#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:18:02 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127705.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_7127705
loop_
_publ_author_name
'Sumida, Akifumi'
'Kobayashi, Ryosuke'
'Yumura, Takashi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Dibenzoarsacrowns: an experimental and computational study on the
 coordination behaviors.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2013
_journal_page_last               2016
_journal_paper_doi               10.1039/d0cc07191a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C22 H21 As Au Cl O3'
_chemical_formula_sum            'C22 H21 As Au Cl O3'
_chemical_formula_weight         640.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.097(3)
_cell_angle_beta                 102.500(9)
_cell_angle_gamma                110.848(8)
_cell_formula_units_Z            2
_cell_length_a                   8.795(6)
_cell_length_b                   10.171(7)
_cell_length_c                   13.223(9)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      5.59
_cell_volume                     1064.8(13)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11142
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         5.586
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.96
_refine_diff_density_min         -3.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                3965
_reflns_number_total             4832
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0cc07191a2.cif
_cod_data_source_block           '[AuCl(1)]'
_cod_depositor_comments
'Adding full bibliography for 7127700--7127710.cif.'
_cod_database_code               7127705
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.24166(3) 0.16361(2) 0.30084(2) 0.01120(8) Uani 1 2 d . . .
As1 As 0.12881(7) 0.29312(6) 0.19043(4) 0.00911(13) Uani 1 2 d . . .
Cl1 Cl 0.35967(17) 0.04016(16) 0.40819(11) 0.0152(3) Uani 1 2 d . . .
O1 O -0.1505(5) 0.1180(4) 0.2934(3) 0.0129(8) Uani 1 2 d . . .
O2 O 0.0328(5) 0.3398(5) 0.4662(3) 0.0230(10) Uani 1 2 d . . .
O3 O 0.2856(5) 0.4912(4) 0.3811(3) 0.0210(10) Uani 1 2 d . . .
C1 C -0.0757(6) 0.3158(6) 0.2021(4) 0.0090(11) Uani 1 2 d . . .
C2 C -0.1131(7) 0.4273(6) 0.1598(4) 0.0148(13) Uani 1 2 d . . .
C3 C -0.2582(7) 0.4478(7) 0.1655(4) 0.0160(13) Uani 1 2 d . . .
C4 C -0.3706(7) 0.3544(6) 0.2106(4) 0.0162(13) Uani 1 2 d . . .
C5 C -0.3361(7) 0.2450(6) 0.2536(4) 0.0140(12) Uani 1 2 d . . .
C6 C -0.1863(7) 0.2265(6) 0.2509(4) 0.0105(12) Uani 1 2 d . . .
C7 C -0.1673(7) 0.1018(7) 0.3992(4) 0.0184(13) Uani 1 2 d . . .
C8 C -0.0054(7) 0.1954(7) 0.4799(4) 0.0199(14) Uani 1 2 d . . .
C9 C 0.1914(8) 0.4358(8) 0.5303(5) 0.0338(18) Uani 1 2 d . . .
C10 C 0.2634(8) 0.5560(7) 0.4736(5) 0.0271(16) Uani 1 2 d . . .
C11 C 0.3337(7) 0.5701(7) 0.3061(4) 0.0148(13) Uani 1 2 d . . .
C12 C 0.4291(7) 0.7143(7) 0.3236(5) 0.0201(14) Uani 1 2 d . . .
C13 C 0.4723(7) 0.7775(7) 0.2381(5) 0.0250(15) Uani 1 2 d . . .
C14 C 0.4234(7) 0.6989(7) 0.1387(5) 0.0232(15) Uani 1 2 d . . .
C15 C 0.3241(7) 0.5522(7) 0.1210(5) 0.0157(13) Uani 1 2 d . . .
C16 C 0.2789(7) 0.4896(6) 0.2046(4) 0.0142(12) Uani 1 2 d . . .
C17 C 0.0904(7) 0.2223(6) 0.0440(4) 0.0115(12) Uani 1 2 d . . .
C18 C 0.1928(7) 0.1546(6) 0.0178(4) 0.0162(13) Uani 1 2 d . . .
C19 C 0.1781(7) 0.1094(7) -0.0864(5) 0.0191(14) Uani 1 2 d . . .
C20 C 0.0607(7) 0.1307(7) -0.1651(5) 0.0198(14) Uani 1 2 d . . .
C21 C -0.0437(8) 0.1944(7) -0.1393(5) 0.0228(15) Uani 1 2 d . . .
C22 C -0.0300(7) 0.2407(6) -0.0357(4) 0.0167(13) Uani 1 2 d . . .
H2 H -0.03872 0.4881 0.12737 0.0178 Uiso 1 2 calc R . .
H3 H -0.27992 0.52362 0.13926 0.0192 Uiso 1 2 calc R . .
H4 H -0.4708 0.36518 0.21219 0.0194 Uiso 1 2 calc R . .
H5 H -0.41248 0.18335 0.28435 0.0168 Uiso 1 2 calc R . .
H7A H -0.19381 0.00288 0.40787 0.0220 Uiso 1 2 calc R . .
H7B H -0.25913 0.12775 0.4102 0.0220 Uiso 1 2 calc R . .
H8A H -0.01872 0.18443 0.55008 0.0239 Uiso 1 2 calc R . .
H8B H 0.08592 0.16718 0.47113 0.0239 Uiso 1 2 calc R . .
H9A H 0.26757 0.38631 0.54616 0.0405 Uiso 1 2 calc R . .
H9B H 0.17769 0.47292 0.59589 0.0405 Uiso 1 2 calc R . .
H10A H 0.18683 0.60463 0.45531 0.0325 Uiso 1 2 calc R . .
H10B H 0.37041 0.62436 0.51692 0.0325 Uiso 1 2 calc R . .
H12 H 0.46362 0.76788 0.39027 0.0241 Uiso 1 2 calc R . .
H13 H 0.53564 0.87485 0.24829 0.0299 Uiso 1 2 calc R . .
H14 H 0.45629 0.74319 0.08351 0.0278 Uiso 1 2 calc R . .
H15 H 0.28962 0.4987 0.05424 0.0189 Uiso 1 2 calc R . .
H18 H 0.27115 0.13978 0.07056 0.0194 Uiso 1 2 calc R . .
H19 H 0.24696 0.06486 -0.10368 0.0229 Uiso 1 2 calc R . .
H20 H 0.05224 0.10215 -0.23514 0.0238 Uiso 1 2 calc R . .
H21 H -0.12419 0.20629 -0.19226 0.0274 Uiso 1 2 calc R . .
H22 H -0.1005 0.28391 -0.01916 0.0201 Uiso 1 2 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Au1 Cl1 178.34(4) yes . . .
Au1 As1 C1 120.23(17) yes . . .
Au1 As1 C16 113.34(18) yes . . .
Au1 As1 C17 112.2(2) yes . . .
C1 As1 C16 101.0(3) yes . . .
C1 As1 C17 105.5(2) yes . . .
C16 As1 C17 102.6(2) yes . . .
C6 O1 C7 117.5(5) yes . . .
C8 O2 C9 114.0(5) yes . . .
C10 O3 C11 120.4(5) yes . . .
As1 C1 C2 118.8(4) yes . . .
As1 C1 C6 122.1(5) yes . . .
C2 C1 C6 119.0(6) yes . . .
C1 C2 C3 121.2(5) yes . . .
C2 C3 C4 119.1(6) yes . . .
C3 C4 C5 120.8(6) yes . . .
C4 C5 C6 120.3(5) yes . . .
O1 C6 C1 119.6(6) yes . . .
O1 C6 C5 120.8(5) yes . . .
C1 C6 C5 119.6(6) yes . . .
O1 C7 C8 110.7(5) yes . . .
O2 C8 C7 109.1(5) yes . . .
O2 C9 C10 109.3(5) yes . . .
O3 C10 C9 105.4(6) yes . . .
O3 C11 C12 125.5(5) yes . . .
O3 C11 C16 113.6(5) yes . . .
C12 C11 C16 120.9(6) yes . . .
C11 C12 C13 118.0(5) yes . . .
C12 C13 C14 121.7(6) yes . . .
C13 C14 C15 120.1(6) yes . . .
C14 C15 C16 118.5(5) yes . . .
As1 C16 C11 115.9(4) yes . . .
As1 C16 C15 123.2(4) yes . . .
C11 C16 C15 120.7(5) yes . . .
As1 C17 C18 117.6(4) yes . . .
As1 C17 C22 122.9(5) yes . . .
C18 C17 C22 119.4(5) yes . . .
C17 C18 C19 120.2(6) yes . . .
C18 C19 C20 120.0(7) yes . . .
C19 C20 C21 119.9(6) yes . . .
C20 C21 C22 120.8(6) yes . . .
C17 C22 C21 119.7(7) yes . . .
C1 C2 H2 119.407 no . . .
C3 C2 H2 119.411 no . . .
C2 C3 H3 120.455 no . . .
C4 C3 H3 120.446 no . . .
C3 C4 H4 119.613 no . . .
C5 C4 H4 119.607 no . . .
C4 C5 H5 119.869 no . . .
C6 C5 H5 119.870 no . . .
O1 C7 H7A 109.508 no . . .
O1 C7 H7B 109.504 no . . .
C8 C7 H7A 109.503 no . . .
C8 C7 H7B 109.508 no . . .
H7A C7 H7B 108.069 no . . .
O2 C8 H8A 109.866 no . . .
O2 C8 H8B 109.864 no . . .
C7 C8 H8A 109.864 no . . .
C7 C8 H8B 109.865 no . . .
H8A C8 H8B 108.285 no . . .
O2 C9 H9A 109.805 no . . .
O2 C9 H9B 109.810 no . . .
C10 C9 H9A 109.809 no . . .
C10 C9 H9B 109.805 no . . .
H9A C9 H9B 108.254 no . . .
O3 C10 H10A 110.655 no . . .
O3 C10 H10B 110.659 no . . .
C9 C10 H10A 110.658 no . . .
C9 C10 H10B 110.660 no . . .
H10A C10 H10B 108.774 no . . .
C11 C12 H12 120.988 no . . .
C13 C12 H12 120.991 no . . .
C12 C13 H13 119.175 no . . .
C14 C13 H13 119.173 no . . .
C13 C14 H14 119.934 no . . .
C15 C14 H14 119.941 no . . .
C14 C15 H15 120.729 no . . .
C16 C15 H15 120.738 no . . .
C17 C18 H18 119.899 no . . .
C19 C18 H18 119.900 no . . .
C18 C19 H19 120.025 no . . .
C20 C19 H19 120.025 no . . .
C19 C20 H20 120.036 no . . .
C21 C20 H20 120.018 no . . .
C20 C21 H21 119.611 no . . .
C22 C21 H21 119.610 no . . .
C17 C22 H22 120.170 no . . .
C21 C22 H22 120.163 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 As1 2.3302(12) yes . .
Au1 Cl1 2.2833(19) yes . .
As1 C1 1.929(6) yes . .
As1 C16 1.932(5) yes . .
As1 C17 1.930(6) yes . .
O1 C6 1.375(8) yes . .
O1 C7 1.452(7) yes . .
O2 C8 1.419(8) yes . .
O2 C9 1.421(6) yes . .
O3 C10 1.432(9) yes . .
O3 C11 1.363(7) yes . .
C1 C2 1.408(9) yes . .
C1 C6 1.384(8) yes . .
C2 C3 1.382(10) yes . .
C3 C4 1.380(8) yes . .
C4 C5 1.382(10) yes . .
C5 C6 1.403(9) yes . .
C7 C8 1.518(7) yes . .
C9 C10 1.497(10) yes . .
C11 C12 1.378(8) yes . .
C11 C16 1.410(8) yes . .
C12 C13 1.397(10) yes . .
C13 C14 1.382(9) yes . .
C14 C15 1.407(8) yes . .
C15 C16 1.377(9) yes . .
C17 C18 1.396(10) yes . .
C17 C22 1.398(8) yes . .
C18 C19 1.385(9) yes . .
C19 C20 1.386(9) yes . .
C20 C21 1.381(11) yes . .
C21 C22 1.381(9) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.291(5) no . .
Au1 O3 3.283(5) no . .
As1 O1 3.121(4) no . .
As1 O3 2.847(4) no . .
O1 O2 2.826(5) no . .
O2 O3 2.734(6) no . .
O2 C1 3.381(7) no . .
O2 C5 3.577(6) no . .
O2 C6 2.953(6) no . .
O3 C1 3.315(6) no . .
C1 C4 2.783(10) no . .
C1 C7 3.557(9) no . .
C1 C11 3.502(7) no . .
C1 C22 3.325(9) no . .
C2 C5 2.760(8) no . .
C2 C16 3.185(9) no . .
C2 C22 3.453(10) no . .
C3 C6 2.795(10) no . .
C5 C7 2.956(9) no . .
C6 C8 3.195(8) no . .
C10 C12 2.948(10) no . .
C11 C14 2.770(9) no . .
C12 C15 2.821(8) no . .
C13 C16 2.758(8) no . .
C15 C17 3.196(8) no . .
C17 C20 2.779(9) no . .
C18 C21 2.767(9) no . .
C19 C22 2.779(11) no . .
Au1 C20 3.280(5) no . 2_555
Cl1 Cl1 3.432(3) no . 2_656
Cl1 C7 3.477(7) no . 2_556
O1 C19 3.363(8) no . 2_555
O1 C20 3.361(9) no . 2_555
O2 O2 3.592(8) no . 2_566
O2 C9 3.511(11) no . 2_566
O2 C10 3.360(10) no . 2_566
C7 Cl1 3.477(7) no . 2_556
C9 O2 3.511(11) no . 2_566
C10 O2 3.360(10) no . 2_566
C14 C19 3.597(9) no . 2_665
C17 C19 3.529(8) no . 2_555
C19 O1 3.363(8) no . 2_555
C19 C14 3.597(9) no . 2_665
C19 C17 3.529(8) no . 2_555
C20 Au1 3.280(5) no . 2_555
C20 O1 3.361(9) no . 2_555
Au1 H8B 2.8821 no . .
Au1 H18 3.1111 no . .
As1 H2 2.9298 no . .
As1 H15 3.0251 no . .
As1 H18 2.8996 no . .
As1 H22 3.0275 no . .
Cl1 H8B 3.3296 no . .
O1 H5 2.5974 no . .
O1 H8A 3.2756 no . .
O1 H8B 2.6594 no . .
O2 H7A 3.2254 no . .
O2 H7B 2.6074 no . .
O2 H10A 2.5799 no . .
O2 H10B 3.2232 no . .
O3 H8B 3.5654 no . .
O3 H9A 2.5083 no . .
O3 H9B 3.1815 no . .
O3 H12 2.6676 no . .
C1 H3 3.2700 no . .
C1 H5 3.2461 no . .
C1 H22 2.8720 no . .
C2 H4 3.2205 no . .
C2 H22 2.7331 no . .
C3 H5 3.2368 no . .
C4 H2 3.2193 no . .
C5 H3 3.2403 no . .
C5 H7B 2.5476 no . .
C6 H2 3.2424 no . .
C6 H4 3.2523 no . .
C6 H7A 3.1799 no . .
C6 H7B 2.5070 no . .
C6 H8B 3.5828 no . .
C7 H5 2.7713 no . .
C8 H9A 2.4147 no . .
C8 H9B 2.8268 no . .
C9 H8A 2.6390 no . .
C9 H8B 2.5524 no . .
C10 H12 2.7273 no . .
C11 H2 3.3812 no . .
C11 H10A 2.6479 no . .
C11 H10B 2.7282 no . .
C11 H13 3.2177 no . .
C11 H15 3.2655 no . .
C12 H10A 3.0019 no . .
C12 H10B 2.8651 no . .
C12 H14 3.2605 no . .
C13 H15 3.2576 no . .
C14 H12 3.2650 no . .
C15 H2 3.0425 no . .
C15 H13 3.2517 no . .
C16 H2 2.7531 no . .
C16 H12 3.2692 no . .
C16 H14 3.2339 no . .
C17 H2 3.4804 no . .
C17 H15 2.7069 no . .
C17 H19 3.2498 no . .
C17 H21 3.2407 no . .
C18 H15 3.2657 no . .
C18 H20 3.2382 no . .
C18 H22 3.2531 no . .
C19 H21 3.2322 no . .
C20 H18 3.2376 no . .
C20 H22 3.2383 no . .
C21 H19 3.2340 no . .
C22 H2 3.2285 no . .
C22 H15 3.0098 no . .
C22 H18 3.2519 no . .
C22 H20 3.2373 no . .
H2 H3 2.3103 no . .
H2 H15 3.2075 no . .
H2 H22 2.5551 no . .
H3 H4 2.3114 no . .
H4 H5 2.3042 no . .
H5 H7A 3.3641 no . .
H5 H7B 2.1480 no . .
H7A H8A 2.3544 no . .
H7A H8B 2.3512 no . .
H7B H8A 2.3476 no . .
H7B H8B 2.8371 no . .
H8A H9A 2.6364 no . .
H8A H9B 2.7651 no . .
H8B H9A 2.2288 no . .
H8B H9B 3.1539 no . .
H9A H10A 2.8306 no . .
H9A H10B 2.3572 no . .
H9B H10A 2.3665 no . .
H9B H10B 2.3396 no . .
H10A H12 2.7670 no . .
H10B H12 2.3873 no . .
H12 H13 2.3293 no . .
H13 H14 2.2994 no . .
H14 H15 2.3462 no . .
H15 H22 3.2261 no . .
H18 H19 2.3142 no . .
H19 H20 2.3165 no . .
H20 H21 2.3057 no . .
H21 H22 2.3073 no . .
Au1 H4 3.1479 no . 1_655
Au1 H5 3.0331 no . 1_655
Au1 H10B 3.5440 no . 2_666
Au1 H20 2.9089 no . 2_555
As1 H4 3.2734 no . 1_655
Cl1 H5 2.9159 no . 1_655
Cl1 H7A 3.0771 no . 2_556
Cl1 H7B 3.1412 no . 1_655
Cl1 H7B 3.1457 no . 2_556
Cl1 H8A 3.2459 no . 2_556
Cl1 H10B 3.3156 no . 2_666
Cl1 H12 3.2193 no . 1_545
Cl1 H12 2.9382 no . 2_666
Cl1 H13 3.5290 no . 1_545
Cl1 H20 3.5583 no . 2_555
Cl1 H21 3.3833 no . 2_555
O1 H13 2.8823 no . 1_445
O1 H19 2.7860 no . 2_555
O1 H20 2.7881 no . 2_555
O2 H9B 3.1317 no . 2_566
O2 H10A 2.5868 no . 2_566
O3 H9A 3.5535 no . 2_666
C2 H9B 3.5398 no . 2_566
C2 H15 3.1970 no . 2_565
C2 H21 3.5041 no . 2_565
C3 H9B 3.0611 no . 2_566
C3 H14 3.4413 no . 2_565
C3 H15 2.9662 no . 2_565
C4 H9B 2.8047 no . 2_566
C4 H10B 3.5929 no . 2_566
C4 H18 3.1815 no . 1_455
C5 H9B 3.0454 no . 2_566
C5 H10B 3.3426 no . 2_566
C5 H13 3.5150 no . 1_445
C5 H18 3.5089 no . 1_455
C6 H9B 3.5134 no . 2_566
C6 H13 3.5346 no . 1_445
C6 H19 3.2332 no . 2_555
C7 H8B 3.5313 no . 2_556
C7 H10A 3.5122 no . 2_566
C7 H13 2.9881 no . 1_445
C7 H20 3.4398 no . 2_555
C8 H7A 3.3406 no . 2_556
C8 H10A 3.1733 no . 2_566
C9 H10A 3.2533 no . 2_566
C10 H7B 3.4805 no . 2_566
C11 H4 3.4567 no . 1_655
C11 H9A 3.4807 no . 2_666
C12 H7A 3.4442 no . 1_665
C12 H9A 3.3671 no . 2_666
C12 H21 3.2535 no . 2_565
C13 H7A 3.2461 no . 1_665
C13 H19 3.3635 no . 2_665
C13 H21 3.0564 no . 2_565
C14 H19 3.1896 no . 2_665
C14 H21 3.2972 no . 2_565
C14 H22 3.0076 no . 2_565
C15 H2 3.5717 no . 2_565
C15 H3 3.5554 no . 1_655
C15 H3 3.3786 no . 2_565
C15 H4 3.1871 no . 1_655
C15 H22 3.1566 no . 2_565
C16 H4 2.8917 no . 1_655
C18 H4 3.3701 no . 1_655
C18 H14 3.4795 no . 2_665
C19 H14 3.0159 no . 2_665
C20 H3 3.3034 no . 2_565
C21 H2 3.0313 no . 2_565
C21 H3 3.2427 no . 2_565
C21 H18 3.5736 no . 2_555
C22 H2 3.0082 no . 2_565
C22 H3 3.5330 no . 2_565
H2 C15 3.5717 no . 2_565
H2 C21 3.0313 no . 2_565
H2 C22 3.0082 no . 2_565
H2 H2 3.5862 no . 2_565
H2 H15 2.9355 no . 2_565
H2 H21 2.8927 no . 2_565
H2 H22 2.8523 no . 2_565
H3 C15 3.5554 no . 1_455
H3 C15 3.3786 no . 2_565
H3 C20 3.3034 no . 2_565
H3 C21 3.2427 no . 2_565
H3 C22 3.5330 no . 2_565
H3 H9B 3.4162 no . 2_566
H3 H14 3.5115 no . 2_565
H3 H15 2.5326 no . 2_565
H3 H20 3.5905 no . 2_565
H3 H21 3.5167 no . 2_565
H4 Au1 3.1479 no . 1_455
H4 As1 3.2734 no . 1_455
H4 C11 3.4567 no . 1_455
H4 C15 3.1871 no . 1_455
H4 C16 2.8917 no . 1_455
H4 C18 3.3701 no . 1_455
H4 H9A 3.5988 no . 2_566
H4 H9B 3.0572 no . 2_566
H4 H10B 3.4829 no . 2_566
H4 H15 3.3442 no . 1_455
H4 H18 2.7851 no . 1_455
H5 Au1 3.0331 no . 1_455
H5 Cl1 2.9159 no . 1_455
H5 H9B 3.4131 no . 2_566
H5 H10B 3.0326 no . 2_566
H5 H13 2.9923 no . 1_445
H5 H18 3.3865 no . 1_455
H7A Cl1 3.0771 no . 2_556
H7A C8 3.3406 no . 2_556
H7A C12 3.4442 no . 1_445
H7A C13 3.2461 no . 1_445
H7A H8A 3.1095 no . 2_556
H7A H8B 2.7127 no . 2_556
H7A H12 3.0555 no . 1_445
H7A H13 2.6530 no . 1_445
H7A H20 3.1204 no . 2_555
H7B Cl1 3.1412 no . 1_455
H7B Cl1 3.1457 no . 2_556
H7B C10 3.4805 no . 2_566
H7B H10A 2.9262 no . 2_566
H7B H10B 3.1719 no . 2_566
H7B H12 3.5559 no . 1_445
H7B H13 2.9485 no . 1_445
H8A Cl1 3.2459 no . 2_556
H8A H7A 3.1095 no . 2_556
H8A H8B 3.3909 no . 2_556
H8A H10A 3.0048 no . 2_566
H8A H20 3.0165 no . 1_556
H8B C7 3.5313 no . 2_556
H8B H7A 2.7127 no . 2_556
H8B H8A 3.3909 no . 2_556
H8B H8B 3.4124 no . 2_556
H9A O3 3.5535 no . 2_666
H9A C11 3.4807 no . 2_666
H9A C12 3.3671 no . 2_666
H9A H4 3.5988 no . 2_566
H9A H10B 3.4969 no . 2_666
H9A H12 3.2746 no . 2_666
H9B O2 3.1317 no . 2_566
H9B C2 3.5398 no . 2_566
H9B C3 3.0611 no . 2_566
H9B C4 2.8047 no . 2_566
H9B C5 3.0454 no . 2_566
H9B C6 3.5134 no . 2_566
H9B H3 3.4162 no . 2_566
H9B H4 3.0572 no . 2_566
H9B H5 3.4131 no . 2_566
H9B H10A 2.9229 no . 2_566
H10A O2 2.5868 no . 2_566
H10A C7 3.5122 no . 2_566
H10A C8 3.1733 no . 2_566
H10A C9 3.2533 no . 2_566
H10A H7B 2.9262 no . 2_566
H10A H8A 3.0048 no . 2_566
H10A H9B 2.9229 no . 2_566
H10B Au1 3.5440 no . 2_666
H10B Cl1 3.3156 no . 2_666
H10B C4 3.5929 no . 2_566
H10B C5 3.3426 no . 2_566
H10B H4 3.4829 no . 2_566
H10B H5 3.0326 no . 2_566
H10B H7B 3.1719 no . 2_566
H10B H9A 3.4969 no . 2_666
H12 Cl1 3.2193 no . 1_565
H12 Cl1 2.9382 no . 2_666
H12 H7A 3.0555 no . 1_665
H12 H7B 3.5559 no . 1_665
H12 H9A 3.2746 no . 2_666
H13 Cl1 3.5290 no . 1_565
H13 O1 2.8823 no . 1_665
H13 C5 3.5150 no . 1_665
H13 C6 3.5346 no . 1_665
H13 C7 2.9881 no . 1_665
H13 H5 2.9923 no . 1_665
H13 H7A 2.6530 no . 1_665
H13 H7B 2.9485 no . 1_665
H13 H19 2.9333 no . 2_665
H13 H20 3.5914 no . 2_665
H13 H21 3.3094 no . 2_565
H14 C3 3.4413 no . 2_565
H14 C18 3.4795 no . 2_665
H14 C19 3.0159 no . 2_665
H14 H3 3.5115 no . 2_565
H14 H18 3.4269 no . 2_665
H14 H19 2.5869 no . 2_665
H14 H22 2.9651 no . 2_565
H15 C2 3.1970 no . 2_565
H15 C3 2.9662 no . 2_565
H15 H2 2.9355 no . 2_565
H15 H3 2.5326 no . 2_565
H15 H4 3.3442 no . 1_655
H15 H22 3.2096 no . 2_565
H18 C4 3.1815 no . 1_655
H18 C5 3.5089 no . 1_655
H18 C21 3.5736 no . 2_555
H18 H4 2.7851 no . 1_655
H18 H5 3.3865 no . 1_655
H18 H14 3.4269 no . 2_665
H19 O1 2.7860 no . 2_555
H19 C6 3.2332 no . 2_555
H19 C13 3.3635 no . 2_665
H19 C14 3.1896 no . 2_665
H19 H13 2.9333 no . 2_665
H19 H14 2.5869 no . 2_665
H20 Au1 2.9089 no . 2_555
H20 Cl1 3.5583 no . 2_555
H20 O1 2.7881 no . 2_555
H20 C7 3.4398 no . 2_555
H20 H3 3.5905 no . 2_565
H20 H7A 3.1204 no . 2_555
H20 H8A 3.0165 no . 1_554
H20 H13 3.5914 no . 2_665
H21 Cl1 3.3833 no . 2_555
H21 C2 3.5041 no . 2_565
H21 C12 3.2535 no . 2_565
H21 C13 3.0564 no . 2_565
H21 C14 3.2972 no . 2_565
H21 H2 2.8927 no . 2_565
H21 H3 3.5167 no . 2_565
H21 H13 3.3094 no . 2_565
H22 C14 3.0076 no . 2_565
H22 C15 3.1566 no . 2_565
H22 H2 2.8523 no . 2_565
H22 H14 2.9651 no . 2_565
H22 H15 3.2096 no . 2_565
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 As1 C1 C2 160.5(2) no . . . .
Au1 As1 C1 C6 -19.3(4) no . . . .
Au1 As1 C16 C11 -57.3(5) no . . . .
Au1 As1 C16 C15 126.3(4) no . . . .
Au1 As1 C17 C18 -27.7(4) no . . . .
Au1 As1 C17 C22 154.6(3) no . . . .
C1 As1 C16 C11 72.7(4) no . . . .
C1 As1 C16 C15 -103.7(5) no . . . .
C16 As1 C1 C2 35.1(4) no . . . .
C16 As1 C1 C6 -144.7(3) no . . . .
C1 As1 C17 C18 -160.4(3) no . . . .
C1 As1 C17 C22 22.0(4) no . . . .
C17 As1 C1 C2 -71.5(4) no . . . .
C17 As1 C1 C6 108.7(4) no . . . .
C16 As1 C17 C18 94.3(4) no . . . .
C16 As1 C17 C22 -83.3(4) no . . . .
C17 As1 C16 C11 -178.6(4) no . . . .
C17 As1 C16 C15 5.0(5) no . . . .
C6 O1 C7 C8 -87.0(6) no . . . .
C7 O1 C6 C1 132.4(4) no . . . .
C7 O1 C6 C5 -49.5(5) no . . . .
C8 O2 C9 C10 148.0(5) no . . . .
C9 O2 C8 C7 -173.7(5) no . . . .
C10 O3 C11 C12 28.4(9) no . . . .
C10 O3 C11 C16 -152.7(5) no . . . .
C11 O3 C10 C9 173.3(4) no . . . .
As1 C1 C2 C3 179.7(3) no . . . .
As1 C1 C6 O1 0.4(6) no . . . .
As1 C1 C6 C5 -177.7(3) no . . . .
C2 C1 C6 O1 -179.4(4) no . . . .
C2 C1 C6 C5 2.5(6) no . . . .
C6 C1 C2 C3 -0.5(7) no . . . .
C1 C2 C3 C4 -2.1(7) no . . . .
C2 C3 C4 C5 2.6(7) no . . . .
C3 C4 C5 C6 -0.6(7) no . . . .
C4 C5 C6 O1 180.0(4) no . . . .
C4 C5 C6 C1 -2.0(7) no . . . .
O1 C7 C8 O2 58.9(7) no . . . .
O2 C9 C10 O3 -62.0(7) no . . . .
O3 C11 C12 C13 177.6(6) no . . . .
O3 C11 C16 As1 6.7(8) no . . . .
O3 C11 C16 C15 -176.8(5) no . . . .
C12 C11 C16 As1 -174.3(5) no . . . .
C12 C11 C16 C15 2.1(10) no . . . .
C16 C11 C12 C13 -1.2(10) no . . . .
C11 C12 C13 C14 -0.7(10) no . . . .
C12 C13 C14 C15 1.6(10) no . . . .
C13 C14 C15 C16 -0.6(10) no . . . .
C14 C15 C16 As1 175.0(5) no . . . .
C14 C15 C16 C11 -1.2(10) no . . . .
As1 C17 C18 C19 -176.0(3) no . . . .
As1 C17 C22 C21 176.2(3) no . . . .
C18 C17 C22 C21 -1.3(7) no . . . .
C22 C17 C18 C19 1.7(8) no . . . .
C17 C18 C19 C20 -0.4(8) no . . . .
C18 C19 C20 C21 -1.3(8) no . . . .
C19 C20 C21 C22 1.6(8) no . . . .
C20 C21 C22 C17 -0.3(8) no . . . .
