# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2513326'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_4a                  
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Au1             2.98 eA-3
RESPONSE: Residual density from heavy atom. The residual density peak could not be modelled as any other atom.
;
_vrf_PLAT971_4a_2                
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Au1             2.96 eA-3
RESPONSE: RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4a_3                
;
PROBLEM: Check Calcd Resid. Dens.  0.97Ang From Au2             2.78 eA-3
RESPONSE: RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4a_4                
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Au2             2.73 eA-3
RESPONSE: RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4a_5                
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Au1             2.56 eA-3
RESPONSE: RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4a_6                
;
PROBLEM: Check Calcd Resid. Dens.  1.31Ang From Au2             2.31 eA-3
RESPONSE: Residual density from heavy atom. The residual density peak could not
;
# Added during the CSD deposition process: Wednesday 11 February 2026 12:40 PM
# end Validation Reply Form

_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H74 Au2 Br2 N4, 8(C H2 Cl2)'
_chemical_formula_sum            'C84 H74 Au2 Br2 N4'
_chemical_formula_weight         1693.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 Br2 Au2'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'

_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                   11.07145(16)
_cell_length_b                   20.3030(2)
_cell_length_c                   23.5096(2)
_cell_angle_alpha                110.3600(9)
_cell_angle_beta                 100.7232(10)
_cell_angle_gamma                102.8750(11)
_cell_volume                     4624.64(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53465
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0200
_cell_measurement_theta_min      2.1460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 14 0.0796
4 3 -14 0.1218
0 12 -1 0.0513
0 -12 1 0.0396
-2 9 -13 0.1017
-3 12 -1 0.0870
2 -9 13 0.0157
0 -8 -6 0.0594
-7 0 3 0.1774
-1 9 7 0.0303
0 -1 -13 0.0734
7 0 -3 0.1611
1 8 6 0.0466
1 8 -15 0.0870
-1 -9 -6 0.0568

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
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
-3.7350 -1.6425 14.1844 0.1739 0.7485 0.6400
3.7134 2.5518 -14.2943 -0.1846 -0.7922 -0.5817
-0.4189 12.2611 -1.0049 -0.1401 -0.5669 0.8118
0.4653 -12.2287 0.8261 0.1378 0.5570 -0.8190
-1.8025 8.7544 -13.2293 0.4776 -0.8739 -0.0903
-3.2116 12.3512 -0.5561 0.2550 -0.4784 0.8403
1.9107 -9.1298 12.9605 -0.4787 0.8766 0.0495
0.1696 -8.4370 -6.4872 0.3187 0.1012 -0.9424
-7.0377 0.4869 2.8137 0.9428 0.2803 0.1803
-0.7877 8.5655 6.7996 -0.2394 -0.0776 0.9678
0.0365 -1.4588 -12.9415 0.3914 -0.4637 -0.7949
7.0352 -0.4582 -2.8376 -0.9423 -0.2825 -0.1796
1.0279 7.9047 5.8930 -0.4674 -0.1339 0.8739
0.6650 7.7113 -14.7086 0.1774 -0.9541 -0.2415
-0.6594 -8.5057 -5.5030 0.4135 0.1663 -0.8952

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108597
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 126.00   0.50    0.15    --   80.75  22.00 149.09  118
  2  ω     66.00  99.00   0.50    0.15    --   80.75  22.00  95.29   66
  3  ω     62.00 104.00   0.50    0.15    --   80.75  21.00  60.25   84
  4  ω     83.00 115.00   0.50    0.15    --   80.75  20.00 117.84   64
  5  ω     62.00 126.00   0.50    0.15    --   80.75  21.00  22.36  128
  6  ω     75.00 105.00   0.50    0.15    --   61.86  15.00  30.00   60
  7  ω     97.00 122.00   0.50    0.15    --   80.75  22.00 -35.57   50
  8  ω     71.00 101.00   0.50    0.15    --   80.75  22.00-174.48   60
  9  ω     83.00 109.00   0.50    0.15    --   80.75  21.00-154.31   52
 10  ω     60.00  96.00   0.50    0.15    --   80.75  20.00-102.49   72
 11  ω     50.00  90.00   0.50    0.15    --   80.75  15.00 -20.19   80
 12  ω     42.00  71.00   0.50    0.15    --   61.86  15.00 120.00   58
 13  ω     75.00 102.00   0.50    0.15    --   61.86  15.00 120.00   54
 14  ω     45.00 115.00   0.50    0.15    --   80.75   3.00 114.80  140
 15  ω     52.00  85.00   0.50    0.15    --   61.86   0.00  90.00   66
 16  ω     26.00  54.00   0.50    0.15    --   61.86   0.00  60.00   56
 17  ω     41.00  66.00   0.50    0.15    --   75.43   0.00 -30.00   50
 18  ω     83.00 111.00   0.50    0.15    --   75.43   0.00 -30.00   56
 19  ω     84.00 116.00   0.50    0.15    --   80.75  12.00 -56.05   64
 20  ω     46.00  79.00   0.50    0.15    --   80.75   6.00-168.98   66
 21  ω     43.00 114.00   0.50    0.15    --   80.75  -1.00-130.14  142
 22  ω     40.00  66.00   0.50    0.15    --   80.75 -61.00   4.22   52
 23  ω     85.00 110.00   0.50    0.15    --   80.75-128.00 -81.10   50
 24  ω     42.00  72.00   0.50    0.15    --   80.75-128.00 -81.10   60
 25  ω     55.00 108.00   0.50    0.15    --   80.75-125.00   3.72  106
 26  ω     58.00 111.00   0.50    0.15    --   80.75-129.00  37.78  106
 27  ω     40.00  66.00   0.50    0.15    --   80.75 -59.00 174.78   52
 28  ω     48.00  76.00   0.50    0.15    --   80.75-116.00  45.68   56
 29  ω     78.00 110.00   0.50    0.15    --   80.75-133.00  54.55   64
 30  ω     51.00  96.00   0.50    0.15    --   80.75-115.00 140.94   90
 31  ω     59.00 101.00   0.50    0.15    --   80.75-114.00  79.64   84
 32  ω     49.00 102.00   0.50    0.15    --   80.75-118.00 -51.11  106
 33  ω     39.00 103.00   0.50    0.15    --   80.75-122.00-105.04  128
 34  ω     56.00  84.00   0.50    0.15    --   80.75-120.00-157.43   56
 35  ω     45.00  70.00   0.50    0.15    --   80.75-110.00-177.34   50
 36  ω     70.00  95.00   0.50    0.15    --   80.75-111.00-144.65   50
 37  ω     60.00  86.00   0.50    0.15    --   80.75-102.00-105.24   52
 38  ω     33.00  69.00   0.50    0.15    --   61.86 -95.00 -90.00   72
 39  ω     39.00  68.00   0.50    0.15    --   61.86 -95.00   0.00   58
 40  ω     68.00  93.00   0.50    0.15    --   80.75-109.00  44.09   50
 41  ω     49.00  75.00   0.50    0.15    --   80.75-109.00  69.79   52
 42  ω     25.00  58.00   0.50    0.15    --   61.86 -95.00 120.00   66
 43  ω     24.00  53.00   0.50    0.15    --   61.86 -95.00  60.00   58
 44  ω     24.00  68.00   0.50    0.15    --   61.86 -95.00 -30.00   88
 45  ω     55.00  80.00   0.50    0.15    --   75.43 -95.00 -90.00   50
 46  ω     33.00  59.00   0.50    0.15    --   61.86 -95.00-150.00   52
 47  ω     25.00  68.00   0.50    0.15    --   61.86 -95.00-180.00   86
 48  ω   -120.00 -44.00   0.50    0.15    --  -74.78 -15.00 120.00  152
 49  ω   -113.00 -88.00   0.50    0.15    --  -79.25 -66.00 115.06   50
 50  ω   -118.00 -91.00   0.50    0.15    --  -79.25 -62.00  50.50   54
 51  ω   -108.00 -31.00   0.50    0.15    --  -62.83 -15.00-150.00  154
 52  ω    -63.00 -38.00   0.50    0.15    --  -79.25  57.00 -68.32   50
 53  ω    -64.00 -39.00   0.50    0.15    --  -79.25  65.00-110.49   50
 54  ω    -65.00 -40.00   0.50    0.15    --  -79.25  65.00 -26.38   50
 55  ω    -70.00 -40.00   0.50    0.15    --  -79.25  66.00  -0.36   60
 56  ω    -71.00 -46.00   0.50    0.15    --  -79.25  68.00  80.47   50
 57  ω   -116.00 -90.00   0.50    0.15    --  -79.25 139.00 -45.24   52
 58  ω   -115.00 -64.00   0.50    0.15    --  -79.25 138.00-167.43  102
 59  ω   -116.00 -66.00   0.50    0.15    --  -79.25 139.00  60.71  100
 60  ω   -116.00 -90.00   0.50    0.15    --  -79.25 139.00  95.69   52
 61  ω   -114.00 -88.00   0.50    0.15    --  -79.25 136.00 117.59   52
 62  ω   -114.00 -79.00   0.50    0.15    --  -79.25 136.00 139.06   70
 63  ω    -70.00 -42.00   0.50    0.15    --  -79.25 136.00 117.59   56
 64  ω    -88.00 -59.00   0.50    0.15    --  -79.25 130.00  78.73   58
 65  ω   -110.00 -57.00   0.50    0.15    --  -79.25 130.00  18.39  106
 66  ω   -100.00 -33.00   0.50    0.15    --  -74.78 125.00  90.00  134
 67  ω   -101.00 -75.00   0.50    0.15    --  -74.78 125.00-120.00   52
 68  ω   -113.00 -58.00   0.50    0.15    --  -79.25 135.00-123.20  110
 69  ω   -113.00 -87.00   0.50    0.15    --  -79.25 135.00-148.21   52
 70  ω   -103.00 -77.00   0.50    0.15    --  -76.46 125.00-150.00   52
 71  ω    -67.00 -23.00   0.50    0.15    --  -62.83 125.00-180.00   88
 72  ω    -58.00 -33.00   0.50    0.15    --  -74.78 125.00-120.00   50
 73  ω    -99.00 -53.00   0.50    0.15    --  -74.78 125.00 -30.00   92
 74  ω    -67.00 -42.00   0.50    0.15    --  -79.25  98.00 -82.09   50
 75  ω   -101.00 -34.00   0.50    0.15    --  -74.78 125.00  30.00  134
 76  ω   -105.00 -60.00   0.50    0.15    --  -79.25 123.00  38.01   90
 77  ω    -92.00 -67.00   0.50    0.15    --  -79.25 102.00 129.12   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1466777000
_diffrn_orient_matrix_UB_12      -0.0187780000
_diffrn_orient_matrix_UB_13      -0.0285402000
_diffrn_orient_matrix_UB_21      -0.0265914000
_diffrn_orient_matrix_UB_22      -0.0438122000
_diffrn_orient_matrix_UB_23      0.0406919000
_diffrn_orient_matrix_UB_31      0.0006393000
_diffrn_orient_matrix_UB_32      0.0706089000
_diffrn_orient_matrix_UB_33      0.0534626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16649
_reflns_number_total             18693
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.877
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         18693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.027
_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)+(0.0955P)²+33.0725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.74(6)
 0.26(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C56(H56), C70(H70)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C46(H46A,H46B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41),
 C42(H42), C43(H43), C44(H44), C52(H52), C54(H54), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80),
  C81(H81), C82(H82)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C69(H69A,H69B,
 H69C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68164(3) 0.46831(2) 0.35665(2) 0.03222(9) Uani 1 1 d . . . . .
Au2 Au 0.81440(3) 0.03794(2) 0.26802(2) 0.03060(8) Uani 1 1 d . . . . .
Br1 Br 0.47570(8) 0.46187(5) 0.37665(4) 0.0501(2) Uani 1 1 d . . . . .
Br2 Br 1.00908(8) 0.00434(5) 0.26655(4) 0.0479(2) Uani 1 1 d . . . . .
N1 N 0.9456(5) 0.5366(3) 0.3502(2) 0.0276(11) Uani 1 1 d . . . . .
N2 N 0.9149(5) 0.4231(3) 0.3361(2) 0.0285(11) Uani 1 1 d . . . . .
N3 N 0.6217(5) 0.1237(3) 0.2745(3) 0.0304(11) Uani 1 1 d . . . . .
N4 N 0.5299(5) 0.0069(3) 0.2361(3) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.8581(6) 0.4755(4) 0.3464(3) 0.0258(12) Uani 1 1 d . . . . .
C2 C 1.0618(6) 0.5218(4) 0.3442(3) 0.0297(13) Uani 1 1 d . . . . .
C3 C 1.0419(6) 0.4504(4) 0.3342(3) 0.0292(13) Uani 1 1 d . . . . .
C4 C 0.9156(6) 0.6030(4) 0.3556(3) 0.0271(12) Uani 1 1 d . . . . .
C5 C 0.9314(6) 0.6574(3) 0.4151(3) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.9017(6) 0.7215(4) 0.4180(3) 0.0309(13) Uani 1 1 d . . . . .
H6 H 0.9125 0.7588 0.4582 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8561(7) 0.7324(4) 0.3632(3) 0.0320(14) Uani 1 1 d . . . . .
C8 C 0.8366(7) 0.6749(4) 0.3045(3) 0.0310(13) Uani 1 1 d . . . . .
H8 H 0.8024 0.6807 0.2670 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8647(6) 0.6103(4) 0.2987(3) 0.0273(12) Uani 1 1 d . . . . .
C10 C 0.9754(6) 0.6436(4) 0.4746(3) 0.0285(13) Uani 1 1 d . . . . .
H10 H 0.9445 0.5888 0.4610 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9074(7) 0.6759(4) 0.5247(3) 0.0310(13) Uani 1 1 d . . . . .
C12 C 0.7869(7) 0.6342(4) 0.5186(3) 0.0339(14) Uani 1 1 d . . . . .
H12 H 0.7487 0.5868 0.4845 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7192(8) 0.6596(4) 0.5610(4) 0.0408(16) Uani 1 1 d . . . . .
H13 H 0.6363 0.6293 0.5568 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7735(8) 0.7297(5) 0.6099(4) 0.0432(17) Uani 1 1 d . . . . .
H14 H 0.7268 0.7481 0.6386 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8955(8) 0.7726(5) 0.6166(4) 0.0435(17) Uani 1 1 d . . . . .
H15 H 0.9339 0.8201 0.6505 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9621(7) 0.7456(4) 0.5733(3) 0.0376(15) Uani 1 1 d . . . . .
H16 H 1.0454 0.7753 0.5773 0.045 Uiso 1 1 calc R U . . .
C17 C 1.1224(7) 0.6673(4) 0.4998(3) 0.0311(13) Uani 1 1 d . . . . .
C18 C 1.1811(7) 0.6186(4) 0.5151(3) 0.0379(15) Uani 1 1 d . . . . .
H18 H 1.1300 0.5716 0.5102 0.045 Uiso 1 1 calc R U . . .
C19 C 1.3139(8) 0.6402(5) 0.5374(4) 0.0453(19) Uani 1 1 d . . . . .
H19 H 1.3535 0.6072 0.5475 0.054 Uiso 1 1 calc R U . . .
C20 C 1.3909(8) 0.7075(5) 0.5454(3) 0.0440(18) Uani 1 1 d . . . . .
H20 H 1.4823 0.7206 0.5607 0.053 Uiso 1 1 calc R U . . .
C21 C 1.3342(8) 0.7566(5) 0.5312(3) 0.0454(18) Uani 1 1 d . . . . .
H21 H 1.3864 0.8041 0.5377 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2006(7) 0.7355(4) 0.5072(3) 0.0356(15) Uani 1 1 d . . . . .
H22 H 1.1619 0.7681 0.4957 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8267(8) 0.8013(4) 0.3668(4) 0.0403(16) Uani 1 1 d . . . . .
H23A H 0.7994 0.7994 0.3240 0.060 Uiso 1 1 calc R U . . .
H23B H 0.9043 0.8439 0.3921 0.060 Uiso 1 1 calc R U . . .
H23C H 0.7571 0.8061 0.3868 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8435(6) 0.5491(4) 0.2346(3) 0.0291(13) Uani 1 1 d . . . . .
H24 H 0.8292 0.5021 0.2410 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9624(7) 0.5582(4) 0.2105(3) 0.0339(14) Uani 1 1 d . . . . .
C26 C 1.0380(7) 0.6279(4) 0.2190(3) 0.0370(15) Uani 1 1 d . . . . .
H26 H 1.0144 0.6706 0.2387 0.044 Uiso 1 1 calc R U . . .
C27 C 1.1497(8) 0.6339(5) 0.1981(4) 0.0447(17) Uani 1 1 d . . . . .
H27 H 1.2023 0.6811 0.2041 0.054 Uiso 1 1 calc R U . . .
C28 C 1.1827(9) 0.5718(5) 0.1691(4) 0.050(2) Uani 1 1 d . . . . .
H28 H 1.2564 0.5762 0.1538 0.060 Uiso 1 1 calc R U . . .
C29 C 1.1127(10) 0.5057(6) 0.1621(5) 0.061(2) Uani 1 1 d . . . . .
H29 H 1.1394 0.4637 0.1440 0.073 Uiso 1 1 calc R U . . .
C30 C 1.0002(9) 0.4977(5) 0.1810(4) 0.0462(18) Uani 1 1 d . . . . .
H30 H 0.9485 0.4498 0.1736 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7186(7) 0.5409(4) 0.1877(3) 0.0307(13) Uani 1 1 d . . . . .
C32 C 0.7156(8) 0.5520(4) 0.1323(3) 0.0396(16) Uani 1 1 d . . . . .
H32 H 0.7949 0.5676 0.1235 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6030(9) 0.5412(4) 0.0904(4) 0.0472(19) Uani 1 1 d . . . . .
H33 H 0.6040 0.5477 0.0523 0.057 Uiso 1 1 calc R U . . .
C34 C 0.4871(9) 0.5208(4) 0.1033(4) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.4080 0.5142 0.0747 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4868(8) 0.5099(4) 0.1590(4) 0.0445(17) Uani 1 1 d . . . . .
H35 H 0.4077 0.4957 0.1684 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6023(7) 0.5199(4) 0.1999(3) 0.0372(15) Uani 1 1 d . . . . .
H36 H 0.6019 0.5123 0.2375 0.045 Uiso 1 1 calc R U . . .
C37 C 1.1798(7) 0.5799(4) 0.3489(3) 0.0339(14) Uani 1 1 d . . . . .
H37A H 1.2184 0.6158 0.3930 0.051 Uiso 1 1 calc R U . . .
H37B H 1.1544 0.6054 0.3223 0.051 Uiso 1 1 calc R U . . .
H37C H 1.2430 0.5564 0.3343 0.051 Uiso 1 1 calc R U . . .
C38 C 1.1288(8) 0.4035(4) 0.3224(4) 0.0458(18) Uani 1 1 d . . . . .
H38A H 1.0928 0.3644 0.2794 0.069 Uiso 1 1 calc R U . . .
H38B H 1.1358 0.3812 0.3532 0.069 Uiso 1 1 calc R U . . .
H38C H 1.2148 0.4342 0.3268 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8547(7) 0.3468(4) 0.3269(3) 0.0334(14) Uani 1 1 d . . . . .
H39A H 0.7822 0.3454 0.3461 0.040 Uiso 1 1 calc R U . . .
H39B H 0.9190 0.3309 0.3497 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8041(7) 0.2929(4) 0.2585(3) 0.0297(13) Uani 1 1 d . . . . .
C41 C 0.8231(7) 0.3144(4) 0.2096(3) 0.0355(15) Uani 1 1 d . . . . .
H41 H 0.8661 0.3646 0.2192 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7794(8) 0.2624(4) 0.1466(3) 0.0393(16) Uani 1 1 d . . . . .
H42 H 0.7918 0.2772 0.1135 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7180(8) 0.1892(4) 0.1331(3) 0.0387(16) Uani 1 1 d . . . . .
H43 H 0.6904 0.1536 0.0905 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6963(7) 0.1671(4) 0.1805(3) 0.0329(14) Uani 1 1 d . . . . .
H44 H 0.6517 0.1169 0.1703 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7397(7) 0.2187(4) 0.2438(3) 0.0296(13) Uani 1 1 d . . . . .
C46 C 0.7199(7) 0.1946(4) 0.2968(3) 0.0319(14) Uani 1 1 d . . . . .
H46A H 0.8028 0.1919 0.3188 0.038 Uiso 1 1 calc R U . . .
H46B H 0.6950 0.2325 0.3279 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6452(6) 0.0577(4) 0.2617(3) 0.0267(12) Uani 1 1 d . . . . .
C48 C 0.4311(6) 0.0377(4) 0.2324(3) 0.0287(13) Uani 1 1 d . . . . .
C49 C 0.4871(6) 0.1126(4) 0.2567(3) 0.0294(13) Uani 1 1 d . . . . .
C50 C 0.5145(6) -0.0721(3) 0.2150(3) 0.0295(13) Uani 1 1 d . . . . .
C51 C 0.4925(6) -0.1063(4) 0.2558(3) 0.0280(12) Uani 1 1 d . . . . .
C52 C 0.4826(7) -0.1804(4) 0.2351(3) 0.0323(14) Uani 1 1 d . . . . .
H52 H 0.4657 -0.2049 0.2620 0.039 Uiso 1 1 calc R U . . .
C53 C 0.4962(7) -0.2207(4) 0.1766(3) 0.0351(15) Uani 1 1 d . . . . .
C54 C 0.5190(7) -0.1841(4) 0.1366(3) 0.0324(14) Uani 1 1 d . . . . .
H54 H 0.5296 -0.2104 0.0966 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5261(6) -0.1105(4) 0.1546(3) 0.0285(13) Uani 1 1 d . . . . .
C56 C 0.4848(7) -0.0628(4) 0.3221(3) 0.0309(13) Uani 1 1 d . . . . .
H56 H 0.4495 -0.0224 0.3194 0.037 Uiso 1 1 calc R U . . .
C57 C 0.6180(7) -0.0251(4) 0.3707(3) 0.0337(14) Uani 1 1 d . . . . .
C58 C 0.7276(7) -0.0429(4) 0.3594(4) 0.0391(16) Uani 1 1 d . . . . .
H58 H 0.7205 -0.0810 0.3203 0.047 Uiso 1 1 calc R U . . .
C59 C 0.8494(8) -0.0054(4) 0.4051(4) 0.0446(18) Uani 1 1 d . . . . .
H59 H 0.9239 -0.0179 0.3967 0.054 Uiso 1 1 calc R U . . .
C60 C 0.8598(9) 0.0498(5) 0.4622(4) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.9415 0.0758 0.4932 0.067 Uiso 1 1 calc R U . . .
C61 C 0.7498(10) 0.0671(5) 0.4739(4) 0.055(2) Uani 1 1 d . . . . .
H61 H 0.7571 0.1048 0.5133 0.066 Uiso 1 1 calc R U . . .
C62 C 0.6288(8) 0.0301(4) 0.4290(3) 0.0415(17) Uani 1 1 d . . . . .
H62 H 0.5543 0.0423 0.4379 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3884(7) -0.1109(4) 0.3412(3) 0.0331(14) Uani 1 1 d . . . . .
C64 C 0.4233(8) -0.1513(4) 0.3739(3) 0.0380(15) Uani 1 1 d . . . . .
H64 H 0.5122 -0.1461 0.3890 0.046 Uiso 1 1 calc R U . . .
C65 C 0.3304(8) -0.2000(4) 0.3855(4) 0.0401(16) Uani 1 1 d . . . . .
H65 H 0.3560 -0.2283 0.4074 0.048 Uiso 1 1 calc R U . . .
C66 C 0.2003(8) -0.2071(4) 0.3648(3) 0.0436(18) Uani 1 1 d . . . . .
H66 H 0.1369 -0.2405 0.3723 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1643(8) -0.1663(5) 0.3339(4) 0.0470(18) Uani 1 1 d . . . . .
H67 H 0.0755 -0.1705 0.3204 0.056 Uiso 1 1 calc R U . . .
C68 C 0.2582(8) -0.1179(4) 0.3220(3) 0.0411(16) Uani 1 1 d . . . . .
H68 H 0.2320 -0.0894 0.3003 0.049 Uiso 1 1 calc R U . . .
C69 C 0.4877(10) -0.3007(4) 0.1559(4) 0.050(2) Uani 1 1 d . . . . .
H69A H 0.3980 -0.3315 0.1326 0.075 Uiso 1 1 calc R U . . .
H69B H 0.5162 -0.3107 0.1932 0.075 Uiso 1 1 calc R U . . .
H69C H 0.5434 -0.3121 0.1284 0.075 Uiso 1 1 calc R U . . .
C70 C 0.5389(6) -0.0729(4) 0.1082(3) 0.0296(13) Uani 1 1 d . . . . .
H70 H 0.5851 -0.0191 0.1345 0.036 Uiso 1 1 calc R U . . .
C71 C 0.4052(7) -0.0788(4) 0.0702(3) 0.0335(14) Uani 1 1 d . . . . .
C72 C 0.2975(7) -0.1392(4) 0.0535(3) 0.0378(15) Uani 1 1 d . . . . .
H72 H 0.3054 -0.1792 0.0645 0.045 Uiso 1 1 calc R U . . .
C73 C 0.1760(8) -0.1410(5) 0.0201(4) 0.0463(18) Uani 1 1 d . . . . .
H73 H 0.1024 -0.1827 0.0083 0.056 Uiso 1 1 calc R U . . .
C74 C 0.1630(8) -0.0840(5) 0.0047(4) 0.0443(18) Uani 1 1 d . . . . .
H74 H 0.0804 -0.0854 -0.0169 0.053 Uiso 1 1 calc R U . . .
C75 C 0.2712(8) -0.0233(5) 0.0206(4) 0.0438(17) Uani 1 1 d . . . . .
H75 H 0.2633 0.0161 0.0087 0.053 Uiso 1 1 calc R U . . .
C76 C 0.3909(8) -0.0211(4) 0.0542(3) 0.0369(15) Uani 1 1 d . . . . .
H76 H 0.4641 0.0209 0.0662 0.044 Uiso 1 1 calc R U . . .
C77 C 0.6226(7) -0.1018(4) 0.0664(3) 0.0350(15) Uani 1 1 d . . . . .
C78 C 0.5749(8) -0.1466(4) 0.0027(4) 0.0411(16) Uani 1 1 d . . . . .
H78 H 0.4846 -0.1617 -0.0173 0.049 Uiso 1 1 calc R U . . .
C79 C 0.6550(8) -0.1701(4) -0.0330(4) 0.0450(18) Uani 1 1 d . . . . .
H79 H 0.6192 -0.2012 -0.0768 0.054 Uiso 1 1 calc R U . . .
C80 C 0.7878(9) -0.1486(4) -0.0051(4) 0.0454(18) Uani 1 1 d . . . . .
H80 H 0.8422 -0.1657 -0.0297 0.054 Uiso 1 1 calc R U . . .
C81 C 0.8403(8) -0.1022(5) 0.0587(4) 0.0427(17) Uani 1 1 d . . . . .
H81 H 0.9307 -0.0871 0.0782 0.051 Uiso 1 1 calc R U . . .
C82 C 0.7563(7) -0.0777(4) 0.0941(3) 0.0383(16) Uani 1 1 d . . . . .
H82 H 0.7916 -0.0444 0.1374 0.046 Uiso 1 1 calc R U . . .
C83 C 0.2897(7) -0.0059(4) 0.2059(3) 0.0350(14) Uani 1 1 d . . . . .
H83A H 0.2386 0.0261 0.2223 0.053 Uiso 1 1 calc R U . . .
H83B H 0.2732 -0.0475 0.2185 0.053 Uiso 1 1 calc R U . . .
H83C H 0.2649 -0.0248 0.1596 0.053 Uiso 1 1 calc R U . . .
C84 C 0.4325(8) 0.1741(4) 0.2649(4) 0.0388(16) Uani 1 1 d . . . . .
H84A H 0.3378 0.1546 0.2518 0.058 Uiso 1 1 calc R U . . .
H84B H 0.4602 0.1996 0.2387 0.058 Uiso 1 1 calc R U . . .
H84C H 0.4633 0.2089 0.3095 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.3970(9) . ?
Au1 C1 1.992(6) . ?
Au2 Br2 2.4040(8) . ?
Au2 C47 1.991(6) . ?
N1 C1 1.357(8) . ?
N1 C2 1.405(8) . ?
N1 C4 1.430(8) . ?
N2 C1 1.326(8) . ?
N2 C3 1.406(9) . ?
N2 C39 1.464(8) . ?
N3 C46 1.447(8) . ?
N3 C47 1.364(9) . ?
N3 C49 1.414(9) . ?
N4 C47 1.324(8) . ?
N4 C48 1.379(8) . ?
N4 C50 1.462(8) . ?
C2 C3 1.344(9) . ?
C2 C37 1.511(9) . ?
C3 C38 1.494(10) . ?
C4 C5 1.398(9) . ?
C4 C9 1.423(8) . ?
C5 C6 1.393(9) . ?
C5 C10 1.535(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(9) . ?
C7 C8 1.403(10) . ?
C7 C23 1.483(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(9) . ?
C9 C24 1.517(9) . ?
C10 H10 1.0000 . ?
C10 C11 1.548(9) . ?
C10 C17 1.525(9) . ?
C11 C12 1.363(10) . ?
C11 C16 1.382(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(9) . ?
C17 C22 1.393(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(10) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.527(10) . ?
C24 C31 1.536(9) . ?
C25 C26 1.397(10) . ?
C25 C30 1.381(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.329(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(9) . ?
C31 C36 1.377(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.357(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.505(9) . ?
C40 C41 1.398(9) . ?
C40 C45 1.402(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(9) . ?
C45 C46 1.521(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C49 1.367(9) . ?
C48 C83 1.503(9) . ?
C49 C84 1.473(9) . ?
C50 C51 1.392(9) . ?
C50 C55 1.407(9) . ?
C51 C52 1.382(9) . ?
C51 C56 1.532(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(9) . ?
C53 C54 1.412(9) . ?
C53 C69 1.500(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(9) . ?
C55 C70 1.544(8) . ?
C56 H56 1.0000 . ?
C56 C57 1.525(10) . ?
C56 C63 1.520(9) . ?
C57 C58 1.386(11) . ?
C57 C62 1.401(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.410(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(10) . ?
C63 C68 1.387(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.394(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.351(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.405(11) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.534(9) . ?
C70 C77 1.533(10) . ?
C71 C72 1.385(10) . ?
C71 C76 1.382(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.412(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.355(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.396(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(10) . ?
C77 C82 1.396(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.379(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.418(11) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C1 Au1 Br1 175.99(17) . . ?
C47 Au2 Br2 174.71(18) . . ?
C1 N1 C2 109.8(5) . . ?
C1 N1 C4 122.8(5) . . ?
C2 N1 C4 127.3(5) . . ?
C1 N2 C3 110.8(5) . . ?
C1 N2 C39 125.3(6) . . ?
C3 N2 C39 123.9(6) . . ?
C47 N3 C46 125.0(6) . . ?
C47 N3 C49 110.4(5) . . ?
C49 N3 C46 124.2(6) . . ?
C47 N4 C48 112.1(5) . . ?
C47 N4 C50 121.9(6) . . ?
C48 N4 C50 126.0(6) . . ?
N1 C1 Au1 126.0(5) . . ?
N2 C1 Au1 127.7(4) . . ?
N2 C1 N1 106.3(5) . . ?
N1 C2 C37 122.4(6) . . ?
C3 C2 N1 106.6(6) . . ?
C3 C2 C37 131.0(6) . . ?
N2 C3 C38 122.8(6) . . ?
C2 C3 N2 106.5(6) . . ?
C2 C3 C38 130.7(7) . . ?
C5 C4 N1 120.5(5) . . ?
C5 C4 C9 121.5(6) . . ?
C9 C4 N1 117.9(6) . . ?
C4 C5 C10 119.3(6) . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 C10 122.1(6) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(6) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C23 121.5(6) . . ?
C8 C7 C6 117.5(6) . . ?
C8 C7 C23 121.0(6) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C4 C9 C24 120.5(6) . . ?
C8 C9 C4 117.3(6) . . ?
C8 C9 C24 122.2(6) . . ?
C5 C10 H10 106.1 . . ?
C5 C10 C11 111.3(5) . . ?
C11 C10 H10 106.1 . . ?
C17 C10 C5 112.1(5) . . ?
C17 C10 H10 106.1 . . ?
C17 C10 C11 114.4(5) . . ?
C12 C11 C10 117.8(6) . . ?
C12 C11 C16 119.5(7) . . ?
C16 C11 C10 122.7(6) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(7) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.3(7) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 119.3(6) . . ?
C22 C17 C10 121.8(6) . . ?
C22 C17 C18 118.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(7) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.6 . . ?
C9 C24 C25 112.5(5) . . ?
C9 C24 C31 110.1(5) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C31 114.1(5) . . ?
C31 C24 H24 106.6 . . ?
C26 C25 C24 121.2(6) . . ?
C30 C25 C24 120.7(7) . . ?
C30 C25 C26 118.1(7) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(9) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.3(8) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C24 123.5(6) . . ?
C36 C31 C24 118.8(6) . . ?
C36 C31 C32 117.6(7) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(8) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(8) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(7) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.7(7) . . ?
C35 C36 H36 119.2 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 108.8 . . ?
N2 C39 H39B 108.8 . . ?
N2 C39 C40 113.8(5) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C41 C40 C39 121.8(6) . . ?
C41 C40 C45 119.3(6) . . ?
C45 C40 C39 118.8(6) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C46 119.7(6) . . ?
C44 C45 C40 119.6(6) . . ?
C44 C45 C46 120.7(6) . . ?
N3 C46 C45 113.1(5) . . ?
N3 C46 H46A 109.0 . . ?
N3 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N3 C47 Au2 128.4(5) . . ?
N4 C47 Au2 125.7(5) . . ?
N4 C47 N3 105.4(5) . . ?
N4 C48 C83 124.4(6) . . ?
C49 C48 N4 107.1(6) . . ?
C49 C48 C83 128.4(6) . . ?
N3 C49 C84 122.7(6) . . ?
C48 C49 N3 104.9(6) . . ?
C48 C49 C84 132.4(6) . . ?
C51 C50 N4 119.0(6) . . ?
C51 C50 C55 122.1(6) . . ?
C55 C50 N4 118.9(6) . . ?
C50 C51 C56 121.3(6) . . ?
C52 C51 C50 117.6(6) . . ?
C52 C51 C56 121.1(6) . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.7(6) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 C54 118.1(6) . . ?
C52 C53 C69 121.7(6) . . ?
C54 C53 C69 120.2(6) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(6) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C70 120.9(6) . . ?
C54 C55 C50 118.4(6) . . ?
C54 C55 C70 120.6(6) . . ?
C51 C56 H56 106.5 . . ?
C57 C56 C51 112.1(6) . . ?
C57 C56 H56 106.5 . . ?
C63 C56 C51 110.8(5) . . ?
C63 C56 H56 106.5 . . ?
C63 C56 C57 113.9(5) . . ?
C58 C57 C56 123.0(6) . . ?
C58 C57 C62 119.1(7) . . ?
C62 C57 C56 117.9(7) . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.1(8) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(8) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(8) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(8) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 H62 120.3 . . ?
C61 C62 C57 119.4(8) . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C56 122.8(7) . . ?
C64 C63 C68 117.9(7) . . ?
C68 C63 C56 119.2(6) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(7) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(7) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(7) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 119.9(8) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 121.2(7) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C53 C69 H69A 109.5 . . ?
C53 C69 H69B 109.5 . . ?
C53 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C55 C70 H70 106.9 . . ?
C71 C70 C55 110.8(5) . . ?
C71 C70 H70 106.9 . . ?
C77 C70 C55 111.5(5) . . ?
C77 C70 H70 106.9 . . ?
C77 C70 C71 113.4(5) . . ?
C72 C71 C70 121.9(6) . . ?
C76 C71 C70 119.1(6) . . ?
C76 C71 C72 119.0(7) . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.7(7) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(8) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(8) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.4 . . ?
C76 C75 C74 119.2(7) . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 121.3(7) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C70 124.0(7) . . ?
C78 C77 C82 118.1(7) . . ?
C82 C77 C70 117.8(6) . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.6(8) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.5(7) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(7) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.7 . . ?
C80 C81 C82 118.7(7) . . ?
C82 C81 H81 120.7 . . ?
C77 C82 C81 121.2(7) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C48 C83 H83A 109.5 . . ?
C48 C83 H83B 109.5 . . ?
C48 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C49 C84 H84A 109.5 . . ?
C49 C84 H84B 109.5 . . ?
C49 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
N1 C2 C3 N2 -1.6(7) . . . . ?
N1 C2 C3 C38 177.8(7) . . . . ?
N1 C4 C5 C6 179.6(6) . . . . ?
N1 C4 C5 C10 -2.9(9) . . . . ?
N1 C4 C9 C8 -179.7(6) . . . . ?
N1 C4 C9 C24 0.0(9) . . . . ?
N2 C39 C40 C41 4.5(10) . . . . ?
N2 C39 C40 C45 -177.4(6) . . . . ?
N4 C48 C49 N3 0.1(7) . . . . ?
N4 C48 C49 C84 179.4(7) . . . . ?
N4 C50 C51 C52 -178.0(6) . . . . ?
N4 C50 C51 C56 -0.3(9) . . . . ?
N4 C50 C55 C54 176.2(6) . . . . ?
N4 C50 C55 C70 -7.1(9) . . . . ?
C1 N1 C2 C3 2.4(7) . . . . ?
C1 N1 C2 C37 -177.7(6) . . . . ?
C1 N1 C4 C5 88.5(8) . . . . ?
C1 N1 C4 C9 -89.1(7) . . . . ?
C1 N2 C3 C2 0.4(7) . . . . ?
C1 N2 C3 C38 -179.1(6) . . . . ?
C1 N2 C39 C40 99.0(7) . . . . ?
C2 N1 C1 Au1 176.6(4) . . . . ?
C2 N1 C1 N2 -2.1(7) . . . . ?
C2 N1 C4 C5 -95.7(8) . . . . ?
C2 N1 C4 C9 86.7(8) . . . . ?
C3 N2 C1 Au1 -177.6(4) . . . . ?
C3 N2 C1 N1 1.1(7) . . . . ?
C3 N2 C39 C40 -80.1(8) . . . . ?
C4 N1 C1 Au1 -7.0(8) . . . . ?
C4 N1 C1 N2 174.3(5) . . . . ?
C4 N1 C2 C3 -173.9(6) . . . . ?
C4 N1 C2 C37 6.0(10) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C4 C5 C10 C11 -142.8(6) . . . . ?
C4 C5 C10 C17 87.6(7) . . . . ?
C4 C9 C24 C25 -89.6(7) . . . . ?
C4 C9 C24 C31 142.0(6) . . . . ?
C5 C4 C9 C8 2.7(9) . . . . ?
C5 C4 C9 C24 -177.6(6) . . . . ?
C5 C6 C7 C8 2.4(10) . . . . ?
C5 C6 C7 C23 -179.0(7) . . . . ?
C5 C10 C11 C12 83.4(7) . . . . ?
C5 C10 C11 C16 -94.4(8) . . . . ?
C5 C10 C17 C18 -131.8(6) . . . . ?
C5 C10 C17 C22 47.2(8) . . . . ?
C6 C5 C10 C11 34.6(9) . . . . ?
C6 C5 C10 C17 -95.0(7) . . . . ?
C6 C7 C8 C9 -2.6(10) . . . . ?
C7 C8 C9 C4 0.1(10) . . . . ?
C7 C8 C9 C24 -179.6(6) . . . . ?
C8 C9 C24 C25 90.1(7) . . . . ?
C8 C9 C24 C31 -38.3(8) . . . . ?
C9 C4 C5 C6 -2.9(9) . . . . ?
C9 C4 C5 C10 174.6(6) . . . . ?
C9 C24 C25 C26 -39.2(8) . . . . ?
C9 C24 C25 C30 139.0(7) . . . . ?
C9 C24 C31 C32 118.0(7) . . . . ?
C9 C24 C31 C36 -63.3(8) . . . . ?
C10 C5 C6 C7 -177.2(6) . . . . ?
C10 C11 C12 C13 -179.3(6) . . . . ?
C10 C11 C16 C15 178.9(6) . . . . ?
C10 C17 C18 C19 179.5(6) . . . . ?
C10 C17 C22 C21 179.0(6) . . . . ?
C11 C10 C17 C18 100.2(7) . . . . ?
C11 C10 C17 C22 -80.8(8) . . . . ?
C11 C12 C13 C14 1.7(11) . . . . ?
C12 C11 C16 C15 1.2(11) . . . . ?
C12 C13 C14 C15 -1.7(11) . . . . ?
C13 C14 C15 C16 1.4(12) . . . . ?
C14 C15 C16 C11 -1.1(12) . . . . ?
C16 C11 C12 C13 -1.5(10) . . . . ?
C17 C10 C11 C12 -148.2(6) . . . . ?
C17 C10 C11 C16 34.0(9) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C18 C17 C22 C21 -2.0(10) . . . . ?
C18 C19 C20 C21 0.4(12) . . . . ?
C19 C20 C21 C22 -1.9(11) . . . . ?
C20 C21 C22 C17 2.7(11) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
C23 C7 C8 C9 178.8(6) . . . . ?
C24 C25 C26 C27 177.6(6) . . . . ?
C24 C25 C30 C29 -176.2(8) . . . . ?
C24 C31 C32 C33 177.1(7) . . . . ?
C24 C31 C36 C35 -178.4(7) . . . . ?
C25 C24 C31 C32 -9.5(9) . . . . ?
C25 C24 C31 C36 169.1(6) . . . . ?
C25 C26 C27 C28 0.7(12) . . . . ?
C26 C25 C30 C29 2.0(12) . . . . ?
C26 C27 C28 C29 -2.2(14) . . . . ?
C27 C28 C29 C30 3.5(16) . . . . ?
C28 C29 C30 C25 -3.5(15) . . . . ?
C30 C25 C26 C27 -0.7(10) . . . . ?
C31 C24 C25 C26 87.2(8) . . . . ?
C31 C24 C25 C30 -94.6(8) . . . . ?
C31 C32 C33 C34 2.1(12) . . . . ?
C32 C31 C36 C35 0.3(11) . . . . ?
C32 C33 C34 C35 -1.4(12) . . . . ?
C33 C34 C35 C36 0.2(12) . . . . ?
C34 C35 C36 C31 0.3(12) . . . . ?
C36 C31 C32 C33 -1.5(11) . . . . ?
C37 C2 C3 N2 178.5(6) . . . . ?
C37 C2 C3 C38 -2.1(12) . . . . ?
C39 N2 C1 Au1 3.2(9) . . . . ?
C39 N2 C1 N1 -178.1(5) . . . . ?
C39 N2 C3 C2 179.6(6) . . . . ?
C39 N2 C3 C38 0.1(10) . . . . ?
C39 C40 C41 C42 177.5(7) . . . . ?
C39 C40 C45 C44 -177.6(6) . . . . ?
C39 C40 C45 C46 1.2(10) . . . . ?
C40 C41 C42 C43 -0.6(12) . . . . ?
C40 C45 C46 N3 163.0(6) . . . . ?
C41 C40 C45 C44 0.5(10) . . . . ?
C41 C40 C45 C46 179.3(6) . . . . ?
C41 C42 C43 C44 1.7(12) . . . . ?
C42 C43 C44 C45 -1.8(12) . . . . ?
C43 C44 C45 C40 0.7(11) . . . . ?
C43 C44 C45 C46 -178.1(7) . . . . ?
C44 C45 C46 N3 -18.2(9) . . . . ?
C45 C40 C41 C42 -0.5(11) . . . . ?
C46 N3 C47 Au2 -1.0(9) . . . . ?
C46 N3 C47 N4 -173.3(5) . . . . ?
C46 N3 C49 C48 173.5(6) . . . . ?
C46 N3 C49 C84 -5.9(9) . . . . ?
C47 N3 C46 C45 96.5(7) . . . . ?
C47 N3 C49 C48 -0.6(7) . . . . ?
C47 N3 C49 C84 -180.0(6) . . . . ?
C47 N4 C48 C49 0.3(7) . . . . ?
C47 N4 C48 C83 -179.7(6) . . . . ?
C47 N4 C50 C51 95.2(8) . . . . ?
C47 N4 C50 C55 -83.0(8) . . . . ?
C48 N4 C47 Au2 -173.2(4) . . . . ?
C48 N4 C47 N3 -0.7(7) . . . . ?
C48 N4 C50 C51 -85.0(8) . . . . ?
C48 N4 C50 C55 96.8(8) . . . . ?
C49 N3 C46 C45 -76.7(8) . . . . ?
C49 N3 C47 Au2 173.0(4) . . . . ?
C49 N3 C47 N4 0.8(7) . . . . ?
C50 N4 C47 Au2 6.6(8) . . . . ?
C50 N4 C47 N3 179.1(5) . . . . ?
C50 N4 C48 C49 -179.5(6) . . . . ?
C50 N4 C48 C83 0.5(10) . . . . ?
C50 C51 C52 C53 1.3(10) . . . . ?
C50 C51 C56 C57 -85.4(8) . . . . ?
C50 C51 C56 C63 146.1(6) . . . . ?
C50 C55 C70 C71 -85.0(7) . . . . ?
C50 C55 C70 C77 147.6(6) . . . . ?
C51 C50 C55 C54 -1.9(10) . . . . ?
C51 C50 C55 C70 174.8(6) . . . . ?
C51 C52 C53 C54 -1.1(11) . . . . ?
C51 C52 C53 C69 178.7(7) . . . . ?
C51 C56 C57 C58 -14.8(9) . . . . ?
C51 C56 C57 C62 165.0(6) . . . . ?
C51 C56 C63 C64 91.9(8) . . . . ?
C51 C56 C63 C68 -84.4(8) . . . . ?
C52 C51 C56 C57 92.1(7) . . . . ?
C52 C51 C56 C63 -36.3(9) . . . . ?
C52 C53 C54 C55 -0.7(11) . . . . ?
C53 C54 C55 C50 2.2(10) . . . . ?
C53 C54 C55 C70 -174.5(6) . . . . ?
C54 C55 C70 C71 91.6(8) . . . . ?
C54 C55 C70 C77 -35.8(8) . . . . ?
C55 C50 C51 C52 0.2(10) . . . . ?
C55 C50 C51 C56 177.8(6) . . . . ?
C55 C70 C71 C72 -32.6(9) . . . . ?
C55 C70 C71 C76 145.1(6) . . . . ?
C55 C70 C77 C78 109.0(7) . . . . ?
C55 C70 C77 C82 -74.8(8) . . . . ?
C56 C51 C52 C53 -176.3(7) . . . . ?
C56 C57 C58 C59 178.5(6) . . . . ?
C56 C57 C62 C61 -178.4(7) . . . . ?
C56 C63 C64 C65 -174.0(7) . . . . ?
C56 C63 C68 C67 174.7(7) . . . . ?
C57 C56 C63 C64 -35.6(9) . . . . ?
C57 C56 C63 C68 148.1(7) . . . . ?
C57 C58 C59 C60 0.3(11) . . . . ?
C58 C57 C62 C61 1.4(11) . . . . ?
C58 C59 C60 C61 0.5(12) . . . . ?
C59 C60 C61 C62 -0.4(14) . . . . ?
C60 C61 C62 C57 -0.5(13) . . . . ?
C62 C57 C58 C59 -1.3(10) . . . . ?
C63 C56 C57 C58 112.0(7) . . . . ?
C63 C56 C57 C62 -68.1(8) . . . . ?
C63 C64 C65 C66 -1.3(11) . . . . ?
C64 C63 C68 C67 -1.8(11) . . . . ?
C64 C65 C66 C67 -0.5(12) . . . . ?
C65 C66 C67 C68 1.1(12) . . . . ?
C66 C67 C68 C63 0.1(12) . . . . ?
C68 C63 C64 C65 2.4(11) . . . . ?
C69 C53 C54 C55 179.5(7) . . . . ?
C70 C71 C72 C73 178.2(6) . . . . ?
C70 C71 C76 C75 -179.0(6) . . . . ?
C70 C77 C78 C79 178.9(7) . . . . ?
C70 C77 C82 C81 179.7(6) . . . . ?
C71 C70 C77 C78 -16.9(9) . . . . ?
C71 C70 C77 C82 159.3(6) . . . . ?
C71 C72 C73 C74 -0.7(11) . . . . ?
C72 C71 C76 C75 -1.2(10) . . . . ?
C72 C73 C74 C75 1.5(12) . . . . ?
C73 C74 C75 C76 -2.1(11) . . . . ?
C74 C75 C76 C71 2.0(11) . . . . ?
C76 C71 C72 C73 0.6(10) . . . . ?
C77 C70 C71 C72 93.7(8) . . . . ?
C77 C70 C71 C76 -88.6(8) . . . . ?
C77 C78 C79 C80 -0.3(12) . . . . ?
C78 C77 C82 C81 -3.8(11) . . . . ?
C78 C79 C80 C81 -1.1(12) . . . . ?
C79 C80 C81 C82 0.0(11) . . . . ?
C80 C81 C82 C77 2.5(11) . . . . ?
C82 C77 C78 C79 2.7(11) . . . . ?
C83 C48 C49 N3 -179.8(6) . . . . ?
C83 C48 C49 C84 -0.5(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.407 0.500 0.000 1598.7 574.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.161
_oxdiff_exptl_absorpt_empirical_full_min 0.610
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(6)
2 0.26(6)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4g
_database_code_depnum_ccdc_archive 'CCDC 2513330'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C45 H40 Au Br N2'
_chemical_formula_sum            'C45 H40 Au Br N2'
_chemical_formula_weight         885.703
_chemical_oxdiff_formula         'C30 H30 N4 Br2 Au2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -4.01093 7.72879 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.5128(1)
_cell_length_b                   19.5815(1)
_cell_length_c                   17.9622(1)
_cell_angle_alpha                90
_cell_angle_beta                 94.184(1)
_cell_angle_gamma                90
_cell_volume                     3687.78(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33189
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1340
_cell_measurement_theta_min      2.5300
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1738.276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 10 0.0947
-2 8 -8 0.1546
3 -7 -9 0.1502
3 -10 4 0.0841
1 12 -1 0.1602
4 -11 -1 0.1123
-4 10 2 0.1243
0 0 -12 0.1308
6 -6 0 0.1137
-6 6 0 0.1260
-4 1 -9 0.1732
-6 -6 0 0.1583
6 6 0 0.0948
-6 -1 7 0.1842

_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.24
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
1.2704 -5.4607 10.1139 0.1935 0.8278 0.5266
-2.2000 8.1726 -7.8000 -0.2235 -0.9459 -0.2351
2.6436 -7.4444 -8.6052 0.0620 0.2343 -0.9702
3.0836 -10.4810 3.5632 0.2286 0.9560 -0.1840
1.0804 12.4653 -1.4740 -0.7751 -0.5780 0.2551
3.7980 -10.5448 -0.8987 0.1338 0.8301 -0.5413
-3.7854 10.4297 2.0466 -0.1239 -0.7731 0.6220
0.2210 0.1932 -11.6469 -0.0875 -0.4979 -0.8628
6.0546 -5.7890 0.0670 -0.3553 0.8466 -0.3963
-6.0530 5.8033 -0.0153 0.3547 -0.8449 0.4005
-3.7864 0.8272 -9.1745 0.3262 -0.7910 -0.5176
-6.0333 -5.9000 0.0359 0.9639 -0.2650 0.0259
6.0407 5.8790 -0.0765 -0.9638 0.2649 -0.0298
-5.7756 -0.8893 6.8571 0.7055 -0.1897 0.6828

_exptl_crystal_colour            colourless
_exptl_crystal_description       block
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40683
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9876
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9876
_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  67.00   0.50    0.05    --   30.00  63.00  56.02   50
  2  ω     47.00  72.00   0.50    0.05    --   34.00  59.00  24.39   50
  3  ω    -71.00 -46.00   0.50    0.05    --  -34.00 -66.00  57.43   50
  4  ω     54.00  80.00   0.50    0.05    --   42.00  64.00 -44.50   52
  5  ω     54.00  79.00   0.50    0.05    --   42.00  63.00-166.51   50
  6  ω     63.00  88.00   0.50    0.05    --   50.00  59.00 -20.73   50
  7  ω    -92.00 -67.00   0.50    0.05    --  -54.00 -62.00-104.46   50
  8  ω     74.00  99.00   0.50    0.05    --   62.00  63.00  68.08   50
  9  ω   -106.00 -81.00   0.50    0.05    --  -66.00 -56.00-148.40   50
 10  ω   -105.00 -80.00   0.50    0.05    --  -66.00 -57.00-163.13   50
 11  ω   -109.00 -84.00   0.50    0.05    --  -70.00 -52.00 132.05   50
 12  ω    -54.00 -28.00   0.50    0.05    --  -70.00  50.00 133.05   52
 13  ω   -110.00 -85.00   0.50    0.05    --  -70.00 -54.00  14.23   50
 14  ω   -113.00 -88.00   0.50    0.05    --  -70.00 -41.00 110.52   50
 15  ω   -113.00 -88.00   0.50    0.05    --  -70.00 -41.00  27.51   50
 16  ω    -90.00 -38.00   0.50    0.05    --  -70.31 125.00   0.00  104
 17  ω   -112.00 -87.00   0.50    0.05    --  -74.00 -62.00  12.45   50
 18  ω    -84.00 -59.00   0.50    0.05    --  -75.50 101.00  15.89   50
 19  ω   -115.00 -90.00   0.50    0.05    --  -75.50 -57.00  42.43   50
 20  ω     67.00  93.00   0.50    0.05    --   77.85-125.00  30.00   52
 21  ω     68.00  99.00   0.50    0.05    --   77.85-125.00 150.00   62
 22  ω     62.00 101.00   0.50    0.05    --   77.85-125.00  90.00   78
 23  ω     75.00 101.00   0.50    0.05    --   77.85-125.00 120.00   52
 24  ω     48.00 106.00   0.50    0.05    --   77.85   0.00 150.00  116
 25  ω     40.00  72.00   0.50    0.05    --   77.85-125.00 120.00   64
 26  ω     67.00  93.00   0.50    0.05    --   77.85-125.00   0.00   52
 27  ω     41.00  66.00   0.50    0.05    --   77.85-125.00   0.00   50
 28  ω     45.00 109.00   0.50    0.05    --   77.85   0.00  90.00  128
 29  ω     69.00  95.00   0.50    0.05    --   77.85-125.00-180.00   52
 30  ω     95.00 120.00   0.50    0.05    --   79.00  38.00-179.60   50
 31  ω     77.00 114.00   0.50    0.05    --   79.00  21.00 -65.57   74
 32  ω     96.00 121.00   0.50    0.05    --   79.00  40.00-166.19   50
 33  ω     90.00 116.00   0.50    0.05    --   79.00  30.00  95.50   52
 34  ω     96.00 121.00   0.50    0.05    --   79.00  16.00 178.85   50
 35  ω     52.00  88.00   0.50    0.05    --   79.00  16.00 178.85   72
 36  ω     85.00 117.00   0.50    0.05    --   79.00  27.00  18.05   64
 37  ω     96.00 122.00   0.50    0.05    --   79.00  40.00-123.51   52
 38  ω     95.00 121.00   0.50    0.05    --   79.00  38.00 -31.33   52
 39  ω     94.00 119.00   0.50    0.05    --   79.00  37.00 144.60   50
 40  ω     96.00 121.00   0.50    0.05    --   79.00  40.00 -70.47   50
 41  ω     82.00 123.00   0.50    0.05    --   79.00  26.00  54.78   82
 42  ω     94.00 120.00   0.50    0.05    --   79.00  37.00  64.28   52
 43  ω     96.00 121.00   0.50    0.05    --   79.00  40.00-139.45   50
 44  ω     57.00  95.00   0.50    0.05    --   79.00-120.00  55.19   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1086715000
_diffrn_orient_matrix_UB_12      -0.0522216000
_diffrn_orient_matrix_UB_13      0.0045829000
_diffrn_orient_matrix_UB_21      0.0922926000
_diffrn_orient_matrix_UB_22      -0.0492045000
_diffrn_orient_matrix_UB_23      0.0436889000
_diffrn_orient_matrix_UB_31      -0.0354092000
_diffrn_orient_matrix_UB_32      0.0322768000
_diffrn_orient_matrix_UB_33      0.0739422000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7537
_reflns_number_total             7617
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.0941
_refine_diff_density_min         -1.4420
_refine_diff_density_rms         0.1419
_refine_ls_d_res_high            0.7942
_refine_ls_d_res_low             13.2175
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.0324
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+17.3823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0889
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C32(H32), C8(H8), C30(H30), C41(H41), C26(H26), C34(H34), C35(H35),
 C33(H33), C12(H12), C27(H27), C42(H42), C45(H45), C22(H22), C29(H29), C36(H36),
  C14(H14), C13(H13), C16(H16), C18(H18), C28(H28), C21(H21), C44(H44),
 C15(H15), C43(H43), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C23(H23a,H23b,H23c), C38(H38a,H38b,H38c)
;
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_refinement_flags_posn
Au1 Au 0.062436(14) 0.306047(7) 0.322344(8) 0.01486(6) Uani 1.000000 .
Br1 Br -0.05407(4) 0.33232(2) 0.20643(3) 0.02781(11) Uani 1.000000 .
N1 N 0.2506(3) 0.22966(15) 0.42263(17) 0.0128(6) Uani 1.000000 .
N2 N 0.1406(3) 0.29547(17) 0.4876(2) 0.0184(7) Uani 1.000000 .
C1 C 0.1568(4) 0.27777(19) 0.4164(2) 0.0154(7) Uani 1.000000 .
C9 C 0.2323(3) 0.13884(18) 0.3288(2) 0.0132(7) Uani 1.000000 .
C7 C 0.3937(4) 0.12819(19) 0.2389(2) 0.0158(7) Uani 1.000000 .
C4 C 0.2988(4) 0.19586(17) 0.3590(2) 0.0122(7) Uani 1.000000 .
C6 C 0.4523(4) 0.18702(19) 0.2682(2) 0.0161(7) Uani 1.000000 .
H6 H 0.5252(4) 0.20416(19) 0.2461(2) 0.0193(9) Uiso 1.000000 R
C31 C 0.1439(3) 0.06767(18) 0.4288(2) 0.0139(7) Uani 1.000000 .
C11 C 0.4950(4) 0.33774(19) 0.2993(2) 0.0166(7) Uani 1.000000 .
C2 C 0.2921(4) 0.21733(19) 0.4973(2) 0.0167(7) Uani 1.000000 .
C32 C 0.0952(4) 0.0828(2) 0.4976(2) 0.0177(7) Uani 1.000000 .
H32 H 0.0393(4) 0.1206(2) 0.5015(2) 0.0212(9) Uiso 1.000000 R
C8 C 0.2831(3) 0.10549(19) 0.2689(2) 0.0146(7) Uani 1.000000 .
H8 H 0.2410(3) 0.06622(19) 0.2482(2) 0.0175(8) Uiso 1.000000 R
C30 C -0.0802(4) 0.1352(2) 0.2748(2) 0.0198(8) Uani 1.000000 .
H30 H -0.0723(4) 0.1820(2) 0.2883(2) 0.0237(9) Uiso 1.000000 R
C3 C 0.2221(4) 0.2594(2) 0.5383(2) 0.0200(8) Uani 1.000000 .
C41 C 0.0906(4) 0.4558(2) 0.5869(2) 0.0242(9) Uani 1.000000 .
H41 H 0.0252(4) 0.4399(2) 0.6164(2) 0.0290(10) Uiso 1.000000 R
C26 C -0.0024(3) 0.02047(19) 0.2830(2) 0.0155(7) Uani 1.000000 .
H26 H 0.0590(3) -0.01188(19) 0.3021(2) 0.0187(8) Uiso 1.000000 R
C40 C 0.1263(4) 0.4166(2) 0.5271(2) 0.0196(8) Uani 1.000000 .
C34 C 0.2072(4) -0.0130(2) 0.5546(2) 0.0242(9) Uani 1.000000 .
H34 H 0.2292(4) -0.0403(2) 0.5974(2) 0.0290(10) Uiso 1.000000 R
C35 C 0.2542(4) -0.0290(2) 0.4864(2) 0.0233(8) Uani 1.000000 .
H35 H 0.3072(4) -0.0680(2) 0.4824(2) 0.0280(10) Uiso 1.000000 R
C10 C 0.4725(4) 0.28626(19) 0.3611(2) 0.0159(7) Uani 1.000000 .
H10 H 0.4094(4) 0.30817(19) 0.3926(2) 0.0191(9) Uiso 1.000000 R
C33 C 0.1281(4) 0.0431(2) 0.5600(2) 0.0212(8) Uani 1.000000 .
H33 H 0.0962(4) 0.0544(2) 0.6065(2) 0.0255(10) Uiso 1.000000 R
C12 C 0.3886(4) 0.3732(2) 0.2681(2) 0.0226(8) Uani 1.000000 .
H12 H 0.3070(4) 0.3647(2) 0.2857(2) 0.0272(10) Uiso 1.000000 R
C39 C 0.0558(4) 0.3507(2) 0.5082(2) 0.0219(8) Uani 1.000000 .
H39a H -0.0085(4) 0.3591(2) 0.4662(2) 0.0263(10) Uiso 1.000000 R
H39b H 0.0101(4) 0.3361(2) 0.5517(2) 0.0263(10) Uiso 1.000000 R
C27 C -0.1024(4) -0.0003(2) 0.2328(2) 0.0201(8) Uani 1.000000 .
H27 H -0.1095(4) -0.0469(2) 0.2184(2) 0.0241(9) Uiso 1.000000 R
C25 C 0.0077(3) 0.08845(19) 0.3052(2) 0.0144(7) Uani 1.000000 .
C42 C 0.1499(5) 0.5180(2) 0.6039(3) 0.0280(9) Uani 1.000000 .
H42 H 0.1250(5) 0.5445(2) 0.6446(3) 0.0337(11) Uiso 1.000000 R
C5 C 0.4076(4) 0.22172(18) 0.3289(2) 0.0149(7) Uani 1.000000 .
C45 C 0.2225(4) 0.4407(2) 0.4848(2) 0.0250(9) Uani 1.000000 .
H45 H 0.2482(4) 0.4145(2) 0.4440(2) 0.0300(10) Uiso 1.000000 R
C22 C 0.6822(4) 0.2239(2) 0.3967(3) 0.0248(9) Uani 1.000000 .
H22 H 0.6768(4) 0.2027(2) 0.3490(3) 0.0297(10) Uiso 1.000000 R
C29 C -0.1803(4) 0.1145(2) 0.2246(2) 0.0253(9) Uani 1.000000 .
H29 H -0.2408(4) 0.1470(2) 0.2046(2) 0.0304(11) Uiso 1.000000 R
C36 C 0.2241(4) 0.0115(2) 0.4243(2) 0.0189(8) Uani 1.000000 .
H36 H 0.2586(4) 0.0008(2) 0.3783(2) 0.0227(9) Uiso 1.000000 R
C37 C 0.3912(4) 0.1655(2) 0.5203(2) 0.0222(8) Uani 1.000000 .
H37a H 0.3552(10) 0.1196(2) 0.5134(17) 0.0333(13) Uiso 1.000000 GR
H37b H 0.4640(14) 0.1706(11) 0.4896(12) 0.0333(13) Uiso 1.000000 GR
H37c H 0.420(2) 0.1723(11) 0.5729(5) 0.0333(13) Uiso 1.000000 GR
C24 C 0.1113(3) 0.11530(18) 0.3625(2) 0.0136(7) Uani 1.000000 .
H24 H 0.0744(3) 0.15722(18) 0.3843(2) 0.0164(8) Uiso 1.000000 R
C23 C 0.4456(4) 0.0910(2) 0.1740(2) 0.0220(8) Uani 1.000000 .
H23a H 0.510(2) 0.1195(7) 0.1522(12) 0.0331(13) Uiso 1.000000 GR
H23b H 0.485(3) 0.0479(8) 0.1915(4) 0.0331(13) Uiso 1.000000 GR
H23c H 0.3759(6) 0.0815(15) 0.1362(8) 0.0331(13) Uiso 1.000000 GR
C17 C 0.5883(4) 0.2697(2) 0.4138(2) 0.0200(8) Uani 1.000000 .
C14 C 0.5187(4) 0.4333(2) 0.1854(2) 0.0237(8) Uani 1.000000 .
H14 H 0.5271(4) 0.4659(2) 0.1469(2) 0.0284(10) Uiso 1.000000 R
C13 C 0.4006(4) 0.4204(2) 0.2119(2) 0.0241(8) Uani 1.000000 .
H13 H 0.3274(4) 0.4441(2) 0.1914(2) 0.0290(10) Uiso 1.000000 R
C16 C 0.6131(4) 0.3505(2) 0.2725(3) 0.0263(9) Uani 1.000000 .
H16 H 0.6863(4) 0.3267(2) 0.2929(3) 0.0315(11) Uiso 1.000000 R
C18 C 0.5992(5) 0.2995(2) 0.4845(3) 0.0307(10) Uani 1.000000 .
H18 H 0.5368(5) 0.3315(2) 0.4978(3) 0.0369(13) Uiso 1.000000 R
C28 C -0.1913(4) 0.0464(2) 0.2039(2) 0.0233(8) Uani 1.000000 .
H28 H -0.2596(4) 0.0319(2) 0.1700(2) 0.0279(10) Uiso 1.000000 R
C38 C 0.2182(5) 0.2664(2) 0.6206(2) 0.0312(10) Uani 1.000000 .
H38a H 0.222(4) 0.3149(3) 0.6342(3) 0.0469(15) Uiso 1.000000 GR
H38b H 0.1390(17) 0.2464(18) 0.6363(4) 0.0469(15) Uiso 1.000000 GR
H38c H 0.291(2) 0.2426(17) 0.6456(2) 0.0469(15) Uiso 1.000000 GR
C21 C 0.7844(5) 0.2080(3) 0.4475(3) 0.0323(10) Uani 1.000000 .
H21 H 0.8490(5) 0.1775(3) 0.4337(3) 0.0388(13) Uiso 1.000000 R
C44 C 0.2808(5) 0.5028(2) 0.5018(3) 0.0313(10) Uani 1.000000 .
H44 H 0.3459(5) 0.5190(2) 0.4724(3) 0.0376(12) Uiso 1.000000 R
C15 C 0.6245(4) 0.3980(3) 0.2157(3) 0.0336(11) Uani 1.000000 .
H15 H 0.7057(4) 0.4064(3) 0.1976(3) 0.0404(13) Uiso 1.000000 R
C43 C 0.2449(5) 0.5410(2) 0.5612(3) 0.0306(10) Uani 1.000000 .
H43 H 0.2858(5) 0.5834(2) 0.5728(3) 0.0367(12) Uiso 1.000000 R
C20 C 0.7915(5) 0.2370(3) 0.5181(3) 0.0391(13) Uani 1.000000 .
H20 H 0.8589(5) 0.2251(3) 0.5539(3) 0.0469(15) Uiso 1.000000 R
C19 C 0.6997(5) 0.2832(3) 0.5357(3) 0.0394(12) Uani 1.000000 .
H19 H 0.7053(5) 0.3043(3) 0.5835(3) 0.0473(15) Uiso 1.000000 R


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 Br1 2.3932(5) . ?
Au1 C1 1.975(4) . ?
N1 C1 1.362(5) . ?
N1 C4 1.444(5) . ?
N1 C2 1.400(5) . ?
N2 C1 1.348(5) . ?
N2 C3 1.395(5) . ?
N2 C39 1.465(5) . ?
C9 C4 1.405(5) . ?
C9 C8 1.398(5) . ?
C9 C24 1.520(5) . ?
C7 C6 1.391(5) . ?
C7 C8 1.390(5) . ?
C7 C23 1.510(5) . ?
C4 C5 1.396(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(5) . ?
C31 C32 1.403(5) . ?
C31 C36 1.392(5) . ?
C31 C24 1.532(5) . ?
C11 C10 1.530(5) . ?
C11 C12 1.399(6) . ?
C11 C16 1.386(6) . ?
C2 C3 1.357(6) . ?
C2 C37 1.491(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C30 C25 1.385(5) . ?
C30 C29 1.395(6) . ?
C3 C38 1.490(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(6) . ?
C41 C42 1.393(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C26 C25 1.391(5) . ?
C40 C39 1.514(5) . ?
C40 C45 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C34 C33 1.385(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C10 H10 1.0000 . ?
C10 C5 1.529(5) . ?
C10 C17 1.522(5) . ?
C33 H33 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C25 C24 1.536(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C17 1.384(6) . ?
C22 C21 1.392(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(6) . ?
C36 H36 0.9500 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C24 H24 1.0000 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C17 C18 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(6) . ?
C14 C15 1.386(6) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(7) . ?
C28 H28 0.9500 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(7) . ?
C15 H15 0.9500 . ?
C43 H43 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.377(9) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 176.14(11) . . ?
C4 N1 C1 123.1(3) . . ?
C2 N1 C1 111.7(3) . . ?
C2 N1 C4 125.2(3) . . ?
C3 N2 C1 112.0(3) . . ?
C39 N2 C1 123.3(4) . . ?
C39 N2 C3 124.5(3) . . ?
N1 C1 Au1 125.4(3) . . ?
N2 C1 Au1 130.5(3) . . ?
N2 C1 N1 104.0(3) . . ?
C8 C9 C4 117.5(3) . . ?
C24 C9 C4 119.6(3) . . ?
C24 C9 C8 122.9(3) . . ?
C8 C7 C6 118.5(3) . . ?
C23 C7 C6 121.1(3) . . ?
C23 C7 C8 120.3(3) . . ?
C9 C4 N1 118.5(3) . . ?
C5 C4 N1 119.0(3) . . ?
C5 C4 C9 122.5(3) . . ?
H6 C6 C7 118.9(2) . . ?
C5 C6 C7 122.2(4) . . ?
C5 C6 H6 118.9(2) . . ?
C36 C31 C32 118.7(3) . . ?
C24 C31 C32 118.7(3) . . ?
C24 C31 C36 122.6(3) . . ?
C12 C11 C10 117.1(3) . . ?
C16 C11 C10 124.0(4) . . ?
C16 C11 C12 118.8(4) . . ?
C3 C2 N1 105.8(3) . . ?
C37 C2 N1 123.1(3) . . ?
C37 C2 C3 131.2(4) . . ?
H32 C32 C31 119.8(2) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8(2) . . ?
C7 C8 C9 121.8(3) . . ?
H8 C8 C9 119.1(2) . . ?
H8 C8 C7 119.1(2) . . ?
C25 C30 H30 119.6(2) . . ?
C29 C30 H30 119.6(2) . . ?
C29 C30 C25 120.9(4) . . ?
C2 C3 N2 106.6(3) . . ?
C38 C3 N2 122.7(4) . . ?
C38 C3 C2 130.6(4) . . ?
C40 C41 H41 119.7(2) . . ?
C42 C41 H41 119.7(3) . . ?
C42 C41 C40 120.6(4) . . ?
C27 C26 H26 119.9(2) . . ?
C25 C26 H26 119.9(2) . . ?
C25 C26 C27 120.1(4) . . ?
C39 C40 C41 119.2(4) . . ?
C45 C40 C41 118.8(4) . . ?
C45 C40 C39 122.0(4) . . ?
C35 C34 H34 120.2(2) . . ?
C33 C34 H34 120.2(2) . . ?
C33 C34 C35 119.6(4) . . ?
H35 C35 C34 119.9(2) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9(2) . . ?
H10 C10 C11 105.8(2) . . ?
C5 C10 C11 111.0(3) . . ?
C5 C10 H10 105.8(2) . . ?
C17 C10 C11 115.6(3) . . ?
C17 C10 H10 105.8(2) . . ?
C17 C10 C5 111.9(3) . . ?
C34 C33 C32 120.3(4) . . ?
H33 C33 C32 119.8(2) . . ?
H33 C33 C34 119.8(2) . . ?
H12 C12 C11 119.6(2) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6(2) . . ?
C40 C39 N2 112.9(3) . . ?
H39a C39 N2 109.0(2) . . ?
H39a C39 C40 109.0(2) . . ?
H39b C39 N2 109.0(2) . . ?
H39b C39 C40 109.0(2) . . ?
H39b C39 H39a 107.8 . . ?
H27 C27 C26 119.8(2) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8(2) . . ?
C26 C25 C30 119.0(3) . . ?
C24 C25 C30 117.3(3) . . ?
C24 C25 C26 123.7(3) . . ?
H42 C42 C41 120.1(3) . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1(3) . . ?
C6 C5 C4 117.3(3) . . ?
C10 C5 C4 120.6(3) . . ?
C10 C5 C6 122.1(3) . . ?
H45 C45 C40 119.8(2) . . ?
C44 C45 C40 120.3(4) . . ?
C44 C45 H45 119.8(3) . . ?
C17 C22 H22 119.0(2) . . ?
C21 C22 H22 119.0(3) . . ?
C21 C22 C17 121.9(4) . . ?
H29 C29 C30 120.1(2) . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1(2) . . ?
C35 C36 C31 120.6(4) . . ?
H36 C36 C31 119.7(2) . . ?
H36 C36 C35 119.7(2) . . ?
H37a C37 C2 109.5 . . ?
H37b C37 C2 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C2 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C31 C24 C9 110.4(3) . . ?
C25 C24 C9 114.2(3) . . ?
C25 C24 C31 114.9(3) . . ?
H24 C24 C9 105.48(19) . . ?
H24 C24 C31 105.48(19) . . ?
H24 C24 C25 105.5(2) . . ?
H23a C23 C7 109.5 . . ?
H23b C23 C7 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C7 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C22 C17 C10 123.5(4) . . ?
C18 C17 C10 119.1(4) . . ?
C18 C17 C22 117.4(4) . . ?
C13 C14 H14 120.4(2) . . ?
C15 C14 H14 120.4(3) . . ?
C15 C14 C13 119.2(4) . . ?
C14 C13 C12 120.4(4) . . ?
H13 C13 C12 119.8(2) . . ?
H13 C13 C14 119.8(2) . . ?
H16 C16 C11 120.0(2) . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 120.0(3) . . ?
H18 C18 C17 119.5(3) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5(3) . . ?
C29 C28 C27 119.7(4) . . ?
H28 C28 C27 120.2(2) . . ?
H28 C28 C29 120.2(2) . . ?
H38a C38 C3 109.5 . . ?
H38b C38 C3 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C3 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H21 C21 C22 120.2(3) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2(3) . . ?
H44 C44 C45 119.8(3) . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8(3) . . ?
C16 C15 C14 120.8(4) . . ?
H15 C15 C14 119.6(3) . . ?
H15 C15 C16 119.6(3) . . ?
C44 C43 C42 120.2(4) . . ?
H43 C43 C42 119.9(3) . . ?
H43 C43 C44 119.9(3) . . ?
H20 C20 C21 120.4(3) . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.4(3) . . ?
C20 C19 C18 120.8(5) . . ?
H19 C19 C18 119.6(3) . . ?
H19 C19 C20 119.6(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
Au1 C1 N1 C4 4.1(4) . . . . ?
Au1 C1 N1 C2 -175.4(3) . . . . ?
Au1 C1 N2 C3 175.3(3) . . . . ?
Au1 C1 N2 C39 -10.2(4) . . . . ?
N1 C1 N2 C3 -0.1(3) . . . . ?
N1 C1 N2 C39 174.5(3) . . . . ?
N1 C4 C9 C8 -177.8(3) . . . . ?
N1 C4 C9 C24 1.2(4) . . . . ?
N1 C4 C5 C6 179.1(3) . . . . ?
N1 C4 C5 C10 -2.0(4) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
N1 C2 C3 C38 176.0(3) . . . . ?
N2 C3 C2 C37 -178.0(3) . . . . ?
N2 C39 C40 C41 -139.7(4) . . . . ?
N2 C39 C40 C45 42.9(4) . . . . ?
C9 C4 C5 C6 -2.3(4) . . . . ?
C9 C4 C5 C10 176.6(3) . . . . ?
C9 C8 C7 C6 -2.0(4) . . . . ?
C9 C8 C7 C23 -179.8(4) . . . . ?
C9 C24 C31 C32 126.5(3) . . . . ?
C9 C24 C31 C36 -50.8(4) . . . . ?
C9 C24 C25 C30 -90.6(3) . . . . ?
C9 C24 C25 C26 89.8(3) . . . . ?
C7 C6 C5 C4 -1.3(4) . . . . ?
C7 C6 C5 C10 179.8(3) . . . . ?
C4 C5 C10 C11 -129.6(4) . . . . ?
C4 C5 C10 C17 99.6(4) . . . . ?
C6 C5 C10 C11 49.3(4) . . . . ?
C6 C5 C10 C17 -81.6(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C31 C36 C35 C34 -1.7(5) . . . . ?
C31 C24 C25 C30 140.4(3) . . . . ?
C31 C24 C25 C26 -39.2(4) . . . . ?
C11 C10 C17 C22 -80.6(4) . . . . ?
C11 C10 C17 C18 102.3(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C16 C15 C14 0.1(5) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C30 C25 C26 C27 -2.2(4) . . . . ?
C30 C29 C28 C27 -0.5(5) . . . . ?
C41 C40 C45 C44 -0.3(5) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C40 C45 C44 C43 0.5(5) . . . . ?
C10 C17 C22 C21 -177.5(4) . . . . ?
C10 C17 C18 C19 176.7(4) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C22 C17 C18 C19 -0.6(5) . . . . ?
C22 C21 C20 C19 -2.7(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 1.8(6) . . . . ?


_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 2.093
_oxdiff_exptl_absorpt_empirical_full_min 0.570


# start Validation Reply Form
_vrf_PLAT973_4g                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.26 eA-3  
RESPONSE: Residual density from heavy atom. The residual density peak could not 
be modelled as any other atom.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 2513328'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H58 Au2 Br2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H58 Au2 Br2 N4'
_chemical_formula_weight         1388.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N4 Br2 Au2'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'

_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                   10.3576(3)
_cell_length_b                   16.0927(5)
_cell_length_c                   17.5750(3)
_cell_angle_alpha                87.795(2)
_cell_angle_beta                 86.750(2)
_cell_angle_gamma                72.407(2)
_cell_volume                     2787.22(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28581
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.6130
_cell_measurement_theta_min      2.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -1 -3 0.0655
0 -10 0 0.0382
4 7 7 0.0229
2 10 3 0.0176
-4 0 -9 0.0608
-3 7 3 0.0367
6 2 4 0.0623
2 -4 -9 0.0935
2 2 11 0.0593
4 0 9 0.0497
-1 -5 10 0.0716
3 6 -9 0.0724

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.078
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
-6.5133 -1.3673 -2.6402 0.1835 -0.5975 -0.7806
-0.2173 -10.0466 0.1681 0.9455 0.1756 0.2741
3.7287 7.4574 7.3752 -0.7570 -0.1459 0.6370
1.7980 10.1355 3.1497 -0.9783 -0.1841 0.0954
-4.2198 0.1337 -8.8799 0.0527 0.0161 -0.9985
-3.0384 7.0462 2.9736 -0.6543 -0.6897 -0.3100
6.3900 1.5932 3.7322 -0.2085 0.5132 0.8325
1.9970 -4.1417 -9.1295 0.4137 0.8681 -0.2744
2.0709 1.6447 11.0224 -0.2142 -0.4387 0.8727
4.1130 -0.4991 8.9013 -0.0177 -0.0225 0.9996
-0.9099 -4.7209 9.9601 0.4089 -0.5999 0.6877
2.8382 5.5802 -8.7265 -0.5079 0.7405 -0.4402

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53195
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -94.00   0.50    0.10    --  -79.25 -66.00-130.15   50
  2  ω   -114.00 -89.00   0.50    0.10    --  -79.25 -77.00   1.11   50
  3  ω   -114.00 -88.00   0.50    0.10    --  -79.25 -77.00  21.92   52
  4  ω   -123.00 -92.00   0.50    0.10    --  -79.25 -44.00 107.64   62
  5  ω   -119.00 -94.00   0.50    0.10    --  -79.25 -36.00 109.90   50
  6  ω   -100.00 -36.00   0.50    0.10    --  -62.83 -15.00 120.00  128
  7  ω    -89.00 -38.00   0.50    0.10    --  -62.83 -15.00   0.00  102
  8  ω   -119.00 -46.00   0.50    0.10    --  -74.78 -15.00 -90.00  146
  9  ω   -105.00 -31.00   0.50    0.10    --  -62.83 -15.00-120.00  148
 10  ω   -107.00 -37.00   0.50    0.10    --  -74.78   0.00-180.00  140
 11  ω    -69.00 -39.00   0.50    0.10    --  -79.25  65.00-163.12   60
 12  ω    -64.00 -39.00   0.50    0.10    --  -79.25  57.00  63.72   50
 13  ω    -68.00 -39.00   0.50    0.10    --  -79.25  61.00  89.74   58
 14  ω    -68.00 -41.00   0.50    0.10    --  -79.25  68.00 167.77   54
 15  ω   -117.00 -81.00   0.50    0.10    --  -79.25 145.00  79.02   72
 16  ω   -116.00 -90.00   0.50    0.10    --  -79.25 139.00  43.34   52
 17  ω   -114.00 -84.00   0.50    0.10    --  -79.25 136.00  12.32   60
 18  ω   -109.00 -62.00   0.50    0.10    --  -79.25 130.00 -11.21   94
 19  ω    -79.00 -43.00   0.50    0.10    --  -79.25 139.00  43.34   72
 20  ω    -62.00 -37.00   0.50    0.10    --  -79.25 135.00  69.11   50
 21  ω   -103.00 -73.00   0.50    0.10    --  -74.78 126.00 150.00   60
 22  ω   -117.00 -75.00   0.50    0.10    --  -79.25 141.00 157.25   84
 23  ω   -113.00 -78.00   0.50    0.10    --  -79.25 135.00  69.11   70
 24  ω    -73.00 -38.00   0.50    0.10    --  -74.78 126.00  30.00   70
 25  ω   -103.00 -77.00   0.50    0.10    --  -74.78 126.00   0.00   52
 26  ω    -91.00 -24.00   0.50    0.10    --  -62.83 126.00 -30.00  134
 27  ω   -107.00 -81.00   0.50    0.10    --  -79.25 127.00-164.71   52
 28  ω   -102.00 -74.00   0.50    0.10    --  -74.78 126.00-150.00   56
 29  ω    -65.00 -40.00   0.50    0.10    --  -79.25 114.00-108.69   50
 30  ω    -84.00 -59.00   0.50    0.10    --  -79.25 102.00 -57.59   50
 31  ω   -106.00 -80.00   0.50    0.10    --  -79.25 125.00 -37.95   52
 32  ω    -76.00 -42.00   0.50    0.10    --  -79.25  98.00-171.26   68
 33  ω    -87.00 -61.00   0.50    0.10    --  -79.25 112.00  -6.62   52
 34  ω    -76.00 -44.00   0.50    0.10    --  -79.25  98.00-129.03   64
 35  ω    -82.00 -55.00   0.50    0.10    --  -79.25 117.00  53.28   54
 36  ω    -65.00 -32.00   0.50    0.10    --  -74.78 126.00 150.00   66
 37  ω    -89.00 -64.00   0.50    0.10    --  -79.25  98.00 142.97   50
 38  ω    100.00 125.00   0.50    0.10    --   80.75  43.00  41.67   50
 39  ω     92.00 125.00   0.50    0.10    --   80.75  20.00 140.54   66
 40  ω     73.00 120.00   0.50    0.10    --   80.75  21.00 114.37   94
 41  ω     81.00 111.00   0.50    0.10    --   80.75  21.00  25.05   60
 42  ω     56.00  95.00   0.50    0.10    --   80.75  10.00  -0.57   78
 43  ω     47.00 120.00   0.50    0.10    --   80.75   8.00  90.99  146
 44  ω     56.00 101.00   0.50    0.10    --   80.75  19.00 -45.31   90
 45  ω     86.00 111.00   0.50    0.10    --   80.75   0.00 -63.61   50
 46  ω     59.00 125.00   0.50    0.10    --   80.75  20.00-114.94  132
 47  ω     50.00  85.00   0.50    0.10    --   80.75  13.00-135.38   70
 48  ω     44.00  70.00   0.50    0.10    --   80.75   0.00 -63.61   52
 49  ω     77.00 116.00   0.50    0.10    --   80.75   0.00  23.91   78
 50  ω     57.00  84.00   0.50    0.10    --   75.43 -95.00 -90.00   54
 51  ω     29.00  86.00   0.50    0.10    --   61.86-126.00-180.00  114
 52  ω     62.00 110.00   0.50    0.10    --   80.75-127.00-131.13   96
 53  ω     38.00  63.00   0.50    0.10    --   75.43-126.00 -60.00   50
 54  ω     38.00  68.00   0.50    0.10    --   61.86-126.00   0.00   60
 55  ω     50.00 105.00   0.50    0.10    --   80.75-120.00 -38.41  110
 56  ω     42.00 109.00   0.50    0.10    --   80.75-127.00  -5.10  134
 57  ω     48.00  74.00   0.50    0.10    --   80.75-125.00 106.80   52
 58  ω     77.00 106.00   0.50    0.10    --   80.75-126.00 103.49   58
 59  ω     43.00  79.00   0.50    0.10    --   80.75 -96.00  21.81   72
 60  ω     48.00 104.00   0.50    0.10    --   80.75-119.00  20.26  112
 61  ω     39.00  70.00   0.50    0.10    --   61.86 -95.00   0.00   62
 62  ω     49.00  94.00   0.50    0.10    --   80.75-111.00 -74.51   90
 63  ω     50.00 101.00   0.50    0.10    --   80.75-114.00-114.82  102
 64  ω     24.00  58.00   0.50    0.10    --   61.86 -95.00 -90.00   68
 65  ω     26.00  52.00   0.50    0.10    --   61.86 -95.00-120.00   52
 66  ω     35.00  65.00   0.50    0.10    --   61.86 -95.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067611000
_diffrn_orient_matrix_UB_12      -0.0940360000
_diffrn_orient_matrix_UB_13      -0.0041340000
_diffrn_orient_matrix_UB_21      0.1201741000
_diffrn_orient_matrix_UB_22      -0.0210695000
_diffrn_orient_matrix_UB_23      -0.0592391000
_diffrn_orient_matrix_UB_31      0.0995709000
_diffrn_orient_matrix_UB_32      -0.0283583000
_diffrn_orient_matrix_UB_33      0.0646990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9212
_reflns_number_total             11184
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.174
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11184
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1077P)²+1.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C14
 1.4 with sigma of 0.02
 C13-C14
 1.35 with sigma of 0.02
 C13-C18
 1.39 with sigma of 0.02
 N1-C1
 1.35 with sigma of 0.02
 C1-N2
 1.35 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, C17, C18
 with sigma of 0.1
4. Rigid bond restraints
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Ternary CH refined with riding coordinates:
 C12(H12), C48(H48)
7.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C34(H34A,H34B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32),
  C42(H42), C44(H44), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.02131(3) 0.68146(2) 0.31684(2) 0.04070(12) Uani 1 1 d . . . . .
Au2 Au 0.46925(3) 0.34804(2) 0.21614(2) 0.04196(12) Uani 1 1 d . . . . .
Br1 Br -0.26348(8) 0.71954(6) 0.32346(5) 0.0554(2) Uani 1 1 d . . . . .
Br2 Br 0.69199(8) 0.35323(7) 0.24057(5) 0.0583(2) Uani 1 1 d . . . . .
N1 N 0.2653(6) 0.6138(4) 0.3672(3) 0.0432(13) Uani 1 1 d D . . . .
N2 N 0.2619(5) 0.6581(4) 0.2501(3) 0.0399(12) Uani 1 1 d D . . . .
N3 N 0.1835(5) 0.4250(4) 0.1713(3) 0.0408(12) Uani 1 1 d . . . . .
N4 N 0.2380(6) 0.2851(4) 0.1693(3) 0.0407(12) Uani 1 1 d . . . . .
C1 C 0.1821(7) 0.6500(4) 0.3112(3) 0.0394(14) Uani 1 1 d D U . . .
C2 C 0.3986(8) 0.5992(5) 0.3423(4) 0.0472(17) Uani 1 1 d . . . . .
C3 C 0.3977(7) 0.6274(5) 0.2685(4) 0.0472(17) Uani 1 1 d . . . . .
C4 C 0.2182(7) 0.5955(5) 0.4431(4) 0.0426(15) Uani 1 1 d . . . . .
C5 C 0.2132(6) 0.5116(5) 0.4618(4) 0.0395(14) Uani 1 1 d . . . . .
C6 C 0.1659(7) 0.4967(5) 0.5344(4) 0.0436(15) Uani 1 1 d . . . . .
H6 H 0.1594 0.4402 0.5476 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1274(7) 0.5608(5) 0.5888(4) 0.0432(15) Uani 1 1 d . . . . .
C8 C 0.1313(10) 0.6432(6) 0.5684(4) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.1026 0.6877 0.6051 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1753(11) 0.6641(6) 0.4965(5) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.2592(10) 0.4397(6) 0.4052(5) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.3539 0.4322 0.3885 0.093 Uiso 1 1 calc R U . . .
H10B H 0.2022 0.4546 0.3610 0.093 Uiso 1 1 calc R U . . .
H10C H 0.2516 0.3852 0.4291 0.093 Uiso 1 1 calc R U . . .
C11 C 0.0815(9) 0.5405(6) 0.6690(4) 0.0553(19) Uani 1 1 d . . . . .
H11A H 0.0315 0.4978 0.6671 0.083 Uiso 1 1 calc R U . . .
H11B H 0.0225 0.5941 0.6920 0.083 Uiso 1 1 calc R U . . .
H11C H 0.1609 0.5164 0.6998 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1672(12) 0.7606(7) 0.4737(6) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.1769 0.7631 0.4168 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2911(11) 0.7767(7) 0.5025(7) 0.087(3) Uani 1 1 d D U . . .
C14 C 0.3243(14) 0.7707(8) 0.5720(8) 0.129(5) Uani 1 1 d D U . . .
H14 H 0.2667 0.7538 0.6094 0.154 Uiso 1 1 calc R U . . .
C15 C 0.4457(16) 0.7884(10) 0.5976(11) 0.149(5) Uani 1 1 d D U . . .
H15 H 0.4674 0.7809 0.6497 0.178 Uiso 1 1 calc R U . . .
C16 C 0.5192(17) 0.8132(11) 0.5495(10) 0.137(5) Uani 1 1 d . U . . .
H16 H 0.5970 0.8264 0.5651 0.164 Uiso 1 1 calc R U . . .
C17 C 0.4865(15) 0.8225(11) 0.4679(10) 0.129(5) Uani 1 1 d . U . . .
H17 H 0.5447 0.8391 0.4306 0.154 Uiso 1 1 calc R U . . .
C18 C 0.3693(12) 0.8064(9) 0.4473(8) 0.100(3) Uani 1 1 d D U . . .
H18 H 0.3426 0.8155 0.3961 0.120 Uiso 1 1 calc R U . . .
C19 C 0.0377(16) 0.8260(7) 0.4950(8) 0.103(4) Uani 1 1 d . U . . .
C20 C 0.032(2) 0.8962(13) 0.5378(14) 0.201(8) Uani 1 1 d . U . . .
H20 H 0.1135 0.9095 0.5461 0.241 Uiso 1 1 calc R U . . .
C21 C -0.096(2) 0.9512(15) 0.5712(15) 0.225(9) Uani 1 1 d . U . . .
H21 H -0.1005 0.9806 0.6175 0.270 Uiso 1 1 calc R U . . .
C22 C -0.209(2) 0.9581(13) 0.5328(11) 0.158(6) Uani 1 1 d . U . . .
H22 H -0.2891 1.0050 0.5415 0.189 Uiso 1 1 calc R U . . .
C23 C -0.203(2) 0.8989(17) 0.4838(13) 0.185(8) Uani 1 1 d . U . . .
H23 H -0.2806 0.9034 0.4555 0.222 Uiso 1 1 calc R U . . .
C24 C -0.0756(18) 0.8223(13) 0.4707(10) 0.150(6) Uani 1 1 d . U . . .
H24 H -0.0794 0.7723 0.4449 0.179 Uiso 1 1 calc R U . . .
C25 C 0.5139(8) 0.5623(7) 0.3932(5) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.4848 0.5801 0.4456 0.098 Uiso 1 1 calc R U . . .
H25B H 0.5898 0.5840 0.3762 0.098 Uiso 1 1 calc R U . . .
H25C H 0.5428 0.4985 0.3910 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5106(8) 0.6285(6) 0.2122(4) 0.054(2) Uani 1 1 d . . . . .
H26A H 0.5143 0.5880 0.1714 0.082 Uiso 1 1 calc R U . . .
H26B H 0.5967 0.6108 0.2378 0.082 Uiso 1 1 calc R U . . .
H26C H 0.4949 0.6876 0.1905 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2098(7) 0.6949(5) 0.1759(4) 0.0433(15) Uani 1 1 d . . . . .
H27A H 0.2367 0.7483 0.1646 0.052 Uiso 1 1 calc R U . . .
H27B H 0.1095 0.7123 0.1800 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2584(6) 0.6343(4) 0.1102(4) 0.0370(13) Uani 1 1 d . . . . .
C29 C 0.3073(7) 0.6690(5) 0.0436(4) 0.0432(15) Uani 1 1 d . . . . .
H29 H 0.3138 0.7266 0.0433 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3459(7) 0.6196(5) -0.0213(4) 0.0458(16) Uani 1 1 d . . . . .
H30 H 0.3775 0.6438 -0.0661 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3388(7) 0.5359(5) -0.0210(4) 0.0450(16) Uani 1 1 d . . . . .
H31 H 0.3680 0.5015 -0.0650 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2883(7) 0.5011(5) 0.0444(4) 0.0447(16) Uani 1 1 d . . . . .
H32 H 0.2824 0.4433 0.0440 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2469(6) 0.5498(5) 0.1094(4) 0.0386(14) Uani 1 1 d . . . . .
C34 C 0.1951(7) 0.5123(4) 0.1803(4) 0.0404(14) Uani 1 1 d . . . . .
H34A H 0.2570 0.5102 0.2218 0.049 Uiso 1 1 calc R U . . .
H34B H 0.1049 0.5519 0.1961 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2848(7) 0.3517(5) 0.1868(4) 0.0431(15) Uani 1 1 d . . . . .
C36 C 0.0731(6) 0.4040(5) 0.1424(4) 0.0410(14) Uani 1 1 d . . . . .
C37 C 0.1073(6) 0.3163(5) 0.1419(4) 0.0405(14) Uani 1 1 d . . . . .
C38 C -0.0519(7) 0.4752(5) 0.1194(4) 0.0501(18) Uani 1 1 d . . . . .
H38A H -0.1156 0.4490 0.0981 0.075 Uiso 1 1 calc R U . . .
H38B H -0.0262 0.5138 0.0810 0.075 Uiso 1 1 calc R U . . .
H38C H -0.0950 0.5088 0.1643 0.075 Uiso 1 1 calc R U . . .
C39 C 0.0297(7) 0.2580(6) 0.1174(5) 0.0533(19) Uani 1 1 d . . . . .
H39A H -0.0624 0.2933 0.1055 0.080 Uiso 1 1 calc R U . . .
H39B H 0.0252 0.2161 0.1586 0.080 Uiso 1 1 calc R U . . .
H39C H 0.0753 0.2267 0.0719 0.080 Uiso 1 1 calc R U . . .
C40 C 0.3086(7) 0.1953(5) 0.1860(4) 0.0423(15) Uani 1 1 d . . . . .
C41 C 0.2711(8) 0.1589(6) 0.2537(4) 0.0538(19) Uani 1 1 d . . . . .
C42 C 0.3372(9) 0.0712(6) 0.2687(5) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.3122 0.0449 0.3142 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4379(8) 0.0203(6) 0.2201(5) 0.0558(19) Uani 1 1 d . . . . .
C44 C 0.4721(7) 0.0603(5) 0.1527(4) 0.0457(16) Uani 1 1 d . . . . .
H44 H 0.5406 0.0266 0.1184 0.055 Uiso 1 1 calc R U . . .
C45 C 0.4089(7) 0.1475(5) 0.1344(4) 0.0414(15) Uani 1 1 d . . . . .
C46 C 0.1664(10) 0.2131(7) 0.3088(5) 0.076(3) Uani 1 1 d . . . . .
H46A H 0.1932 0.2637 0.3227 0.114 Uiso 1 1 calc R U . . .
H46B H 0.1589 0.1780 0.3547 0.114 Uiso 1 1 calc R U . . .
H46C H 0.0786 0.2329 0.2851 0.114 Uiso 1 1 calc R U . . .
C47 C 0.5075(10) -0.0739(6) 0.2395(5) 0.068(3) Uani 1 1 d . . . . .
H47A H 0.5514 -0.0781 0.2880 0.103 Uiso 1 1 calc R U . . .
H47B H 0.5759 -0.0990 0.1992 0.103 Uiso 1 1 calc R U . . .
H47C H 0.4404 -0.1059 0.2439 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4427(7) 0.1898(5) 0.0595(4) 0.0413(15) Uani 1 1 d . . . . .
H48 H 0.4336 0.2518 0.0707 0.050 Uiso 1 1 calc R U . . .
C49 C 0.5887(7) 0.1488(5) 0.0286(5) 0.0439(16) Uani 1 1 d . . . . .
C50 C 0.6943(7) 0.1505(5) 0.0738(5) 0.0529(19) Uani 1 1 d . . . . .
H50 H 0.6758 0.1733 0.1237 0.063 Uiso 1 1 calc R U . . .
C51 C 0.8281(8) 0.1180(6) 0.0444(6) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.9005 0.1174 0.0755 0.079 Uiso 1 1 calc R U . . .
C52 C 0.8567(8) 0.0874(6) -0.0271(7) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.9480 0.0680 -0.0467 0.086 Uiso 1 1 calc R U . . .
C53 C 0.7531(8) 0.0845(6) -0.0715(5) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.7731 0.0610 -0.1211 0.071 Uiso 1 1 calc R U . . .
C54 C 0.6181(7) 0.1160(5) -0.0438(5) 0.0486(17) Uani 1 1 d . . . . .
H54 H 0.5467 0.1148 -0.0749 0.058 Uiso 1 1 calc R U . . .
C55 C 0.3392(6) 0.1920(5) 0.0004(4) 0.0400(14) Uani 1 1 d . . . . .
C56 C 0.2944(7) 0.1203(5) -0.0103(4) 0.0456(16) Uani 1 1 d . . . . .
H56 H 0.3225 0.0706 0.0227 0.055 Uiso 1 1 calc R U . . .
C57 C 0.2087(7) 0.1205(6) -0.0687(5) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.1783 0.0713 -0.0756 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1683(8) 0.1935(6) -0.1167(5) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.1112 0.1936 -0.1572 0.072 Uiso 1 1 calc R U . . .
C59 C 0.2094(9) 0.2647(6) -0.1063(5) 0.066(2) Uani 1 1 d . . . . .
H59 H 0.1796 0.3145 -0.1389 0.080 Uiso 1 1 calc R U . . .
C60 C 0.2956(8) 0.2646(5) -0.0478(4) 0.0515(18) Uani 1 1 d . . . . .
H60 H 0.3244 0.3145 -0.0409 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.3925(8) . ?
Au1 C1 2.010(7) . ?
Au2 Br2 2.3969(8) . ?
Au2 C35 1.990(7) . ?
N1 C1 1.342(8) . ?
N1 C2 1.378(9) . ?
N1 C4 1.444(9) . ?
N2 C1 1.345(8) . ?
N2 C3 1.394(8) . ?
N2 C27 1.473(8) . ?
N3 C34 1.462(9) . ?
N3 C35 1.351(8) . ?
N3 C36 1.411(8) . ?
N4 C35 1.354(9) . ?
N4 C37 1.400(8) . ?
N4 C40 1.436(9) . ?
C2 C3 1.356(10) . ?
C2 C25 1.494(10) . ?
C3 C26 1.493(10) . ?
C4 C5 1.392(10) . ?
C4 C9 1.425(11) . ?
C5 C6 1.379(10) . ?
C5 C10 1.503(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 C8 1.372(11) . ?
C7 C11 1.518(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(12) . ?
C9 C12 1.568(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.502(16) . ?
C12 C19 1.472(17) . ?
C13 C14 1.280(13) . ?
C13 C18 1.391(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.466(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.24(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.48(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(2) . ?
C19 C24 1.29(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.46(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.35(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.29(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.53(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.504(9) . ?
C28 C29 1.411(9) . ?
C28 C33 1.402(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(10) . ?
C33 C34 1.505(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C37 1.349(10) . ?
C36 C38 1.510(9) . ?
C37 C39 1.495(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.395(11) . ?
C40 C45 1.398(10) . ?
C41 C42 1.392(11) . ?
C41 C46 1.499(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(12) . ?
C43 C44 1.405(10) . ?
C43 C47 1.504(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(10) . ?
C45 C48 1.530(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.533(9) . ?
C48 C55 1.526(9) . ?
C49 C50 1.395(10) . ?
C49 C54 1.379(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(10) . ?
C55 C60 1.391(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.359(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(11) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 179.8(2) . . ?
C35 Au2 Br2 174.2(2) . . ?
C1 N1 C2 110.5(6) . . ?
C1 N1 C4 123.5(6) . . ?
C2 N1 C4 125.9(5) . . ?
C1 N2 C3 109.8(5) . . ?
C1 N2 C27 123.7(5) . . ?
C3 N2 C27 126.5(6) . . ?
C35 N3 C34 122.7(6) . . ?
C35 N3 C36 110.5(6) . . ?
C36 N3 C34 126.7(6) . . ?
C35 N4 C37 111.1(6) . . ?
C35 N4 C40 123.1(6) . . ?
C37 N4 C40 125.4(6) . . ?
N1 C1 Au1 126.6(5) . . ?
N1 C1 N2 106.4(6) . . ?
N2 C1 Au1 127.0(4) . . ?
N1 C2 C25 122.5(7) . . ?
C3 C2 N1 106.9(6) . . ?
C3 C2 C25 130.6(7) . . ?
N2 C3 C26 122.2(6) . . ?
C2 C3 N2 106.5(6) . . ?
C2 C3 C26 131.3(7) . . ?
C5 C4 N1 119.1(6) . . ?
C5 C4 C9 121.6(7) . . ?
C9 C4 N1 119.3(7) . . ?
C4 C5 C10 121.2(7) . . ?
C6 C5 C4 117.6(7) . . ?
C6 C5 C10 121.2(7) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(7) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C11 120.8(7) . . ?
C8 C7 C6 118.5(7) . . ?
C8 C7 C11 120.7(7) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.6(8) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C12 122.1(8) . . ?
C8 C9 C4 117.0(8) . . ?
C8 C9 C12 120.8(8) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12 106.3 . . ?
C13 C12 C9 106.9(9) . . ?
C13 C12 H12 106.3 . . ?
C19 C12 C9 115.0(10) . . ?
C19 C12 H12 106.3 . . ?
C19 C12 C13 115.3(10) . . ?
C14 C13 C12 126.2(11) . . ?
C14 C13 C18 119.0(13) . . ?
C18 C13 C12 114.7(11) . . ?
C13 C14 H14 117.9 . . ?
C13 C14 C15 124.2(14) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(16) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(15) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(15) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.3(14) . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C12 121.8(15) . . ?
C24 C19 C12 121.5(14) . . ?
C24 C19 C20 116.6(17) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 117(2) . . ?
C22 C21 H21 121.7 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118(2) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121(2) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.3(18) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
N2 C27 C28 114.8(6) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C29 C28 C27 116.6(6) . . ?
C33 C28 C27 124.0(6) . . ?
C33 C28 C29 119.1(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C34 119.4(6) . . ?
C32 C33 C28 119.4(7) . . ?
C32 C33 C34 121.2(7) . . ?
N3 C34 C33 114.0(6) . . ?
N3 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N3 C35 Au2 125.2(5) . . ?
N3 C35 N4 105.2(6) . . ?
N4 C35 Au2 129.1(5) . . ?
N3 C36 C38 120.5(7) . . ?
C37 C36 N3 106.7(6) . . ?
C37 C36 C38 132.8(7) . . ?
N4 C37 C39 123.4(6) . . ?
C36 C37 N4 106.4(6) . . ?
C36 C37 C39 130.2(6) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N4 117.4(6) . . ?
C41 C40 C45 122.6(7) . . ?
C45 C40 N4 120.0(7) . . ?
C40 C41 C46 121.0(7) . . ?
C42 C41 C40 117.2(7) . . ?
C42 C41 C46 121.8(8) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(8) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C44 117.5(7) . . ?
C42 C43 C47 120.9(8) . . ?
C44 C43 C47 121.6(7) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(7) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C48 120.5(6) . . ?
C44 C45 C40 117.6(7) . . ?
C44 C45 C48 121.9(6) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48 106.7 . . ?
C45 C48 C49 113.4(6) . . ?
C49 C48 H48 106.7 . . ?
C55 C48 C45 110.8(6) . . ?
C55 C48 H48 106.7 . . ?
C55 C48 C49 112.1(6) . . ?
C50 C49 C48 118.3(7) . . ?
C54 C49 C48 122.1(6) . . ?
C54 C49 C50 119.5(7) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(9) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.6(8) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(9) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.1(7) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C48 121.4(6) . . ?
C56 C55 C60 118.8(7) . . ?
C60 C55 C48 119.7(7) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(7) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(8) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(7) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.1(8) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 120.3(8) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?

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
N1 C2 C3 N2 -0.5(9) . . . . ?
N1 C2 C3 C26 179.9(8) . . . . ?
N1 C4 C5 C6 -179.0(6) . . . . ?
N1 C4 C5 C10 1.6(10) . . . . ?
N1 C4 C9 C8 -179.9(8) . . . . ?
N1 C4 C9 C12 4.6(13) . . . . ?
N2 C27 C28 C29 -132.3(6) . . . . ?
N2 C27 C28 C33 53.3(9) . . . . ?
N3 C36 C37 N4 -0.8(7) . . . . ?
N3 C36 C37 C39 179.9(7) . . . . ?
N4 C40 C41 C42 178.3(7) . . . . ?
N4 C40 C41 C46 -3.3(12) . . . . ?
N4 C40 C45 C44 -178.7(6) . . . . ?
N4 C40 C45 C48 -0.9(10) . . . . ?
C1 N1 C2 C3 0.0(9) . . . . ?
C1 N1 C2 C25 177.8(8) . . . . ?
C1 N1 C4 C5 97.4(8) . . . . ?
C1 N1 C4 C9 -81.2(9) . . . . ?
C1 N2 C3 C2 0.8(9) . . . . ?
C1 N2 C3 C26 -179.5(7) . . . . ?
C1 N2 C27 C28 -120.9(7) . . . . ?
C2 N1 C1 Au1 178.3(5) . . . . ?
C2 N1 C1 N2 0.5(8) . . . . ?
C2 N1 C4 C5 -84.3(9) . . . . ?
C2 N1 C4 C9 97.1(10) . . . . ?
C3 N2 C1 Au1 -178.6(5) . . . . ?
C3 N2 C1 N1 -0.8(8) . . . . ?
C3 N2 C27 C28 59.5(9) . . . . ?
C4 N1 C1 Au1 -3.2(10) . . . . ?
C4 N1 C1 N2 179.0(6) . . . . ?
C4 N1 C2 C3 -178.5(7) . . . . ?
C4 N1 C2 C25 -0.7(13) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
C4 C9 C12 C13 -101.2(10) . . . . ?
C4 C9 C12 C19 129.4(10) . . . . ?
C5 C4 C9 C8 1.5(13) . . . . ?
C5 C4 C9 C12 -174.0(8) . . . . ?
C5 C6 C7 C8 2.8(11) . . . . ?
C5 C6 C7 C11 -177.4(7) . . . . ?
C6 C7 C8 C9 -1.7(14) . . . . ?
C7 C8 C9 C4 -0.4(15) . . . . ?
C7 C8 C9 C12 175.1(9) . . . . ?
C8 C9 C12 C13 83.4(13) . . . . ?
C8 C9 C12 C19 -45.9(14) . . . . ?
C9 C4 C5 C6 -0.5(10) . . . . ?
C9 C4 C5 C10 -179.8(8) . . . . ?
C9 C12 C13 C14 -59.6(14) . . . . ?
C9 C12 C13 C18 125.0(10) . . . . ?
C9 C12 C19 C20 125.2(18) . . . . ?
C9 C12 C19 C24 -58.5(18) . . . . ?
C10 C5 C6 C7 177.6(7) . . . . ?
C11 C7 C8 C9 178.5(9) . . . . ?
C12 C13 C14 C15 -179.0(13) . . . . ?
C12 C13 C18 C17 -179.5(13) . . . . ?
C12 C19 C20 C21 -168(2) . . . . ?
C12 C19 C24 C23 -170.3(16) . . . . ?
C13 C12 C19 C20 0(2) . . . . ?
C13 C12 C19 C24 176.4(14) . . . . ?
C13 C14 C15 C16 2.3(19) . . . . ?
C14 C13 C18 C17 5(2) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C13 -4(2) . . . . ?
C18 C13 C14 C15 -3.8(15) . . . . ?
C19 C12 C13 C14 69.6(15) . . . . ?
C19 C12 C13 C18 -105.8(13) . . . . ?
C19 C20 C21 C22 -30(4) . . . . ?
C20 C19 C24 C23 6(3) . . . . ?
C20 C21 C22 C23 20(4) . . . . ?
C21 C22 C23 C24 1(4) . . . . ?
C22 C23 C24 C19 -16(4) . . . . ?
C24 C19 C20 C21 16(3) . . . . ?
C25 C2 C3 N2 -178.0(9) . . . . ?
C25 C2 C3 C26 2.4(16) . . . . ?
C27 N2 C1 Au1 1.8(10) . . . . ?
C27 N2 C1 N1 179.6(6) . . . . ?
C27 N2 C3 C2 -179.6(7) . . . . ?
C27 N2 C3 C26 0.1(12) . . . . ?
C27 C28 C29 C30 -175.9(6) . . . . ?
C27 C28 C33 C32 176.6(6) . . . . ?
C27 C28 C33 C34 -6.0(9) . . . . ?
C28 C29 C30 C31 -1.0(10) . . . . ?
C28 C33 C34 N3 178.0(5) . . . . ?
C29 C28 C33 C32 2.3(9) . . . . ?
C29 C28 C33 C34 179.8(6) . . . . ?
C29 C30 C31 C32 2.0(10) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C31 C32 C33 C28 -1.3(10) . . . . ?
C31 C32 C33 C34 -178.8(6) . . . . ?
C32 C33 C34 N3 -4.6(9) . . . . ?
C33 C28 C29 C30 -1.2(10) . . . . ?
C34 N3 C35 Au2 -5.1(10) . . . . ?
C34 N3 C35 N4 -178.0(6) . . . . ?
C34 N3 C36 C37 178.0(6) . . . . ?
C34 N3 C36 C38 -2.2(10) . . . . ?
C35 N3 C34 C33 91.7(8) . . . . ?
C35 N3 C36 C37 1.2(8) . . . . ?
C35 N3 C36 C38 -179.0(6) . . . . ?
C35 N4 C37 C36 0.2(8) . . . . ?
C35 N4 C37 C39 179.5(7) . . . . ?
C35 N4 C40 C41 94.8(9) . . . . ?
C35 N4 C40 C45 -86.4(9) . . . . ?
C36 N3 C34 C33 -84.8(8) . . . . ?
C36 N3 C35 Au2 171.9(5) . . . . ?
C36 N3 C35 N4 -1.1(8) . . . . ?
C37 N4 C35 Au2 -172.0(5) . . . . ?
C37 N4 C35 N3 0.5(8) . . . . ?
C37 N4 C40 C41 -77.2(9) . . . . ?
C37 N4 C40 C45 101.6(8) . . . . ?
C38 C36 C37 N4 179.4(7) . . . . ?
C38 C36 C37 C39 0.1(14) . . . . ?
C40 N4 C35 Au2 14.9(10) . . . . ?
C40 N4 C35 N3 -172.5(6) . . . . ?
C40 N4 C37 C36 173.1(6) . . . . ?
C40 N4 C37 C39 -7.6(11) . . . . ?
C40 C41 C42 C43 0.9(14) . . . . ?
C40 C45 C48 C49 152.9(6) . . . . ?
C40 C45 C48 C55 -79.9(8) . . . . ?
C41 C40 C45 C44 0.1(11) . . . . ?
C41 C40 C45 C48 177.8(7) . . . . ?
C41 C42 C43 C44 -0.8(14) . . . . ?
C41 C42 C43 C47 179.2(9) . . . . ?
C42 C43 C44 C45 0.3(12) . . . . ?
C43 C44 C45 C40 0.1(11) . . . . ?
C43 C44 C45 C48 -177.7(7) . . . . ?
C44 C45 C48 C49 -29.5(9) . . . . ?
C44 C45 C48 C55 97.7(8) . . . . ?
C45 C40 C41 C42 -0.5(12) . . . . ?
C45 C40 C41 C46 177.9(8) . . . . ?
C45 C48 C49 C50 -59.9(9) . . . . ?
C45 C48 C49 C54 124.6(7) . . . . ?
C45 C48 C55 C56 -43.7(9) . . . . ?
C45 C48 C55 C60 141.0(7) . . . . ?
C46 C41 C42 C43 -177.6(10) . . . . ?
C47 C43 C44 C45 -179.6(8) . . . . ?
C48 C49 C50 C51 -176.2(7) . . . . ?
C48 C49 C54 C53 175.7(7) . . . . ?
C48 C55 C56 C57 -174.6(7) . . . . ?
C48 C55 C60 C59 174.7(7) . . . . ?
C49 C48 C55 C56 84.2(8) . . . . ?
C49 C48 C55 C60 -91.2(8) . . . . ?
C49 C50 C51 C52 1.8(13) . . . . ?
C50 C49 C54 C53 0.2(11) . . . . ?
C50 C51 C52 C53 -2.8(14) . . . . ?
C51 C52 C53 C54 2.4(14) . . . . ?
C52 C53 C54 C49 -1.1(13) . . . . ?
C54 C49 C50 C51 -0.5(11) . . . . ?
C55 C48 C49 C50 173.6(6) . . . . ?
C55 C48 C49 C54 -1.9(10) . . . . ?
C55 C56 C57 C58 0.1(11) . . . . ?
C56 C55 C60 C59 -0.7(11) . . . . ?
C56 C57 C58 C59 -1.2(13) . . . . ?
C57 C58 C59 C60 1.2(14) . . . . ?
C58 C59 C60 C55 -0.3(13) . . . . ?
C60 C55 C56 C57 0.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 339.3 98.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.681


# start Validation Reply Form
_vrf_PLAT220_4c                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: Residual density from occuring nearby heavy atom. 
The residual density peak could not be modelled as any other atom.
;
_vrf_PLAT972_4c                  
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From Au1            -2.89 eA-3  
RESPONSE: Residual density near heavy atom. The residual density peak 
could not be modelled as any other atom.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4e
_database_code_depnum_ccdc_archive 'CCDC 2513329'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_sum            'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_weight         1767.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H36 N16 O16 Au1'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.0962(2)
_cell_length_b                   21.1239(3)
_cell_length_c                   34.7463(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_volume                     7409.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32495
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0340
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 11 -11 0.0249
2 -11 11 0.0370
-4 0 -17 0.0236
2 13 4 0.0276
-3 -12 -8 0.0416
6 -3 6 0.0724
-6 0 -3 0.0379
2 11 -11 0.0197
-3 -11 10 0.0494
0 0 -23 0.0215
-3 10 12 0.0247
0 12 -11 0.0195

_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.062
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
-2.0829 11.0362 -11.1252 -0.0195 -0.0617 0.9979
1.9869 -11.2392 10.7889 0.0254 0.0866 -0.9959
-4.2325 -0.3852 -16.9528 0.1793 0.7660 0.6173
1.8913 12.8464 4.4336 -0.2018 -0.8375 0.5078
-2.6380 -11.6138 -7.7469 0.2209 0.9218 -0.3185
6.1148 -3.2307 5.6958 0.4321 -0.6206 -0.6544
-6.4941 0.1514 -2.6054 -0.5147 0.7422 0.4293
1.8229 11.3191 -11.1984 0.3378 -0.4962 0.7998
-2.6338 -10.8960 10.4487 -0.3952 0.5786 -0.7135
0.4821 0.1872 -22.5210 0.7884 0.3254 0.5221
-2.7472 10.2107 11.8537 -0.8284 -0.3475 0.4392
-0.1738 11.9604 -10.9797 0.1351 -0.3112 0.9407

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            76946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  73.00   0.50    0.70    --   75.49-125.00-120.00   78
  2  ω     39.00  64.00   0.50    0.70    --   75.49-125.00 -90.00   50
  3  ω     45.00  72.00   0.50    0.70    --   76.74-125.00 -30.00   54
  4  ω     74.00 100.00   0.50    0.70    --   76.74-125.00 -30.00   52
  5  ω     65.00 102.00   0.50    0.70    --   76.74-125.00  30.00   74
  6  ω     26.00  53.00   0.50    0.70    --   61.88 -95.00 -60.00   54
  7  ω     24.00  70.00   0.50    0.70    --   61.88 -95.00   0.00   92
  8  ω     32.00  57.00   0.50    0.70    --   61.88 -95.00-120.00   50
  9  ω     54.00  80.00   0.50    0.70    --   75.49 -95.00  30.00   52
 10  ω     51.00  76.00   0.50    0.70    --   76.74 -95.00 -60.00   50
 11  ω     48.00  81.00   0.50    0.70    --   75.49 -95.00  60.00   66
 12  ω     39.00  64.00   0.50    0.70    --   76.74 -95.00  90.00   50
 13  ω     40.00  81.00   0.50    0.70    --   75.49 -95.00 150.00   82
 14  ω     24.00  70.00   0.50    0.70    --   61.88 -95.00 150.00   92
 15  ω     24.00  68.00   0.50    0.70    --   61.88 -95.00 120.00   88
 16  ω     25.00  65.00   0.50    0.70    --   61.88 -95.00  60.00   80
 17  ω     49.00  74.00   0.50    0.70    --   76.74 -95.00 -30.00   50
 18  ω     39.00  78.00   0.50    0.70    --   76.74 -95.00 -90.00   78
 19  ω     41.00  73.00   0.50    0.70    --   76.74   0.00-180.00   64
 20  ω     53.00 106.00   0.50    0.70    --   75.49  15.00-150.00  106
 21  ω     88.00 121.00   0.50    0.70    --   76.74  15.00 -30.00   66
 22  ω     49.00  84.00   0.50    0.70    --   76.74  15.00 -30.00   70
 23  ω     52.00  96.00   0.50    0.70    --   61.88   0.00  30.00   88
 24  ω     49.00 127.00   0.50    0.70    --   80.75  18.00  32.77  156
 25  ω     74.00 116.00   0.50    0.70    --   75.49  15.00  90.00   84
 26  ω     55.00 108.00   0.50    0.70    --   76.74  15.00 150.00  106
 27  ω   -115.00 -90.00   0.50    0.70    --  -79.25 -54.00  69.25   50
 28  ω   -118.00 -93.00   0.50    0.70    --  -79.25 -48.00   8.61   50
 29  ω    -87.00 -32.00   0.50    0.70    --  -62.89 -15.00-180.00  110
 30  ω    -65.00 -39.00   0.50    0.70    --  -76.48 125.00-150.00   52
 31  ω    -88.00 -44.00   0.50    0.70    --  -62.89 125.00 -90.00   88
 32  ω    -66.00 -39.00   0.50    0.70    --  -74.79 125.00 -60.00   54
 33  ω    -64.00 -35.00   0.50    0.70    --  -76.48 125.00 -30.00   58
 34  ω    -75.00 -49.00   0.50    0.70    --  -79.25  77.00 119.89   52
 35  ω   -103.00 -70.00   0.50    0.70    --  -76.48 125.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921498000
_diffrn_orient_matrix_UB_12      -0.0178227000
_diffrn_orient_matrix_UB_13      -0.0331809000
_diffrn_orient_matrix_UB_21      -0.1084213000
_diffrn_orient_matrix_UB_22      -0.0433198000
_diffrn_orient_matrix_UB_23      -0.0171295000
_diffrn_orient_matrix_UB_31      -0.0552126000
_diffrn_orient_matrix_UB_32      0.0559067000
_diffrn_orient_matrix_UB_33      -0.0239010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12380
_reflns_number_total             14856
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2014/7 (Sheldrick, 2015)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         14856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+35.5680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C59(H59), C73(H73)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C49(H49A,H49B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C44(H44),
 C55(H55), C57(H57), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
 C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
2.d Idealised Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
2.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30791(2) 0.56760(2) 0.39428(2) 0.02659(7) Uani 1 1 d . . . . .
Au2 Au 0.25046(3) 0.73920(2) 0.60593(2) 0.03504(8) Uani 1 1 d . . . . .
Br1 Br 0.52159(7) 0.59648(3) 0.41989(2) 0.04104(16) Uani 1 1 d . . . . .
Br2 Br 0.21401(9) 0.71559(5) 0.67205(2) 0.0594(2) Uani 1 1 d . . . . .
N1 N 0.0788(5) 0.5601(2) 0.33816(14) 0.0286(10) Uani 1 1 d . . . . .
N2 N 0.0252(5) 0.5193(2) 0.39248(13) 0.0240(9) Uani 1 1 d . . . . .
N3 N 0.3592(5) 0.8026(2) 0.53652(14) 0.0283(10) Uani 1 1 d . . . . .
N4 N 0.2263(5) 0.7276(2) 0.51922(13) 0.0267(10) Uani 1 1 d . . . . .
O1 O 0.3713(5) 0.6692(2) 0.22088(13) 0.0468(13) Uani 1 1 d . . . . .
O2 O 0.6745(5) 0.9524(2) 0.63325(13) 0.0394(10) Uani 1 1 d . . . . .
C1 C 0.1298(6) 0.5461(3) 0.37418(16) 0.0274(12) Uani 1 1 d . . . . .
C2 C -0.0523(6) 0.5408(3) 0.33418(17) 0.0282(12) Uani 1 1 d . . . . .
C3 C -0.0857(6) 0.5154(3) 0.36821(17) 0.0301(13) Uani 1 1 d . . . . .
C4 C 0.1566(6) 0.5895(3) 0.30875(16) 0.0268(12) Uani 1 1 d . . . . .
C5 C 0.2188(7) 0.5516(3) 0.28127(17) 0.0314(13) Uani 1 1 d . . . . .
C6 C 0.2921(7) 0.5807(3) 0.25296(18) 0.0360(14) Uani 1 1 d . . . . .
H6 H 0.3378 0.5555 0.2349 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2994(7) 0.6459(3) 0.25070(18) 0.0364(14) Uani 1 1 d . . . . .
C8 C 0.2370(7) 0.6834(3) 0.27771(17) 0.0340(14) Uani 1 1 d . . . . .
H8 H 0.2422 0.7282 0.2759 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1667(6) 0.6556(3) 0.30752(17) 0.0282(12) Uani 1 1 d . . . . .
C10 C 0.2043(6) 0.4796(3) 0.28126(17) 0.0309(13) Uani 1 1 d . . . . .
H10 H 0.1797 0.4675 0.3080 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3349(7) 0.4469(3) 0.27353(18) 0.0343(14) Uani 1 1 d . . . . .
C12 C 0.4445(7) 0.4589(4) 0.2975(2) 0.0465(17) Uani 1 1 d . . . . .
H12 H 0.4383 0.4897 0.3173 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5622(8) 0.4262(4) 0.2929(2) 0.0506(18) Uani 1 1 d . . . . .
H13 H 0.6349 0.4339 0.3099 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5743(8) 0.3831(4) 0.2640(2) 0.0505(18) Uani 1 1 d . . . . .
H14 H 0.6548 0.3605 0.2610 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4690(8) 0.3726(4) 0.2391(2) 0.0493(18) Uani 1 1 d . . . . .
H15 H 0.4776 0.3434 0.2185 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3512(7) 0.4042(3) 0.24401(19) 0.0406(15) Uani 1 1 d . . . . .
H16 H 0.2795 0.3964 0.2266 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0932(7) 0.4558(3) 0.25501(17) 0.0332(13) Uani 1 1 d . . . . .
C18 C 0.0298(7) 0.3995(3) 0.2642(2) 0.0404(15) Uani 1 1 d . . . . .
H18 H 0.0544 0.3780 0.2873 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0685(7) 0.3740(3) 0.2405(2) 0.0454(17) Uani 1 1 d . . . . .
H19 H -0.1085 0.3349 0.2472 0.054 Uiso 1 1 calc R U . . .
C20 C -0.1081(7) 0.4049(3) 0.2076(2) 0.0453(17) Uani 1 1 d . . . . .
H20 H -0.1761 0.3876 0.1915 0.054 Uiso 1 1 calc R U . . .
C21 C -0.0476(8) 0.4615(4) 0.1981(2) 0.0517(19) Uani 1 1 d . . . . .
H21 H -0.0746 0.4833 0.1753 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0516(7) 0.4866(3) 0.2214(2) 0.0424(16) Uani 1 1 d . . . . .
H22 H 0.0922 0.5254 0.2143 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3734(10) 0.7359(3) 0.2158(2) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.4354 0.7467 0.1954 0.091 Uiso 1 1 calc R U . . .
H23B H 0.4018 0.7563 0.2399 0.091 Uiso 1 1 calc R U . . .
H23C H 0.2845 0.7507 0.2085 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0994(6) 0.6958(3) 0.33772(16) 0.0292(13) Uani 1 1 d . . . . .
H24 H 0.1005 0.6703 0.3620 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1749(7) 0.7570(3) 0.34685(17) 0.0334(13) Uani 1 1 d . . . . .
C26 C 0.3130(7) 0.7562(3) 0.35073(19) 0.0386(15) Uani 1 1 d . . . . .
H26 H 0.3595 0.7176 0.3471 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3829(8) 0.8106(3) 0.3597(2) 0.0437(16) Uani 1 1 d . . . . .
H27 H 0.4769 0.8093 0.3616 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3166(8) 0.8676(3) 0.3661(2) 0.0473(18) Uani 1 1 d . . . . .
H28 H 0.3645 0.9051 0.3723 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1812(8) 0.8683(3) 0.3633(2) 0.0458(17) Uani 1 1 d . . . . .
H29 H 0.1351 0.9067 0.3680 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1092(8) 0.8137(3) 0.35364(19) 0.0386(15) Uani 1 1 d . . . . .
H30 H 0.0153 0.8154 0.3517 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0470(7) 0.7047(3) 0.32625(17) 0.0310(13) Uani 1 1 d . . . . .
C32 C -0.1464(7) 0.6937(3) 0.35224(18) 0.0390(15) Uani 1 1 d . . . . .
H32 H -0.1227 0.6825 0.3779 0.047 Uiso 1 1 calc R U . . .
C33 C -0.2790(7) 0.6984(4) 0.3422(2) 0.0447(16) Uani 1 1 d . . . . .
H33 H -0.3446 0.6904 0.3608 0.054 Uiso 1 1 calc R U . . .
C34 C -0.3164(8) 0.7150(4) 0.3047(2) 0.0460(17) Uani 1 1 d . . . . .
H34 H -0.4073 0.7185 0.2974 0.055 Uiso 1 1 calc R U . . .
C35 C -0.2176(8) 0.7263(3) 0.2782(2) 0.0432(16) Uani 1 1 d . . . . .
H35 H -0.2414 0.7378 0.2525 0.052 Uiso 1 1 calc R U . . .
C36 C -0.0847(7) 0.7212(3) 0.28863(18) 0.0371(14) Uani 1 1 d . . . . .
H36 H -0.0187 0.7288 0.2701 0.045 Uiso 1 1 calc R U . . .
C37 C -0.1349(7) 0.5506(3) 0.29858(17) 0.0352(14) Uani 1 1 d . . . . .
H37A H -0.0893 0.5797 0.2813 0.053 Uiso 1 1 calc R U . . .
H37B H -0.2207 0.5687 0.3055 0.053 Uiso 1 1 calc R U . . .
H37C H -0.1490 0.5099 0.2856 0.053 Uiso 1 1 calc R U . . .
C38 C -0.2121(7) 0.4862(3) 0.38021(19) 0.0385(15) Uani 1 1 d . . . . .
H38A H -0.2010 0.4403 0.3822 0.058 Uiso 1 1 calc R U . . .
H38B H -0.2817 0.4958 0.3611 0.058 Uiso 1 1 calc R U . . .
H38C H -0.2372 0.5034 0.4053 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0311(6) 0.4914(3) 0.43153(16) 0.0285(12) Uani 1 1 d . . . . .
H39A H 0.0618 0.4471 0.4293 0.034 Uiso 1 1 calc R U . . .
H39B H -0.0600 0.4902 0.4416 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1190(6) 0.5247(3) 0.46079(15) 0.0263(12) Uani 1 1 d . . . . .
C41 C 0.0855(6) 0.5852(3) 0.47464(16) 0.0267(12) Uani 1 1 d . . . . .
C42 C 0.1661(6) 0.6135(3) 0.50346(16) 0.0269(12) Uani 1 1 d . . . . .
C43 C 0.2761(6) 0.5809(3) 0.51810(16) 0.0286(12) Uani 1 1 d . . . . .
C44 C 0.3048(6) 0.5210(3) 0.50449(17) 0.0293(12) Uani 1 1 d . . . . .
H44 H 0.3788 0.4989 0.5151 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2284(6) 0.4921(3) 0.47573(17) 0.0283(12) Uani 1 1 d . . . . .
C46 C -0.0355(6) 0.6173(3) 0.45785(17) 0.0310(13) Uani 1 1 d . . . . .
H46A H -0.0769 0.5898 0.4384 0.046 Uiso 1 1 calc R U . . .
H46B H -0.0097 0.6574 0.4459 0.046 Uiso 1 1 calc R U . . .
H46C H -0.0986 0.6257 0.4783 0.046 Uiso 1 1 calc R U . . .
C47 C 0.3676(7) 0.6074(3) 0.54934(18) 0.0349(14) Uani 1 1 d . . . . .
H47A H 0.4211 0.5731 0.5605 0.052 Uiso 1 1 calc R U . . .
H47B H 0.3147 0.6270 0.5695 0.052 Uiso 1 1 calc R U . . .
H47C H 0.4261 0.6393 0.5382 0.052 Uiso 1 1 calc R U . . .
C48 C 0.2687(7) 0.4268(3) 0.4623(2) 0.0380(15) Uani 1 1 d . . . . .
H48A H 0.1973 0.3967 0.4674 0.057 Uiso 1 1 calc R U . . .
H48B H 0.3493 0.4136 0.4763 0.057 Uiso 1 1 calc R U . . .
H48C H 0.2857 0.4279 0.4347 0.057 Uiso 1 1 calc R U . . .
C49 C 0.1269(6) 0.6769(3) 0.52145(17) 0.0294(12) Uani 1 1 d . . . . .
H49A H 0.0443 0.6917 0.5086 0.035 Uiso 1 1 calc R U . . .
H49B H 0.1069 0.6695 0.5489 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2805(6) 0.7568(3) 0.55063(17) 0.0319(13) Uani 1 1 d . . . . .
C51 C 0.3553(6) 0.8028(3) 0.49607(17) 0.0296(12) Uani 1 1 d . . . . .
C52 C 0.2709(6) 0.7558(3) 0.48564(17) 0.0297(12) Uani 1 1 d . . . . .
C53 C 0.4449(6) 0.8409(3) 0.56088(16) 0.0288(12) Uani 1 1 d . . . . .
C54 C 0.5729(6) 0.8207(3) 0.56922(16) 0.0289(12) Uani 1 1 d . . . . .
C55 C 0.6530(6) 0.8571(3) 0.59412(17) 0.0316(13) Uani 1 1 d . . . . .
H55 H 0.7408 0.8439 0.6003 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6030(7) 0.9125(3) 0.60964(17) 0.0333(13) Uani 1 1 d . . . . .
C57 C 0.4734(7) 0.9313(3) 0.60177(18) 0.0346(13) Uani 1 1 d . . . . .
H57 H 0.4407 0.9692 0.6128 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3912(6) 0.8955(3) 0.57807(18) 0.0324(13) Uani 1 1 d . . . . .
C59 C 0.6252(6) 0.7595(3) 0.55211(17) 0.0296(12) Uani 1 1 d . . . . .
H59 H 0.5453 0.7333 0.5457 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6948(6) 0.7695(3) 0.51447(17) 0.0302(12) Uani 1 1 d . . . . .
C61 C 0.6639(6) 0.7301(3) 0.48320(17) 0.0311(13) Uani 1 1 d . . . . .
H61 H 0.6022 0.6966 0.4864 0.037 Uiso 1 1 calc R U . . .
C62 C 0.7216(7) 0.7390(3) 0.44773(18) 0.0366(14) Uani 1 1 d . . . . .
H62 H 0.6988 0.7119 0.4268 0.044 Uiso 1 1 calc R U . . .
C63 C 0.8132(7) 0.7877(3) 0.44262(19) 0.0409(15) Uani 1 1 d . . . . .
H63 H 0.8524 0.7943 0.4183 0.049 Uiso 1 1 calc R U . . .
C64 C 0.8458(7) 0.8259(3) 0.47320(19) 0.0427(16) Uani 1 1 d . . . . .
H64 H 0.9095 0.8586 0.4701 0.051 Uiso 1 1 calc R U . . .
C65 C 0.7866(7) 0.8174(3) 0.50876(19) 0.0382(15) Uani 1 1 d . . . . .
H65 H 0.8094 0.8449 0.5295 0.046 Uiso 1 1 calc R U . . .
C66 C 0.7036(7) 0.7219(3) 0.58152(18) 0.0323(13) Uani 1 1 d . . . . .
C67 C 0.8411(7) 0.7171(3) 0.58174(19) 0.0370(14) Uani 1 1 d . . . . .
H67 H 0.8911 0.7398 0.5634 0.044 Uiso 1 1 calc R U . . .
C68 C 0.9050(8) 0.6790(3) 0.6090(2) 0.0468(17) Uani 1 1 d . . . . .
H68 H 0.9990 0.6764 0.6091 0.056 Uiso 1 1 calc R U . . .
C69 C 0.8361(10) 0.6453(4) 0.6354(2) 0.056(2) Uani 1 1 d . . . . .
H69 H 0.8809 0.6176 0.6528 0.067 Uiso 1 1 calc R U . . .
C70 C 0.6996(9) 0.6519(4) 0.6366(2) 0.056(2) Uani 1 1 d . . . . .
H70 H 0.6514 0.6307 0.6560 0.068 Uiso 1 1 calc R U . . .
C71 C 0.6337(8) 0.6885(3) 0.6101(2) 0.0456(17) Uani 1 1 d . . . . .
H71 H 0.5399 0.6916 0.6108 0.055 Uiso 1 1 calc R U . . .
C72 C 0.8038(7) 0.9336(3) 0.6451(2) 0.0427(16) Uani 1 1 d . . . . .
H72A H 0.8580 0.9265 0.6223 0.064 Uiso 1 1 calc R U . . .
H72B H 0.7987 0.8944 0.6600 0.064 Uiso 1 1 calc R U . . .
H72C H 0.8442 0.9670 0.6610 0.064 Uiso 1 1 calc R U . . .
C73 C 0.2482(7) 0.9146(3) 0.57094(18) 0.0362(14) Uani 1 1 d . . . . .
H73 H 0.1964 0.8744 0.5687 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1930(7) 0.9501(4) 0.6052(2) 0.0422(16) Uani 1 1 d . . . . .
C75 C 0.1661(8) 0.9139(4) 0.6381(2) 0.0518(19) Uani 1 1 d . . . . .
H75 H 0.1763 0.8692 0.6375 0.062 Uiso 1 1 calc R U . . .
C76 C 0.1242(8) 0.9438(5) 0.6717(3) 0.066(3) Uani 1 1 d . . . . .
H76 H 0.1070 0.9194 0.6940 0.079 Uiso 1 1 calc R U . . .
C77 C 0.1082(8) 1.0073(5) 0.6725(3) 0.071(3) Uani 1 1 d . . . . .
H77 H 0.0805 1.0273 0.6955 0.085 Uiso 1 1 calc R U . . .
C78 C 0.1314(8) 1.0429(5) 0.6406(3) 0.070(3) Uani 1 1 d . . . . .
H78 H 0.1185 1.0874 0.6415 0.084 Uiso 1 1 calc R U . . .
C79 C 0.1741(7) 1.0146(4) 0.6065(3) 0.053(2) Uani 1 1 d . . . . .
H79 H 0.1900 1.0399 0.5845 0.064 Uiso 1 1 calc R U . . .
C80 C 0.2328(7) 0.9481(3) 0.5322(2) 0.0385(15) Uani 1 1 d . . . . .
C81 C 0.3188(7) 0.9949(3) 0.5201(2) 0.0431(16) Uani 1 1 d . . . . .
H81 H 0.3877 1.0089 0.5370 0.052 Uiso 1 1 calc R U . . .
C82 C 0.3069(7) 1.0216(3) 0.4841(2) 0.0467(17) Uani 1 1 d . . . . .
H82 H 0.3679 1.0532 0.4764 0.056 Uiso 1 1 calc R U . . .
C83 C 0.2076(8) 1.0029(4) 0.4593(2) 0.0528(19) Uani 1 1 d . . . . .
H83 H 0.1987 1.0216 0.4345 0.063 Uiso 1 1 calc R U . . .
C84 C 0.1205(9) 0.9564(4) 0.4707(3) 0.061(2) Uani 1 1 d . . . . .
H84 H 0.0520 0.9427 0.4536 0.073 Uiso 1 1 calc R U . . .
C85 C 0.1320(7) 0.9298(4) 0.5069(2) 0.0506(19) Uani 1 1 d . . . . .
H85 H 0.0703 0.8985 0.5146 0.061 Uiso 1 1 calc R U . . .
C86 C 0.4291(7) 0.8491(3) 0.47243(17) 0.0342(14) Uani 1 1 d . . . . .
H86A H 0.3809 0.8894 0.4717 0.051 Uiso 1 1 calc R U . . .
H86B H 0.4376 0.8327 0.4462 0.051 Uiso 1 1 calc R U . . .
H86C H 0.5174 0.8558 0.4838 0.051 Uiso 1 1 calc R U . . .
C87 C 0.2250(7) 0.7359(3) 0.44664(16) 0.0340(13) Uani 1 1 d . . . . .
H87A H 0.2548 0.6926 0.4417 0.051 Uiso 1 1 calc R U . . .
H87B H 0.2618 0.7645 0.4274 0.051 Uiso 1 1 calc R U . . .
H87C H 0.1280 0.7376 0.4452 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.3979(7) . ?
Au1 C1 1.971(6) . ?
Au2 Br2 2.3859(8) . ?
Au2 C50 1.986(6) . ?
N1 C1 1.377(7) . ?
N1 C2 1.389(8) . ?
N1 C4 1.441(7) . ?
N2 C1 1.366(7) . ?
N2 C3 1.392(8) . ?
N2 C39 1.479(7) . ?
N3 C50 1.350(8) . ?
N3 C51 1.405(7) . ?
N3 C53 1.447(7) . ?
N4 C49 1.472(7) . ?
N4 C50 1.360(7) . ?
N4 C52 1.392(7) . ?
O1 C7 1.367(7) . ?
O1 C23 1.420(8) . ?
O2 C56 1.372(7) . ?
O2 C72 1.418(8) . ?
C2 C3 1.347(8) . ?
C2 C37 1.494(8) . ?
C3 C38 1.484(8) . ?
C4 C5 1.403(8) . ?
C4 C9 1.402(8) . ?
C5 C6 1.385(8) . ?
C5 C10 1.527(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(8) . ?
C7 C8 1.389(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(8) . ?
C9 C24 1.520(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.516(9) . ?
C10 C17 1.519(9) . ?
C11 C12 1.396(10) . ?
C11 C16 1.378(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 C22 1.396(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(11) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.530(9) . ?
C24 C31 1.535(9) . ?
C25 C26 1.399(10) . ?
C25 C30 1.392(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(9) . ?
C31 C36 1.398(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(10) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.511(8) . ?
C40 C41 1.411(8) . ?
C40 C45 1.394(8) . ?
C41 C42 1.411(8) . ?
C41 C46 1.506(8) . ?
C42 C43 1.395(8) . ?
C42 C49 1.532(8) . ?
C43 C44 1.383(8) . ?
C43 C47 1.519(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(8) . ?
C45 C48 1.514(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 C52 1.353(8) . ?
C51 C86 1.487(8) . ?
C52 C87 1.485(8) . ?
C53 C54 1.387(9) . ?
C53 C58 1.410(8) . ?
C54 C55 1.404(8) . ?
C54 C59 1.522(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C56 C57 1.390(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(9) . ?
C58 C73 1.515(9) . ?
C59 H59 1.0000 . ?
C59 C60 1.511(8) . ?
C59 C66 1.508(9) . ?
C60 C61 1.400(8) . ?
C60 C65 1.389(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.398(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.394(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.391(9) . ?
C66 C71 1.417(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.364(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(11) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.522(9) . ?
C73 C80 1.526(9) . ?
C74 C75 1.406(11) . ?
C74 C79 1.377(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.363(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.401(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(10) . ?
C80 C85 1.388(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.370(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.380(11) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 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
C1 Au1 Br1 178.15(16) . . ?
C50 Au2 Br2 178.71(17) . . ?
C1 N1 C2 111.6(5) . . ?
C1 N1 C4 122.5(5) . . ?
C2 N1 C4 125.9(5) . . ?
C1 N2 C3 111.2(5) . . ?
C1 N2 C39 125.0(5) . . ?
C3 N2 C39 123.5(5) . . ?
C50 N3 C51 111.0(5) . . ?
C50 N3 C53 122.6(5) . . ?
C51 N3 C53 126.1(5) . . ?
C50 N4 C49 123.6(5) . . ?
C50 N4 C52 110.3(5) . . ?
C52 N4 C49 125.9(5) . . ?
C7 O1 C23 117.5(5) . . ?
C56 O2 C72 118.2(5) . . ?
N1 C1 Au1 126.7(4) . . ?
N2 C1 Au1 129.7(4) . . ?
N2 C1 N1 103.5(5) . . ?
N1 C2 C37 124.0(5) . . ?
C3 C2 N1 106.4(5) . . ?
C3 C2 C37 129.5(6) . . ?
N2 C3 C38 122.7(5) . . ?
C2 C3 N2 107.3(5) . . ?
C2 C3 C38 130.0(6) . . ?
C5 C4 N1 119.5(5) . . ?
C9 C4 N1 119.5(5) . . ?
C9 C4 C5 121.0(5) . . ?
C4 C5 C10 121.6(5) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 C10 119.6(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.6 . . ?
O1 C7 C6 115.6(6) . . ?
O1 C7 C8 124.0(6) . . ?
C6 C7 C8 120.4(6) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C24 120.2(5) . . ?
C8 C9 C4 118.7(5) . . ?
C8 C9 C24 121.1(5) . . ?
C5 C10 H10 106.3 . . ?
C11 C10 C5 111.7(5) . . ?
C11 C10 H10 106.3 . . ?
C11 C10 C17 112.3(5) . . ?
C17 C10 C5 113.5(5) . . ?
C17 C10 H10 106.3 . . ?
C12 C11 C10 119.7(6) . . ?
C16 C11 C10 123.1(6) . . ?
C16 C11 C12 117.3(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C10 118.9(6) . . ?
C18 C17 C22 117.3(6) . . ?
C22 C17 C10 123.8(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.4 . . ?
C9 C24 C25 112.8(5) . . ?
C9 C24 C31 109.3(5) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C31 115.1(5) . . ?
C31 C24 H24 106.4 . . ?
C26 C25 C24 120.1(5) . . ?
C30 C25 C24 121.7(6) . . ?
C30 C25 C26 118.1(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(7) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 120.2(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C24 121.1(5) . . ?
C32 C31 C36 117.6(6) . . ?
C36 C31 C24 121.2(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 108.2 . . ?
N2 C39 H39B 108.2 . . ?
N2 C39 C40 116.5(4) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C41 C40 C39 120.7(5) . . ?
C45 C40 C39 118.3(5) . . ?
C45 C40 C41 120.9(5) . . ?
C40 C41 C42 119.2(5) . . ?
C40 C41 C46 118.3(5) . . ?
C42 C41 C46 122.6(5) . . ?
C41 C42 C49 120.6(5) . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 C49 119.5(5) . . ?
C42 C43 C47 123.3(5) . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 C47 116.9(6) . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(6) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C48 123.4(6) . . ?
C44 C45 C40 118.4(5) . . ?
C44 C45 C48 118.2(6) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C42 115.7(5) . . ?
N4 C49 H49A 108.4 . . ?
N4 C49 H49B 108.4 . . ?
C42 C49 H49A 108.4 . . ?
C42 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
N3 C50 Au2 125.9(4) . . ?
N3 C50 N4 105.3(5) . . ?
N4 C50 Au2 128.7(5) . . ?
N3 C51 C86 123.3(5) . . ?
C52 C51 N3 105.8(5) . . ?
C52 C51 C86 130.9(6) . . ?
N4 C52 C87 122.9(5) . . ?
C51 C52 N4 107.5(5) . . ?
C51 C52 C87 129.5(6) . . ?
C54 C53 N3 119.6(5) . . ?
C54 C53 C58 121.9(5) . . ?
C58 C53 N3 118.3(6) . . ?
C53 C54 C55 119.0(5) . . ?
C53 C54 C59 120.6(5) . . ?
C55 C54 C59 120.4(6) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(6) . . ?
C56 C55 H55 120.3 . . ?
O2 C56 C55 124.0(6) . . ?
O2 C56 C57 115.2(5) . . ?
C55 C56 C57 120.8(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C73 121.4(5) . . ?
C57 C58 C53 117.9(6) . . ?
C57 C58 C73 120.7(5) . . ?
C54 C59 H59 105.7 . . ?
C60 C59 C54 112.9(5) . . ?
C60 C59 H59 105.7 . . ?
C66 C59 C54 111.4(5) . . ?
C66 C59 H59 105.7 . . ?
C66 C59 C60 114.5(5) . . ?
C61 C60 C59 119.2(5) . . ?
C65 C60 C59 123.2(5) . . ?
C65 C60 C61 117.6(6) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(6) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 119.1(6) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.7(6) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 C64 121.2(6) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C59 123.6(6) . . ?
C67 C66 C71 118.0(6) . . ?
C71 C66 C59 118.4(6) . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(7) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(8) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.2(8) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(8) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 H71 119.6 . . ?
C70 C71 C66 120.7(8) . . ?
C70 C71 H71 119.6 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C58 C73 H73 106.3 . . ?
C58 C73 C74 111.4(5) . . ?
C58 C73 C80 110.5(6) . . ?
C74 C73 H73 106.3 . . ?
C74 C73 C80 115.3(6) . . ?
C80 C73 H73 106.3 . . ?
C75 C74 C73 116.5(6) . . ?
C79 C74 C73 124.6(7) . . ?
C79 C74 C75 118.9(7) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(8) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(10) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(8) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.8(9) . . ?
C79 C78 H78 119.6 . . ?
C74 C79 C78 119.7(9) . . ?
C74 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 C73 123.0(6) . . ?
C81 C80 C85 117.5(7) . . ?
C85 C80 C73 119.4(6) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 C80 121.6(7) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(7) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 119.0(7) . . ?
C84 C83 H83 120.5 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(8) . . ?
C85 C84 H84 119.7 . . ?
C80 C85 H85 119.6 . . ?
C84 C85 C80 120.8(7) . . ?
C84 C85 H85 119.6 . . ?
C51 C86 H86A 109.5 . . ?
C51 C86 H86B 109.5 . . ?
C51 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C52 C87 H87A 109.5 . . ?
C52 C87 H87B 109.5 . . ?
C52 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
N1 C2 C3 N2 -0.2(6) . . . . ?
N1 C2 C3 C38 -178.7(6) . . . . ?
N1 C4 C5 C6 179.3(6) . . . . ?
N1 C4 C5 C10 1.0(9) . . . . ?
N1 C4 C9 C8 -176.8(6) . . . . ?
N1 C4 C9 C24 1.8(9) . . . . ?
N2 C39 C40 C41 68.6(7) . . . . ?
N2 C39 C40 C45 -116.0(6) . . . . ?
N3 C51 C52 N4 -0.6(7) . . . . ?
N3 C51 C52 C87 177.5(6) . . . . ?
N3 C53 C54 C55 -177.5(5) . . . . ?
N3 C53 C54 C59 1.7(8) . . . . ?
N3 C53 C58 C57 179.1(5) . . . . ?
N3 C53 C58 C73 -1.0(9) . . . . ?
O1 C7 C8 C9 -179.3(6) . . . . ?
O2 C56 C57 C58 179.4(6) . . . . ?
C1 N1 C2 C3 1.1(7) . . . . ?
C1 N1 C2 C37 178.8(5) . . . . ?
C1 N1 C4 C5 95.3(7) . . . . ?
C1 N1 C4 C9 -86.1(7) . . . . ?
C1 N2 C3 C2 -0.8(7) . . . . ?
C1 N2 C3 C38 177.9(5) . . . . ?
C1 N2 C39 C40 37.0(8) . . . . ?
C2 N1 C1 Au1 -177.0(4) . . . . ?
C2 N1 C1 N2 -1.5(6) . . . . ?
C2 N1 C4 C5 -82.9(8) . . . . ?
C2 N1 C4 C9 95.7(7) . . . . ?
C3 N2 C1 Au1 176.7(4) . . . . ?
C3 N2 C1 N1 1.4(6) . . . . ?
C3 N2 C39 C40 -149.8(5) . . . . ?
C4 N1 C1 Au1 4.6(8) . . . . ?
C4 N1 C1 N2 -179.9(5) . . . . ?
C4 N1 C2 C3 179.4(5) . . . . ?
C4 N1 C2 C37 -2.9(9) . . . . ?
C4 C5 C6 C7 -2.7(10) . . . . ?
C4 C5 C10 C11 -137.9(6) . . . . ?
C4 C5 C10 C17 93.9(7) . . . . ?
C4 C9 C24 C25 148.1(6) . . . . ?
C4 C9 C24 C31 -82.6(7) . . . . ?
C5 C4 C9 C8 1.8(9) . . . . ?
C5 C4 C9 C24 -179.6(6) . . . . ?
C5 C6 C7 O1 -178.1(6) . . . . ?
C5 C6 C7 C8 2.3(11) . . . . ?
C5 C10 C11 C12 57.2(8) . . . . ?
C5 C10 C11 C16 -124.2(7) . . . . ?
C5 C10 C17 C18 -151.1(6) . . . . ?
C5 C10 C17 C22 30.2(8) . . . . ?
C6 C5 C10 C11 43.8(8) . . . . ?
C6 C5 C10 C17 -84.3(8) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C8 C9 C4 -2.3(10) . . . . ?
C7 C8 C9 C24 179.1(6) . . . . ?
C8 C9 C24 C25 -33.3(8) . . . . ?
C8 C9 C24 C31 96.0(7) . . . . ?
C9 C4 C5 C6 0.7(10) . . . . ?
C9 C4 C5 C10 -177.6(6) . . . . ?
C9 C24 C25 C26 -42.0(8) . . . . ?
C9 C24 C25 C30 141.6(6) . . . . ?
C9 C24 C31 C32 130.6(6) . . . . ?
C9 C24 C31 C36 -46.1(7) . . . . ?
C10 C5 C6 C7 175.6(6) . . . . ?
C10 C11 C12 C13 175.2(6) . . . . ?
C10 C11 C16 C15 -176.2(6) . . . . ?
C10 C17 C18 C19 -177.2(6) . . . . ?
C10 C17 C22 C21 178.0(7) . . . . ?
C11 C10 C17 C18 81.0(7) . . . . ?
C11 C10 C17 C22 -97.6(7) . . . . ?
C11 C12 C13 C14 2.0(12) . . . . ?
C12 C11 C16 C15 2.5(10) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 C16 -1.6(12) . . . . ?
C14 C15 C16 C11 0.0(12) . . . . ?
C16 C11 C12 C13 -3.5(11) . . . . ?
C17 C10 C11 C12 -174.0(6) . . . . ?
C17 C10 C11 C16 4.6(8) . . . . ?
C17 C18 C19 C20 -1.6(11) . . . . ?
C18 C17 C22 C21 -0.6(10) . . . . ?
C18 C19 C20 C21 0.7(12) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C20 C21 C22 C17 -0.2(12) . . . . ?
C22 C17 C18 C19 1.5(10) . . . . ?
C23 O1 C7 C6 175.4(7) . . . . ?
C23 O1 C7 C8 -4.9(11) . . . . ?
C24 C25 C26 C27 -178.7(6) . . . . ?
C24 C25 C30 C29 177.7(6) . . . . ?
C24 C31 C32 C33 -176.8(6) . . . . ?
C24 C31 C36 C35 177.1(6) . . . . ?
C25 C24 C31 C32 -101.4(7) . . . . ?
C25 C24 C31 C36 81.9(7) . . . . ?
C25 C26 C27 C28 1.7(11) . . . . ?
C26 C25 C30 C29 1.2(9) . . . . ?
C26 C27 C28 C29 0.0(11) . . . . ?
C27 C28 C29 C30 -1.0(11) . . . . ?
C28 C29 C30 C25 0.3(11) . . . . ?
C30 C25 C26 C27 -2.2(10) . . . . ?
C31 C24 C25 C26 -168.3(5) . . . . ?
C31 C24 C25 C30 15.3(8) . . . . ?
C31 C32 C33 C34 -0.2(11) . . . . ?
C32 C31 C36 C35 0.3(9) . . . . ?
C32 C33 C34 C35 0.1(11) . . . . ?
C33 C34 C35 C36 0.2(11) . . . . ?
C34 C35 C36 C31 -0.4(11) . . . . ?
C36 C31 C32 C33 0.0(10) . . . . ?
C37 C2 C3 N2 -177.7(6) . . . . ?
C37 C2 C3 C38 3.7(11) . . . . ?
C39 N2 C1 Au1 -9.5(8) . . . . ?
C39 N2 C1 N1 175.2(5) . . . . ?
C39 N2 C3 C2 -174.8(5) . . . . ?
C39 N2 C3 C38 3.9(9) . . . . ?
C39 C40 C41 C42 176.6(5) . . . . ?
C39 C40 C41 C46 -3.5(8) . . . . ?
C39 C40 C45 C44 -175.9(5) . . . . ?
C39 C40 C45 C48 4.0(8) . . . . ?
C40 C41 C42 C43 -0.8(8) . . . . ?
C40 C41 C42 C49 -175.2(5) . . . . ?
C41 C40 C45 C44 -0.5(8) . . . . ?
C41 C40 C45 C48 179.5(5) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C41 C42 C43 C47 -179.5(5) . . . . ?
C41 C42 C49 N4 -124.1(6) . . . . ?
C42 C43 C44 C45 1.4(9) . . . . ?
C43 C42 C49 N4 61.5(7) . . . . ?
C43 C44 C45 C40 -0.9(8) . . . . ?
C43 C44 C45 C48 179.1(5) . . . . ?
C45 C40 C41 C42 1.3(8) . . . . ?
C45 C40 C41 C46 -178.8(5) . . . . ?
C46 C41 C42 C43 179.3(5) . . . . ?
C46 C41 C42 C49 5.0(8) . . . . ?
C47 C43 C44 C45 -179.6(5) . . . . ?
C49 N4 C50 Au2 2.5(8) . . . . ?
C49 N4 C50 N3 -176.1(5) . . . . ?
C49 N4 C52 C51 176.2(5) . . . . ?
C49 N4 C52 C87 -2.1(9) . . . . ?
C49 C42 C43 C44 173.9(5) . . . . ?
C49 C42 C43 C47 -5.0(8) . . . . ?
C50 N3 C51 C52 0.4(7) . . . . ?
C50 N3 C51 C86 178.3(6) . . . . ?
C50 N3 C53 C54 89.1(7) . . . . ?
C50 N3 C53 C58 -85.6(7) . . . . ?
C50 N4 C49 C42 -120.4(6) . . . . ?
C50 N4 C52 C51 0.7(7) . . . . ?
C50 N4 C52 C87 -177.6(6) . . . . ?
C51 N3 C50 Au2 -178.6(4) . . . . ?
C51 N3 C50 N4 0.0(7) . . . . ?
C51 N3 C53 C54 -84.1(7) . . . . ?
C51 N3 C53 C58 101.2(7) . . . . ?
C52 N4 C49 C42 64.6(8) . . . . ?
C52 N4 C50 Au2 178.1(4) . . . . ?
C52 N4 C50 N3 -0.4(7) . . . . ?
C53 N3 C50 Au2 7.3(8) . . . . ?
C53 N3 C50 N4 -174.1(5) . . . . ?
C53 N3 C51 C52 174.3(6) . . . . ?
C53 N3 C51 C86 -7.8(9) . . . . ?
C53 C54 C55 C56 -0.4(9) . . . . ?
C53 C54 C59 C60 91.7(7) . . . . ?
C53 C54 C59 C66 -137.9(6) . . . . ?
C53 C58 C73 C74 150.7(6) . . . . ?
C53 C58 C73 C80 -79.7(7) . . . . ?
C54 C53 C58 C57 4.4(9) . . . . ?
C54 C53 C58 C73 -175.6(6) . . . . ?
C54 C55 C56 O2 -177.9(6) . . . . ?
C54 C55 C56 C57 2.0(9) . . . . ?
C54 C59 C60 C61 -132.6(6) . . . . ?
C54 C59 C60 C65 45.6(8) . . . . ?
C54 C59 C66 C67 -105.8(7) . . . . ?
C54 C59 C66 C71 75.5(7) . . . . ?
C55 C54 C59 C60 -89.2(7) . . . . ?
C55 C54 C59 C66 41.3(7) . . . . ?
C55 C56 C57 C58 -0.5(10) . . . . ?
C56 C57 C58 C53 -2.7(9) . . . . ?
C56 C57 C58 C73 177.4(6) . . . . ?
C57 C58 C73 C74 -29.3(9) . . . . ?
C57 C58 C73 C80 100.2(7) . . . . ?
C58 C53 C54 C55 -2.9(9) . . . . ?
C58 C53 C54 C59 176.2(5) . . . . ?
C58 C73 C74 C75 -73.0(8) . . . . ?
C58 C73 C74 C79 103.8(8) . . . . ?
C58 C73 C80 C81 -45.5(8) . . . . ?
C58 C73 C80 C85 131.7(7) . . . . ?
C59 C54 C55 C56 -179.5(5) . . . . ?
C59 C60 C61 C62 177.6(6) . . . . ?
C59 C60 C65 C64 -178.3(6) . . . . ?
C59 C66 C67 C68 -177.1(6) . . . . ?
C59 C66 C71 C70 177.7(7) . . . . ?
C60 C59 C66 C67 23.8(8) . . . . ?
C60 C59 C66 C71 -154.9(6) . . . . ?
C60 C61 C62 C63 0.4(10) . . . . ?
C61 C60 C65 C64 -0.1(10) . . . . ?
C61 C62 C63 C64 0.6(10) . . . . ?
C62 C63 C64 C65 -1.4(11) . . . . ?
C63 C64 C65 C60 1.2(11) . . . . ?
C65 C60 C61 C62 -0.7(9) . . . . ?
C66 C59 C60 C61 98.5(7) . . . . ?
C66 C59 C60 C65 -83.3(7) . . . . ?
C66 C67 C68 C69 0.8(10) . . . . ?
C67 C66 C71 C70 -1.1(10) . . . . ?
C67 C68 C69 C70 -3.6(12) . . . . ?
C68 C69 C70 C71 4.1(13) . . . . ?
C69 C70 C71 C66 -1.8(12) . . . . ?
C71 C66 C67 C68 1.6(9) . . . . ?
C72 O2 C56 C55 -5.2(9) . . . . ?
C72 O2 C56 C57 174.9(6) . . . . ?
C73 C74 C75 C76 175.4(7) . . . . ?
C73 C74 C79 C78 -175.5(7) . . . . ?
C73 C80 C81 C82 176.1(7) . . . . ?
C73 C80 C85 C84 -176.0(8) . . . . ?
C74 C73 C80 C81 81.9(8) . . . . ?
C74 C73 C80 C85 -100.9(8) . . . . ?
C74 C75 C76 C77 0.7(13) . . . . ?
C75 C74 C79 C78 1.3(11) . . . . ?
C75 C76 C77 C78 0.6(13) . . . . ?
C76 C77 C78 C79 -0.9(13) . . . . ?
C77 C78 C79 C74 0.0(12) . . . . ?
C79 C74 C75 C76 -1.6(11) . . . . ?
C80 C73 C74 C75 160.0(6) . . . . ?
C80 C73 C74 C79 -23.1(10) . . . . ?
C80 C81 C82 C83 0.8(12) . . . . ?
C81 C80 C85 C84 1.4(12) . . . . ?
C81 C82 C83 C84 -0.6(13) . . . . ?
C82 C83 C84 C85 0.9(14) . . . . ?
C83 C84 C85 C80 -1.3(14) . . . . ?
C85 C80 C81 C82 -1.1(11) . . . . ?
C86 C51 C52 N4 -178.3(6) . . . . ?
C86 C51 C52 C87 -0.2(12) . . . . ?

_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2513327'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_4b                  
;
PROBLEM: Check Calcd Resid. Dens.  2.03Ang From C1              4.87 eA-3
RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4b_2                
;
PROBLEM: Check Calcd Resid. Dens.  1.88Ang From Au1             3.55 eA-3
RESPONSE: RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4b_3                
;
PROBLEM: Check Calcd Resid. Dens.  1.66Ang From Au2             3.34 eA-3
RESPONSE: Residual density from heavy atom. The residual density  peak could not be modelled as any other atom.
;
_vrf_PLAT971_4b_4                
;
PROBLEM: Check Calcd Resid. Dens.  1.00Ang From Br2             2.35 eA-3
RESPONSE: Residual density from heavy atom. The residual density peak could not be modelled as any other atom.
;
# Added during the CSD deposition process: Wednesday 11 February 2026 12:55 PM
# end Validation Reply Form

_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H74 Au2 Br2 N4 O2, 5(C H2 Cl2)'
_chemical_formula_sum            'C84 H74 Au2 Br2 N4 O2'
_chemical_formula_weight         1725.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N4 Br2 Au2'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.13870(10)
_cell_length_b                   30.3181(2)
_cell_length_c                   30.95670(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18901.14(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    72385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6550
_cell_measurement_theta_min      2.8280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0808
3 -4 19 0.1310
-13 1 0 0.1127
8 -2 -16 0.0881
-4 -17 7 0.1348
2 -19 -3 0.0917
-5 11 14 0.1266
11 7 9 0.1193
-6 -2 -17 0.1133
3 19 -1 0.1286
-2 19 5 0.1172
4 -10 -16 0.0918

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.221
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
0.0012 0.9994 -1.9997 0.0659 -0.0328 -0.0841
2.7730 -3.8052 19.2462 -0.3161 0.1860 0.9303
-13.0630 0.6598 -0.0085 -0.1057 0.8874 -0.4488
7.5365 -2.2795 -16.2516 0.0991 -0.8783 -0.4678
-4.2589 -17.2796 7.0550 -0.9601 0.2646 0.0909
2.4760 -19.1564 -2.6021 -0.9031 -0.4147 -0.1114
-5.4794 10.9861 14.3881 0.3699 0.7870 0.4937
10.6300 7.4366 8.9025 0.4093 -0.4521 0.7925
-6.3973 -2.0432 -17.3989 -0.0276 0.0392 -0.9988
3.4556 18.9707 -0.7649 0.9842 -0.0591 0.1666
-1.6420 18.9508 4.8074 0.8838 0.4035 0.2368
3.8914 -10.3174 -16.0335 -0.3402 -0.7084 -0.6184

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            158351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  93.00   0.50    0.20    --   54.00  59.00 161.87   52
  2  ω     93.00 118.00   0.50    0.20    --   79.00  52.00 139.09   50
  3  ω     95.00 120.00   0.50    0.20    --   79.00  41.00 -31.11   50
  4  ω     96.00 121.00   0.50    0.20    --   79.00  39.00  36.68   50
  5  ω     96.00 121.00   0.50    0.20    --   79.00  40.00 -64.96   50
  6  ω     95.00 120.00   0.50    0.20    --   79.00  38.00-118.62   50
  7  ω     95.00 121.00   0.50    0.20    --   79.00  46.00-111.86   52
  8  ω     87.00 112.00   0.50    0.20    --   79.00  24.00-129.46   50
  9  ω     70.00  95.00   0.50    0.20    --   58.00  63.00-135.26   50
 10  ω     63.00 109.00   0.50    0.20    --   77.85   0.00-150.00   92
 11  ω     94.00 123.00   0.50    0.20    --   79.00  37.00  29.97   58
 12  ω     97.00 123.00   0.50    0.20    --   79.00  37.00 167.83   52
 13  ω     81.00 119.00   0.50    0.20    --   79.00  25.00 153.33   76
 14  ω     39.00  64.00   0.50    0.20    --   78.00 -57.00 127.77   50
 15  ω     47.00 103.00   0.50    0.20    --   65.97-149.00 -12.00  112
 16  ω     69.00  95.00   0.50    0.20    --   77.85-149.00 -12.00   52
 17  ω     48.00  98.00   0.50    0.20    --   77.85-126.00  90.00  100
 18  ω     33.00  59.00   0.50    0.20    --   65.97-124.00 152.00   52
 19  ω     48.00  74.00   0.50    0.20    --   74.85-124.00 152.00   52
 20  ω     39.00  94.00   0.50    0.20    --   77.85-124.00 152.00  110
 21  ω     48.00 103.00   0.50    0.20    --   77.85-126.00 120.00  110
 22  ω     80.00 114.00   0.50    0.20    --   77.85 149.00  34.00   68
 23  ω    -95.00 -70.00   0.50    0.20    --  -58.00 -61.00-125.06   50
 24  ω   -104.00 -79.00   0.50    0.20    --  -66.00 -61.00-133.95   50
 25  ω   -111.00 -85.00   0.50    0.20    --  -70.00 -52.00-171.01   52
 26  ω   -117.00 -92.00   0.50    0.20    --  -74.00 -42.00-178.65   50
 27  ω    -73.00 -46.00   0.50    0.20    --  -75.50  90.00  45.67   54
 28  ω    -78.00 -53.00   0.50    0.20    --  -75.50 107.00  65.64   50
 29  ω    -94.00 -50.00   0.50    0.20    --  -70.31 149.00  34.00   88
 30  ω    -83.00 -58.00   0.50    0.20    --  -67.03 124.00-129.00   50
 31  ω    -76.00 -46.00   0.50    0.20    --  -75.50  90.00-133.85   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106049000
_diffrn_orient_matrix_UB_12      0.0496221000
_diffrn_orient_matrix_UB_13      -0.0081418000
_diffrn_orient_matrix_UB_21      -0.0674359000
_diffrn_orient_matrix_UB_22      0.0100281000
_diffrn_orient_matrix_UB_23      0.0213621000
_diffrn_orient_matrix_UB_31      0.0345445000
_diffrn_orient_matrix_UB_32      0.0042741000
_diffrn_orient_matrix_UB_33      0.0442055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17929
_reflns_number_total             19273
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.257
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+123.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C26B-C25
 1.39 with sigma of 0.02
 C26B-C27B
 1.42 with sigma of 0.02
4. Rigid bond restraints
 C25, C30, H30, C29, H29, C28A, H28A, C26A, H26A, C27A, H27A, C26B, C27B, H27B,
  C28B, H28B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C25 \\sim C30 \\sim H30 \\sim C29 \\sim H29 \\sim C28A \\sim H28A \\sim C26A
\\sim H26A \\sim C27A \\sim H27A \\sim C26B \\sim C27B \\sim H27B \\sim C28B
\\sim H28B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26B) \\sim Ueq,
Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C25, C30, H30, C29, H29, C28A, H28A, C26A, H26A, C27A, H27A, C26B, C27B, H27B,
  C28B, H28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C28A(0.75) H28A(0.75) C26A(0.75) H26A(0.75) C27A(0.75) H27A(0.75)
 C26B(0.25) H26B(0.25) C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25)
8.a Ternary CH refined with riding coordinates:
 C10(H10), C58(H58), C24(H24), C72(H72)
8.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C39(H39A,H39B)
8.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C56(H56), C6(H6), C36(H36), C32(H32), C41(H41), C8(H8), C18(H18),
 C19(H19), C60(H60), C33(H33), C78(H78), C44(H44), C16(H16), C12(H12), C64(H64),
  C70(H70), C35(H35), C21(H21), C22(H22), C75(H75), C42(H42), C34(H34),
 C20(H20), C63(H63), C66(H66), C74(H74), C62(H62), C61(H61), C69(H69), C77(H77),
  C15(H15), C68(H68), C67(H67), C13(H13), C43(H43), C30(H30), C76(H76),
 C29(H29), C80(H80), C14(H14), C84(H84), C28A(H28A), C26A(H26A), C81(H81),
 C27A(H27A), C83(H83), C82(H82), C26B(H26B), C27B(H27B), C28B(H28B)
8.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C38(H38A,H38B,H38C), C23(H23A,H23B,
 H23C), C50(H50A,H50B,H50C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47886(2) 0.54755(2) 0.38389(2) 0.02665(7) Uani 1 1 d . . . . .
Au2 Au 0.83270(2) 0.59652(2) 0.44636(2) 0.03199(7) Uani 1 1 d . . . . .
Br1 Br 0.52190(3) 0.50551(2) 0.32440(2) 0.04229(15) Uani 1 1 d . . . . .
Br2 Br 0.89057(4) 0.59448(4) 0.51388(2) 0.0676(3) Uani 1 1 d . . . . .
O1 O 0.1502(2) 0.51670(15) 0.36574(13) 0.0396(9) Uani 1 1 d . . . . .
O2 O 1.07708(19) 0.60396(13) 0.30047(14) 0.0361(9) Uani 1 1 d . . . . .
N3 N 0.7189(2) 0.60327(15) 0.38409(14) 0.0288(9) Uani 1 1 d . . . . .
N1 N 0.3754(2) 0.58398(14) 0.44399(13) 0.0238(8) Uani 1 1 d . . . . .
N4 N 0.8119(2) 0.60627(14) 0.35080(13) 0.0241(8) Uani 1 1 d . . . . .
N2 N 0.4737(2) 0.59850(14) 0.46744(14) 0.0259(9) Uani 1 1 d . . . . .
C1 C 0.4426(2) 0.57968(17) 0.43489(16) 0.0258(10) Uani 1 1 d . . . . .
C47 C 0.7838(2) 0.60107(17) 0.39098(15) 0.0248(10) Uani 1 1 d . . . . .
C10 C 0.3498(2) 0.49160(17) 0.45626(16) 0.0250(10) Uani 1 1 d . . . . .
H10 H 0.3966 0.5016 0.4517 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3020(3) 0.6148(2) 0.50298(19) 0.0346(12) Uani 1 1 d . . . . .
H37A H 0.2795 0.5868 0.5089 0.052 Uiso 1 1 calc R U . . .
H37B H 0.2752 0.6324 0.4830 0.052 Uiso 1 1 calc R U . . .
H37C H 0.3080 0.6311 0.5300 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3065(3) 0.52043(17) 0.42690(16) 0.0264(10) Uani 1 1 d . . . . .
C53 C 0.9099(3) 0.56386(17) 0.33076(16) 0.0255(10) Uani 1 1 d . . . . .
C40 C 0.5725(3) 0.64409(17) 0.44900(16) 0.0280(10) Uani 1 1 d . . . . .
C17 C 0.3480(3) 0.44332(18) 0.44333(17) 0.0308(11) Uani 1 1 d . . . . .
C51 C 0.7775(3) 0.61827(19) 0.27262(16) 0.0320(11) Uani 1 1 d . . . . .
H51A H 0.8166 0.6373 0.2695 0.048 Uiso 1 1 calc R U . . .
H51B H 0.7394 0.6322 0.2585 0.048 Uiso 1 1 calc R U . . .
H51C H 0.7863 0.5896 0.2591 0.048 Uiso 1 1 calc R U . . .
C49 C 0.7625(3) 0.61174(18) 0.31987(17) 0.0292(11) Uani 1 1 d . . . . .
C65 C 0.9114(3) 0.48306(18) 0.35214(18) 0.0327(11) Uani 1 1 d . . . . .
C54 C 0.9768(2) 0.56292(18) 0.31787(17) 0.0271(10) Uani 1 1 d . . . . .
H54 H 0.9971 0.5356 0.3106 0.033 Uiso 1 1 calc R U . . .
C52 C 0.8820(2) 0.60478(17) 0.34181(16) 0.0266(10) Uani 1 1 d . . . . .
C31 C 0.3665(3) 0.64113(17) 0.35734(16) 0.0287(11) Uani 1 1 d . . . . .
C4 C 0.3216(3) 0.56426(17) 0.42064(15) 0.0253(10) Uani 1 1 d . . . . .
C56 C 0.9855(3) 0.64111(19) 0.32972(19) 0.0334(12) Uani 1 1 d . . . . .
H56 H 1.0117 0.6672 0.3303 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8703(3) 0.52084(17) 0.33390(16) 0.0259(10) Uani 1 1 d . . . . .
H58 H 0.8346 0.5265 0.3556 0.031 Uiso 1 1 calc R U . . .
C59 C 0.8349(3) 0.51034(17) 0.29217(17) 0.0282(11) Uani 1 1 d . . . . .
C46 C 0.6684(3) 0.59949(19) 0.41761(19) 0.0327(12) Uani 1 1 d . . . . .
H46A H 0.6895 0.5889 0.4446 0.039 Uiso 1 1 calc R U . . .
H46B H 0.6351 0.5773 0.4086 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5463(3) 0.60250(18) 0.46949(19) 0.0329(12) Uani 1 1 d . . . . .
H39A H 0.5665 0.5767 0.4548 0.039 Uiso 1 1 calc R U . . .
H39B H 0.5603 0.6017 0.5001 0.039 Uiso 1 1 calc R U . . .
C55 C 1.0134(3) 0.60177(19) 0.31574(18) 0.0297(11) Uani 1 1 d . . . . .
C6 C 0.2489(3) 0.50338(18) 0.40798(16) 0.0292(11) Uani 1 1 d . . . . .
H6 H 0.2377 0.4732 0.4118 0.035 Uiso 1 1 calc R U . . .
C57 C 0.9193(3) 0.64276(18) 0.34294(17) 0.0317(11) Uani 1 1 d . . . . .
C11 C 0.3339(3) 0.50031(18) 0.50348(17) 0.0316(11) Uani 1 1 d . . . . .
C45 C 0.6335(3) 0.64297(18) 0.42654(18) 0.0313(11) Uani 1 1 d . . . . .
C2 C 0.3680(3) 0.60581(17) 0.48326(16) 0.0281(11) Uani 1 1 d . . . . .
C24 C 0.3045(3) 0.63949(18) 0.38595(18) 0.0357(13) Uani 1 1 d . . . . .
H24 H 0.3180 0.6518 0.4146 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4145(3) 0.67259(19) 0.36530(19) 0.0359(12) Uani 1 1 d . . . . .
H36 H 0.4099 0.6916 0.3895 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2830(3) 0.59249(18) 0.39430(17) 0.0311(11) Uani 1 1 d . . . . .
C48 C 0.7039(3) 0.60981(18) 0.34023(16) 0.0292(11) Uani 1 1 d . . . . .
C32 C 0.3739(3) 0.61355(18) 0.32214(16) 0.0284(10) Uani 1 1 d . . . . .
H32 H 0.3417 0.5914 0.3166 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5410(3) 0.6844(2) 0.45463(19) 0.0372(13) Uani 1 1 d . . . . .
H41 H 0.4998 0.6852 0.4696 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2259(3) 0.5743(2) 0.37596(17) 0.0357(12) Uani 1 1 d . . . . .
H8 H 0.1984 0.5919 0.3579 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4290(3) 0.61483(17) 0.49848(16) 0.0280(10) Uani 1 1 d . . . . .
C18 C 0.3055(3) 0.4124(2) 0.46177(19) 0.0360(12) Uani 1 1 d . . . . .
H18 H 0.2751 0.4215 0.4835 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4505(3) 0.6341(2) 0.54082(18) 0.0396(14) Uani 1 1 d . . . . .
H38A H 0.4155 0.6534 0.5520 0.059 Uiso 1 1 calc R U . . .
H38B H 0.4913 0.6512 0.5366 0.059 Uiso 1 1 calc R U . . .
H38C H 0.4589 0.6102 0.5615 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2089(3) 0.5303(2) 0.38391(17) 0.0316(11) Uani 1 1 d . . . . .
C73 C 0.9372(3) 0.7123(2) 0.3860(2) 0.0402(14) Uani 1 1 d . . . . .
C19 C 0.3067(3) 0.3690(2) 0.4492(2) 0.0460(15) Uani 1 1 d . . . . .
H19 H 0.2784 0.3482 0.4629 0.055 Uiso 1 1 calc R U . . .
C72 C 0.8888(3) 0.6866(2) 0.3582(2) 0.0389(13) Uani 1 1 d . . . . .
H72 H 0.8507 0.6786 0.3774 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7659(3) 0.5029(2) 0.2929(2) 0.0417(14) Uani 1 1 d . . . . .
H60 H 0.7424 0.5045 0.3194 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4284(3) 0.61808(19) 0.29466(16) 0.0314(11) Uani 1 1 d . . . . .
H33 H 0.4330 0.5991 0.2704 0.038 Uiso 1 1 calc R U . . .
C78 C 0.9631(3) 0.7527(2) 0.3735(2) 0.0443(15) Uani 1 1 d . . . . .
H78 H 0.9519 0.7650 0.3462 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1300(4) 0.4722(2) 0.3727(2) 0.0498(17) Uani 1 1 d . . . . .
H23A H 0.0883 0.4666 0.3574 0.075 Uiso 1 1 calc R U . . .
H23B H 0.1235 0.4672 0.4037 0.075 Uiso 1 1 calc R U . . .
H23C H 0.1644 0.4522 0.3619 0.075 Uiso 1 1 calc R U . . .
C44 C 0.6603(3) 0.6824(2) 0.4123(2) 0.0449(15) Uani 1 1 d . . . . .
H44 H 0.7018 0.6821 0.3978 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2696(3) 0.50164(19) 0.51872(19) 0.0387(13) Uani 1 1 d . . . . .
H16 H 0.2336 0.4960 0.4997 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3860(4) 0.50980(19) 0.53165(19) 0.0411(14) Uani 1 1 d . . . . .
H12 H 0.4304 0.5092 0.5213 0.049 Uiso 1 1 calc R U . . .
C64 C 0.8663(3) 0.50910(17) 0.25218(19) 0.0363(12) Uani 1 1 d . . . . .
H64 H 0.9126 0.5148 0.2505 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6344(3) 0.6143(2) 0.32397(19) 0.0406(14) Uani 1 1 d . . . . .
H50A H 0.6117 0.5858 0.3261 0.061 Uiso 1 1 calc R U . . .
H50B H 0.6352 0.6240 0.2937 0.061 Uiso 1 1 calc R U . . .
H50C H 0.6106 0.6362 0.3414 0.061 Uiso 1 1 calc R U . . .
C79 C 0.8600(3) 0.7132(2) 0.3219(2) 0.0460(15) Uani 1 1 d . . . . .
C70 C 0.9304(3) 0.4850(2) 0.39523(19) 0.0412(14) Uani 1 1 d . . . . .
H70 H 0.9184 0.5101 0.4119 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4698(3) 0.6768(2) 0.3382(2) 0.0432(14) Uani 1 1 d . . . . .
H35 H 0.5032 0.6981 0.3443 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3907(3) 0.3855(2) 0.3968(2) 0.0477(15) Uani 1 1 d . . . . .
H21 H 0.4191 0.3765 0.3740 0.057 Uiso 1 1 calc R U . . .
C71 C 1.1031(3) 0.5660(2) 0.28012(18) 0.0360(12) Uani 1 1 d . . . . .
H71A H 1.0740 0.5573 0.2562 0.054 Uiso 1 1 calc R U . . .
H71B H 1.1058 0.5418 0.3011 0.054 Uiso 1 1 calc R U . . .
H71C H 1.1476 0.5724 0.2689 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3909(3) 0.4293(2) 0.41063(19) 0.0370(12) Uani 1 1 d . . . . .
H22 H 0.4206 0.4497 0.3977 0.044 Uiso 1 1 calc R U . . .
C75 C 0.9980(4) 0.7186(3) 0.4530(3) 0.0565(19) Uani 1 1 d . . . . .
H75 H 1.0101 0.7064 0.4802 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2485(3) 0.6685(2) 0.3699(2) 0.0472(15) Uani 1 1 d D U . . .
C42 C 0.5674(4) 0.7234(2) 0.4392(2) 0.0480(16) Uani 1 1 d . . . . .
H42 H 0.5442 0.7505 0.4426 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4751(3) 0.6495(2) 0.30245(19) 0.0377(13) Uani 1 1 d . . . . .
H34 H 0.5116 0.6527 0.2833 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3490(4) 0.3552(2) 0.4164(2) 0.0497(16) Uani 1 1 d . . . . .
H20 H 0.3494 0.3252 0.4075 0.060 Uiso 1 1 calc R U . . .
C63 C 0.8317(4) 0.4997(2) 0.2150(2) 0.0533(19) Uani 1 1 d . . . . .
H63 H 0.8544 0.4988 0.1881 0.064 Uiso 1 1 calc R U . . .
C66 C 0.9308(3) 0.4469(2) 0.3284(2) 0.0436(15) Uani 1 1 d . . . . .
H66 H 0.9188 0.4451 0.2988 0.052 Uiso 1 1 calc R U . . .
C74 C 0.9547(4) 0.6958(2) 0.4264(2) 0.0491(16) Uani 1 1 d . . . . .
H74 H 0.9366 0.6685 0.4358 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7650(5) 0.4917(2) 0.2164(2) 0.064(2) Uani 1 1 d . . . . .
H62 H 0.7415 0.4851 0.1906 0.077 Uiso 1 1 calc R U . . .
C61 C 0.7322(4) 0.4932(2) 0.2552(3) 0.058(2) Uani 1 1 d . . . . .
H61 H 0.6858 0.4876 0.2561 0.069 Uiso 1 1 calc R U . . .
C69 C 0.9659(3) 0.4518(3) 0.4142(2) 0.058(2) Uani 1 1 d . . . . .
H69 H 0.9778 0.4538 0.4439 0.069 Uiso 1 1 calc R U . . .
C77 C 1.0058(4) 0.7753(2) 0.4015(3) 0.0539(19) Uani 1 1 d . . . . .
H77 H 1.0230 0.8031 0.3930 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2572(5) 0.5113(2) 0.5623(2) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.2130 0.5113 0.5731 0.068 Uiso 1 1 calc R U . . .
C68 C 0.9848(4) 0.4149(2) 0.3901(3) 0.0528(18) Uani 1 1 d . . . . .
H68 H 1.0090 0.3916 0.4032 0.063 Uiso 1 1 calc R U . . .
C67 C 0.9678(4) 0.4127(2) 0.3472(3) 0.0552(18) Uani 1 1 d . . . . .
H67 H 0.9810 0.3881 0.3303 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3738(6) 0.5202(2) 0.5745(2) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.4095 0.5268 0.5935 0.078 Uiso 1 1 calc R U . . .
C43 C 0.6283(4) 0.7221(2) 0.4187(3) 0.0546(19) Uani 1 1 d . . . . .
H43 H 0.6483 0.7487 0.4089 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2455(4) 0.6841(3) 0.3276(3) 0.0575(17) Uani 1 1 d . U . . .
H30 H 0.2803 0.6772 0.3079 0.069 Uiso 1 1 calc R U . . .
C76 C 1.0235(4) 0.7583(3) 0.4409(3) 0.059(2) Uani 1 1 d . . . . .
H76 H 1.0530 0.7739 0.4594 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1925(4) 0.7095(3) 0.3139(3) 0.0658(19) Uani 1 1 d . U . . .
H29 H 0.1781 0.7140 0.2850 0.079 Uiso 1 1 calc R U . A 2
C80 C 0.8869(4) 0.7148(2) 0.2803(2) 0.0547(18) Uani 1 1 d . . . . .
H80 H 0.9252 0.6977 0.2741 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3091(5) 0.5207(2) 0.5893(2) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.3005 0.5278 0.6187 0.072 Uiso 1 1 calc R U . . .
C84 C 0.8040(5) 0.7383(3) 0.3288(3) 0.077(3) Uani 1 1 d . . . . .
H84 H 0.7834 0.7377 0.3564 0.092 Uiso 1 1 calc R U . . .
C28A C 0.1400(5) 0.7179(3) 0.3374(4) 0.057(2) Uani 0.75 1 d . U P B 1
H28A H 0.1048 0.7358 0.3268 0.069 Uiso 0.75 1 calc R U P B 1
C26A C 0.1911(5) 0.6747(3) 0.3935(4) 0.056(2) Uani 0.75 1 d . U P B 1
H26A H 0.1870 0.6617 0.4213 0.067 Uiso 0.75 1 calc R U P B 1
C81 C 0.8601(6) 0.7404(3) 0.2480(3) 0.085(3) Uani 1 1 d . . . . .
H81 H 0.8798 0.7406 0.2202 0.101 Uiso 1 1 calc R U . . .
C27A C 0.1379(6) 0.7004(4) 0.3767(4) 0.064(3) Uani 0.75 1 d . U P B 1
H27A H 0.0998 0.7051 0.3941 0.076 Uiso 0.75 1 calc R U P B 1
C83 C 0.7766(8) 0.7648(4) 0.2963(5) 0.125(5) Uani 1 1 d . . . . .
H83 H 0.7384 0.7823 0.3019 0.150 Uiso 1 1 calc R U . . .
C82 C 0.8061(8) 0.7650(5) 0.2558(4) 0.125(5) Uani 1 1 d . . . . .
H82 H 0.7879 0.7828 0.2334 0.149 Uiso 1 1 calc R U . . .
C26B C 0.2238(10) 0.6937(7) 0.4073(7) 0.036(4) Uani 0.25 1 d D U P B 2
H26B H 0.2435 0.6903 0.4350 0.043 Uiso 0.25 1 calc R U P B 2
C27B C 0.1696(11) 0.7234(8) 0.4009(10) 0.044(4) Uani 0.25 1 d D U P B 2
H27B H 0.1449 0.7360 0.4240 0.053 Uiso 0.25 1 calc R U P B 2
C28B C 0.1572(15) 0.7315(10) 0.3608(12) 0.052(5) Uani 0.25 1 d . U P B 2
H28B H 0.1235 0.7529 0.3560 0.063 Uiso 0.25 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.4017(6) . ?
Au1 C1 1.993(5) . ?
Au2 Br2 2.3939(7) . ?
Au2 C47 1.982(5) . ?
O1 C7 1.374(6) . ?
O1 C23 1.426(8) . ?
O2 C55 1.369(6) . ?
O2 C71 1.414(7) . ?
N3 C47 1.326(7) . ?
N3 C46 1.458(6) . ?
N3 C48 1.405(7) . ?
N1 C1 1.389(6) . ?
N1 C4 1.434(7) . ?
N1 C2 1.392(6) . ?
N4 C47 1.375(6) . ?
N4 C49 1.390(7) . ?
N4 C52 1.439(6) . ?
N2 C1 1.316(7) . ?
N2 C39 1.470(7) . ?
N2 C3 1.406(6) . ?
C10 H10 1.0000 . ?
C10 C5 1.533(7) . ?
C10 C17 1.518(7) . ?
C10 C11 1.519(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C2 1.487(7) . ?
C5 C4 1.377(7) . ?
C5 C6 1.397(7) . ?
C53 C54 1.406(7) . ?
C53 C52 1.404(7) . ?
C53 C58 1.531(7) . ?
C40 C39 1.507(7) . ?
C40 C45 1.411(7) . ?
C40 C41 1.390(8) . ?
C17 C18 1.391(8) . ?
C17 C22 1.399(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C49 1.506(7) . ?
C49 C48 1.340(7) . ?
C65 C58 1.522(7) . ?
C65 C70 1.389(8) . ?
C65 C66 1.375(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(7) . ?
C52 C57 1.375(7) . ?
C31 C24 1.532(8) . ?
C31 C36 1.380(8) . ?
C31 C32 1.382(7) . ?
C4 C9 1.415(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(8) . ?
C56 C57 1.396(7) . ?
C58 H58 1.0000 . ?
C58 C59 1.510(7) . ?
C59 C60 1.408(8) . ?
C59 C64 1.391(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.368(8) . ?
C57 C72 1.537(8) . ?
C11 C16 1.379(8) . ?
C11 C12 1.395(8) . ?
C45 C44 1.384(8) . ?
C2 C3 1.344(8) . ?
C24 H24 1.0000 . ?
C24 C9 1.512(8) . ?
C24 C25 1.513(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.400(9) . ?
C9 C8 1.396(8) . ?
C48 C50 1.494(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(9) . ?
C3 C38 1.499(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C73 C72 1.518(8) . ?
C73 C78 1.386(9) . ?
C73 C74 1.391(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(10) . ?
C72 H72 1.0000 . ?
C72 C79 1.501(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.400(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.380(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.376(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 C80 1.397(10) . ?
C79 C84 1.378(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.369(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(9) . ?
C21 C20 1.384(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C22 H22 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.386(10) . ?
C75 C76 1.360(12) . ?
C25 C30 1.393(10) . ?
C25 C26A 1.382(11) . ?
C25 C26B 1.475(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(10) . ?
C34 H34 0.9500 . ?
C20 H20 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.366(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.404(9) . ?
C74 H74 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.371(12) . ?
C61 H61 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.398(12) . ?
C77 H77 0.9500 . ?
C77 C76 1.372(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.367(12) . ?
C68 H68 0.9500 . ?
C68 C67 1.372(11) . ?
C67 H67 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(13) . ?
C43 H43 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(10) . ?
C76 H76 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28A 1.308(13) . ?
C29 C28B 1.75(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.375(11) . ?
C14 H14 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.399(15) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.328(16) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.422(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.341(16) . ?
C27A H27A 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.39(2) . ?
C82 H82 0.9500 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.431(17) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.29(4) . ?
C28B H28B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 177.18(14) . . ?
C47 Au2 Br2 177.38(15) . . ?
C7 O1 C23 117.8(5) . . ?
C55 O2 C71 117.5(4) . . ?
C47 N3 C46 124.7(5) . . ?
C47 N3 C48 112.0(4) . . ?
C48 N3 C46 123.3(5) . . ?
C1 N1 C4 126.6(4) . . ?
C1 N1 C2 109.1(4) . . ?
C2 N1 C4 123.9(4) . . ?
C47 N4 C49 110.0(4) . . ?
C47 N4 C52 125.1(4) . . ?
C49 N4 C52 124.9(4) . . ?
C1 N2 C39 122.8(4) . . ?
C1 N2 C3 111.9(4) . . ?
C3 N2 C39 125.3(4) . . ?
N1 C1 Au1 124.3(4) . . ?
N2 C1 Au1 130.2(4) . . ?
N2 C1 N1 105.5(4) . . ?
N3 C47 Au2 129.2(4) . . ?
N3 C47 N4 104.7(4) . . ?
N4 C47 Au2 125.9(4) . . ?
C5 C10 H10 106.2 . . ?
C17 C10 H10 106.2 . . ?
C17 C10 C5 112.3(4) . . ?
C17 C10 C11 114.6(4) . . ?
C11 C10 H10 106.2 . . ?
C11 C10 C5 110.6(4) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
C4 C5 C10 120.5(5) . . ?
C4 C5 C6 118.8(5) . . ?
C6 C5 C10 120.6(5) . . ?
C54 C53 C58 119.9(5) . . ?
C52 C53 C54 118.1(5) . . ?
C52 C53 C58 121.9(4) . . ?
C45 C40 C39 119.5(5) . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 C45 118.7(5) . . ?
C18 C17 C10 123.8(5) . . ?
C18 C17 C22 118.2(5) . . ?
C22 C17 C10 118.0(5) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
N4 C49 C51 122.8(5) . . ?
C48 C49 N4 107.5(5) . . ?
C48 C49 C51 129.7(5) . . ?
C70 C65 C58 118.3(5) . . ?
C66 C65 C58 123.7(5) . . ?
C66 C65 C70 118.0(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C52 N4 117.9(4) . . ?
C57 C52 N4 120.3(5) . . ?
C57 C52 C53 121.8(5) . . ?
C36 C31 C24 119.4(5) . . ?
C36 C31 C32 118.9(5) . . ?
C32 C31 C24 121.6(5) . . ?
C5 C4 N1 119.9(5) . . ?
C5 C4 C9 122.9(5) . . ?
C9 C4 N1 117.0(5) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(5) . . ?
C57 C56 H56 119.7 . . ?
C53 C58 H58 105.7 . . ?
C65 C58 C53 112.4(4) . . ?
C65 C58 H58 105.7 . . ?
C59 C58 C53 111.8(4) . . ?
C59 C58 C65 114.6(4) . . ?
C59 C58 H58 105.7 . . ?
C60 C59 C58 119.2(5) . . ?
C64 C59 C58 123.5(5) . . ?
C64 C59 C60 117.3(5) . . ?
N3 C46 H46A 109.1 . . ?
N3 C46 H46B 109.1 . . ?
N3 C46 C45 112.6(4) . . ?
H46A C46 H46B 107.8 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
N2 C39 C40 113.6(5) . . ?
N2 C39 H39A 108.9 . . ?
N2 C39 H39B 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O2 C55 C54 123.6(5) . . ?
O2 C55 C56 116.4(5) . . ?
C54 C55 C56 120.0(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C52 C57 C56 119.0(5) . . ?
C52 C57 C72 120.9(5) . . ?
C56 C57 C72 120.1(5) . . ?
C16 C11 C10 122.1(5) . . ?
C16 C11 C12 119.1(6) . . ?
C12 C11 C10 118.6(5) . . ?
C40 C45 C46 120.9(5) . . ?
C44 C45 C40 118.4(5) . . ?
C44 C45 C46 120.7(5) . . ?
N1 C2 C37 122.8(5) . . ?
C3 C2 N1 107.7(4) . . ?
C3 C2 C37 129.4(5) . . ?
C31 C24 H24 106.2 . . ?
C9 C24 C31 111.3(4) . . ?
C9 C24 H24 106.2 . . ?
C25 C24 C31 113.5(5) . . ?
C25 C24 H24 106.2 . . ?
C25 C24 C9 112.9(5) . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C4 C9 C24 120.7(5) . . ?
C8 C9 C4 116.6(5) . . ?
C8 C9 C24 122.6(5) . . ?
N3 C48 C50 122.7(5) . . ?
C49 C48 N3 105.7(5) . . ?
C49 C48 C50 131.6(5) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.2(6) . . ?
C42 C41 H41 118.9 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
N2 C3 C38 123.4(5) . . ?
C2 C3 N2 105.9(4) . . ?
C2 C3 C38 130.5(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C7 C8 115.2(5) . . ?
C6 C7 O1 123.5(5) . . ?
C6 C7 C8 121.4(5) . . ?
C78 C73 C72 122.5(6) . . ?
C78 C73 C74 118.3(6) . . ?
C74 C73 C72 119.2(6) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C57 C72 H72 106.2 . . ?
C73 C72 C57 111.2(5) . . ?
C73 C72 H72 106.2 . . ?
C79 C72 C57 112.9(5) . . ?
C79 C72 C73 113.4(5) . . ?
C79 C72 H72 106.2 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(7) . . ?
C61 C60 H60 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C73 C78 H78 120.4 . . ?
C73 C78 C77 119.3(7) . . ?
C77 C78 H78 120.4 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.1(7) . . ?
C15 C16 H16 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C59 C64 H64 119.3 . . ?
C63 C64 C59 121.4(6) . . ?
C63 C64 H64 119.3 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C80 C79 C72 124.0(6) . . ?
C84 C79 C72 119.8(7) . . ?
C84 C79 C80 116.2(7) . . ?
C65 C70 H70 119.2 . . ?
C69 C70 C65 121.6(7) . . ?
C69 C70 H70 119.2 . . ?
C36 C35 H35 120.5 . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 H35 120.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(6) . . ?
O2 C71 H71A 109.5 . . ?
O2 C71 H71B 109.5 . . ?
O2 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C76 C75 C74 120.9(8) . . ?
C30 C25 C24 122.6(6) . . ?
C30 C25 C26B 123.2(10) . . ?
C26A C25 C24 121.9(7) . . ?
C26A C25 C30 114.5(7) . . ?
C26B C25 C24 107.0(9) . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.4(6) . . ?
C43 C42 H42 120.8 . . ?
C33 C34 C35 120.4(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C64 C63 H63 119.8 . . ?
C62 C63 C64 120.5(7) . . ?
C62 C63 H63 119.8 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.1(6) . . ?
C67 C66 H66 119.4 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(7) . . ?
C75 C74 H74 119.5 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(6) . . ?
C61 C62 H62 120.1 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(7) . . ?
C62 C61 H61 119.7 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.1(7) . . ?
C68 C69 H69 120.0 . . ?
C78 C77 H77 119.1 . . ?
C76 C77 C78 121.8(7) . . ?
C76 C77 H77 119.1 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(7) . . ?
C14 C15 H15 120.2 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.2(6) . . ?
C67 C68 H68 120.4 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.9(7) . . ?
C68 C67 H67 120.1 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 H13 120.4 . . ?
C44 C43 C42 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C75 C76 C77 118.6(7) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C30 C29 H29 127.1 . . ?
C30 C29 C28B 105.8(12) . . ?
C28A C29 C30 124.3(9) . . ?
C28B C29 H29 127.1 . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.5(8) . . ?
C81 C80 H80 118.8 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C79 C84 H84 119.1 . . ?
C79 C84 C83 121.8(11) . . ?
C83 C84 H84 119.1 . . ?
C29 C28A H28A 121.4 . . ?
C29 C28A C27A 117.2(9) . . ?
C27A C28A H28A 121.4 . . ?
C25 C26A H26A 119.6 . . ?
C25 C26A C27A 120.7(9) . . ?
C27A C26A H26A 119.6 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(10) . . ?
C82 C81 H81 119.9 . . ?
C28A C27A C26A 122.1(10) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C84 C83 H83 120.5 . . ?
C84 C83 C82 119.0(11) . . ?
C82 C83 H83 120.5 . . ?
C81 C82 C83 120.3(10) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C25 C26B H26B 120.8 . . ?
C27B C26B C25 118.3(19) . . ?
C27B C26B H26B 120.8 . . ?
C26B C27B H27B 123.1 . . ?
C28B C27B C26B 114(3) . . ?
C28B C27B H27B 123.1 . . ?
C29 C28B H28B 114.8 . . ?
C27B C28B C29 130(2) . . ?
C27B C28B H28B 114.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C46 C45 C40 163.2(5) . . . . ?
N3 C46 C45 C44 -15.9(8) . . . . ?
N1 C4 C9 C24 9.3(7) . . . . ?
N1 C4 C9 C8 -172.3(4) . . . . ?
N1 C2 C3 N2 0.7(6) . . . . ?
N1 C2 C3 C38 -173.9(6) . . . . ?
N4 C49 C48 N3 0.3(6) . . . . ?
N4 C49 C48 C50 178.7(6) . . . . ?
N4 C52 C57 C56 -173.4(5) . . . . ?
N4 C52 C57 C72 6.2(8) . . . . ?
C1 N1 C4 C5 78.1(6) . . . . ?
C1 N1 C4 C9 -106.7(6) . . . . ?
C1 N1 C2 C37 -178.4(5) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C1 N2 C39 C40 89.3(6) . . . . ?
C1 N2 C3 C2 -0.9(6) . . . . ?
C1 N2 C3 C38 174.1(5) . . . . ?
C47 N3 C46 C45 109.4(6) . . . . ?
C47 N3 C48 C49 -0.2(6) . . . . ?
C47 N3 C48 C50 -178.8(5) . . . . ?
C47 N4 C49 C51 179.9(5) . . . . ?
C47 N4 C49 C48 -0.3(6) . . . . ?
C47 N4 C52 C53 91.2(6) . . . . ?
C47 N4 C52 C57 -90.6(7) . . . . ?
C10 C5 C4 N1 -4.4(7) . . . . ?
C10 C5 C4 C9 -179.3(4) . . . . ?
C10 C5 C6 C7 176.3(5) . . . . ?
C10 C17 C18 C19 -179.1(5) . . . . ?
C10 C17 C22 C21 -178.8(5) . . . . ?
C10 C11 C16 C15 -177.8(5) . . . . ?
C10 C11 C12 C13 176.7(5) . . . . ?
C37 C2 C3 N2 178.7(5) . . . . ?
C37 C2 C3 C38 4.2(10) . . . . ?
C5 C10 C17 C18 -94.9(6) . . . . ?
C5 C10 C17 C22 84.3(6) . . . . ?
C5 C10 C11 C16 47.5(7) . . . . ?
C5 C10 C11 C12 -128.6(5) . . . . ?
C5 C4 C9 C24 -175.6(5) . . . . ?
C5 C4 C9 C8 2.8(7) . . . . ?
C5 C6 C7 O1 -177.2(5) . . . . ?
C5 C6 C7 C8 3.2(8) . . . . ?
C53 C54 C55 O2 -175.0(5) . . . . ?
C53 C54 C55 C56 5.3(8) . . . . ?
C53 C52 C57 C56 4.7(8) . . . . ?
C53 C52 C57 C72 -175.7(5) . . . . ?
C53 C58 C59 C60 -125.5(5) . . . . ?
C53 C58 C59 C64 52.2(7) . . . . ?
C40 C45 C44 C43 -1.6(10) . . . . ?
C40 C41 C42 C43 -2.1(11) . . . . ?
C17 C10 C5 C4 -152.3(5) . . . . ?
C17 C10 C5 C6 31.2(6) . . . . ?
C17 C10 C11 C16 -80.6(7) . . . . ?
C17 C10 C11 C12 103.2(6) . . . . ?
C17 C18 C19 C20 -2.3(10) . . . . ?
C51 C49 C48 N3 -180.0(5) . . . . ?
C51 C49 C48 C50 -1.6(11) . . . . ?
C49 N4 C47 Au2 -175.3(4) . . . . ?
C49 N4 C47 N3 0.2(6) . . . . ?
C49 N4 C52 C53 -86.6(6) . . . . ?
C49 N4 C52 C57 91.6(6) . . . . ?
C65 C58 C59 C60 105.1(6) . . . . ?
C65 C58 C59 C64 -77.3(6) . . . . ?
C65 C70 C69 C68 0.8(11) . . . . ?
C65 C66 C67 C68 0.5(11) . . . . ?
C54 C53 C52 N4 173.9(4) . . . . ?
C54 C53 C52 C57 -4.2(8) . . . . ?
C54 C53 C58 C65 39.0(6) . . . . ?
C54 C53 C58 C59 -91.5(6) . . . . ?
C52 N4 C47 Au2 6.7(7) . . . . ?
C52 N4 C47 N3 -177.9(5) . . . . ?
C52 N4 C49 C51 -2.0(8) . . . . ?
C52 N4 C49 C48 177.8(5) . . . . ?
C52 C53 C54 C55 -0.8(8) . . . . ?
C52 C53 C58 C65 -138.8(5) . . . . ?
C52 C53 C58 C59 90.7(6) . . . . ?
C52 C57 C72 C73 139.7(6) . . . . ?
C52 C57 C72 C79 -91.5(7) . . . . ?
C31 C24 C9 C4 69.5(6) . . . . ?
C31 C24 C9 C8 -108.8(6) . . . . ?
C31 C24 C25 C30 18.4(9) . . . . ?
C31 C24 C25 C26A -173.5(8) . . . . ?
C31 C24 C25 C26B -132.8(11) . . . . ?
C31 C36 C35 C34 1.5(9) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C4 N1 C1 Au1 4.3(7) . . . . ?
C4 N1 C1 N2 -172.3(4) . . . . ?
C4 N1 C2 C37 -6.2(8) . . . . ?
C4 N1 C2 C3 172.0(5) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C4 C9 C8 C7 0.2(8) . . . . ?
C56 C57 C72 C73 -40.7(8) . . . . ?
C56 C57 C72 C79 88.1(7) . . . . ?
C58 C53 C54 C55 -178.8(5) . . . . ?
C58 C53 C52 N4 -8.2(7) . . . . ?
C58 C53 C52 C57 173.7(5) . . . . ?
C58 C65 C70 C69 178.3(6) . . . . ?
C58 C65 C66 C67 -178.9(6) . . . . ?
C58 C59 C60 C61 179.9(5) . . . . ?
C58 C59 C64 C63 -179.4(6) . . . . ?
C59 C60 C61 C62 -1.4(10) . . . . ?
C59 C64 C63 C62 0.5(10) . . . . ?
C46 N3 C47 Au2 -4.7(8) . . . . ?
C46 N3 C47 N4 -179.9(5) . . . . ?
C46 N3 C48 C49 179.8(5) . . . . ?
C46 N3 C48 C50 1.2(8) . . . . ?
C46 C45 C44 C43 177.6(7) . . . . ?
C39 N2 C1 Au1 6.1(7) . . . . ?
C39 N2 C1 N1 -177.6(4) . . . . ?
C39 N2 C3 C2 177.4(5) . . . . ?
C39 N2 C3 C38 -7.5(8) . . . . ?
C39 C40 C45 C46 8.2(8) . . . . ?
C39 C40 C45 C44 -172.7(6) . . . . ?
C39 C40 C41 C42 174.4(6) . . . . ?
C55 C56 C57 C52 -0.1(9) . . . . ?
C55 C56 C57 C72 -179.7(5) . . . . ?
C6 C5 C4 N1 172.1(4) . . . . ?
C6 C5 C4 C9 -2.8(7) . . . . ?
C57 C56 C55 O2 175.4(5) . . . . ?
C57 C56 C55 C54 -4.8(9) . . . . ?
C57 C72 C79 C80 -35.2(9) . . . . ?
C57 C72 C79 C84 145.5(7) . . . . ?
C11 C10 C5 C4 78.3(6) . . . . ?
C11 C10 C5 C6 -98.1(6) . . . . ?
C11 C10 C17 C18 32.4(7) . . . . ?
C11 C10 C17 C22 -148.5(5) . . . . ?
C11 C16 C15 C14 2.0(10) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C45 C40 C39 N2 -144.1(5) . . . . ?
C45 C40 C41 C42 -0.3(9) . . . . ?
C45 C44 C43 C42 -0.9(12) . . . . ?
C2 N1 C1 Au1 176.2(3) . . . . ?
C2 N1 C1 N2 -0.3(5) . . . . ?
C2 N1 C4 C5 -92.7(6) . . . . ?
C2 N1 C4 C9 82.5(6) . . . . ?
C24 C31 C36 C35 -176.0(5) . . . . ?
C24 C31 C32 C33 175.0(5) . . . . ?
C24 C9 C8 C7 178.6(5) . . . . ?
C24 C25 C30 C29 178.2(7) . . . . ?
C24 C25 C26A C27A -176.9(9) . . . . ?
C24 C25 C26B C27B -179.1(18) . . . . ?
C36 C31 C24 C9 -142.4(5) . . . . ?
C36 C31 C24 C25 88.9(7) . . . . ?
C36 C31 C32 C33 -1.2(8) . . . . ?
C36 C35 C34 C33 -2.2(9) . . . . ?
C9 C24 C25 C30 -109.5(7) . . . . ?
C9 C24 C25 C26A 58.6(10) . . . . ?
C9 C24 C25 C26B 99.4(11) . . . . ?
C9 C8 C7 O1 177.1(5) . . . . ?
C9 C8 C7 C6 -3.2(8) . . . . ?
C48 N3 C47 Au2 175.2(4) . . . . ?
C48 N3 C47 N4 0.0(6) . . . . ?
C48 N3 C46 C45 -70.5(7) . . . . ?
C32 C31 C24 C9 41.4(7) . . . . ?
C32 C31 C24 C25 -87.3(6) . . . . ?
C32 C31 C36 C35 0.2(8) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C41 C40 C39 N2 41.3(7) . . . . ?
C41 C40 C45 C46 -177.1(5) . . . . ?
C41 C40 C45 C44 2.1(8) . . . . ?
C41 C42 C43 C44 2.7(12) . . . . ?
C3 N2 C1 Au1 -175.5(4) . . . . ?
C3 N2 C1 N1 0.8(6) . . . . ?
C3 N2 C39 C40 -88.9(6) . . . . ?
C18 C17 C22 C21 0.4(9) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C73 C72 C79 C80 92.5(7) . . . . ?
C73 C72 C79 C84 -86.8(8) . . . . ?
C73 C78 C77 C76 0.7(10) . . . . ?
C72 C73 C78 C77 177.9(6) . . . . ?
C72 C73 C74 C75 -179.1(6) . . . . ?
C72 C79 C80 C81 -178.5(8) . . . . ?
C72 C79 C84 C83 177.9(10) . . . . ?
C60 C59 C64 C63 -1.8(8) . . . . ?
C78 C73 C72 C57 115.1(6) . . . . ?
C78 C73 C72 C79 -13.4(8) . . . . ?
C78 C73 C74 C75 -1.5(10) . . . . ?
C78 C77 C76 C75 -0.7(11) . . . . ?
C23 O1 C7 C6 0.4(8) . . . . ?
C23 O1 C7 C8 -179.9(5) . . . . ?
C16 C11 C12 C13 0.5(8) . . . . ?
C16 C15 C14 C13 -1.1(10) . . . . ?
C12 C11 C16 C15 -1.6(9) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C64 C59 C60 C61 2.2(8) . . . . ?
C64 C63 C62 C61 0.3(11) . . . . ?
C79 C80 C81 C82 0.1(16) . . . . ?
C79 C84 C83 C82 1(2) . . . . ?
C70 C65 C58 C53 68.4(6) . . . . ?
C70 C65 C58 C59 -162.5(5) . . . . ?
C70 C65 C66 C67 0.8(10) . . . . ?
C70 C69 C68 C67 0.6(11) . . . . ?
C71 O2 C55 C54 9.5(8) . . . . ?
C71 O2 C55 C56 -170.7(5) . . . . ?
C22 C17 C18 C19 1.7(9) . . . . ?
C22 C21 C20 C19 1.4(10) . . . . ?
C25 C24 C9 C4 -161.5(5) . . . . ?
C25 C24 C9 C8 20.2(7) . . . . ?
C25 C30 C29 C28A -5.3(15) . . . . ?
C25 C30 C29 C28B 21.3(15) . . . . ?
C25 C26A C27A C28A 2.5(19) . . . . ?
C25 C26B C27B C28B -14(3) . . . . ?
C20 C21 C22 C17 -1.9(10) . . . . ?
C63 C62 C61 C60 0.1(11) . . . . ?
C66 C65 C58 C53 -111.8(6) . . . . ?
C66 C65 C58 C59 17.3(8) . . . . ?
C66 C65 C70 C69 -1.5(9) . . . . ?
C74 C73 C72 C57 -67.5(7) . . . . ?
C74 C73 C72 C79 164.0(6) . . . . ?
C74 C73 C78 C77 0.4(9) . . . . ?
C74 C75 C76 C77 -0.4(11) . . . . ?
C69 C68 C67 C66 -1.3(12) . . . . ?
C30 C25 C26A C27A -7.9(14) . . . . ?
C30 C25 C26B C27B 30(3) . . . . ?
C30 C29 C28A C27A -0.7(17) . . . . ?
C30 C29 C28B C27B -8(4) . . . . ?
C76 C75 C74 C73 1.5(11) . . . . ?
C29 C28A C27A C26A 2.1(19) . . . . ?
C80 C79 C84 C83 -1.4(14) . . . . ?
C80 C81 C82 C83 0(2) . . . . ?
C84 C79 C80 C81 0.8(12) . . . . ?
C84 C83 C82 C81 0(2) . . . . ?
C26A C25 C30 C29 9.3(12) . . . . ?
C26B C25 C30 C29 -35.3(16) . . . . ?
C26B C27B C28B C29 5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.756 -0.347 -0.525 6911.1 2066.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
