#------------------------------------------------------------------------------
#$Date: 2026-02-27 01:12:49 +0100 (Fri 27 de Feb de 2026) $
#$Revision: 304644 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720339
loop_
_publ_author_name
'Halikowska-Tarasek, Katarzyna'
'Dziuk, Błażej'
'Szostak, Roman'
'Szostak, Michal'
'Bisz, Elwira'
_publ_section_title
;
 IPr*BndiNHC -- Sterically-Adaptable Benzyl-Linked Dinuclear
 N-Heterocyclic Carbenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00096G
_journal_year                    2026
_chemical_formula_moiety         'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_sum            'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_weight         1767.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-02-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0962(2)
_cell_length_b                   21.1239(3)
_cell_length_c                   34.7463(5)
_cell_measurement_reflns_used    32495
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0340
_cell_measurement_theta_min      2.4320
_cell_volume                     7409.2(2)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.135
_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_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0459
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12380
_reflns_number_total             14856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4e
_cod_database_code               7720339
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C42 H36 N16 O16 Au1'
_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.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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)
;
_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
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'
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 . . .
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'
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
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_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_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) . . . . ?
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
