#------------------------------------------------------------------------------
#$Date: 2025-05-31 04:28:59 +0300 (Sat, 31 May 2025) $
#$Revision: 299886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250491.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_7250491
loop_
_publ_author_name
'Al-Buthabhak, Hawraa S.'
'Al-Ameed, Karrar'
'Yu, Yu'
'Sobolev, Alexandre N.'
'Moggach, Stephen A.'
'Al-Salami, Hani'
'Ferro, Vito'
'Baker, Murray V.'
_publ_section_title
;
 Gold(i) and gold(iii) complexes of triazolyl-functionalised NHCs
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18123
_journal_page_last               18141
_journal_paper_doi               10.1039/D5RA02655E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C23 H20 Au Br2 Cl I2 N8'
_chemical_formula_sum            'C23 H20 Au Br2 Cl I2 N8'
_chemical_formula_weight         1054.51
_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_method           SHELXL-2019/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.821(1)
_cell_angle_beta                 102.945(1)
_cell_angle_gamma                99.131(1)
_cell_formula_units_Z            4
_cell_length_a                   11.5821(2)
_cell_length_b                   13.4019(2)
_cell_length_c                   20.1568(3)
_cell_measurement_reflns_used    38994
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.725
_cell_measurement_theta_min      2.360
_cell_volume                     2869.30(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 122.00   0.50    0.12    --   50.00  77.00  74.57  190
  2  ω     77.00 175.00   0.50    0.30    --  102.41 120.00  -5.00  196
  3  ω    124.00 174.00   0.50    0.30    --  102.41 125.00 -60.00  100
  4  ω     54.00 119.00   0.50    0.12    --   45.95 154.00 152.00  130
  5  ω     54.00 162.00   0.50    0.30    --  102.41 154.00 152.00  216
  6  ω     43.00 139.00   0.50    0.12    --   66.00  77.00  38.62  192
  7  ω     44.00 139.00   0.50    0.12    --   66.00  75.00 138.23  190
  8  ω     48.00 143.00   0.50    0.12    --   70.00  75.00 -34.82  190
  9  ω     37.00 131.00   0.50    0.12    --   58.00  74.00 126.25  188
 10  ω     38.00 135.00   0.50    0.12    --   62.00  80.00 155.21  194
 11  ω     43.00 139.00   0.50    0.12    --   66.00  78.00  58.34  192
 12  ω     31.00 126.00   0.50    0.12    --   54.00  78.00  94.06  190
 13  ω     43.00 139.00   0.50    0.12    --   66.00  77.00  -6.79  192
 14  ω     33.00 121.00   0.50    0.12    --   45.95  19.00-180.00  176
 15  ω     38.00 135.00   0.50    0.12    --   62.00  79.00 -93.16  194
 16  ω     40.00 135.00   0.50    0.12    --   62.00  75.00-126.20  190
 17  ω     42.00 139.00   0.50    0.12    --   66.00  79.00-166.28  194
 18  ω     31.00 126.00   0.50    0.12    --   54.00  77.00 -44.32  190
 19  ω     43.00 139.00   0.50    0.12    --   66.00  77.00-122.96  192
 20  ω     38.00 135.00   0.50    0.12    --   62.00  80.00  14.70  194
 21  ω     43.00 139.00   0.50    0.12    --   66.00  77.00 175.95  192
 22  ω     34.00 131.00   0.50    0.12    --   58.00  79.00 129.76  194
 23  ω     26.00 122.00   0.50    0.12    --   50.00  79.00  31.12  192
 24  ω     30.00 126.00   0.50    0.12    --   54.00  80.00 -93.71  192
 25  ω     26.00 122.00   0.50    0.12    --   50.00  80.00-135.17  192
 26  ω     27.00 122.00   0.50    0.12    --   50.00  78.00-168.44  190
 27  ω     14.00  43.00   0.50    0.12    --   42.00  89.00-133.81   58
 28  ω     11.00  43.00   0.50    0.12    --   38.00  86.00-105.20   64
 29  ω      8.00  41.00   0.50    0.12    --   38.00  92.00 -17.19   66
 30  ω     26.00 122.00   0.50    0.12    --   50.00  79.00 -11.41  192
 31  ω     30.00 126.00   0.50    0.12    --   54.00  79.00 112.53  192
 32  ω     30.00  58.00   0.50    0.30    --  102.41 -61.00 150.00   56
 33  ω     35.00 117.00   0.50    0.30    --  102.41-132.00 171.01  164
 34  ω     57.00  86.00   0.50    0.30    --  102.41-125.00 150.00   58
 35  ω     30.00 131.00   0.50    0.30    --  102.41-154.00 112.00  202
 36  ω     73.00 103.00   0.50    0.30    --  102.41 -77.00  30.00   60
 37  ω     47.00 103.00   0.50    0.30    --  102.41 -94.00 -60.00  112
 38  ω     43.00 103.00   0.50    0.30    --  102.41 -77.00 -90.00  120
 39  ω     45.00  70.00   0.50    0.30    --  102.41 -61.00 -30.00   50
 40  ω     30.00 109.00   0.50    0.30    --  102.41-120.00 -89.00  158
 41  ω     30.00 111.00   0.50    0.30    --  102.41-125.00-180.00  162
 42  ω     31.00 105.00   0.50    0.30    --  102.41-101.00-128.01  148
 43  ω     31.00  65.00   0.50    0.30    --  102.41 -61.00  30.00   68
 44  ω     33.00  70.00   0.50    0.30    --  102.41 -61.00  60.00   74
 45  ω     28.00 111.00   0.50    0.12    --   45.95-154.00 112.00  166
 46  ω     10.00  91.00   0.50    0.12    --   45.95-120.00 -89.00  162
 47  ω    -11.00  42.00   0.50    0.12    --   18.00  91.00  38.90  106
 48  ω     11.00  43.00   0.50    0.12    --   38.00  87.00  89.38   64
 49  ω    -31.00  -5.00   0.50    0.12    --   10.00 114.00 169.07   52
 50  ω    -91.00  -9.00   0.50    0.12    --  -45.95 120.00  -5.00  164
 51  ω    -15.00  27.00   0.50    0.12    --   18.00  98.00 -83.75   84
 52  ω      9.00  43.00   0.50    0.12    --   38.00  90.00-177.50   68
 53  ω    -85.00 -59.00   0.50    0.30    --  -82.00 -78.00 -41.66   52
 54  ω    -90.00 -61.00   0.50    0.30    --  -82.00 -72.00 -62.06   58
 55  ω    -84.00 -58.00   0.50    0.30    --  -82.00 -80.00-110.27   52
 56  ω    -94.00 -62.00   0.50    0.30    --  -82.00 -72.00-142.33   64
 57  ω    -92.00 -65.00   0.50    0.30    --  -86.00 -72.00-131.56   54
 58  ω    -90.00 -64.00   0.50    0.30    --  -86.00 -74.00-147.73   52
 59  ω    -90.00 -64.00   0.50    0.30    --  -86.00 -75.00 -84.60   52
 60  ω    -90.00 -64.00   0.50    0.30    --  -82.00 -65.00 -46.76   52
 61  ω    -90.00 -64.00   0.50    0.30    --  -82.00 -65.00 -38.28   52
 62  ω   -101.00 -65.00   0.50    0.30    --  -82.00 -62.00  45.10   72
 63  ω    -87.00 -61.00   0.50    0.30    --  -82.00 -72.00  94.49   52
 64  ω    -86.00 -58.00   0.50    0.30    --  -82.00 -79.00 146.16   56
 65  ω    -86.00 -59.00   0.50    0.30    --  -82.00 -76.00 179.97   54
 66  ω    -96.00 -64.00   0.50    0.30    --  -86.00 -74.00 118.62   64
 67  ω    -92.00 -65.00   0.50    0.30    --  -86.00 -73.00  90.65   54
 68  ω    -91.00 -65.00   0.50    0.30    --  -86.00 -73.00  98.31   52
 69  ω    -89.00 -63.00   0.50    0.30    --  -86.00 -76.00  52.43   52
 70  ω    -99.00 -65.00   0.50    0.30    --  -86.00 -73.00  34.78   68
 71  ω    -96.00 -69.00   0.50    0.30    --  -90.00 -72.00  24.77   54
 72  ω   -105.00 -75.00   0.50    0.30    --  -90.00 -65.00 108.01   60
 73  ω   -109.00 -76.00   0.50    0.30    --  -94.00 -65.00 131.26   66
 74  ω   -119.00 -53.00   0.50    0.12    --  -45.95-154.00 112.00  132
 75  ω   -105.00 -76.00   0.50    0.30    --  -94.00 -65.00  -8.52   58
 76  ω   -111.00 -76.00   0.50    0.30    --  -94.00 -64.00 -16.17   70
 77  ω   -121.00 -33.00   0.50    0.12    --  -45.95 -19.00-120.00  176
 78  ω    -70.00 -31.00   0.50    0.30    -- -102.41  61.00 -60.00   78
 79  ω    -71.00 -31.00   0.50    0.30    -- -102.41  61.00 -30.00   80
 80  ω    -70.00 -35.00   0.50    0.30    -- -102.41  61.00   0.00   70
 81  ω    -70.00 -30.00   0.50    0.30    -- -102.41  61.00  30.00   80
 82  ω   -111.00 -28.00   0.50    0.12    --  -45.95 154.00 152.00  166
 83  ω    -69.00 -31.00   0.50    0.30    -- -102.41  61.00-150.00   76
 84  ω   -109.00 -30.00   0.50    0.30    -- -102.41 120.00  -5.00  158
 85  ω   -131.00 -30.00   0.50    0.30    -- -102.41 154.00 152.00  202
 86  ω   -139.00 -47.00   0.50    0.12    --  -66.00 -68.00  48.74  184
 87  ω   -119.00 -73.00   0.50    0.30    --  -90.00 -62.00-109.03   92
 88  ω    -95.00 -70.00   0.50    0.30    --  -90.00 -71.00-168.76   50
 89  ω   -109.00 -73.00   0.50    0.30    --  -90.00 -66.00-111.68   72
 90  ω   -116.00 -72.00   0.50    0.30    --  -90.00 -64.00-173.53   88
 91  ω   -139.00 -43.00   0.50    0.12    --  -66.00 -78.00 -60.98  192
 92  ω   -138.00 -70.00   0.50    0.30    --  -90.00 -71.00  78.50  136
 93  ω   -131.00 -76.00   0.50    0.30    --  -94.00 -65.00 -32.80  110
 94  ω   -146.00 -52.00   0.50    0.12    --  -74.00 -75.00 -81.47  188
 95  ω   -146.00 -50.00   0.50    0.12    --  -74.00 -79.00  76.45  192
 96  ω   -146.00 -53.00   0.50    0.12    --  -74.00 -72.00 -21.82  186
 97  ω   -147.00-117.00   0.50    0.30    --  -94.00 -65.00 131.26   60
 98  ω   -151.00 -56.00   0.50    0.30    --  -78.00 -74.00 109.60  190
 99  ω   -151.00 -57.00   0.50    0.30    --  -78.00 -72.00  17.41  188
100  ω   -151.00 -57.00   0.50    0.30    --  -78.00 -72.00  -5.63  188
101  ω   -151.00 -54.00   0.50    0.30    --  -78.00 -79.00  11.93  194
102  ω   -147.00-121.00   0.50    0.30    --  -94.00 -65.00  -8.52   52
103  ω   -154.00 -62.00   0.50    0.30    --  -82.00 -70.00 -18.07  184
104  ω   -151.00 -54.00   0.50    0.30    --  -78.00 -80.00 155.68  194
105  ω   -162.00 -53.00   0.50    0.30    -- -102.41-154.00 112.00  218
106  ω   -158.00-121.00   0.50    0.30    --  -86.00 -75.00 -84.60   74
107  ω   -151.00 -60.00   0.50    0.30    --  -78.00 -65.00-124.45  182
108  ω   -153.00 -74.00   0.50    0.30    --  -94.00 -71.00 -51.77  158
109  ω   -161.00 -73.00   0.50    0.30    --  -90.00 -62.00  56.11  176
110  ω   -161.00 -70.00   0.50    0.30    --  -90.00 -70.00   2.81  182
111  ω   -162.00 -68.00   0.50    0.30    --  -90.00 -74.00 -69.26  188
112  ω   -161.00-134.00   0.50    0.30    --  -90.00 -65.00 108.01   54
113  ω   -161.00 -70.00   0.50    0.30    --  -90.00 -71.00 171.06  182
114  ω   -165.00 -75.00   0.50    0.30    --  -94.00 -68.00  27.95  180
115  ω   -162.00-112.00   0.50    0.30    --  -90.00 -66.00-111.68  100
116  ω   -167.00 -75.00   0.50    0.30    --  -94.00 -68.00-129.32  184
117  ω   -166.00 -72.00   0.50    0.30    --  -94.00 -75.00 -37.95  188
118  ω   -175.00 -77.00   0.50    0.30    -- -102.41-120.00 -89.00  196
119  ω   -168.00 -75.00   0.50    0.30    --  -98.00 -77.00  51.89  186
120  ω   -170.00 -75.00   0.50    0.30    --  -98.00 -76.00 101.84  190
121  ω   -163.00 -79.00   0.50    0.30    -- -102.41 -78.00 166.20  168
122  ω   -171.00 -84.00   0.50    0.30    -- -102.41 -68.00 126.83  174
123  ω   -169.00 -80.00   0.50    0.30    --  -98.00 -65.00-151.97  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
 XtaLAB Synergy, Single source at home/near, HyPix
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72872
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        65.078
_diffrn_reflns_theta_max         65.078
_diffrn_reflns_theta_min         2.360
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    30.893
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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            'clear light orange'
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.034
_refine_diff_density_max         4.058
_refine_diff_density_min         -3.927
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0675
_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)+(0.0700P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8223
_reflns_number_total             9505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02655e2.cif
_cod_data_source_block           ha2138
_cod_database_code               7250491
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.078
_shelx_estimated_absorpt_t_max   0.420
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 0.36852(5) 0.37092(4) 0.76087(3) 0.02945(16) Uani 1 1 d . . . . .
Br11 Br 0.86214(15) 0.30308(14) 1.05311(9) 0.0478(4) Uani 1 1 d . . . . .
Br12 Br -0.38906(17) 0.43292(17) 0.51180(11) 0.0649(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3138(3) 0.1969(2) 0.7619(2) 0.0502(10) Uani 1 1 d . . . . .
I11 I 0.28146(10) 0.31218(10) 0.62069(6) 0.0621(3) Uani 1 1 d . . . . .
I12 I 0.45464(9) 0.43779(8) 0.90028(5) 0.0434(2) Uani 1 1 d . . . . .
C11 C 0.4178(11) 0.5165(10) 0.7569(6) 0.025(3) Uani 1 1 d . . . . .
N12 N 0.5103(9) 0.5557(9) 0.7337(5) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.5112(12) 0.6596(10) 0.7339(7) 0.030(3) Uani 1 1 d . . . . .
H13 H 0.567174 0.704084 0.719806 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4178(12) 0.6845(10) 0.7580(7) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.394630 0.750398 0.763549 0.034 Uiso 1 1 calc R U . . .
N15 N 0.3604(9) 0.5979(8) 0.7733(5) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.2604(10) 0.5954(10) 0.8080(6) 0.025(3) Uani 1 1 d . . . . .
H15A H 0.254197 0.669013 0.828926 0.030 Uiso 1 1 calc R U . . .
H15B H 0.280972 0.564493 0.847619 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5963(11) 0.4954(11) 0.7093(7) 0.028(3) Uani 1 1 d . . . . .
H12A H 0.659207 0.542623 0.698292 0.033 Uiso 1 1 calc R U . . .
H12B H 0.552306 0.437323 0.664923 0.033 Uiso 1 1 calc R U . . .
C121 C 0.6578(10) 0.4486(9) 0.7655(6) 0.021(2) Uani 1 1 d . . . . .
C122 C 0.7243(12) 0.4969(10) 0.8353(7) 0.033(3) Uani 1 1 d . . . . .
H121 H 0.746525 0.570627 0.860391 0.039 Uiso 1 1 calc R U . . .
N123 N 0.7508(9) 0.4179(8) 0.8603(5) 0.026(2) Uani 1 1 d . . . . .
N124 N 0.7046(10) 0.3243(9) 0.8089(6) 0.032(2) Uani 1 1 d . . . . .
N125 N 0.6476(9) 0.3436(9) 0.7512(6) 0.030(2) Uani 1 1 d . . . . .
C126 C 0.8084(12) 0.4199(11) 0.9334(7) 0.034(3) Uani 1 1 d . . . . .
H12C H 0.748917 0.378561 0.950369 0.041 Uiso 1 1 calc R U . . .
H12D H 0.830995 0.494051 0.965009 0.041 Uiso 1 1 calc R U . . .
C127 C 0.9232(7) 0.3740(7) 0.9390(4) 0.028(3) Uani 1 1 d G . . . .
C128 C 0.9542(8) 0.3197(7) 0.9881(5) 0.036(3) Uani 1 1 d G . . . .
C129 C 1.0576(8) 0.2789(7) 0.9922(5) 0.041(3) Uani 1 1 d G . . . .
H129 H 1.078811 0.241743 1.025798 0.049 Uiso 1 1 calc R U . . .
C130 C 1.1299(8) 0.2924(7) 0.9474(5) 0.038(3) Uani 1 1 d G . . . .
H130 H 1.200716 0.264456 0.950326 0.045 Uiso 1 1 calc R U . . .
C131 C 1.0989(7) 0.3467(7) 0.8984(5) 0.036(3) Uani 1 1 d G . . . .
H131 H 1.148483 0.355890 0.867752 0.044 Uiso 1 1 calc R U . . .
C132 C 0.9956(7) 0.3874(7) 0.8942(4) 0.034(3) Uani 1 1 d G . . . .
H132 H 0.974349 0.424608 0.860683 0.041 Uiso 1 1 calc R U . . .
C151 C 0.1395(11) 0.5329(9) 0.7583(6) 0.024(2) Uani 1 1 d . . . . .
C152 C 0.0524(11) 0.5654(11) 0.7155(7) 0.030(3) Uani 1 1 d . . . . .
H152 H 0.055963 0.633179 0.708628 0.036 Uiso 1 1 calc R U . . .
N153 N -0.0389(9) 0.4781(8) 0.6858(6) 0.030(2) Uani 1 1 d . . . . .
N154 N -0.0133(10) 0.3972(9) 0.7083(6) 0.034(2) Uani 1 1 d . . . . .
N155 N 0.0967(9) 0.4314(9) 0.7536(6) 0.032(2) Uani 1 1 d . . . . .
C156 C -0.1512(12) 0.4650(12) 0.6314(7) 0.035(3) Uani 1 1 d . . . . .
H15C H -0.170798 0.535080 0.634731 0.043 Uiso 1 1 calc R U . . .
H15D H -0.218477 0.419467 0.640302 0.043 Uiso 1 1 calc R U . . .
C157 C -0.1413(9) 0.4148(8) 0.5556(5) 0.040(3) Uani 1 1 d G . . . .
C158 C -0.2429(9) 0.3928(9) 0.4986(5) 0.045(4) Uani 1 1 d G . . . .
C159 C -0.2387(12) 0.3445(9) 0.4303(5) 0.071(6) Uani 1 1 d G . . . .
H159 H -0.308650 0.329353 0.391024 0.085 Uiso 1 1 calc R U . . .
C160 C -0.1327(14) 0.3182(10) 0.4189(5) 0.074(6) Uani 1 1 d G . . . .
H160 H -0.129777 0.284910 0.371876 0.088 Uiso 1 1 calc R U . . .
C161 C -0.0311(12) 0.3401(10) 0.4759(6) 0.077(6) Uani 1 1 d G . . . .
H161 H 0.041867 0.322014 0.468127 0.092 Uiso 1 1 calc R U . . .
C162 C -0.0353(10) 0.3884(10) 0.5443(6) 0.056(4) Uani 1 1 d G . . . .
H162 H 0.034641 0.403570 0.583526 0.067 Uiso 1 1 calc R U . . .
Au2 Au 0.87875(4) 0.86611(4) 0.77199(3) 0.02398(15) Uani 1 1 d . . . . .
Br21 Br 1.54332(15) 1.13726(16) 0.89964(9) 0.0525(4) Uani 1 1 d . . . . .
Br22 Br 0.12289(18) 0.9295(2) 0.50199(11) 0.0772(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8524(3) 0.7019(2) 0.79697(16) 0.0287(6) Uani 1 1 d . . . . .
I21 I 0.76667(8) 0.77533(7) 0.63554(5) 0.0400(2) Uani 1 1 d . . . . .
I22 I 0.98903(8) 0.96438(7) 0.90653(4) 0.0364(2) Uani 1 1 d . . . . .
C21 C 0.9092(11) 1.0047(10) 0.7540(6) 0.023(2) Uani 1 1 d . . . . .
N22 N 0.9915(9) 1.0386(8) 0.7212(5) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.9862(11) 1.1403(10) 0.7169(7) 0.028(3) Uani 1 1 d . . . . .
H23 H 1.034232 1.181263 0.696456 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8999(12) 1.1687(10) 0.7475(7) 0.029(3) Uani 1 1 d . . . . .
H24 H 0.875360 1.233964 0.752519 0.035 Uiso 1 1 calc R U . . .
N25 N 0.8529(9) 1.0859(8) 0.7703(5) 0.024(2) Uani 1 1 d . . . . .
C25 C 0.7601(11) 1.0867(10) 0.8092(6) 0.028(3) Uani 1 1 d . . . . .
H25A H 0.759354 1.161066 0.832547 0.033 Uiso 1 1 calc R U . . .
H25B H 0.781945 1.052931 0.847142 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0739(11) 0.9756(10) 0.6951(7) 0.026(3) Uani 1 1 d . . . . .
H22A H 1.127415 1.017273 0.674974 0.032 Uiso 1 1 calc R U . . .
H22B H 1.025403 0.910873 0.656392 0.032 Uiso 1 1 calc R U . . .
C221 C 1.1516(10) 0.9442(9) 0.7540(6) 0.024(2) Uani 1 1 d . . . . .
C222 C 1.2276(12) 1.0028(11) 0.8174(8) 0.036(3) Uani 1 1 d . . . . .
H222 H 1.248916 1.077870 0.836523 0.043 Uiso 1 1 calc R U . . .
N223 N 1.2669(10) 0.9329(8) 0.8478(6) 0.031(2) Uani 1 1 d . . . . .
N224 N 1.2177(10) 0.8338(8) 0.8053(6) 0.032(2) Uani 1 1 d . . . . .
N225 N 1.1440(10) 0.8400(9) 0.7466(6) 0.033(2) Uani 1 1 d . . . . .
C226 C 1.3572(15) 0.9478(12) 0.9151(8) 0.049(4) Uani 1 1 d . . . . .
H22C H 1.435451 0.938784 0.905160 0.059 Uiso 1 1 calc R U . . .
H22D H 1.330485 0.892175 0.936148 0.059 Uiso 1 1 calc R U . . .
C227 C 1.3775(8) 1.0564(7) 0.9694(5) 0.038(3) Uani 1 1 d G . . . .
C228 C 1.4561(8) 1.1447(7) 0.9685(4) 0.035(3) Uani 1 1 d G . . . .
C229 C 1.4720(8) 1.2413(7) 1.0187(5) 0.033(3) Uani 1 1 d G . . . .
H229 H 1.526103 1.302054 1.018065 0.040 Uiso 1 1 calc R U . . .
C230 C 1.4093(9) 1.2496(7) 1.0699(4) 0.043(4) Uani 1 1 d G . . . .
H230 H 1.420267 1.316090 1.104451 0.052 Uiso 1 1 calc R U . . .
C231 C 1.3307(8) 1.1613(8) 1.0708(5) 0.047(4) Uani 1 1 d G . . . .
H231 H 1.287590 1.167053 1.106010 0.056 Uiso 1 1 calc R U . . .
C232 C 1.3148(8) 1.0647(8) 1.0205(5) 0.046(4) Uani 1 1 d G . . . .
H232 H 1.260739 1.003953 1.021182 0.055 Uiso 1 1 calc R U . . .
C251 C 0.6355(12) 1.0300(10) 0.7621(6) 0.028(3) Uani 1 1 d . . . . .
C252 C 0.5531(11) 1.0640(10) 0.7175(6) 0.026(3) Uani 1 1 d . . . . .
H25E H 0.561598 1.131307 0.709516 0.031 Uiso 1 1 calc R U . . .
N253 N 0.4572(9) 0.9798(8) 0.6879(6) 0.029(2) Uani 1 1 d . . . . .
N254 N 0.4759(11) 0.8995(9) 0.7129(6) 0.035(3) Uani 1 1 d . . . . .
N255 N 0.5847(10) 0.9295(9) 0.7585(6) 0.035(3) Uani 1 1 d . . . . .
C256 C 0.3510(12) 0.9669(12) 0.6300(7) 0.038(3) Uani 1 1 d . . . . .
H25C H 0.332995 1.037084 0.631517 0.046 Uiso 1 1 calc R U . . .
H25D H 0.280159 0.922149 0.636442 0.046 Uiso 1 1 calc R U . . .
C257 C 0.3693(8) 0.9152(8) 0.5565(5) 0.041(3) Uani 1 1 d G . . . .
C258 C 0.2739(9) 0.8908(9) 0.4963(5) 0.046(4) Uani 1 1 d G . . . .
C259 C 0.2869(10) 0.8411(9) 0.4308(5) 0.067(6) Uani 1 1 d G . . . .
H259 H 0.220824 0.824099 0.389161 0.080 Uiso 1 1 calc R U . . .
C260 C 0.3954(11) 0.8158(9) 0.4255(5) 0.054(4) Uani 1 1 d G . . . .
H260 H 0.404438 0.781419 0.380153 0.065 Uiso 1 1 calc R U . . .
C261 C 0.4908(10) 0.8403(9) 0.4857(5) 0.054(4) Uani 1 1 d G . . . .
H261 H 0.565943 0.822847 0.481992 0.065 Uiso 1 1 calc R U . . .
C262 C 0.4778(9) 0.8900(8) 0.5512(5) 0.045(4) Uani 1 1 d G . . . .
H262 H 0.543850 0.906951 0.592855 0.054 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
-2 8 0 0.0349
-1 8 -8 0.0212
-1 2 -12 0.0171
1 -2 12 0.0171
-1 -3 -9 0.0190
1 3 9 0.0190
-7 2 4 0.0893
1 6 6 0.0209
-1 -7 -2 0.0209
-1 -8 2 0.0209
0 9 -5 0.0210
7 -2 -4 0.0760
0 -8 9 0.0190
0 6 -11 0.0190
0 -4 13 0.0191
0 -3 -9 0.0191
0 3 9 0.0191
0 -7 -3 0.0231
0 7 3 0.0212
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
C11 Au1 Cl1 177.7(4) . . ?
C11 Au1 I12 90.3(3) . . ?
Cl1 Au1 I12 91.31(12) . . ?
C11 Au1 I11 87.4(3) . . ?
Cl1 Au1 I11 91.06(12) . . ?
I12 Au1 I11 177.50(4) . . ?
N12 C11 N15 105.3(10) . . ?
N12 C11 Au1 127.5(9) . . ?
N15 C11 Au1 127.1(9) . . ?
C11 N12 C13 110.9(10) . . ?
C11 N12 C12 124.4(11) . . ?
C13 N12 C12 124.7(11) . . ?
C14 C13 N12 106.3(11) . . ?
C14 C13 H13 126.9 . . ?
N12 C13 H13 126.9 . . ?
C13 C14 N15 108.4(10) . . ?
C13 C14 H14 125.8 . . ?
N15 C14 H14 125.8 . . ?
C11 N15 C14 109.1(10) . . ?
C11 N15 C15 124.7(10) . . ?
C14 N15 C15 126.0(10) . . ?
N15 C15 C151 113.7(10) . . ?
N15 C15 H15A 108.8 . . ?
C151 C15 H15A 108.8 . . ?
N15 C15 H15B 108.8 . . ?
C151 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N12 C12 C121 111.8(9) . . ?
N12 C12 H12A 109.3 . . ?
C121 C12 H12A 109.3 . . ?
N12 C12 H12B 109.3 . . ?
C121 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N125 C121 C122 108.5(10) . . ?
N125 C121 C12 121.0(11) . . ?
C122 C121 C12 130.4(11) . . ?
N123 C122 C121 104.9(11) . . ?
N123 C122 H121 127.6 . . ?
C121 C122 H121 127.6 . . ?
C122 N123 N124 110.5(10) . . ?
C122 N123 C126 129.7(11) . . ?
N124 N123 C126 119.5(10) . . ?
N125 N124 N123 107.4(10) . . ?
N124 N125 C121 108.7(10) . . ?
N123 C126 C127 112.7(10) . . ?
N123 C126 H12C 109.1 . . ?
C127 C126 H12C 109.1 . . ?
N123 C126 H12D 109.1 . . ?
C127 C126 H12D 109.1 . . ?
H12C C126 H12D 107.8 . . ?
C132 C127 C128 120.0 . . ?
C132 C127 C126 119.1(7) . . ?
C128 C127 C126 120.9(7) . . ?
C129 C128 C127 120.0 . . ?
C129 C128 Br11 118.0(4) . . ?
C127 C128 Br11 122.0(4) . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C131 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C127 120.0 . . ?
C131 C132 H132 120.0 . . ?
C127 C132 H132 120.0 . . ?
N155 C151 C152 109.0(11) . . ?
N155 C151 C15 121.5(11) . . ?
C152 C151 C15 129.4(11) . . ?
N153 C152 C151 103.4(11) . . ?
N153 C152 H152 128.3 . . ?
C151 C152 H152 128.3 . . ?
N154 N153 C152 112.1(10) . . ?
N154 N153 C156 120.7(11) . . ?
C152 N153 C156 127.0(11) . . ?
N155 N154 N153 106.7(10) . . ?
N154 N155 C151 108.8(10) . . ?
N153 C156 C157 111.8(9) . . ?
N153 C156 H15C 109.2 . . ?
C157 C156 H15C 109.2 . . ?
N153 C156 H15D 109.2 . . ?
C157 C156 H15D 109.2 . . ?
H15C C156 H15D 107.9 . . ?
C162 C157 C158 120.0 . . ?
C162 C157 C156 121.6(8) . . ?
C158 C157 C156 118.4(8) . . ?
C159 C158 C157 120.0 . . ?
C159 C158 Br12 118.8(6) . . ?
C157 C158 Br12 121.2(6) . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 C161 120.0 . . ?
C159 C160 H160 120.0 . . ?
C161 C160 H160 120.0 . . ?
C162 C161 C160 120.0 . . ?
C162 C161 H161 120.0 . . ?
C160 C161 H161 120.0 . . ?
C157 C162 C161 120.0 . . ?
C157 C162 H162 120.0 . . ?
C161 C162 H162 120.0 . . ?
C21 Au2 Cl2 177.2(3) . . ?
C21 Au2 I22 87.9(3) . . ?
Cl2 Au2 I22 90.13(8) . . ?
C21 Au2 I21 89.6(3) . . ?
Cl2 Au2 I21 92.36(8) . . ?
I22 Au2 I21 177.43(3) . . ?
N22 C21 N25 105.2(10) . . ?
N22 C21 Au2 126.5(8) . . ?
N25 C21 Au2 128.3(9) . . ?
C21 N22 C23 110.4(10) . . ?
C21 N22 C22 123.6(10) . . ?
C23 N22 C22 126.0(10) . . ?
C24 C23 N22 106.5(11) . . ?
C24 C23 H23 126.8 . . ?
N22 C23 H23 126.8 . . ?
C23 C24 N25 107.9(11) . . ?
C23 C24 H24 126.1 . . ?
N25 C24 H24 126.1 . . ?
C21 N25 C24 110.0(10) . . ?
C21 N25 C25 124.6(10) . . ?
C24 N25 C25 125.3(10) . . ?
N25 C25 C251 112.9(10) . . ?
N25 C25 H25A 109.0 . . ?
C251 C25 H25A 109.0 . . ?
N25 C25 H25B 109.0 . . ?
C251 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N22 C22 C221 111.9(10) . . ?
N22 C22 H22A 109.2 . . ?
C221 C22 H22A 109.2 . . ?
N22 C22 H22B 109.2 . . ?
C221 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C222 C221 N225 110.0(11) . . ?
C222 C221 C22 131.2(12) . . ?
N225 C221 C22 118.8(11) . . ?
N223 C222 C221 104.8(11) . . ?
N223 C222 H222 127.6 . . ?
C221 C222 H222 127.6 . . ?
C222 N223 N224 111.1(11) . . ?
C222 N223 C226 131.0(12) . . ?
N224 N223 C226 117.8(10) . . ?
N225 N224 N223 107.0(10) . . ?
N224 N225 C221 107.0(10) . . ?
N223 C226 C227 113.4(11) . . ?
N223 C226 H22C 108.9 . . ?
C227 C226 H22C 108.9 . . ?
N223 C226 H22D 108.9 . . ?
C227 C226 H22D 108.9 . . ?
H22C C226 H22D 107.7 . . ?
C228 C227 C232 120.0 . . ?
C228 C227 C226 121.9(9) . . ?
C232 C227 C226 118.1(9) . . ?
C227 C228 C229 120.0 . . ?
C227 C228 Br21 121.5(5) . . ?
C229 C228 Br21 118.5(5) . . ?
C228 C229 C230 120.0 . . ?
C228 C229 H229 120.0 . . ?
C230 C229 H229 120.0 . . ?
C231 C230 C229 120.0 . . ?
C231 C230 H230 120.0 . . ?
C229 C230 H230 120.0 . . ?
C230 C231 C232 120.0 . . ?
C230 C231 H231 120.0 . . ?
C232 C231 H231 120.0 . . ?
C227 C232 C231 120.0 . . ?
C227 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
N255 C251 C252 108.2(12) . . ?
N255 C251 C25 121.9(11) . . ?
C252 C251 C25 129.9(12) . . ?
N253 C252 C251 104.1(11) . . ?
N253 C252 H25E 128.0 . . ?
C251 C252 H25E 128.0 . . ?
N254 N253 C252 111.5(10) . . ?
N254 N253 C256 120.5(11) . . ?
C252 N253 C256 127.6(11) . . ?
N255 N254 N253 107.3(10) . . ?
N254 N255 C251 108.9(11) . . ?
N253 C256 C257 111.9(10) . . ?
N253 C256 H25C 109.2 . . ?
C257 C256 H25C 109.2 . . ?
N253 C256 H25D 109.2 . . ?
C257 C256 H25D 109.2 . . ?
H25C C256 H25D 107.9 . . ?
C258 C257 C262 120.0 . . ?
C258 C257 C256 119.1(7) . . ?
C262 C257 C256 120.8(7) . . ?
C257 C258 C259 120.0 . . ?
C257 C258 Br22 120.8(6) . . ?
C259 C258 Br22 119.2(6) . . ?
C260 C259 C258 120.0 . . ?
C260 C259 H259 120.0 . . ?
C258 C259 H259 120.0 . . ?
C261 C260 C259 120.0 . . ?
C261 C260 H260 120.0 . . ?
C259 C260 H260 120.0 . . ?
C260 C261 C262 120.0 . . ?
C260 C261 H261 120.0 . . ?
C262 C261 H261 120.0 . . ?
C261 C262 C257 120.0 . . ?
C261 C262 H262 120.0 . . ?
C257 C262 H262 120.0 . . ?
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 C11 1.972(13) . ?
Au1 Cl1 2.325(3) . ?
Au1 I12 2.6204(11) . ?
Au1 I11 2.6371(12) . ?
Br11 C128 1.899(8) . ?
Br12 C158 1.908(11) . ?
C11 N12 1.347(16) . ?
C11 N15 1.373(15) . ?
N12 C13 1.390(16) . ?
N12 C12 1.469(15) . ?
C13 C14 1.336(18) . ?
C13 H13 0.9500 . ?
C14 N15 1.383(16) . ?
C14 H14 0.9500 . ?
N15 C15 1.481(15) . ?
C15 C151 1.495(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 C121 1.526(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C121 N125 1.342(16) . ?
C121 C122 1.372(18) . ?
C122 N123 1.333(16) . ?
C122 H121 0.9500 . ?
N123 N124 1.343(15) . ?
N123 C126 1.466(16) . ?
N124 N125 1.312(15) . ?
C126 C127 1.546(14) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C132 1.388(5) . ?
C127 C128 1.388(5) . ?
C128 C129 1.388(5) . ?
C129 C130 1.387(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.388(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.388(5) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C151 N155 1.343(16) . ?
C151 C152 1.375(17) . ?
C152 N153 1.345(17) . ?
C152 H152 0.9500 . ?
N153 N154 1.328(15) . ?
N153 C156 1.454(16) . ?
N154 N155 1.321(15) . ?
C156 C157 1.542(15) . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C157 C162 1.380(7) . ?
C157 C158 1.380(7) . ?
C158 C159 1.380(7) . ?
C159 C160 1.380(7) . ?
C159 H159 0.9500 . ?
C160 C161 1.380(7) . ?
C160 H160 0.9500 . ?
C161 C162 1.380(7) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
Au2 C21 1.975(12) . ?
Au2 Cl2 2.369(3) . ?
Au2 I22 2.6091(10) . ?
Au2 I21 2.6300(10) . ?
Br21 C228 1.882(8) . ?
Br22 C258 1.920(10) . ?
C21 N22 1.361(15) . ?
C21 N25 1.361(15) . ?
N22 C23 1.397(15) . ?
N22 C22 1.467(15) . ?
C23 C24 1.341(18) . ?
C23 H23 0.9500 . ?
C24 N25 1.388(16) . ?
C24 H24 0.9500 . ?
N25 C25 1.465(15) . ?
C25 C251 1.493(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22 C221 1.514(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C221 C222 1.338(18) . ?
C221 N225 1.351(16) . ?
C222 N223 1.328(17) . ?
C222 H222 0.9500 . ?
N223 N224 1.335(15) . ?
N223 C226 1.459(17) . ?
N224 N225 1.326(15) . ?
C226 C227 1.527(17) . ?
C226 H22C 0.9900 . ?
C226 H22D 0.9900 . ?
C227 C228 1.381(6) . ?
C227 C232 1.381(6) . ?
C228 C229 1.381(6) . ?
C229 C230 1.381(6) . ?
C229 H229 0.9500 . ?
C230 C231 1.381(6) . ?
C230 H230 0.9500 . ?
C231 C232 1.381(6) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C251 N255 1.359(17) . ?
C251 C252 1.375(17) . ?
C252 N253 1.350(16) . ?
C252 H25E 0.9500 . ?
N253 N254 1.329(15) . ?
N253 C256 1.446(16) . ?
N254 N255 1.313(16) . ?
C256 C257 1.544(16) . ?
C256 H25C 0.9900 . ?
C256 H25D 0.9900 . ?
C257 C258 1.371(6) . ?
C257 C262 1.371(6) . ?
C258 C259 1.371(6) . ?
C259 C260 1.371(6) . ?
C259 H259 0.9500 . ?
C260 C261 1.371(6) . ?
C260 H260 0.9500 . ?
C261 C262 1.371(6) . ?
C261 H261 0.9500 . ?
C262 H262 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13 I21 0.95 3.32 4.223(13) 159.5 . yes
C14 H14 N224 0.95 2.68 3.430(16) 136.5 1_455 yes
C14 H14 N254 0.95 2.61 3.252(17) 125.5 . yes
C15 H15A Br11 0.99 2.96 3.485(12) 114.4 2_667 yes
C15 H15A N224 0.99 2.45 3.322(16) 146.0 1_455 yes
C15 H15B I12 0.99 3.02 3.824(12) 139.4 . yes
C12 H12A Cl2 0.99 2.80 3.482(14) 126.6 . yes
C12 H12B I11 0.99 3.12 3.810(13) 127.6 . yes
C122 H121 Cl2 0.95 2.72 3.264(13) 117.0 . yes
C126 H12C Br11 0.99 2.70 3.199(13) 111.3 . yes
C152 H152 N225 0.95 2.64 3.515(17) 153.0 1_455 yes
C25 H25A N124 0.99 2.50 3.349(16) 143.5 1_565 yes
C25 H25B I22 0.99 2.99 3.776(12) 137.2 . yes
C22 H22A Cl1 0.99 2.83 3.463(13) 122.2 1_665 yes
C22 H22B I21 0.99 3.13 3.836(13) 129.8 . yes
C222 H222 Cl1 0.95 2.59 3.191(15) 121.2 1_665 yes
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
N15 C11 N12 C13 -1.1(13) . . . . ?
Au1 C11 N12 C13 175.5(9) . . . . ?
N15 C11 N12 C12 -179.3(10) . . . . ?
Au1 C11 N12 C12 -2.8(17) . . . . ?
C11 N12 C13 C14 0.2(14) . . . . ?
C12 N12 C13 C14 178.5(11) . . . . ?
N12 C13 C14 N15 0.7(14) . . . . ?
N12 C11 N15 C14 1.5(13) . . . . ?
Au1 C11 N15 C14 -175.1(9) . . . . ?
N12 C11 N15 C15 -173.4(10) . . . . ?
Au1 C11 N15 C15 10.0(16) . . . . ?
C13 C14 N15 C11 -1.4(14) . . . . ?
C13 C14 N15 C15 173.4(11) . . . . ?
C11 N15 C15 C151 -77.9(14) . . . . ?
C14 N15 C15 C151 108.0(13) . . . . ?
C11 N12 C12 C121 -54.9(16) . . . . ?
C13 N12 C12 C121 127.0(12) . . . . ?
N12 C12 C121 N125 120.9(12) . . . . ?
N12 C12 C121 C122 -56.1(17) . . . . ?
N125 C121 C122 N123 -0.4(14) . . . . ?
C12 C121 C122 N123 177.0(11) . . . . ?
C121 C122 N123 N124 0.6(14) . . . . ?
C121 C122 N123 C126 -172.6(12) . . . . ?
C122 N123 N124 N125 -0.6(14) . . . . ?
C126 N123 N124 N125 173.4(10) . . . . ?
N123 N124 N125 C121 0.3(13) . . . . ?
C122 C121 N125 N124 0.0(14) . . . . ?
C12 C121 N125 N124 -177.6(10) . . . . ?
C122 N123 C126 C127 -124.0(13) . . . . ?
N124 N123 C126 C127 63.4(15) . . . . ?
N123 C126 C127 C132 33.1(13) . . . . ?
N123 C126 C127 C128 -146.9(9) . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C126 C127 C128 C129 179.9(10) . . . . ?
C132 C127 C128 Br11 177.7(7) . . . . ?
C126 C127 C128 Br11 -2.4(9) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
Br11 C128 C129 C130 -177.8(7) . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C126 C127 C132 C131 -179.9(9) . . . . ?
N15 C15 C151 N155 96.6(13) . . . . ?
N15 C15 C151 C152 -88.1(15) . . . . ?
N155 C151 C152 N153 -1.2(13) . . . . ?
C15 C151 C152 N153 -176.9(11) . . . . ?
C151 C152 N153 N154 0.7(14) . . . . ?
C151 C152 N153 C156 -175.0(11) . . . . ?
C152 N153 N154 N155 0.1(14) . . . . ?
C156 N153 N154 N155 176.1(10) . . . . ?
N153 N154 N155 C151 -0.9(13) . . . . ?
C152 C151 N155 N154 1.3(14) . . . . ?
C15 C151 N155 N154 177.4(10) . . . . ?
N154 N153 C156 C157 -80.9(14) . . . . ?
C152 N153 C156 C157 94.4(15) . . . . ?
N153 C156 C157 C162 -0.8(15) . . . . ?
N153 C156 C157 C158 177.0(9) . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C156 C157 C158 C159 -177.8(11) . . . . ?
C162 C157 C158 Br12 -177.6(9) . . . . ?
C156 C157 C158 Br12 4.7(11) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
Br12 C158 C159 C160 177.6(8) . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C159 C160 C161 C162 0.0 . . . . ?
C158 C157 C162 C161 0.0 . . . . ?
C156 C157 C162 C161 177.7(11) . . . . ?
C160 C161 C162 C157 0.0 . . . . ?
N25 C21 N22 C23 -0.2(13) . . . . ?
Au2 C21 N22 C23 179.1(8) . . . . ?
N25 C21 N22 C22 179.3(10) . . . . ?
Au2 C21 N22 C22 -1.4(16) . . . . ?
C21 N22 C23 C24 0.1(14) . . . . ?
C22 N22 C23 C24 -179.4(11) . . . . ?
N22 C23 C24 N25 0.1(14) . . . . ?
N22 C21 N25 C24 0.3(13) . . . . ?
Au2 C21 N25 C24 -179.0(9) . . . . ?
N22 C21 N25 C25 -177.3(10) . . . . ?
Au2 C21 N25 C25 3.4(17) . . . . ?
C23 C24 N25 C21 -0.3(14) . . . . ?
C23 C24 N25 C25 177.3(11) . . . . ?
C21 N25 C25 C251 -83.2(14) . . . . ?
C24 N25 C25 C251 99.6(14) . . . . ?
C21 N22 C22 C221 -56.8(15) . . . . ?
C23 N22 C22 C221 122.6(12) . . . . ?
N22 C22 C221 C222 -56.2(18) . . . . ?
N22 C22 C221 N225 120.5(12) . . . . ?
N225 C221 C222 N223 0.7(15) . . . . ?
C22 C221 C222 N223 177.6(12) . . . . ?
C221 C222 N223 N224 0.1(15) . . . . ?
C221 C222 N223 C226 175.5(15) . . . . ?
C222 N223 N224 N225 -0.9(15) . . . . ?
C226 N223 N224 N225 -176.9(13) . . . . ?
N223 N224 N225 C221 1.2(13) . . . . ?
C222 C221 N225 N224 -1.2(14) . . . . ?
C22 C221 N225 N224 -178.6(10) . . . . ?
C222 N223 C226 C227 23(2) . . . . ?
N224 N223 C226 C227 -161.7(11) . . . . ?
N223 C226 C227 C228 -83.9(14) . . . . ?
N223 C226 C227 C232 96.2(13) . . . . ?
C232 C227 C228 C229 0.0 . . . . ?
C226 C227 C228 C229 -179.8(9) . . . . ?
C232 C227 C228 Br21 -179.9(7) . . . . ?
C226 C227 C228 Br21 0.3(9) . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
Br21 C228 C229 C230 179.9(6) . . . . ?
C228 C229 C230 C231 0.0 . . . . ?
C229 C230 C231 C232 0.0 . . . . ?
C228 C227 C232 C231 0.0 . . . . ?
C226 C227 C232 C231 179.8(9) . . . . ?
C230 C231 C232 C227 0.0 . . . . ?
N25 C25 C251 N255 100.4(13) . . . . ?
N25 C25 C251 C252 -80.7(15) . . . . ?
N255 C251 C252 N253 -1.6(13) . . . . ?
C25 C251 C252 N253 179.3(12) . . . . ?
C251 C252 N253 N254 1.5(13) . . . . ?
C251 C252 N253 C256 -171.3(12) . . . . ?
C252 N253 N254 N255 -0.8(14) . . . . ?
C256 N253 N254 N255 172.6(11) . . . . ?
N253 N254 N255 C251 -0.3(14) . . . . ?
C252 C251 N255 N254 1.2(14) . . . . ?
C25 C251 N255 N254 -179.7(11) . . . . ?
N254 N253 C256 C257 -82.3(15) . . . . ?
C252 N253 C256 C257 90.0(15) . . . . ?
N253 C256 C257 C258 175.6(9) . . . . ?
N253 C256 C257 C262 -1.9(15) . . . . ?
C262 C257 C258 C259 0.0 . . . . ?
C256 C257 C258 C259 -177.4(11) . . . . ?
C262 C257 C258 Br22 -177.9(8) . . . . ?
C256 C257 C258 Br22 4.6(11) . . . . ?
C257 C258 C259 C260 0.0 . . . . ?
Br22 C258 C259 C260 177.9(8) . . . . ?
C258 C259 C260 C261 0.0 . . . . ?
C259 C260 C261 C262 0.0 . . . . ?
C260 C261 C262 C257 0.0 . . . . ?
C258 C257 C262 C261 0.0 . . . . ?
C256 C257 C262 C261 177.4(11) . . . . ?
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
-1.9837 8.4250 -0.1427 -0.7917 -0.4843 0.3724
-1.0204 8.0067 -7.8675 -0.3777 -0.9102 0.1700
-0.6761 1.8616 -12.3689 0.5221 -0.8529 -0.0090
0.6761 -1.8616 12.3689 -0.5221 0.8529 0.0090
-1.0307 -3.3284 -8.9780 0.9237 -0.3831 -0.0090
1.0307 3.3284 8.9780 -0.9237 0.3831 0.0090
-7.4428 2.1185 3.9095 0.0080 -0.0042 1.0000
1.0531 5.5627 5.8599 -0.9968 0.0789 0.0090
-0.9659 -7.2545 -2.1717 0.9724 0.2330 -0.0090
-0.7775 -8.2380 1.7255 0.8529 0.5221 -0.0090
-0.1691 8.5694 -5.0623 -0.6465 -0.7564 0.0995
7.4362 -2.0694 -4.0686 -0.0042 -0.0080 -1.0000
-0.1793 -7.7740 8.6380 0.3831 0.9237 -0.0090
-0.1720 6.3719 -10.9767 -0.0789 -0.9968 0.0090
-0.2287 -4.1178 12.5852 -0.2319 0.9685 0.0905
-0.4207 -3.4888 -9.2680 0.9199 -0.3816 -0.0905
0.4207 3.4888 9.2680 -0.9199 0.3816 0.0905
0.1350 -7.4799 -2.7328 0.9607 0.2300 -0.1555
-0.2453 7.4936 2.7859 -0.9584 -0.2294 0.1700
