#------------------------------------------------------------------------------
#$Date: 2022-02-05 01:52:17 +0200 (Sat, 05 Feb 2022) $
#$Revision: 272800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709433.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_7709433
loop_
_publ_author_name
'Nolan, Steven P.'
'Martynova, Ekaterina A.'
'Van Hecke, Kristof'
'Rizzolio, Flavio'
'Peng, Min'
'Cavarzenari, Enrico'
'Scattolin, Thomas'
_publ_section_title
;
 A simple synthetic entryway into new families of NHC-gold-amido complexes
 and their in vitro antitumor activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00239F
_journal_year                    2022
_chemical_formula_moiety         'C48 H53 Au N4'
_chemical_formula_sum            'C48 H53 Au N4'
_chemical_formula_weight         882.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.73610(10)
_cell_length_b                   18.81190(10)
_cell_length_c                   25.19810(10)
_cell_measurement_reflns_used    75690
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.8480
_cell_measurement_theta_min      3.0090
_cell_volume                     8407.34(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00-150.00  101
  2  ω      6.00  83.00   1.00    5.00    --   41.68 -99.00 150.00   77
  3  ω     27.00  98.00   1.00    5.00    --   41.68-125.00-120.00   71
  4  ω    103.00 178.00   1.00   18.00    --  106.01  77.00 -30.00   75
  5  ω    103.00 178.00   1.00   18.00    --  106.01  77.00   0.00   75
  6  ω     30.00 139.00   1.00   18.00    --  106.01 -77.00  90.00  109
  7  ω     30.00 134.00   1.00   18.00    --  106.01 -30.00 120.00  104
  8  ω     33.00 112.00   1.00   18.00    --  106.01-125.00  90.00   79
  9  ω    103.00 178.00   1.00   18.00    --  106.01 114.00 121.00   75
 10  ω    103.00 178.00   1.00   18.00    --  106.01  77.00-150.00   75
 11  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 -30.00  101
 12  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00  90.00  101
 13  ω    -21.00  74.00   1.00    5.00    --   41.68 -77.00 -30.00   95
 14  ω     33.00 112.00   1.00   18.00    --  106.01-125.00 -30.00   79
 15  ω     78.00 178.00   1.00   18.00    --  106.01  30.00 120.00  100
 16  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-180.00   98
 17  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -30.00  101
 18  ω     77.00 178.00   1.00   18.00    --  106.01  61.00  30.00  101
 19  ω     78.00 178.00   1.00   18.00    --  106.01  30.00 -60.00  100
 20  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 150.00  101
 21  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00  30.00  101
 22  ω   -115.00 -14.00   1.00    5.00    --  -41.68 -57.00 -90.00  101
 23  ω     77.00 178.00   1.00   18.00    --  106.01  61.00  60.00  101
 24  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 120.00  101
 25  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-150.00   98
 26  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -60.00  101
 27  ω     77.00 178.00   1.00   18.00    --  106.01  61.00   0.00  101
 28  ω     80.00 178.00   1.00   18.00    --  106.01  45.00-120.00   98
 29  ω    -87.00  -6.00   1.00    5.00    --  -41.68 125.00  30.00   81
 30  ω    -87.00  -6.00   1.00    5.00    --  -41.68 125.00-180.00   81
 31  ω      1.00 122.00   1.00    5.00    --   41.68  19.00  30.00  121
 32  ω     77.00 102.00   1.00   18.00    --  106.01  61.00  90.00   25
 33  ω     77.00 178.00   1.00   18.00    --  106.01  61.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242578000
_diffrn_orient_matrix_UB_12      0.0762437000
_diffrn_orient_matrix_UB_13      0.0143671000
_diffrn_orient_matrix_UB_21      0.0083574000
_diffrn_orient_matrix_UB_22      -0.0221720000
_diffrn_orient_matrix_UB_23      0.0585604000
_diffrn_orient_matrix_UB_31      0.0829703000
_diffrn_orient_matrix_UB_32      -0.0200889000
_diffrn_orient_matrix_UB_33      -0.0101127000
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            159999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.066
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (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            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'DCM/pentane slow diffusion'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.291(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         16900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+2.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                16209
_reflns_number_total             16900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00239f2.cif
_cod_data_source_block           em_109_2
_cod_database_code               7709433
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.709(5)
 0.291(5)
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:
 C31(H31), C34(H34), C43(H43), C46(H46), C53(H53), C61(H61), C70(H70), C74(H74)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C49(H49A,H49B), C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27),
  C28(H28), C29(H29), C39(H39), C40(H40), C41(H41), C58(H58), C59(H59),
 C60(H60), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a Litholoop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.724
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.28872(2) 0.93633(2) 0.65422(2) 0.01929(5) Uani 1 1 d . . . . .
N5 N 0.4294(2) 0.75519(18) 0.66806(15) 0.0200(8) Uani 1 1 d . . . . .
N6 N 0.3529(2) 0.84592(17) 0.64817(15) 0.0209(8) Uani 1 1 d . . . . .
N7 N 0.2355(2) 1.08452(17) 0.63070(14) 0.0228(7) Uani 1 1 d . . . . .
N8 N 0.1694(2) 1.03320(18) 0.69194(15) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.6206(3) 0.6751(3) 0.5285(2) 0.0354(12) Uani 1 1 d . . . . .
H1 H 0.660306 0.652921 0.509382 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5961(4) 0.6477(3) 0.5761(3) 0.0434(15) Uani 1 1 d . . . . .
H2 H 0.619139 0.605970 0.589938 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5381(3) 0.6802(3) 0.6044(2) 0.0349(12) Uani 1 1 d . . . . .
H3 H 0.522542 0.660743 0.637394 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5025(3) 0.7411(2) 0.58468(18) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.5278(3) 0.7677(3) 0.5364(2) 0.0344(12) Uani 1 1 d . . . . .
H5 H 0.504509 0.808890 0.522013 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5861(4) 0.7356(3) 0.5089(2) 0.0388(13) Uani 1 1 d . . . . .
H6 H 0.602602 0.755361 0.476255 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4425(3) 0.7752(2) 0.61596(17) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.3758(3) 0.7983(2) 0.68522(17) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.3441(3) 0.7913(2) 0.73915(19) 0.0239(10) Uani 1 1 d . . . . .
C10 C 0.3907(3) 0.7653(2) 0.77929(19) 0.0272(10) Uani 1 1 d . . . . .
H10 H 0.441760 0.754116 0.771665 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3630(3) 0.7555(3) 0.8303(2) 0.0347(12) Uani 1 1 d . . . . .
H11 H 0.395646 0.738926 0.857472 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2694(3) 0.8060(2) 0.7512(2) 0.0297(11) Uani 1 1 d . . . . .
H12 H 0.236846 0.824099 0.724485 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2421(4) 0.7942(2) 0.8020(2) 0.0392(14) Uani 1 1 d . . . . .
H13 H 0.190520 0.803138 0.809520 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2886(4) 0.7697(2) 0.8419(2) 0.0381(12) Uani 1 1 d . . . . .
H14 H 0.269678 0.762687 0.876728 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3955(3) 0.8312(2) 0.60362(17) 0.0199(9) Uani 1 1 d . . . . .
C16 C 0.3880(3) 0.8731(2) 0.55435(18) 0.0224(9) Uani 1 1 d . . . . .
C17 C 0.3487(4) 0.8460(3) 0.5107(2) 0.0338(12) Uani 1 1 d . . . . .
H17 H 0.322588 0.802034 0.513797 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3473(4) 0.8825(3) 0.4630(2) 0.0421(15) Uani 1 1 d . . . . .
H18 H 0.320738 0.863367 0.433597 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3846(3) 0.9469(3) 0.4581(2) 0.0354(12) Uani 1 1 d . . . . .
H19 H 0.384402 0.971472 0.425183 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4222(3) 0.9752(3) 0.5015(2) 0.0338(12) Uani 1 1 d . . . . .
H20 H 0.447060 1.019782 0.498430 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4238(3) 0.9389(3) 0.54941(19) 0.0284(10) Uani 1 1 d . . . . .
H21 H 0.449379 0.958879 0.578999 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2273(3) 1.0251(2) 0.65902(17) 0.0202(9) Uani 1 1 d . . . . .
C23 C 0.1265(3) 1.0989(2) 0.6801(2) 0.0278(10) Uani 1 1 d . . . . .
H23A H 0.110818 1.123701 0.712889 0.033 Uiso 1 1 calc R U . . .
H23B H 0.081615 1.088952 0.657952 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1848(3) 1.1406(2) 0.64999(19) 0.0252(9) Uani 1 1 d . . . . .
H24A H 0.161848 1.167214 0.620182 0.030 Uiso 1 1 calc R U . . .
H24B H 0.211657 1.174333 0.673523 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2925(3) 1.1035(2) 0.59325(18) 0.0264(10) Uani 1 1 d . . . . .
C26 C 0.3632(3) 1.1253(2) 0.6118(2) 0.0336(12) Uani 1 1 d . . . . .
C27 C 0.4127(4) 1.1519(3) 0.5733(3) 0.0464(16) Uani 1 1 d . . . . .
H27 H 0.461565 1.166825 0.583993 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3934(4) 1.1573(3) 0.5209(3) 0.0513(19) Uani 1 1 d . . . . .
H28 H 0.428341 1.176166 0.496056 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3228(4) 1.1353(3) 0.5042(2) 0.0461(16) Uani 1 1 d . . . . .
H29 H 0.309917 1.139274 0.467716 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2701(3) 1.1075(2) 0.5396(2) 0.0341(12) Uani 1 1 d . . . . .
C31 C 0.3853(3) 1.1240(3) 0.6698(3) 0.0399(13) Uani 1 1 d . . . . .
H31 H 0.342534 1.102163 0.689888 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3960(5) 1.1993(4) 0.6910(3) 0.061(2) Uani 1 1 d . . . . .
H32A H 0.439863 1.221082 0.673804 0.091 Uiso 1 1 calc R U . . .
H32B H 0.404241 1.197491 0.729434 0.091 Uiso 1 1 calc R U . . .
H32C H 0.350928 1.227560 0.683375 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4545(4) 1.0786(4) 0.6796(3) 0.0642(19) Uani 1 1 d . . . . .
H33A H 0.445510 1.030496 0.666091 0.096 Uiso 1 1 calc R U . . .
H33B H 0.464768 1.076528 0.717752 0.096 Uiso 1 1 calc R U . . .
H33C H 0.497843 1.099486 0.661203 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1932(3) 1.0829(3) 0.5224(2) 0.0366(12) Uani 1 1 d . . . . .
H34 H 0.158082 1.092520 0.552587 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1920(4) 1.0022(3) 0.5129(2) 0.0442(15) Uani 1 1 d . . . . .
H35A H 0.225343 0.990480 0.483109 0.066 Uiso 1 1 calc R U . . .
H35B H 0.140489 0.987059 0.504551 0.066 Uiso 1 1 calc R U . . .
H35C H 0.209463 0.977606 0.544884 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1613(5) 1.1219(3) 0.4739(3) 0.0558(19) Uani 1 1 d . . . . .
H36A H 0.161953 1.173272 0.480415 0.084 Uiso 1 1 calc R U . . .
H36B H 0.109341 1.106344 0.467545 0.084 Uiso 1 1 calc R U . . .
H36C H 0.192208 1.111090 0.442666 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1370(3) 0.9801(2) 0.72598(19) 0.0237(10) Uani 1 1 d . . . . .
C38 C 0.1583(3) 0.9799(2) 0.77951(19) 0.0279(11) Uani 1 1 d . . . . .
C39 C 0.1187(3) 0.9340(3) 0.81275(19) 0.0324(11) Uani 1 1 d . . . . .
H39 H 0.131282 0.932031 0.849365 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0614(3) 0.8911(3) 0.7937(2) 0.0352(13) Uani 1 1 d . . . . .
H40 H 0.033981 0.861617 0.817419 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0441(3) 0.8910(3) 0.7407(2) 0.0328(12) Uani 1 1 d . . . . .
H41 H 0.006341 0.859519 0.727816 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0808(3) 0.9361(2) 0.7055(2) 0.0281(10) Uani 1 1 d . . . . .
C43 C 0.0600(3) 0.9353(3) 0.6473(2) 0.0361(11) Uani 1 1 d . . . . .
H43 H 0.092996 0.970538 0.628754 0.043 Uiso 1 1 calc R U . . .
C44 C -0.0220(4) 0.9582(3) 0.6387(3) 0.0474(15) Uani 1 1 d . . . . .
H44A H -0.055713 0.924932 0.656859 0.071 Uiso 1 1 calc R U . . .
H44B H -0.033310 0.958318 0.600612 0.071 Uiso 1 1 calc R U . . .
H44C H -0.029342 1.006129 0.653069 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0749(4) 0.8620(3) 0.6223(3) 0.0467(15) Uani 1 1 d . . . . .
H45A H 0.128499 0.850171 0.625749 0.070 Uiso 1 1 calc R U . . .
H45B H 0.061085 0.863080 0.584650 0.070 Uiso 1 1 calc R U . . .
H45C H 0.044621 0.825933 0.640597 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2221(4) 1.0260(3) 0.7993(2) 0.0381(13) Uani 1 1 d . . . . .
H46 H 0.259700 1.031090 0.769953 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1936(5) 1.1006(3) 0.8141(2) 0.0529(19) Uani 1 1 d . . . . .
H47A H 0.234514 1.127509 0.830831 0.079 Uiso 1 1 calc R U . . .
H47B H 0.151293 1.096441 0.838859 0.079 Uiso 1 1 calc R U . . .
H47C H 0.176962 1.125406 0.781942 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2621(4) 0.9932(3) 0.8471(3) 0.0467(14) Uani 1 1 d . . . . .
H48A H 0.228084 0.993548 0.877774 0.070 Uiso 1 1 calc R U . . .
H48B H 0.307377 1.020915 0.855387 0.070 Uiso 1 1 calc R U . . .
H48C H 0.276433 0.944132 0.838859 0.070 Uiso 1 1 calc R U . . .
Au2 Au 0.23536(2) 0.42049(2) 0.67670(2) 0.01956(5) Uani 1 1 d . . . . .
N1 N 0.0836(2) 0.25908(19) 0.71832(15) 0.0217(8) Uani 1 1 d . . . . .
N2 N 0.1751(2) 0.32780(17) 0.68374(15) 0.0215(8) Uani 1 1 d . . . . .
N3 N 0.2688(2) 0.56957(18) 0.64088(14) 0.0246(8) Uani 1 1 d . . . . .
N4 N 0.3376(2) 0.53552(18) 0.70728(15) 0.0213(8) Uani 1 1 d . . . . .
C49 C 0.3646(3) 0.6080(2) 0.6973(2) 0.0279(11) Uani 1 1 d . . . . .
H49A H 0.416549 0.607858 0.683012 0.033 Uiso 1 1 calc R U . . .
H49B H 0.363189 0.637068 0.730076 0.033 Uiso 1 1 calc R U . . .
C50 C 0.3087(3) 0.6351(2) 0.6566(2) 0.0263(10) Uani 1 1 d . . . . .
H50A H 0.273671 0.670194 0.672360 0.032 Uiso 1 1 calc R U . . .
H50B H 0.334820 0.657043 0.625961 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2855(3) 0.5155(2) 0.67246(16) 0.0191(8) Uani 1 1 d . . . . .
C52 C 0.0693(5) 0.6624(3) 0.6611(3) 0.0561(18) Uani 1 1 d . . . . .
H52A H 0.106951 0.699602 0.654945 0.084 Uiso 1 1 calc R U . . .
H52B H 0.047499 0.668294 0.696612 0.084 Uiso 1 1 calc R U . . .
H52C H 0.029328 0.666052 0.634425 0.084 Uiso 1 1 calc R U . . .
C53 C 0.1070(3) 0.5893(3) 0.6572(2) 0.0343(11) Uani 1 1 d . . . . .
H53 H 0.148243 0.587325 0.684161 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0512(4) 0.5298(3) 0.6697(3) 0.0497(16) Uani 1 1 d . . . . .
H54A H 0.009129 0.531699 0.644474 0.075 Uiso 1 1 calc R U . . .
H54B H 0.031935 0.535837 0.705844 0.075 Uiso 1 1 calc R U . . .
H54C H 0.076644 0.483759 0.666708 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1423(3) 0.5790(2) 0.60276(19) 0.0298(10) Uani 1 1 d . . . . .
C56 C 0.2193(3) 0.5687(2) 0.59582(16) 0.0267(10) Uani 1 1 d . . . . .
C57 C 0.2523(3) 0.5627(2) 0.54508(18) 0.0309(11) Uani 1 1 d . . . . .
C58 C 0.2046(4) 0.5643(3) 0.50133(19) 0.0407(13) Uani 1 1 d . . . . .
H58 H 0.225197 0.559753 0.466703 0.049 Uiso 1 1 calc R U . . .
C59 C 0.1285(4) 0.5724(3) 0.5073(2) 0.0430(14) Uani 1 1 d . . . . .
H59 H 0.096988 0.573230 0.476893 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0968(3) 0.5793(3) 0.5574(2) 0.0383(12) Uani 1 1 d . . . . .
H60 H 0.043773 0.584260 0.560958 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3376(4) 0.5545(3) 0.5375(2) 0.0368(12) Uani 1 1 d . . . . .
H61 H 0.361707 0.555729 0.573367 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3555(5) 0.4829(4) 0.5123(3) 0.060(2) Uani 1 1 d . . . . .
H62A H 0.335129 0.444679 0.534573 0.089 Uiso 1 1 calc R U . . .
H62B H 0.410273 0.477346 0.509250 0.089 Uiso 1 1 calc R U . . .
H62C H 0.332633 0.480438 0.476973 0.089 Uiso 1 1 calc R U . . .
C63 C 0.3705(4) 0.6148(4) 0.5049(3) 0.0517(16) Uani 1 1 d . . . . .
H63A H 0.348368 0.614236 0.469263 0.078 Uiso 1 1 calc R U . . .
H63B H 0.425301 0.608836 0.502202 0.078 Uiso 1 1 calc R U . . .
H63C H 0.359236 0.660270 0.522120 0.078 Uiso 1 1 calc R U . . .
C64 C 0.3765(3) 0.4882(2) 0.74209(19) 0.0233(10) Uani 1 1 d . . . . .
C65 C 0.3546(3) 0.4857(2) 0.79522(19) 0.0262(10) Uani 1 1 d . . . . .
C66 C 0.3951(3) 0.4414(3) 0.8291(2) 0.0327(11) Uani 1 1 d . . . . .
H66 H 0.381567 0.438536 0.865504 0.039 Uiso 1 1 calc R U . . .
C67 C 0.4547(3) 0.4017(3) 0.8103(2) 0.0370(13) Uani 1 1 d . . . . .
H67 H 0.481990 0.371917 0.833966 0.044 Uiso 1 1 calc R U . . .
C68 C 0.4749(3) 0.4048(3) 0.7579(2) 0.0369(13) Uani 1 1 d . . . . .
H68 H 0.515770 0.376586 0.745627 0.044 Uiso 1 1 calc R U . . .
C69 C 0.4367(3) 0.4483(3) 0.7220(2) 0.0302(11) Uani 1 1 d . . . . .
C70 C 0.4596(3) 0.4510(3) 0.6641(2) 0.0390(13) Uani 1 1 d . . . . .
H70 H 0.427796 0.487631 0.646004 0.047 Uiso 1 1 calc R U . . .
C71 C 0.5423(4) 0.4730(4) 0.6580(3) 0.0577(18) Uani 1 1 d . . . . .
H71A H 0.550291 0.519118 0.675252 0.086 Uiso 1 1 calc R U . . .
H71B H 0.554831 0.476827 0.620238 0.086 Uiso 1 1 calc R U . . .
H71C H 0.574722 0.437229 0.674677 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4462(4) 0.3798(3) 0.6365(3) 0.0476(15) Uani 1 1 d . . . . .
H72A H 0.477101 0.343067 0.653508 0.071 Uiso 1 1 calc R U . . .
H72B H 0.460064 0.383689 0.599010 0.071 Uiso 1 1 calc R U . . .
H72C H 0.392821 0.366928 0.639468 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2190(4) 0.4820(3) 0.8242(3) 0.0490(15) Uani 1 1 d . . . . .
H73A H 0.202540 0.461024 0.790572 0.074 Uiso 1 1 calc R U . . .
H73B H 0.178297 0.511319 0.838868 0.074 Uiso 1 1 calc R U . . .
H73C H 0.231430 0.444021 0.849385 0.074 Uiso 1 1 calc R U . . .
C74 C 0.2877(3) 0.5276(2) 0.81487(18) 0.0288(10) Uani 1 1 d . . . . .
H74 H 0.274442 0.562849 0.786665 0.035 Uiso 1 1 calc R U . . .
C75 C 0.3076(3) 0.5696(3) 0.8649(2) 0.0385(12) Uani 1 1 d . . . . .
H75A H 0.317245 0.536484 0.894217 0.058 Uiso 1 1 calc R U . . .
H75B H 0.265576 0.600927 0.874312 0.058 Uiso 1 1 calc R U . . .
H75C H 0.352872 0.598163 0.858380 0.058 Uiso 1 1 calc R U . . .
C76 C 0.1461(3) 0.2963(2) 0.72820(17) 0.0198(9) Uani 1 1 d . . . . .
C77 C 0.1809(3) 0.2957(2) 0.78146(18) 0.0259(10) Uani 1 1 d . . . . .
C78 C 0.2584(3) 0.3009(2) 0.7883(2) 0.0326(12) Uani 1 1 d . . . . .
H78 H 0.290161 0.309355 0.758605 0.039 Uiso 1 1 calc R U . . .
C79 C 0.2897(4) 0.2936(3) 0.8389(2) 0.0407(14) Uani 1 1 d . . . . .
H79 H 0.342801 0.296287 0.843468 0.049 Uiso 1 1 calc R U . . .
C80 C 0.2433(4) 0.2825(3) 0.8827(2) 0.0444(16) Uani 1 1 d . . . . .
H80 H 0.264575 0.278040 0.917087 0.053 Uiso 1 1 calc R U . . .
C81 C 0.1665(4) 0.2781(3) 0.8760(2) 0.0394(14) Uani 1 1 d . . . . .
H81 H 0.134559 0.271158 0.905794 0.047 Uiso 1 1 calc R U . . .
C82 C 0.1357(3) 0.2839(2) 0.8253(2) 0.0303(11) Uani 1 1 d . . . . .
H82 H 0.082740 0.279576 0.820832 0.036 Uiso 1 1 calc R U . . .
C83 C 0.0718(3) 0.2664(2) 0.66453(17) 0.0207(9) Uani 1 1 d . . . . .
C84 C 0.1278(3) 0.3084(2) 0.64336(17) 0.0209(9) Uani 1 1 d . . . . .
C85 C 0.1472(3) 0.3262(2) 0.58790(18) 0.0248(10) Uani 1 1 d . . . . .
C86 C 0.2160(4) 0.3034(2) 0.5678(2) 0.0350(12) Uani 1 1 d . . . . .
H86 H 0.251697 0.281429 0.590603 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2324(4) 0.3128(3) 0.5143(2) 0.0478(16) Uani 1 1 d . . . . .
H87 H 0.279603 0.297294 0.500746 0.057 Uiso 1 1 calc R U . . .
C88 C 0.1816(5) 0.3441(3) 0.4813(2) 0.062(2) Uani 1 1 d . . . . .
H88 H 0.192374 0.348256 0.444513 0.074 Uiso 1 1 calc R U . . .
C89 C 0.1135(5) 0.3700(3) 0.5014(2) 0.0499(17) Uani 1 1 d . . . . .
H89 H 0.079078 0.393836 0.478641 0.060 Uiso 1 1 calc R U . . .
C90 C 0.0965(4) 0.3608(3) 0.5548(2) 0.0351(12) Uani 1 1 d . . . . .
H90 H 0.050162 0.378119 0.568613 0.042 Uiso 1 1 calc R U . . .
C91 C 0.0102(3) 0.2268(2) 0.63893(18) 0.0226(9) Uani 1 1 d . . . . .
C92 C -0.0508(3) 0.2046(2) 0.6698(2) 0.0286(10) Uani 1 1 d . . . . .
H92 H -0.052341 0.216247 0.706513 0.034 Uiso 1 1 calc R U . . .
C93 C -0.1092(3) 0.1657(3) 0.6473(2) 0.0355(12) Uani 1 1 d . . . . .
H93 H -0.150351 0.150832 0.668807 0.043 Uiso 1 1 calc R U . . .
C94 C -0.1082(3) 0.1483(3) 0.5941(2) 0.0356(12) Uani 1 1 d . . . . .
H94 H -0.148325 0.121687 0.578909 0.043 Uiso 1 1 calc R U . . .
C95 C -0.0481(3) 0.1700(3) 0.5629(2) 0.0349(12) Uani 1 1 d . . . . .
H95 H -0.047043 0.158325 0.526269 0.042 Uiso 1 1 calc R U . . .
C96 C 0.0107(3) 0.2089(3) 0.5850(2) 0.0288(11) Uani 1 1 d . . . . .
H96 H 0.051746 0.223341 0.563304 0.035 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'
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 -12 -2 0.0675
11 5 -1 0.0901
11 -4 -3 0.0494
-10 6 3 0.0680
-11 3 3 0.0525
2 -2 -16 0.0691
2 1 16 0.0606
-5 2 15 0.0505
-8 1 -12 0.0486
-4 11 3 0.1088
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
C22 Au1 N6 178.98(17) . . ?
C8 N5 C7 105.3(4) . . ?
C8 N6 Au1 131.5(3) . . ?
C8 N6 C15 105.2(4) . . ?
C15 N6 Au1 122.0(3) . . ?
C22 N7 C24 111.0(4) . . ?
C22 N7 C25 129.8(4) . . ?
C25 N7 C24 118.2(3) . . ?
C22 N8 C23 111.5(4) . . ?
C22 N8 C37 127.0(4) . . ?
C37 N8 C23 119.7(4) . . ?
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.7(5) . . ?
C6 C1 H1 120.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 119.6(4) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C7 123.0(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N5 C7 C4 120.7(4) . . ?
C15 C7 N5 108.6(4) . . ?
C15 C7 C4 130.5(4) . . ?
N5 C8 N6 113.3(4) . . ?
N5 C8 C9 121.4(4) . . ?
N6 C8 C9 125.3(4) . . ?
C10 C9 C8 118.3(5) . . ?
C12 C9 C8 123.2(5) . . ?
C12 C9 C10 118.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C14 C11 C10 120.6(5) . . ?
C14 C11 H11 119.7 . . ?
C9 C12 H12 119.9 . . ?
C9 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.4 . . ?
C11 C14 C13 118.9(5) . . ?
C11 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N6 C15 C16 121.8(4) . . ?
C7 C15 N6 107.5(4) . . ?
C7 C15 C16 130.6(4) . . ?
C17 C16 C15 120.7(4) . . ?
C21 C16 C15 120.5(4) . . ?
C21 C16 C17 118.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
N7 C22 Au1 127.4(3) . . ?
N8 C22 Au1 123.7(3) . . ?
N8 C22 N7 108.8(4) . . ?
N8 C23 H23A 111.6 . . ?
N8 C23 H23B 111.6 . . ?
N8 C23 C24 100.7(4) . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
N7 C24 C23 102.3(3) . . ?
N7 C24 H24A 111.3 . . ?
N7 C24 H24B 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 N7 119.2(4) . . ?
C26 C25 C30 123.7(5) . . ?
C30 C25 N7 116.6(5) . . ?
C25 C26 C31 123.3(5) . . ?
C27 C26 C25 115.8(6) . . ?
C27 C26 C31 120.8(6) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(7) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(6) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.0(5) . . ?
C29 C30 C25 116.4(6) . . ?
C29 C30 C34 122.6(5) . . ?
C26 C31 H31 107.4 . . ?
C26 C31 C32 110.9(5) . . ?
C26 C31 C33 112.0(6) . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C33 C31 C32 111.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.8 . . ?
C30 C34 C35 111.2(5) . . ?
C30 C34 C36 114.6(5) . . ?
C35 C34 H34 106.8 . . ?
C36 C34 H34 106.8 . . ?
C36 C34 C35 110.1(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N8 118.0(4) . . ?
C42 C37 N8 118.6(4) . . ?
C42 C37 C38 123.1(4) . . ?
C37 C38 C46 121.2(4) . . ?
C39 C38 C37 116.4(5) . . ?
C39 C38 C46 122.4(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C43 122.6(4) . . ?
C41 C42 C37 117.6(5) . . ?
C41 C42 C43 119.9(5) . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 111.4(5) . . ?
C42 C43 C45 111.3(5) . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 111.0(5) . . ?
C45 C43 H43 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 108.1 . . ?
C38 C46 C47 111.0(5) . . ?
C38 C46 C48 112.1(5) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 109.2(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 Au2 N2 174.60(17) . . ?
C76 N1 C83 104.9(4) . . ?
C76 N2 Au2 129.4(3) . . ?
C76 N2 C84 105.2(4) . . ?
C84 N2 Au2 118.8(3) . . ?
C51 N3 C50 111.9(4) . . ?
C51 N3 C56 127.1(4) . . ?
C56 N3 C50 121.0(3) . . ?
C51 N4 C49 112.2(4) . . ?
C51 N4 C64 124.4(4) . . ?
C64 N4 C49 121.8(4) . . ?
N4 C49 H49A 111.3 . . ?
N4 C49 H49B 111.3 . . ?
N4 C49 C50 102.5(4) . . ?
H49A C49 H49B 109.2 . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
N3 C50 C49 102.4(3) . . ?
N3 C50 H50A 111.3 . . ?
N3 C50 H50B 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
N3 C51 Au2 128.2(3) . . ?
N3 C51 N4 109.5(3) . . ?
N4 C51 Au2 121.8(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C52 C53 H53 107.9 . . ?
C54 C53 C52 111.2(5) . . ?
C54 C53 H53 107.9 . . ?
C55 C53 C52 110.7(5) . . ?
C55 C53 H53 107.9 . . ?
C55 C53 C54 111.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 122.4(4) . . ?
C56 C55 C60 117.7(5) . . ?
C60 C55 C53 119.9(5) . . ?
C55 C56 N3 120.0(4) . . ?
C55 C56 C57 122.2(4) . . ?
C57 C56 N3 117.6(5) . . ?
C56 C57 C61 122.1(4) . . ?
C58 C57 C56 117.6(5) . . ?
C58 C57 C61 120.3(5) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C57 C61 H61 107.9 . . ?
C62 C61 C57 110.3(5) . . ?
C62 C61 H61 107.9 . . ?
C63 C61 C57 111.8(5) . . ?
C63 C61 H61 107.9 . . ?
C63 C61 C62 110.8(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N4 118.4(4) . . ?
C65 C64 C69 122.8(4) . . ?
C69 C64 N4 118.7(4) . . ?
C64 C65 C74 121.1(4) . . ?
C66 C65 C64 117.7(5) . . ?
C66 C65 C74 121.2(5) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(5) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C70 122.3(5) . . ?
C68 C69 C64 116.8(5) . . ?
C68 C69 C70 120.8(5) . . ?
C69 C70 H70 108.0 . . ?
C69 C70 C71 111.2(6) . . ?
C69 C70 C72 111.5(5) . . ?
C71 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C72 C70 C71 110.0(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C65 C74 C73 112.9(4) . . ?
C65 C74 H74 107.4 . . ?
C65 C74 C75 111.0(4) . . ?
C73 C74 H74 107.4 . . ?
C73 C74 C75 110.5(5) . . ?
C75 C74 H74 107.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N1 C76 N2 112.8(4) . . ?
N1 C76 C77 120.8(4) . . ?
N2 C76 C77 126.2(4) . . ?
C78 C77 C76 121.7(5) . . ?
C82 C77 C76 119.1(5) . . ?
C82 C77 C78 119.0(5) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0(6) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(6) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(6) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 121.2(5) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
N1 C83 C91 119.6(4) . . ?
C84 C83 N1 109.2(4) . . ?
C84 C83 C91 131.0(4) . . ?
N2 C84 C83 107.9(4) . . ?
N2 C84 C85 120.0(4) . . ?
C83 C84 C85 131.7(4) . . ?
C86 C85 C84 118.7(4) . . ?
C86 C85 C90 119.7(5) . . ?
C90 C85 C84 121.5(5) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 119.9(6) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.6(7) . . ?
C88 C87 H87 119.7 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(6) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.7(6) . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 119.9(6) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C83 118.8(4) . . ?
C92 C91 C96 118.3(5) . . ?
C96 C91 C83 122.8(4) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.5(5) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.6 . . ?
C94 C93 C92 120.7(5) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(5) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(5) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.7(5) . . ?
C95 C96 H96 119.7 . . ?
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 N6 2.052(3) . ?
Au1 C22 1.998(4) . ?
N5 C7 1.385(6) . ?
N5 C8 1.321(6) . ?
N6 C8 1.357(6) . ?
N6 C15 1.381(6) . ?
N7 C22 1.335(5) . ?
N7 C24 1.470(6) . ?
N7 C25 1.427(6) . ?
N8 C22 1.329(6) . ?
N8 C23 1.481(5) . ?
N8 C37 1.436(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(8) . ?
C1 C6 1.382(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 C5 1.389(7) . ?
C4 C7 1.472(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C15 1.379(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.394(7) . ?
C9 C12 1.386(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(7) . ?
C11 H11 0.9500 . ?
C11 C14 1.376(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.477(6) . ?
C16 C17 1.399(7) . ?
C16 C21 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.400(8) . ?
C25 C30 1.410(7) . ?
C26 C27 1.400(8) . ?
C26 C31 1.514(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(8) . ?
C30 C34 1.504(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.525(8) . ?
C31 C33 1.515(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.537(7) . ?
C34 C36 1.535(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.401(7) . ?
C37 C42 1.395(7) . ?
C38 C39 1.394(7) . ?
C38 C46 1.510(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(7) . ?
C42 C43 1.514(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.532(8) . ?
C43 C45 1.539(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.537(8) . ?
C46 C48 1.529(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Au2 N2 2.053(3) . ?
Au2 C51 1.999(4) . ?
N1 C76 1.334(6) . ?
N1 C83 1.378(6) . ?
N2 C76 1.368(6) . ?
N2 C84 1.368(6) . ?
N3 C50 1.476(5) . ?
N3 C51 1.325(5) . ?
N3 C56 1.436(6) . ?
N4 C49 1.467(5) . ?
N4 C51 1.329(6) . ?
N4 C64 1.427(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.533(8) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(8) . ?
C53 C55 1.520(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.390(7) . ?
C55 C60 1.398(7) . ?
C56 C57 1.411(7) . ?
C57 C58 1.390(7) . ?
C57 C61 1.532(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(8) . ?
C60 H60 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.523(8) . ?
C61 C63 1.518(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.395(7) . ?
C64 C69 1.399(7) . ?
C65 C66 1.393(7) . ?
C65 C74 1.508(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(8) . ?
C69 C70 1.517(8) . ?
C70 H70 1.0000 . ?
C70 C71 1.531(9) . ?
C70 C72 1.527(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.509(8) . ?
C74 H74 1.0000 . ?
C74 C75 1.530(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.477(6) . ?
C77 C78 1.390(8) . ?
C77 C82 1.383(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.374(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.392(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(7) . ?
C83 C91 1.471(6) . ?
C84 C85 1.478(6) . ?
C85 C86 1.387(8) . ?
C85 C90 1.389(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.361(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.396(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.390(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.396(7) . ?
C91 C96 1.400(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.391(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.385(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(7) . ?
C96 H96 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N6 C8 N5 -166.6(3) . . . . ?
Au1 N6 C8 C9 15.5(7) . . . . ?
Au1 N6 C15 C7 168.4(3) . . . . ?
Au1 N6 C15 C16 -10.2(6) . . . . ?
N5 C7 C15 N6 -0.1(5) . . . . ?
N5 C7 C15 C16 178.3(5) . . . . ?
N5 C8 C9 C10 30.2(6) . . . . ?
N5 C8 C9 C12 -146.4(4) . . . . ?
N6 C8 C9 C10 -152.1(4) . . . . ?
N6 C8 C9 C12 31.4(7) . . . . ?
N6 C15 C16 C17 -103.4(6) . . . . ?
N6 C15 C16 C21 80.2(6) . . . . ?
N7 C25 C26 C27 -171.8(4) . . . . ?
N7 C25 C26 C31 5.3(7) . . . . ?
N7 C25 C30 C29 171.5(4) . . . . ?
N7 C25 C30 C34 -8.5(6) . . . . ?
N8 C23 C24 N7 22.7(5) . . . . ?
N8 C37 C38 C39 171.9(4) . . . . ?
N8 C37 C38 C46 -9.5(7) . . . . ?
N8 C37 C42 C41 -172.5(4) . . . . ?
N8 C37 C42 C43 8.4(7) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C7 -178.7(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C7 N5 10.8(7) . . . . ?
C3 C4 C7 C15 -174.2(5) . . . . ?
C4 C5 C6 C1 0.8(9) . . . . ?
C4 C7 C15 N6 -175.6(4) . . . . ?
C4 C7 C15 C16 2.8(9) . . . . ?
C5 C4 C7 N5 -167.2(5) . . . . ?
C5 C4 C7 C15 7.8(8) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C7 N5 C8 N6 -0.5(5) . . . . ?
C7 N5 C8 C9 177.5(4) . . . . ?
C7 C4 C5 C6 177.8(5) . . . . ?
C7 C15 C16 C17 78.3(7) . . . . ?
C7 C15 C16 C21 -98.1(6) . . . . ?
C8 N5 C7 C4 176.4(4) . . . . ?
C8 N5 C7 C15 0.4(5) . . . . ?
C8 N6 C15 C7 -0.2(5) . . . . ?
C8 N6 C15 C16 -178.8(4) . . . . ?
C8 C9 C10 C11 -177.9(4) . . . . ?
C8 C9 C12 C13 176.0(4) . . . . ?
C9 C10 C11 C14 1.7(7) . . . . ?
C9 C12 C13 C14 1.7(8) . . . . ?
C10 C9 C12 C13 -0.5(7) . . . . ?
C10 C11 C14 C13 -0.4(8) . . . . ?
C12 C9 C10 C11 -1.2(7) . . . . ?
C12 C13 C14 C11 -1.3(8) . . . . ?
C15 N6 C8 N5 0.4(5) . . . . ?
C15 N6 C8 C9 -177.5(4) . . . . ?
C15 C16 C17 C18 -174.3(5) . . . . ?
C15 C16 C21 C20 174.3(5) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C16 C21 C20 -2.1(8) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 1.2(9) . . . . ?
C19 C20 C21 C16 0.5(8) . . . . ?
C21 C16 C17 C18 2.1(8) . . . . ?
C22 N7 C24 C23 -19.8(5) . . . . ?
C22 N7 C25 C26 -77.4(6) . . . . ?
C22 N7 C25 C30 110.5(5) . . . . ?
C22 N8 C23 C24 -21.0(5) . . . . ?
C22 N8 C37 C38 98.9(6) . . . . ?
C22 N8 C37 C42 -87.2(6) . . . . ?
C23 N8 C22 Au1 -169.8(3) . . . . ?
C23 N8 C22 N7 9.5(5) . . . . ?
C23 N8 C37 C38 -97.7(6) . . . . ?
C23 N8 C37 C42 76.2(6) . . . . ?
C24 N7 C22 Au1 -173.7(3) . . . . ?
C24 N7 C22 N8 7.0(5) . . . . ?
C24 N7 C25 C26 89.9(5) . . . . ?
C24 N7 C25 C30 -82.3(5) . . . . ?
C25 N7 C22 Au1 -5.7(7) . . . . ?
C25 N7 C22 N8 175.0(5) . . . . ?
C25 N7 C24 C23 170.7(4) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C25 C26 C31 C32 -113.0(6) . . . . ?
C25 C26 C31 C33 121.9(6) . . . . ?
C25 C30 C34 C35 -83.8(6) . . . . ?
C25 C30 C34 C36 150.5(5) . . . . ?
C26 C25 C30 C29 -0.3(7) . . . . ?
C26 C25 C30 C34 179.8(4) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C26 C31 C32 64.0(7) . . . . ?
C27 C26 C31 C33 -61.1(7) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C25 0.4(8) . . . . ?
C28 C29 C30 C34 -179.7(5) . . . . ?
C29 C30 C34 C35 96.2(6) . . . . ?
C29 C30 C34 C36 -29.4(7) . . . . ?
C30 C25 C26 C27 -0.3(7) . . . . ?
C30 C25 C26 C31 176.9(4) . . . . ?
C31 C26 C27 C28 -176.5(5) . . . . ?
C37 N8 C22 Au1 -5.3(7) . . . . ?
C37 N8 C22 N7 174.0(4) . . . . ?
C37 N8 C23 C24 173.2(4) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C37 C38 C46 C47 86.9(6) . . . . ?
C37 C38 C46 C48 -150.6(5) . . . . ?
C37 C42 C43 C44 -117.8(5) . . . . ?
C37 C42 C43 C45 117.7(6) . . . . ?
C38 C37 C42 C41 1.0(7) . . . . ?
C38 C37 C42 C43 -178.1(5) . . . . ?
C38 C39 C40 C41 2.5(8) . . . . ?
C39 C38 C46 C47 -94.6(6) . . . . ?
C39 C38 C46 C48 27.9(7) . . . . ?
C39 C40 C41 C42 -3.2(8) . . . . ?
C40 C41 C42 C37 1.5(8) . . . . ?
C40 C41 C42 C43 -179.4(5) . . . . ?
C41 C42 C43 C44 63.1(6) . . . . ?
C41 C42 C43 C45 -61.3(7) . . . . ?
C42 C37 C38 C39 -1.6(7) . . . . ?
C42 C37 C38 C46 177.0(5) . . . . ?
C46 C38 C39 C40 -178.7(5) . . . . ?
Au2 N2 C76 N1 149.9(3) . . . . ?
Au2 N2 C76 C77 -35.6(6) . . . . ?
Au2 N2 C84 C83 -153.9(3) . . . . ?
Au2 N2 C84 C85 33.0(5) . . . . ?
N1 C76 C77 C78 147.0(5) . . . . ?
N1 C76 C77 C82 -27.6(6) . . . . ?
N1 C83 C84 N2 -0.1(5) . . . . ?
N1 C83 C84 C85 171.9(5) . . . . ?
N1 C83 C91 C92 23.5(6) . . . . ?
N1 C83 C91 C96 -154.8(4) . . . . ?
N2 C76 C77 C78 -27.1(7) . . . . ?
N2 C76 C77 C82 158.3(4) . . . . ?
N2 C84 C85 C86 56.1(6) . . . . ?
N2 C84 C85 C90 -128.3(5) . . . . ?
N3 C56 C57 C58 -177.9(4) . . . . ?
N3 C56 C57 C61 2.3(6) . . . . ?
N4 C49 C50 N3 -11.8(5) . . . . ?
N4 C64 C65 C66 -177.4(4) . . . . ?
N4 C64 C65 C74 4.6(7) . . . . ?
N4 C64 C69 C68 177.7(4) . . . . ?
N4 C64 C69 C70 -3.0(7) . . . . ?
C49 N4 C51 Au2 -178.1(3) . . . . ?
C49 N4 C51 N3 -4.7(5) . . . . ?
C49 N4 C64 C65 92.7(6) . . . . ?
C49 N4 C64 C69 -84.9(6) . . . . ?
C50 N3 C51 Au2 168.9(3) . . . . ?
C50 N3 C51 N4 -4.0(6) . . . . ?
C50 N3 C56 C55 -94.9(5) . . . . ?
C50 N3 C56 C57 80.3(5) . . . . ?
C51 N3 C50 C49 10.4(6) . . . . ?
C51 N3 C56 C55 85.7(6) . . . . ?
C51 N3 C56 C57 -99.0(6) . . . . ?
C51 N4 C49 C50 10.8(5) . . . . ?
C51 N4 C64 C65 -102.8(5) . . . . ?
C51 N4 C64 C69 79.6(6) . . . . ?
C52 C53 C55 C56 118.1(6) . . . . ?
C52 C53 C55 C60 -62.2(7) . . . . ?
C53 C55 C56 N3 -1.8(7) . . . . ?
C53 C55 C56 C57 -176.8(4) . . . . ?
C53 C55 C60 C59 177.8(5) . . . . ?
C54 C53 C55 C56 -117.9(5) . . . . ?
C54 C53 C55 C60 61.8(6) . . . . ?
C55 C56 C57 C58 -2.7(7) . . . . ?
C55 C56 C57 C61 177.4(5) . . . . ?
C56 N3 C50 C49 -169.0(4) . . . . ?
C56 N3 C51 Au2 -11.7(7) . . . . ?
C56 N3 C51 N4 175.3(4) . . . . ?
C56 C55 C60 C59 -2.5(8) . . . . ?
C56 C57 C58 C59 0.8(8) . . . . ?
C56 C57 C61 C62 116.2(6) . . . . ?
C56 C57 C61 C63 -120.0(5) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C58 C57 C61 C62 -63.7(7) . . . . ?
C58 C57 C61 C63 60.2(7) . . . . ?
C58 C59 C60 C55 0.7(9) . . . . ?
C60 C55 C56 N3 178.6(4) . . . . ?
C60 C55 C56 C57 3.5(7) . . . . ?
C61 C57 C58 C59 -179.3(5) . . . . ?
C64 N4 C49 C50 177.0(4) . . . . ?
C64 N4 C51 Au2 16.1(6) . . . . ?
C64 N4 C51 N3 -170.5(4) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C64 C65 C74 C73 104.2(6) . . . . ?
C64 C65 C74 C75 -131.0(5) . . . . ?
C64 C69 C70 C71 123.0(6) . . . . ?
C64 C69 C70 C72 -113.9(6) . . . . ?
C65 C64 C69 C68 0.2(7) . . . . ?
C65 C64 C69 C70 179.5(5) . . . . ?
C65 C66 C67 C68 -0.4(8) . . . . ?
C66 C65 C74 C73 -73.7(6) . . . . ?
C66 C65 C74 C75 51.1(6) . . . . ?
C66 C67 C68 C69 0.7(9) . . . . ?
C67 C68 C69 C64 -0.6(8) . . . . ?
C67 C68 C69 C70 -179.9(5) . . . . ?
C68 C69 C70 C71 -57.8(7) . . . . ?
C68 C69 C70 C72 65.3(7) . . . . ?
C69 C64 C65 C66 0.1(7) . . . . ?
C69 C64 C65 C74 -177.9(5) . . . . ?
C74 C65 C66 C67 178.0(5) . . . . ?
C76 N1 C83 C84 -0.3(5) . . . . ?
C76 N1 C83 C91 175.1(4) . . . . ?
C76 N2 C84 C83 0.3(5) . . . . ?
C76 N2 C84 C85 -172.8(4) . . . . ?
C76 C77 C78 C79 -174.2(4) . . . . ?
C76 C77 C82 C81 175.7(4) . . . . ?
C77 C78 C79 C80 -1.2(7) . . . . ?
C78 C77 C82 C81 0.9(7) . . . . ?
C78 C79 C80 C81 0.6(8) . . . . ?
C79 C80 C81 C82 0.8(8) . . . . ?
C80 C81 C82 C77 -1.6(8) . . . . ?
C82 C77 C78 C79 0.5(7) . . . . ?
C83 N1 C76 N2 0.5(5) . . . . ?
C83 N1 C76 C77 -174.4(4) . . . . ?
C83 C84 C85 C86 -115.1(6) . . . . ?
C83 C84 C85 C90 60.5(7) . . . . ?
C83 C91 C92 C93 -178.4(4) . . . . ?
C83 C91 C96 C95 178.5(5) . . . . ?
C84 N2 C76 N1 -0.5(5) . . . . ?
C84 N2 C76 C77 174.0(4) . . . . ?
C84 C83 C91 C92 -162.3(5) . . . . ?
C84 C83 C91 C96 19.3(7) . . . . ?
C84 C85 C86 C87 173.2(5) . . . . ?
C84 C85 C90 C89 -173.2(5) . . . . ?
C85 C86 C87 C88 -0.2(9) . . . . ?
C86 C85 C90 C89 2.4(8) . . . . ?
C86 C87 C88 C89 2.9(10) . . . . ?
C87 C88 C89 C90 -3.0(10) . . . . ?
C88 C89 C90 C85 0.3(9) . . . . ?
C90 C85 C86 C87 -2.5(7) . . . . ?
C91 C83 C84 N2 -174.7(4) . . . . ?
C91 C83 C84 C85 -2.7(8) . . . . ?
C91 C92 C93 C94 -0.1(8) . . . . ?
C92 C91 C96 C95 0.2(7) . . . . ?
C92 C93 C94 C95 0.0(8) . . . . ?
C93 C94 C95 C96 0.1(9) . . . . ?
C94 C95 C96 C91 -0.2(8) . . . . ?
C96 C91 C92 C93 0.0(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.709(5)
2 0.291(5)
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
-2.0674 -11.9179 -2.0083 -0.9877 0.1294 0.0882
10.6645 4.5291 -1.1356 0.5877 -0.0778 0.8053
10.6024 -4.2393 -2.8936 -0.1076 0.0132 0.9941
-9.7428 6.0775 3.0994 0.2716 -0.0347 -0.9618
-11.0630 2.7271 2.6769 -0.0220 0.0038 -0.9998
2.1160 -1.7290 -15.9090 -0.3091 -0.8756 0.3712
2.2185 0.6449 16.0271 0.3333 0.9428 0.0090
-4.6167 2.2665 14.6710 0.2716 0.7703 -0.5769
-7.7887 1.0650 -11.9636 -0.2796 -0.7893 -0.5466
-4.2908 11.0977 3.0452 0.7858 -0.1036 -0.6097
