#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:42:45 +0300 (Sun, 05 May 2024) $
#$Revision: 291503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132693.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_7132693
loop_
_publ_author_name
'Bernt, Felix'
'Leonhardt, Christopher M.'
'Schatz, Dominic'
'Wegner, Hermann A.'
_publ_section_title
;
 Synthesis and investigation of a meta[6]cycloparaphenylene gold(I)
 N-heterocyclic carbene complex.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3055
_journal_page_last               3058
_journal_paper_doi               10.1039/d3cc06225b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C57 H46 Au Br Cl8 N2'
_chemical_formula_weight         1319.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.815(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2999(5)
_cell_length_b                   14.4369(8)
_cell_length_c                   17.7726(9)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.45
_cell_volume                     2611.5(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CMOS-PHOTONIII-C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            125126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.153
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.059
_refine_diff_density_max         2.497
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0471
_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)+(0.0445P)²+20.3498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4793
_reflns_number_total             4990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06225b2.cif
_cod_data_source_block           DC23101
_cod_depositor_comments
'Adding full bibliography for 7132692--7132693.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7132693
_shelx_shelxl_version_number     2018/3
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.38861(3) 0.750000 0.13319(2) 0.02884(12) Uani 1 2 d S T P . .
Br1 Br 0.49775(10) 0.750000 0.02313(5) 0.0650(4) Uani 1 2 d S T P . .
Cl1 Cl 0.0067(3) 0.250000 0.27160(17) 0.0615(7) Uani 1 2 d S T P . .
Cl2 Cl 0.3902(2) 0.250000 0.20452(13) 0.0416(5) Uani 1 2 d S T P . .
N1 N 0.3536(6) 0.750000 0.2982(4) 0.0249(13) Uani 1 2 d S T P . .
N2 N 0.1678(7) 0.750000 0.2258(4) 0.0280(14) Uani 1 2 d S T P . .
C1 C 0.5303(8) 0.750000 0.4087(5) 0.0327(18) Uani 1 2 d S T P . .
C2 C 0.5427(6) 0.6660(4) 0.4473(3) 0.0326(13) Uani 1 1 d . . . . .
H2 H 0.541225 0.609557 0.419740 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5572(6) 0.6649(4) 0.5266(3) 0.0320(13) Uani 1 1 d . . . . .
C4 C 0.5582(9) 0.750000 0.5641(5) 0.0331(18) Uani 1 2 d S T P . .
H4 H 0.559481 0.750000 0.617687 0.040 Uiso 1 2 calc R U P . .
C5 C 0.5905(6) 0.5836(4) 0.5780(3) 0.0308(12) Uani 1 1 d . . . . .
C6 C 0.7064(6) 0.5329(4) 0.5770(3) 0.0335(13) Uani 1 1 d . . . . .
H6 H 0.744248 0.530153 0.531525 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7663(6) 0.4868(4) 0.6414(3) 0.0319(12) Uani 1 1 d . . . . .
H7 H 0.844214 0.452284 0.639389 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7136(6) 0.4902(4) 0.7099(3) 0.0288(12) Uani 1 1 d . . . . .
C9 C 0.5874(6) 0.5267(4) 0.7063(3) 0.0285(12) Uani 1 1 d . . . . .
H9 H 0.541878 0.519689 0.748555 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5274(6) 0.5731(4) 0.6418(3) 0.0312(12) Uani 1 1 d . . . . .
H10 H 0.441933 0.598270 0.641011 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7967(6) 0.4833(4) 0.7859(3) 0.0290(12) Uani 1 1 d . . . . .
C12 C 0.9299(6) 0.5070(4) 0.7937(3) 0.0331(13) Uani 1 1 d . . . . .
H12 H 0.977097 0.495473 0.752713 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9940(6) 0.5470(4) 0.8600(4) 0.0347(13) Uani 1 1 d . . . . .
H13 H 1.084287 0.562721 0.863351 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9290(6) 0.5650(4) 0.9222(3) 0.0315(12) Uani 1 1 d . . . . .
C15 C 0.8070(6) 0.5199(4) 0.9204(3) 0.0315(12) Uani 1 1 d . . . . .
H15 H 0.768768 0.516472 0.965661 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7418(6) 0.4807(4) 0.8544(3) 0.0308(12) Uani 1 1 d . . . . .
H16 H 0.659127 0.451669 0.854824 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9634(6) 0.6522(4) 0.9675(3) 0.0309(12) Uani 1 1 d . . . . .
C18 C 1.0797(5) 0.7024(4) 0.9630(3) 0.0321(12) Uani 1 1 d . . . . .
H18 H 1.158876 0.669868 0.959940 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8604(5) 0.7022(4) 0.9921(3) 0.0306(12) Uani 1 1 d . . . . .
H19 H 0.789909 0.669787 1.008880 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4975(8) 0.750000 0.3230(5) 0.0347(19) Uani 1 2 d S T P . .
H20A H 0.536307 0.805484 0.302425 0.042 Uiso 0.5 1 calc R U P . .
H20B H 0.536307 0.694516 0.302425 0.042 Uiso 0.5 1 calc R U P . .
C21 C 0.2588(8) 0.750000 0.3451(5) 0.0292(17) Uani 1 2 d S T P . .
H21 H 0.272986 0.750000 0.399197 0.035 Uiso 1 2 calc R U P . .
C22 C 0.1424(8) 0.750000 0.2993(5) 0.0284(17) Uani 1 2 d S T P . .
H22 H 0.058239 0.750000 0.314840 0.034 Uiso 1 2 calc R U P . .
C23 C 0.2978(8) 0.750000 0.2233(4) 0.0253(16) Uani 1 2 d S T P . .
C24 C 0.0659(8) 0.750000 0.1587(5) 0.0363(19) Uani 1 2 d S T P . .
H24A H 0.101821 0.724324 0.115133 0.054 Uiso 0.5 1 calc R U P . .
H24B H 0.036071 0.813607 0.147112 0.054 Uiso 0.5 1 calc R U P . .
H24C H -0.008437 0.712069 0.168758 0.054 Uiso 0.5 1 calc R U P . .
C31 C 0.1828(9) 0.250000 0.2802(5) 0.039(2) Uani 1 2 d S T P . .
H31A H 0.219456 0.305647 0.308365 0.047 Uiso 0.5 1 calc R U P . .
H31B H 0.219456 0.194353 0.308365 0.047 Uiso 0.5 1 calc R U P . .
C32 C 0.2173(9) 0.250000 0.2018(5) 0.042(2) Uani 1 2 d S T P . .
H32A H 0.179190 0.305493 0.174071 0.050 Uiso 0.5 1 calc R U P . .
H32B H 0.179190 0.194507 0.174070 0.050 Uiso 0.5 1 calc R U P . .
Cl11 Cl 0.2439(4) 0.3340(3) 0.7803(3) 0.0621(11) Uani 0.5 1 d . . P A 1
Cl12 Cl 0.1870(4) 0.4959(3) 0.6618(2) 0.0610(10) Uani 0.5 1 d . . P A 1
C25 C 0.2876(13) 0.4458(6) 0.8059(7) 0.045(4) Uani 0.5 1 d G . P A 1
C26 C 0.2587(14) 0.5179(9) 0.7542(5) 0.049(4) Uani 0.5 1 d G . P A 1
C27 C 0.2924(19) 0.6083(8) 0.7760(7) 0.057(11) Uani 0.5 1 d G . P A 1
H27 H 0.272632 0.657571 0.740688 0.068 Uiso 0.5 1 calc R U P A 1
C28 C 0.3550(15) 0.6266(5) 0.8495(7) 0.051(4) Uani 0.5 1 d G . P A 1
H28 H 0.378020 0.688372 0.864356 0.061 Uiso 0.5 1 calc R U P A 1
C29 C 0.3839(10) 0.5545(8) 0.9012(5) 0.044(3) Uani 0.5 1 d G . P A 1
H29 H 0.426659 0.567001 0.951373 0.053 Uiso 0.5 1 calc R U P A 1
C30 C 0.3502(13) 0.4641(6) 0.8794(6) 0.044(4) Uani 0.5 1 d G . P A 1
H30 H 0.369910 0.414829 0.914723 0.053 Uiso 0.5 1 calc R U P A 1
Cl21 Cl 0.1813(3) 0.3632(3) 0.6854(2) 0.0502(8) Uani 0.5 1 d . . P B 2
Cl22 Cl 0.1635(4) 0.5707(3) 0.6356(3) 0.0603(10) Uani 0.5 1 d . . P B 2
C35 C 0.2508(9) 0.4462(6) 0.7485(6) 0.044(3) Uani 0.5 1 d G . P B 2
C36 C 0.2416(13) 0.5382(7) 0.7253(6) 0.039(3) Uani 0.5 1 d G . P B 2
C37 C 0.2954(17) 0.6077(5) 0.7746(7) 0.046(8) Uani 0.5 1 d G . P B 2
H37 H 0.289174 0.670614 0.758714 0.055 Uiso 0.5 1 calc R U P B 2
C38 C 0.3584(13) 0.5852(7) 0.8471(6) 0.049(4) Uani 0.5 1 d G . P B 2
H38 H 0.395204 0.632676 0.880816 0.058 Uiso 0.5 1 calc R U P B 2
C39 C 0.3676(11) 0.4932(8) 0.8704(6) 0.049(4) Uani 0.5 1 d G . P B 2
H39 H 0.410660 0.477774 0.919925 0.059 Uiso 0.5 1 calc R U P B 2
C40 C 0.3138(11) 0.4237(6) 0.8211(7) 0.043(4) Uani 0.5 1 d G . P B 2
H40 H 0.320085 0.360811 0.836931 0.051 Uiso 0.5 1 calc R U P B 2
ClB Cl 0.9526(7) 0.8284(5) 0.4507(3) 0.105(2) Uani 0.5 1 d D U P C -3
CB C 0.9268(14) 0.749(3) 0.5216(10) 0.088(5) Uani 0.5 1 d D U P C -3
HBA H 0.954620 0.775619 0.572718 0.105 Uiso 0.5 1 calc R U P C -3
HBB H 0.832470 0.732354 0.516637 0.105 Uiso 0.5 1 calc R U P C -3
ClA Cl 1.1916(7) 0.6958(5) 0.5403(3) 0.0966(17) Uani 0.5 1 d D U P C -3
CA C 1.0182(19) 0.6518(18) 0.5099(15) 0.108(7) Uani 0.5 1 d D U P C -3
HAA H 1.004528 0.630939 0.456157 0.130 Uiso 0.5 1 calc R U P C -3
HAB H 0.997116 0.600331 0.542781 0.130 Uiso 0.5 1 calc R U P C -3
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Au1 Br1 179.7(2) . . ?
C23 N1 C21 111.0(7) . . ?
C23 N1 C20 122.9(6) . . ?
C21 N1 C20 126.1(7) . . ?
C23 N2 C22 111.5(7) . . ?
C23 N2 C24 124.5(7) . . ?
C22 N2 C24 124.0(7) . . ?
C2 C1 C2 121.5(8) 4_575 . ?
C2 C1 C20 119.2(4) 4_575 . ?
C2 C1 C20 119.2(4) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.6(6) . . ?
C2 C3 C5 127.3(5) . . ?
C4 C3 C5 114.5(5) . . ?
C3 C4 C3 123.2(8) 4_575 . ?
C3 C4 H4 118.4 4_575 . ?
C3 C4 H4 118.4 . . ?
C10 C5 C6 117.1(5) . . ?
C10 C5 C3 119.3(5) . . ?
C6 C5 C3 121.2(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 117.0(5) . . ?
C9 C8 C11 118.0(5) . . ?
C7 C8 C11 122.6(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C5 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12 C11 C16 115.9(5) . . ?
C12 C11 C8 119.4(5) . . ?
C16 C11 C8 122.1(5) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 115.3(6) . . ?
C13 C14 C17 118.3(5) . . ?
C15 C14 C17 122.2(5) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C19 C17 C18 116.2(6) . . ?
C19 C17 C14 117.9(5) . . ?
C18 C17 C14 122.0(5) . . ?
C18 C18 C17 120.8(4) 4_575 . ?
C18 C18 H18 119.6 4_575 . ?
C17 C18 H18 119.6 . . ?
C19 C19 C17 120.9(4) 4_575 . ?
C19 C19 H19 119.6 4_575 . ?
C17 C19 H19 119.6 . . ?
N1 C20 C1 111.1(7) . . ?
N1 C20 H20A 109.4 . . ?
C1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C1 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 N1 106.4(7) . . ?
C22 C21 H21 126.8 . . ?
N1 C21 H21 126.8 . . ?
C21 C22 N2 107.2(7) . . ?
C21 C22 H22 126.4 . . ?
N2 C22 H22 126.4 . . ?
N2 C23 N1 103.9(6) . . ?
N2 C23 Au1 128.6(6) . . ?
N1 C23 Au1 127.5(6) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C24 H24A 109.5(11) . 4_575 ?
H24A C24 H24A 44.4 . 4_575 ?
H24B C24 H24A 67.9 . 4_575 ?
H24C C24 H24A 139.1 . 4_575 ?
N2 C24 H24B 109.5(3) . 4_575 ?
H24A C24 H24B 67.9 . 4_575 ?
H24B C24 H24B 139.1 . 4_575 ?
H24C C24 H24B 44.5 . 4_575 ?
H24A C24 H24B 109.5 4_575 4_575 ?
N2 C24 H24C 109.5(14) . 4_575 ?
H24A C24 H24C 139.1 . 4_575 ?
H24B C24 H24C 44.4 . 4_575 ?
H24C C24 H24C 67.9 . 4_575 ?
H24A C24 H24C 109.5 4_575 4_575 ?
H24B C24 H24C 109.5 4_575 4_575 ?
C32 C31 Cl1 107.6(7) . . ?
C32 C31 H31A 110.2 . . ?
Cl1 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
Cl1 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 Cl2 110.9(6) . . ?
C31 C32 H32A 109.5 . . ?
Cl2 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
Cl2 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C25 Cl11 Cl11 160.0(5) . 4_565 ?
C26 C25 C30 120.0 . . ?
C26 C25 Cl11 120.5(8) . . ?
C30 C25 Cl11 119.5(8) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 Cl12 120.6(8) . . ?
C27 C26 Cl12 119.4(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 Cl21 118.0(7) . . ?
C40 C35 Cl21 122.0(7) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 Cl22 117.9(7) . . ?
C35 C36 Cl22 122.1(7) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
CA CB ClB 107.5(11) . . ?
CA CB HBA 110.2 . . ?
ClB CB HBA 110.2 . . ?
CA CB HBB 110.2 . . ?
ClB CB HBB 110.2 . . ?
HBA CB HBB 108.5 . . ?
CB CA ClA 101.7(18) . . ?
CB CA HAA 111.4 . . ?
ClA CA HAA 111.4 . . ?
CB CA HAB 111.4 . . ?
ClA CA HAB 111.4 . . ?
HAA CA HAB 109.3 . . ?
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 C23 1.975(7) . ?
Au1 Br1 2.4007(10) . ?
Cl1 C31 1.796(9) . ?
Cl2 C32 1.774(9) . ?
N1 C23 1.366(10) . ?
N1 C21 1.378(10) . ?
N1 C20 1.481(10) . ?
N2 C23 1.347(10) . ?
N2 C22 1.370(10) . ?
N2 C24 1.463(10) . ?
C1 C2 1.389(7) 4_575 ?
C1 C2 1.389(7) . ?
C1 C20 1.508(11) . ?
C2 C3 1.396(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 C5 1.494(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.399(8) . ?
C5 C6 1.403(9) . ?
C6 C7 1.386(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(8) . ?
C8 C11 1.488(8) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.400(8) . ?
C11 C16 1.419(8) . ?
C12 C13 1.386(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(8) . ?
C14 C17 1.508(9) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.406(8) . ?
C17 C18 1.412(8) . ?
C18 C18 1.376(13) 4_575 ?
C18 H18 0.9500 . ?
C19 C19 1.379(13) 4_575 ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.342(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.98(5) 4_575 ?
C24 H24B 0.980(15) 4_575 ?
C24 H24C 0.98(6) 4_575 ?
C31 C32 1.490(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl11 C25 1.718(9) . ?
Cl11 Cl11 2.425(7) 4_565 ?
Cl12 C26 1.725(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Cl21 C35 1.721(10) . ?
Cl22 C36 1.736(9) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
ClB CB 1.76(2) . ?
CB CA 1.72(4) . ?
CB HBA 0.9900 . ?
CB HBB 0.9900 . ?
ClA CA 1.90(2) . ?
CA HAA 0.9900 . ?
CA HAB 0.9900 . ?
