#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/30/7223070.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_7223070
loop_
_publ_author_name
'chen, zhao'
'yang, lan'
'Hu, Yuxuan'
'Wu, Di'
'Yin, Jun'
'Yu, Guang-Ao'
'Liu, Shenghua'
_publ_section_title
;
 Carbazole-Based Gold(I) Complexes with Alkyl Chains of Different Lengths:
 Tunable Solid-State Fluorescence, Aggregation-Induced Emission (AIE), and
 Reversible Mechanochromism Characteristics
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA19378H
_journal_year                    2015
_chemical_formula_sum            'C54.5 H33 Au2 Cl F10 N4 O2'
_chemical_formula_weight         1395.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.003(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.924(4)
_cell_length_b                   8.5750(11)
_cell_length_c                   40.421(5)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.25
_cell_volume                     9806(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            35964
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.117
_exptl_absorpt_correction_T_max  0.5798
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.000025(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+42.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                6405
_reflns_number_total             9571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19378h2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54.50 H33 Au2 Cl F10 N4 O2'
_cod_database_code               7223070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.382953(17) 0.11648(5) 0.074544(10) 0.07383(18) Uani 1 1 d .
Au2 Au 0.364116(15) 0.40102(5) 0.129085(9) 0.06785(17) Uani 1 1 d .
C1 C 0.3660(3) -0.0199(10) 0.1116(2) 0.057(2) Uani 1 1 d .
C2 C 0.3197(4) -0.0464(14) 0.1133(3) 0.083(3) Uani 1 1 d .
C3 C 0.3987(4) -0.0915(12) 0.1364(2) 0.068(3) Uani 1 1 d .
C4 C 0.3870(5) -0.1848(13) 0.1601(2) 0.074(3) Uani 1 1 d .
C5 C 0.3424(6) -0.2053(14) 0.1615(3) 0.089(4) Uani 1 1 d .
C6 C 0.3074(4) -0.1402(16) 0.1388(3) 0.088(4) Uani 1 1 d .
C7 C 0.3952(4) 0.2414(13) 0.0370(3) 0.083(3) Uani 1 1 d .
C8 C 0.3962(5) 0.3978(11) -0.0171(2) 0.075(3) Uani 1 1 d .
C9 C 0.3544(5) 0.4656(15) -0.0326(3) 0.085(3) Uani 1 1 d .
H9 H 0.3276 0.4528 -0.0235 0.101 Uiso 1 1 calc R
C10 C 0.3522(4) 0.5514(14) -0.0611(3) 0.080(3) Uani 1 1 d .
H10 H 0.3236 0.5941 -0.0722 0.096 Uiso 1 1 calc R
C11 C 0.3931(4) 0.5749(11) -0.0734(2) 0.061(2) Uani 1 1 d .
C12 C 0.4343(4) 0.5078(12) -0.0582(2) 0.072(3) Uani 1 1 d .
H12 H 0.4609 0.5215 -0.0674 0.086 Uiso 1 1 calc R
C13 C 0.4378(5) 0.4207(12) -0.0297(3) 0.078(3) Uani 1 1 d .
H13 H 0.4665 0.3778 -0.0188 0.093 Uiso 1 1 calc R
C14 C 0.3535(4) 0.7360(12) -0.1190(2) 0.068(3) Uani 1 1 d .
H14A H 0.3411 0.7999 -0.1030 0.082 Uiso 1 1 calc R
H14B H 0.3296 0.6603 -0.1287 0.082 Uiso 1 1 calc R
C15 C 0.3661(4) 0.8353(11) -0.1461(2) 0.070(3) Uani 1 1 d .
H15A H 0.3397 0.9037 -0.1550 0.084 Uiso 1 1 calc R
H15B H 0.3929 0.9001 -0.1363 0.084 Uiso 1 1 calc R
C16 C 0.4226(3) 0.6985(10) -0.1757(2) 0.055(2) Uani 1 1 d .
C17 C 0.4653(4) 0.7318(12) -0.1529(3) 0.079(3) Uani 1 1 d .
H17 H 0.4662 0.7883 -0.1331 0.094 Uiso 1 1 calc R
C18 C 0.5054(5) 0.6756(18) -0.1616(4) 0.109(5) Uani 1 1 d .
H18 H 0.5344 0.6975 -0.1475 0.131 Uiso 1 1 calc R
C19 C 0.5050(5) 0.5897(16) -0.1898(4) 0.101(4) Uani 1 1 d .
H19 H 0.5332 0.5502 -0.1939 0.121 Uiso 1 1 calc R
C20 C 0.4627(5) 0.5594(14) -0.2130(3) 0.090(4) Uani 1 1 d .
H20 H 0.4630 0.5048 -0.2328 0.108 Uiso 1 1 calc R
C21 C 0.4201(4) 0.6124(10) -0.2059(2) 0.062(2) Uani 1 1 d .
C22 C 0.3707(4) 0.6058(10) -0.2225(2) 0.063(2) Uani 1 1 d .
C23 C 0.3476(6) 0.5392(16) -0.2523(3) 0.101(4) Uani 1 1 d .
H23 H 0.3637 0.4784 -0.2652 0.121 Uiso 1 1 calc R
C24 C 0.2999(8) 0.566(2) -0.2623(4) 0.137(7) Uani 1 1 d .
H24 H 0.2841 0.5274 -0.2831 0.164 Uiso 1 1 calc R
C25 C 0.2751(6) 0.646(2) -0.2426(4) 0.127(6) Uani 1 1 d .
H25 H 0.2427 0.6587 -0.2501 0.152 Uiso 1 1 calc R
C26 C 0.2976(4) 0.7127(15) -0.2103(3) 0.087(3) Uani 1 1 d .
H26 H 0.2812 0.7654 -0.1963 0.104 Uiso 1 1 calc R
C27 C 0.3463(3) 0.6897(10) -0.2024(2) 0.054(2) Uani 1 1 d .
C28 C 0.3595(4) 0.5439(12) 0.0895(2) 0.073(3) Uani 1 1 d .
C29 C 0.3165(5) 0.6132(14) 0.0747(3) 0.087(4) Uani 1 1 d .
C30 C 0.3090(5) 0.7135(16) 0.0464(3) 0.095(4) Uani 1 1 d .
C31 C 0.3494(8) 0.7443(17) 0.0332(3) 0.123(7) Uani 1 1 d .
C32 C 0.3910(6) 0.6827(16) 0.0472(3) 0.097(4) Uani 1 1 d .
C33 C 0.3952(5) 0.5862(14) 0.0742(3) 0.085(3) Uani 1 1 d .
C34 C 0.3706(3) 0.2700(12) 0.1690(3) 0.068(3) Uani 1 1 d .
C35 C 0.3868(3) 0.1001(11) 0.2221(3) 0.063(2) Uani 1 1 d .
C36 C 0.3500(3) 0.0274(14) 0.2330(3) 0.076(3) Uani 1 1 d .
H36 H 0.3190 0.0401 0.2213 0.091 Uiso 1 1 calc R
C37 C 0.3600(3) -0.0642(14) 0.2616(2) 0.073(3) Uani 1 1 d .
H37 H 0.3355 -0.1143 0.2689 0.087 Uiso 1 1 calc R
C38 C 0.4051(3) -0.0832(11) 0.2794(2) 0.056(2) Uani 1 1 d .
C39 C 0.4412(3) -0.0086(11) 0.2686(2) 0.056(2) Uani 1 1 d .
H39 H 0.4720 -0.0178 0.2809 0.068 Uiso 1 1 calc R
C40 C 0.4317(3) 0.0812(11) 0.2393(2) 0.061(2) Uani 1 1 d .
H40 H 0.4564 0.1283 0.2315 0.074 Uiso 1 1 calc R
C41 C 0.4553(3) -0.1888(12) 0.3289(2) 0.060(2) Uani 1 1 d .
H41A H 0.4668 -0.0868 0.3372 0.072 Uiso 1 1 calc R
H41B H 0.4778 -0.2341 0.3169 0.072 Uiso 1 1 calc R
C42 C 0.4499(4) -0.2911(11) 0.3576(2) 0.064(2) Uani 1 1 d .
H42A H 0.4382 -0.3921 0.3488 0.077 Uiso 1 1 calc R
H42B H 0.4807 -0.3069 0.3722 0.077 Uiso 1 1 calc R
C43 C 0.4307(4) -0.1361(10) 0.4064(2) 0.059(2) Uani 1 1 d .
C44 C 0.4758(5) -0.0849(13) 0.4207(3) 0.088(4) Uani 1 1 d .
H44 H 0.5015 -0.1107 0.4113 0.105 Uiso 1 1 calc R
C45 C 0.4813(5) 0.0094(15) 0.4505(2) 0.094(4) Uani 1 1 d .
H45 H 0.5108 0.0476 0.4609 0.113 Uiso 1 1 calc R
C46 C 0.4416(7) 0.0425(17) 0.4635(3) 0.111(5) Uani 1 1 d .
H46 H 0.4454 0.0987 0.4836 0.133 Uiso 1 1 calc R
C47 C 0.3972(6) -0.0041(14) 0.4480(3) 0.091(4) Uani 1 1 d .
H47 H 0.3711 0.0265 0.4566 0.109 Uiso 1 1 calc R
C48 C 0.3912(4) -0.0974(11) 0.4194(2) 0.068(3) Uani 1 1 d .
C49 C 0.3510(4) -0.1664(12) 0.3969(3) 0.072(3) Uani 1 1 d .
C50 C 0.3024(6) -0.1628(19) 0.3956(5) 0.119(6) Uani 1 1 d .
H50 H 0.2899 -0.1117 0.4121 0.143 Uiso 1 1 calc R
C51 C 0.2728(6) -0.240(2) 0.3682(6) 0.140(7) Uani 1 1 d .
H51 H 0.2402 -0.2392 0.3665 0.168 Uiso 1 1 calc R
C52 C 0.2913(5) -0.3169(17) 0.3438(4) 0.112(5) Uani 1 1 d .
H52 H 0.2710 -0.3649 0.3259 0.134 Uiso 1 1 calc R
C53 C 0.3397(4) -0.3235(13) 0.3457(3) 0.081(3) Uani 1 1 d .
H53 H 0.3525 -0.3784 0.3299 0.097 Uiso 1 1 calc R
C54 C 0.3681(4) -0.2446(10) 0.3722(2) 0.060(2) Uani 1 1 d .
C55 C 0.2720(8) 0.220(2) 0.0266(4) 0.161(18) Uani 0.50 1 d PD
H55A H 0.2607 0.1597 0.0435 0.194 Uiso 0.50 1 calc PR
H55B H 0.3046 0.2511 0.0350 0.194 Uiso 0.50 1 calc PR
Cl1 Cl 0.2636(4) 0.1256(12) -0.0125(4) 0.311(5) Uani 1 1 d DU
F1 F 0.4457(2) -0.0722(9) 0.1363(2) 0.108(2) Uani 1 1 d .
F2 F 0.4222(3) -0.2533(9) 0.18435(17) 0.118(3) Uani 1 1 d .
F3 F 0.3310(3) -0.2976(9) 0.18565(15) 0.115(3) Uani 1 1 d .
F4 F 0.2616(3) -0.1620(11) 0.1380(2) 0.127(3) Uani 1 1 d .
F5 F 0.2852(3) 0.0177(10) 0.0911(2) 0.115(3) Uani 1 1 d .
F6 F 0.2768(3) 0.5853(9) 0.08629(19) 0.109(2) Uani 1 1 d .
F7 F 0.2679(4) 0.7772(11) 0.03389(19) 0.143(3) Uani 1 1 d .
F8 F 0.3443(4) 0.8422(11) 0.00637(17) 0.157(4) Uani 1 1 d .
F9 F 0.4285(4) 0.7185(11) 0.0330(2) 0.150(4) Uani 1 1 d .
F10 F 0.4401(3) 0.5310(10) 0.0878(2) 0.115(2) Uani 1 1 d .
N1 N 0.3989(4) 0.3074(10) 0.0126(2) 0.081(3) Uani 1 1 d .
N2 N 0.3778(3) 0.7441(9) -0.17421(17) 0.0606(19) Uani 1 1 d .
N3 N 0.3763(3) 0.1920(10) 0.19371(19) 0.063(2) Uani 1 1 d .
N4 N 0.4175(3) -0.2271(8) 0.37783(17) 0.0582(19) Uani 1 1 d .
O1 O 0.3948(2) 0.6599(8) -0.10258(15) 0.0679(17) Uani 1 1 d .
O2 O 0.4105(2) -0.1751(8) 0.30701(15) 0.0678(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C7 Au1 C1 176.0(4) .
C7 Au1 Au2 100.9(3) .
C1 Au1 Au2 80.8(2) .
C34 Au2 C28 177.1(4) .
C34 Au2 Au1 97.0(3) .
C28 Au2 Au1 85.1(3) .
C3 C1 C2 114.8(9) .
C3 C1 Au1 124.0(7) .
C2 C1 Au1 121.1(8) .
F5 C2 C1 120.4(10) .
F5 C2 C6 117.7(11) .
C1 C2 C6 121.9(11) .
C4 C3 F1 118.1(10) .
C4 C3 C1 123.3(10) .
F1 C3 C1 118.5(9) .
C5 C4 C3 120.3(10) .
C5 C4 F2 119.8(10) .
C3 C4 F2 119.8(11) .
C4 C5 C6 121.5(11) .
C4 C5 F3 119.9(12) .
C6 C5 F3 118.5(13) .
F4 C6 C5 124.4(12) .
F4 C6 C2 117.5(12) .
C5 C6 C2 118.0(11) .
N1 C7 Au1 173.1(10) .
C9 C8 C13 120.9(10) .
C9 C8 N1 120.4(11) .
C13 C8 N1 118.7(11) .
C10 C9 C8 119.9(11) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C9 C10 C11 119.3(11) .
C9 C10 H10 120.3 .
C11 C10 H10 120.3 .
C12 C11 C10 120.6(9) .
C12 C11 O1 115.2(9) .
C10 C11 O1 124.2(10) .
C11 C12 C13 121.6(11) .
C11 C12 H12 119.2 .
C13 C12 H12 119.2 .
C12 C13 C8 117.5(11) .
C12 C13 H13 121.2 .
C8 C13 H13 121.2 .
O1 C14 C15 107.5(8) .
O1 C14 H14A 110.2 .
C15 C14 H14A 110.2 .
O1 C14 H14B 110.2 .
C15 C14 H14B 110.2 .
H14A C14 H14B 108.5 .
N2 C15 C14 113.2(8) .
N2 C15 H15A 108.9 .
C14 C15 H15A 108.9 .
N2 C15 H15B 108.9 .
C14 C15 H15B 108.9 .
H15A C15 H15B 107.8 .
N2 C16 C17 128.5(9) .
N2 C16 C21 107.9(8) .
C17 C16 C21 123.5(10) .
C18 C17 C16 115.7(12) .
C18 C17 H17 122.1 .
C16 C17 H17 122.1 .
C19 C18 C17 123.3(13) .
C19 C18 H18 118.4 .
C17 C18 H18 118.4 .
C18 C19 C20 121.2(12) .
C18 C19 H19 119.4 .
C20 C19 H19 119.4 .
C19 C20 C21 119.1(11) .
C19 C20 H20 120.5 .
C21 C20 H20 120.5 .
C20 C21 C16 117.2(11) .
C20 C21 C22 135.9(10) .
C16 C21 C22 106.9(8) .
C23 C22 C27 121.1(11) .
C23 C22 C21 132.6(11) .
C27 C22 C21 106.3(8) .
C24 C23 C22 117.8(13) .
C24 C23 H23 121.1 .
C22 C23 H23 121.1 .
C25 C24 C23 121.9(14) .
C25 C24 H24 119.1 .
C23 C24 H24 119.0 .
C24 C25 C26 122.1(14) .
C24 C25 H25 119.0 .
C26 C25 H25 119.0 .
C27 C26 C25 113.3(12) .
C27 C26 H26 123.3 .
C25 C26 H26 123.3 .
N2 C27 C22 109.3(8) .
N2 C27 C26 127.1(10) .
C22 C27 C26 123.6(9) .
C33 C28 C29 112.6(11) .
C33 C28 Au2 126.8(10) .
C29 C28 Au2 120.6(9) .
F6 C29 C28 121.5(10) .
F6 C29 C30 113.1(13) .
C28 C29 C30 125.4(13) .
F7 C30 C31 122.3(13) .
F7 C30 C29 122.6(13) .
C31 C30 C29 115.0(14) .
C32 C31 F8 121.7(17) .
C32 C31 C30 120.9(11) .
F8 C31 C30 117.4(18) .
C31 C32 C33 120.5(14) .
C31 C32 F9 117.4(14) .
C33 C32 F9 122.1(16) .
C32 C33 C28 125.6(15) .
C32 C33 F10 116.7(13) .
C28 C33 F10 117.7(11) .
N3 C34 Au2 177.3(9) .
C40 C35 N3 121.4(9) .
C40 C35 C36 120.2(9) .
N3 C35 C36 118.4(9) .
C37 C36 C35 118.9(9) .
C37 C36 H36 120.5 .
C35 C36 H36 120.5 .
C38 C37 C36 121.6(9) .
C38 C37 H37 119.2 .
C36 C37 H37 119.2 .
O2 C38 C37 116.1(8) .
O2 C38 C39 124.9(8) .
C37 C38 C39 119.0(9) .
C38 C39 C40 120.0(8) .
C38 C39 H39 120.0 .
C40 C39 H39 120.0 .
C35 C40 C39 120.2(9) .
C35 C40 H40 119.9 .
C39 C40 H40 119.9 .
O2 C41 C42 107.7(8) .
O2 C41 H41A 110.2 .
C42 C41 H41A 110.2 .
O2 C41 H41B 110.2 .
C42 C41 H41B 110.2 .
H41A C41 H41B 108.5 .
N4 C42 C41 113.3(7) .
N4 C42 H42A 108.9 .
C41 C42 H42A 108.9 .
N4 C42 H42B 108.9 .
C41 C42 H42B 108.9 .
H42A C42 H42B 107.7 .
N4 C43 C44 126.9(9) .
N4 C43 C48 110.3(9) .
C44 C43 C48 122.8(10) .
C43 C44 C45 117.4(12) .
C43 C44 H44 121.3 .
C45 C44 H44 121.3 .
C46 C45 C44 118.6(13) .
C46 C45 H45 120.7 .
C44 C45 H45 120.7 .
C47 C46 C45 122.6(11) .
C47 C46 H46 118.7 .
C45 C46 H46 118.7 .
C46 C47 C48 119.4(12) .
C46 C47 H47 120.3 .
C48 C47 H47 120.3 .
C47 C48 C43 119.0(12) .
C47 C48 C49 134.8(11) .
C43 C48 C49 106.2(9) .
C54 C49 C50 119.6(13) .
C54 C49 C48 107.0(9) .
C50 C49 C48 133.3(13) .
C49 C50 C51 117.3(16) .
C49 C50 H50 121.4 .
C51 C50 H50 121.4 .
C52 C51 C50 121.3(15) .
C52 C51 H51 119.3 .
C50 C51 H51 119.3 .
C51 C52 C53 121.1(15) .
C51 C52 H52 119.4 .
C53 C52 H52 119.4 .
C54 C53 C52 116.9(13) .
C54 C53 H53 121.6 .
C52 C53 H53 121.6 .
C49 C54 C53 123.7(10) .
C49 C54 N4 109.7(9) .
C53 C54 N4 126.6(9) .
Cl1 C55 Cl1 95.7(10) 7
Cl1 C55 H55A 112.6 7
Cl1 C55 H55A 112.6 .
Cl1 C55 H55B 112.6 7
Cl1 C55 H55B 112.6 .
H55A C55 H55B 110.1 .
C55 Cl1 C55 84.3(10) 7
C7 N1 C8 170.9(13) .
C16 N2 C27 109.6(8) .
C16 N2 C15 123.9(8) .
C27 N2 C15 126.5(8) .
C34 N3 C35 175.3(10) .
C43 N4 C54 106.8(7) .
C43 N4 C42 125.5(9) .
C54 N4 C42 127.8(8) .
C11 O1 C14 117.8(7) .
C38 O2 C41 119.8(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C7 1.948(11) .
Au1 C1 2.038(9) .
Au1 Au2 3.4073(7) .
Au2 C34 1.942(11) .
Au2 C28 1.997(10) .
C1 C3 1.371(13) .
C1 C2 1.374(15) .
C2 F5 1.317(13) .
C2 C6 1.410(17) .
C3 C4 1.347(15) .
C3 F1 1.369(12) .
C4 C5 1.314(16) .
C4 F2 1.388(12) .
C5 C6 1.338(17) .
C5 F3 1.348(12) .
C6 F4 1.333(13) .
C7 N1 1.162(13) .
C8 C9 1.369(16) .
C8 C13 1.412(16) .
C8 N1 1.418(13) .
C9 C10 1.357(15) .
C9 H9 0.9300 .
C10 C11 1.391(14) .
C10 H10 0.9300 .
C11 C12 1.352(14) .
C11 O1 1.395(11) .
C12 C13 1.359(14) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O1 1.400(11) .
C14 C15 1.491(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N2 1.477(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N2 1.366(12) .
C16 C17 1.409(13) .
C16 C21 1.413(13) .
C17 C18 1.369(18) .
C17 H17 0.9300 .
C18 C19 1.35(2) .
C18 H18 0.9300 .
C19 C20 1.401(18) .
C19 H19 0.9300 .
C20 C21 1.400(15) .
C20 H20 0.9300 .
C21 C22 1.448(14) .
C22 C23 1.374(15) .
C22 C27 1.383(14) .
C23 C24 1.37(2) .
C23 H23 0.9300 .
C24 C25 1.37(2) .
C24 H24 0.9300 .
C25 C26 1.449(19) .
C25 H25 0.9300 .
C26 C27 1.392(14) .
C26 H26 0.9300 .
C27 N2 1.383(10) .
C28 C33 1.358(16) .
C28 C29 1.397(17) .
C29 F6 1.348(15) .
C29 C30 1.412(16) .
C30 F7 1.311(16) .
C30 C31 1.41(2) .
C31 C32 1.33(2) .
C31 F8 1.354(14) .
C32 C33 1.354(18) .
C32 F9 1.363(15) .
C33 F10 1.384(16) .
C34 N3 1.186(12) .
C35 C40 1.350(13) .
C35 N3 1.372(13) .
C35 C36 1.383(14) .
C36 C37 1.376(14) .
C36 H36 0.9300 .
C37 C38 1.362(13) .
C37 H37 0.9300 .
C38 O2 1.348(11) .
C38 C39 1.370(12) .
C39 C40 1.393(12) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O2 1.415(10) .
C41 C42 1.490(13) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N4 1.471(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N4 1.380(11) .
C43 C44 1.385(16) .
C43 C48 1.391(14) .
C44 C45 1.431(15) .
C44 H44 0.9300 .
C45 C46 1.388(18) .
C45 H45 0.9300 .
C46 C47 1.37(2) .
C46 H46 0.9300 .
C47 C48 1.387(15) .
C47 H47 0.9300 .
C48 C49 1.447(16) .
C49 C54 1.377(14) .
C49 C50 1.398(17) .
C50 C51 1.42(2) .
C50 H50 0.9300 .
C51 C52 1.38(2) .
C51 H51 0.9300 .
C52 C53 1.387(17) .
C52 H52 0.9300 .
C53 C54 1.383(14) .
C53 H53 0.9300 .
C54 N4 1.408(12) .
C55 Cl1 1.698(10) 7
C55 Cl1 1.747(10) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
Cl1 C55 1.698(10) 7
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_4
C7 Au1 Au2 C34 -164.6(4) . .
C1 Au1 Au2 C34 19.0(4) . .
C7 Au1 Au2 C28 13.4(5) . .
C1 Au1 Au2 C28 -163.0(4) . .
C7 Au1 C1 C3 146(6) . .
Au2 Au1 C1 C3 -98.1(8) . .
C7 Au1 C1 C2 -34(7) . .
Au2 Au1 C1 C2 81.8(8) . .
C3 C1 C2 F5 179.2(10) . .
Au1 C1 C2 F5 -0.7(15) . .
C3 C1 C2 C6 0.1(16) . .
Au1 C1 C2 C6 -179.9(9) . .
C2 C1 C3 C4 2.0(15) . .
Au1 C1 C3 C4 -178.1(8) . .
C2 C1 C3 F1 179.4(9) . .
Au1 C1 C3 F1 -0.6(13) . .
F1 C3 C4 C5 179.1(11) . .
C1 C3 C4 C5 -3.5(17) . .
F1 C3 C4 F2 2.4(15) . .
C1 C3 C4 F2 179.9(9) . .
C3 C4 C5 C6 2.8(19) . .
F2 C4 C5 C6 179.4(11) . .
C3 C4 C5 F3 -179.3(10) . .
F2 C4 C5 F3 -2.6(18) . .
C4 C5 C6 F4 177.0(12) . .
F3 C5 C6 F4 -1(2) . .
C4 C5 C6 C2 -1(2) . .
F3 C5 C6 C2 -178.8(11) . .
F5 C2 C6 F4 2.3(18) . .
C1 C2 C6 F4 -178.6(11) . .
F5 C2 C6 C5 -179.8(11) . .
C1 C2 C6 C5 -0.7(19) . .
C1 Au1 C7 N1 -10(15) . .
Au2 Au1 C7 N1 -126(9) . .
C13 C8 C9 C10 2.5(17) . .
N1 C8 C9 C10 -179.7(10) . .
C8 C9 C10 C11 -2.7(17) . .
C9 C10 C11 C12 2.8(16) . .
C9 C10 C11 O1 179.5(9) . .
C10 C11 C12 C13 -2.6(15) . .
O1 C11 C12 C13 -179.6(9) . .
C11 C12 C13 C8 2.3(15) . .
C9 C8 C13 C12 -2.2(15) . .
N1 C8 C13 C12 180.0(9) . .
O1 C14 C15 N2 69.3(10) . .
N2 C16 C17 C18 -177.4(10) . .
C21 C16 C17 C18 0.3(14) . .
C16 C17 C18 C19 -1.7(18) . .
C17 C18 C19 C20 3(2) . .
C18 C19 C20 C21 -3.3(18) . .
C19 C20 C21 C16 1.9(15) . .
C19 C20 C21 C22 179.9(10) . .
N2 C16 C21 C20 177.6(8) . .
C17 C16 C21 C20 -0.5(13) . .
N2 C16 C21 C22 -0.9(9) . .
C17 C16 C21 C22 -179.0(8) . .
C20 C21 C22 C23 1.4(19) . .
C16 C21 C22 C23 179.5(11) . .
C20 C21 C22 C27 -176.8(11) . .
C16 C21 C22 C27 1.3(10) . .
C27 C22 C23 C24 3.3(18) . .
C21 C22 C23 C24 -174.7(12) . .
C22 C23 C24 C25 -4(2) . .
C23 C24 C25 C26 2(3) . .
C24 C25 C26 C27 2(2) . .
C23 C22 C27 N2 -179.7(9) . .
C21 C22 C27 N2 -1.3(10) . .
C23 C22 C27 C26 0.4(15) . .
C21 C22 C27 C26 178.8(9) . .
C25 C26 C27 N2 177.3(10) . .
C25 C26 C27 C22 -2.8(16) . .
C34 Au2 C28 C33 67(10) . .
Au1 Au2 C28 C33 -68.6(9) . .
C34 Au2 C28 C29 -112(9) . .
Au1 Au2 C28 C29 111.8(8) . .
C33 C28 C29 F6 179.8(9) . .
Au2 C28 C29 F6 -0.6(14) . .
C33 C28 C29 C30 1.5(16) . .
Au2 C28 C29 C30 -178.8(9) . .
F6 C29 C30 F7 2.8(16) . .
C28 C29 C30 F7 -178.9(11) . .
F6 C29 C30 C31 -179.2(10) . .
C28 C29 C30 C31 -0.8(17) . .
F7 C30 C31 C32 177.3(12) . .
C29 C30 C31 C32 -0.7(18) . .
F7 C30 C31 F8 -0.8(18) . .
C29 C30 C31 F8 -178.8(10) . .
F8 C31 C32 C33 179.5(10) . .
C30 C31 C32 C33 1(2) . .
F8 C31 C32 F9 -1.8(19) . .
C30 C31 C32 F9 -179.8(10) . .
C31 C32 C33 C28 -0.7(19) . .
F9 C32 C33 C28 -179.4(10) . .
C31 C32 C33 F10 -178.2(11) . .
F9 C32 C33 F10 3.1(16) . .
C29 C28 C33 C32 -0.8(16) . .
Au2 C28 C33 C32 179.6(9) . .
C29 C28 C33 F10 176.7(9) . .
Au2 C28 C33 F10 -2.9(14) . .
C28 Au2 C34 N3 -39(26) . .
Au1 Au2 C34 N3 97(21) . .
C40 C35 C36 C37 -0.1(16) . .
N3 C35 C36 C37 -179.5(10) . .
C35 C36 C37 C38 0.7(18) . .
C36 C37 C38 O2 179.7(10) . .
C36 C37 C38 C39 0.4(16) . .
O2 C38 C39 C40 178.7(9) . .
C37 C38 C39 C40 -2.0(14) . .
N3 C35 C40 C39 177.9(9) . .
C36 C35 C40 C39 -1.6(15) . .
C38 C39 C40 C35 2.6(14) . .
O2 C41 C42 N4 -61.9(10) . .
N4 C43 C44 C45 179.8(9) . .
C48 C43 C44 C45 1.2(14) . .
C43 C44 C45 C46 0.7(16) . .
C44 C45 C46 C47 -4(2) . .
C45 C46 C47 C48 5(2) . .
C46 C47 C48 C43 -2.5(15) . .
C46 C47 C48 C49 -179.6(11) . .
N4 C43 C48 C47 -179.1(8) . .
C44 C43 C48 C47 -0.3(14) . .
N4 C43 C48 C49 -1.3(10) . .
C44 C43 C48 C49 177.5(9) . .
C47 C48 C49 C54 178.4(10) . .
C43 C48 C49 C54 1.1(10) . .
C47 C48 C49 C50 1(2) . .
C43 C48 C49 C50 -176.6(12) . .
C54 C49 C50 C51 -0.6(18) . .
C48 C49 C50 C51 176.9(12) . .
C49 C50 C51 C52 0(2) . .
C50 C51 C52 C53 1(2) . .
C51 C52 C53 C54 -2.6(19) . .
C50 C49 C54 C53 -0.8(15) . .
C48 C49 C54 C53 -178.9(9) . .
C50 C49 C54 N4 177.6(9) . .
C48 C49 C54 N4 -0.6(10) . .
C52 C53 C54 C49 2.4(15) . .
C52 C53 C54 N4 -175.7(10) . .
Cl1 C55 Cl1 C55 0.000(1) 7 7
Au1 C7 N1 C8 68(12) . .
C9 C8 N1 C7 -12(7) . .
C13 C8 N1 C7 166(6) . .
C17 C16 N2 C27 178.1(9) . .
C21 C16 N2 C27 0.1(9) . .
C17 C16 N2 C15 -2.7(14) . .
C21 C16 N2 C15 179.3(8) . .
C22 C27 N2 C16 0.7(10) . .
C26 C27 N2 C16 -179.4(9) . .
C22 C27 N2 C15 -178.4(8) . .
C26 C27 N2 C15 1.5(15) . .
C14 C15 N2 C16 -92.1(11) . .
C14 C15 N2 C27 86.9(11) . .
Au2 C34 N3 C35 -33(30) . .
C40 C35 N3 C34 22(13) . .
C36 C35 N3 C34 -159(12) . .
C44 C43 N4 C54 -177.8(9) . .
C48 C43 N4 C54 1.0(9) . .
C44 C43 N4 C42 2.0(14) . .
C48 C43 N4 C42 -179.3(8) . .
C49 C54 N4 C43 -0.2(9) . .
C53 C54 N4 C43 178.1(9) . .
C49 C54 N4 C42 -180.0(8) . .
C53 C54 N4 C42 -1.6(14) . .
C41 C42 N4 C43 -92.7(10) . .
C41 C42 N4 C54 87.0(11) . .
C12 C11 O1 C14 -178.2(8) . .
C10 C11 O1 C14 4.9(13) . .
C15 C14 O1 C11 172.2(7) . .
C37 C38 O2 C41 -173.7(9) . .
C39 C38 O2 C41 5.6(13) . .
C42 C41 O2 C38 177.5(8) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139201131
