#------------------------------------------------------------------------------
#$Date: 2026-02-27 01:12:49 +0100 (Fri 27 de Feb de 2026) $
#$Revision: 304644 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720336.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_7720336
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         'C84 H74 Au2 Br2 N4, 8(C H2 Cl2)'
_chemical_formula_sum            'C84 H74 Au2 Br2 N4'
_chemical_formula_weight         1693.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                110.3600(9)
_cell_angle_beta                 100.7232(10)
_cell_angle_gamma                102.8750(11)
_cell_formula_units_Z            2
_cell_length_a                   11.07145(16)
_cell_length_b                   20.3030(2)
_cell_length_c                   23.5096(2)
_cell_measurement_reflns_used    53465
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0200
_cell_measurement_theta_min      2.1460
_cell_volume                     4624.63(11)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.877
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.174
_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_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0596
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16649
_reflns_number_total             18693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4a
_cod_original_cell_volume        4624.64(10)
_cod_database_code               7720336
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N4 Br2 Au2'
_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 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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)
;
_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.74(6)
2 0.26(6)
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
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 ?
