#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:18:02 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127710.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_7127710
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         'C25 H27 As Au Cl3 O4'
_chemical_formula_sum            'C25 H27 As Au Cl3 O4'
_chemical_formula_weight         769.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90.0000
_cell_angle_beta                 98.208(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.789(10)
_cell_length_b                   8.990(5)
_cell_length_c                   18.133(10)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      8.10
_cell_volume                     2709(3)
_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      293
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.967
_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  0.1520
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26877
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         8.084
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.987
_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    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.36
_refine_diff_density_min         -2.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0796P)²+5.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                3856
_reflns_number_total             6040
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0cc07191a2.cif
_cod_data_source_block           '[AuCl(2)]'
_cod_depositor_comments
'Adding full bibliography for 7127700--7127710.cif.'
_cod_database_code               7127710
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23668(3) 0.20499(5) 0.71772(3) 0.0449(2) Uani 1 4 d . . .
As1 As 0.15206(7) 0.34165(13) 0.62944(7) 0.0414(3) Uani 1 4 d . . .
Cl1 Cl 0.3162(2) 0.0704(4) 0.8053(2) 0.0683(9) Uani 1 4 d . . .
Cl31 Cl 0.3742(6) 0.6442(12) 0.4559(4) 0.164(3) Uani 1 4 d . . .
Cl32 Cl 0.4553(7) 0.8391(10) 0.5664(6) 0.181(4) Uani 1 4 d . . .
O9 O 0.2263(5) 0.5704(9) 0.7371(5) 0.050(2) Uani 1 4 d . . .
O19 O 0.3984(7) 0.5770(14) 0.7340(7) 0.085(3) Uani 1 4 d . . .
O29 O 0.2736(6) 0.2778(11) 0.5382(6) 0.064(3) Uani 1 4 d . . .
O30 O 0.4198(7) 0.3686(11) 0.6192(7) 0.077(3) Uani 1 4 d . . .
C2 C 0.2116(11) 0.8402(16) 0.5823(10) 0.074(4) Uani 1 4 d . . .
C3 C 0.402(2) 0.679(2) 0.5470(13) 0.123(9) Uani 1 4 d . . .
C4 C 0.1351(8) 0.2515(14) 0.5316(7) 0.048(3) Uani 1 4 d . . .
C5 C 0.0437(7) 0.3529(13) 0.6553(7) 0.045(3) Uani 1 4 d . . .
C6 C 0.2039(8) 0.2308(12) 0.4963(7) 0.046(3) Uani 1 4 d . . .
C7 C 0.0609(9) 0.2035(14) 0.4958(8) 0.053(3) Uani 1 4 d . . .
C8 C 0.2149(8) 0.6348(13) 0.6673(8) 0.049(3) Uani 1 4 d . . .
C10 C -0.1072(8) 0.3668(15) 0.6951(8) 0.057(3) Uani 1 4 d . . .
C11 C 0.2886(9) 0.6229(15) 0.7961(8) 0.059(3) Uani 1 4 d . . .
C12 C 0.1752(12) 0.7522(19) 0.5271(12) 0.080(5) Uani 1 4 d . . .
C13 C 0.1797(7) 0.5468(11) 0.6097(7) 0.044(3) Uani 1 4 d . . .
C14 C 0.2313(10) 0.7828(13) 0.6553(10) 0.064(4) Uani 1 4 d . . .
C15 C 0.1958(10) 0.1666(16) 0.4274(8) 0.061(4) Uani 1 4 d . . .
C16 C -0.0811(8) 0.4786(16) 0.6530(9) 0.061(4) Uani 1 4 d . . .
C17 C -0.0050(8) 0.4740(14) 0.6328(7) 0.053(3) Uani 1 4 d . . .
C18 C 0.1586(8) 0.6056(14) 0.5401(8) 0.054(3) Uani 1 4 d . . .
C20 C 0.1238(12) 0.1182(15) 0.3934(9) 0.072(4) Uani 1 4 d . . .
C21 C -0.0590(11) 0.251(2) 0.7159(11) 0.079(5) Uani 1 4 d . . .
C22 C 0.4072(9) 0.2256(16) 0.5898(10) 0.064(4) Uani 1 4 d . . .
C23 C 0.0180(9) 0.2450(16) 0.6978(9) 0.061(3) Uani 1 4 d . . .
C24 C 0.3505(11) 0.2309(19) 0.5187(11) 0.074(5) Uani 1 4 d . . .
C25 C 0.0544(10) 0.1373(17) 0.4260(10) 0.072(4) Uani 1 4 d . . .
C26 C 0.4712(13) 0.505(3) 0.7273(13) 0.101(6) Uani 1 4 d . . .
C27 C 0.4623(12) 0.364(3) 0.6988(15) 0.109(7) Uani 1 4 d . . .
C28 C 0.3621(9) 0.5371(17) 0.7981(9) 0.064(4) Uani 1 4 d . . .
H2 H 0.22371 0.93841 0.57224 0.0889 Uiso 1 4 calc R . .
H3A H 0.434 0.59668 0.5689 0.1471 Uiso 1 4 calc R . .
H3B H 0.35385 0.68435 0.57091 0.1471 Uiso 1 4 calc R . .
H7 H 0.01524 0.21572 0.5188 0.0640 Uiso 1 4 calc R . .
H10 H -0.1582 0.37153 0.70925 0.0684 Uiso 1 4 calc R . .
H11A H 0.29992 0.7269 0.78768 0.0707 Uiso 1 4 calc R . .
H11B H 0.26919 0.61506 0.84382 0.0707 Uiso 1 4 calc R . .
H12 H 0.16126 0.79139 0.47954 0.0965 Uiso 1 4 calc R . .
H14 H 0.2547 0.84305 0.6942 0.0773 Uiso 1 4 calc R . .
H15 H 0.2409 0.15613 0.4034 0.0731 Uiso 1 4 calc R . .
H16 H -0.11494 0.55815 0.63797 0.0738 Uiso 1 4 calc R . .
H17 H 0.01322 0.55009 0.60471 0.0631 Uiso 1 4 calc R . .
H18 H 0.13301 0.54664 0.5017 0.0651 Uiso 1 4 calc R . .
H20 H 0.12049 0.07129 0.3474 0.0860 Uiso 1 4 calc R . .
H21 H -0.07772 0.17339 0.74283 0.0945 Uiso 1 4 calc R . .
H22A H 0.38523 0.16246 0.62532 0.0771 Uiso 1 4 calc R . .
H22B H 0.45813 0.18335 0.58078 0.0771 Uiso 1 4 calc R . .
H23 H 0.05206 0.16688 0.71488 0.0728 Uiso 1 4 calc R . .
H24A H 0.36925 0.30111 0.48435 0.0890 Uiso 1 4 calc R . .
H24B H 0.34582 0.13362 0.49533 0.0890 Uiso 1 4 calc R . .
H25 H 0.00473 0.10629 0.40163 0.0863 Uiso 1 4 calc R . .
H26A H 0.50052 0.56429 0.69545 0.1209 Uiso 1 4 calc R . .
H26B H 0.50343 0.50041 0.77612 0.1209 Uiso 1 4 calc R . .
H27A H 0.4313 0.30426 0.72906 0.1303 Uiso 1 4 calc R . .
H27B H 0.51478 0.31792 0.69999 0.1303 Uiso 1 4 calc R . .
H28A H 0.39852 0.5589 0.84327 0.0769 Uiso 1 4 calc R . .
H28B H 0.34999 0.43152 0.79725 0.0769 Uiso 1 4 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)
;
O O 0.0106 0.0060
;
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)
;
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 178.43(11) yes . . .
Au1 As1 C4 113.8(4) yes . . .
Au1 As1 C5 111.1(4) yes . . .
Au1 As1 C13 119.2(3) yes . . .
C4 As1 C5 102.9(5) yes . . .
C4 As1 C13 103.6(5) yes . . .
C5 As1 C13 104.5(5) yes . . .
C8 O9 C11 121.7(10) yes . . .
C26 O19 C28 115.5(14) yes . . .
C6 O29 C24 119.7(11) yes . . .
C22 O30 C27 111.2(13) yes . . .
C12 C2 C14 120.0(14) yes . . .
Cl31 C3 Cl32 115.2(16) yes . . .
As1 C4 C6 116.7(9) yes . . .
As1 C4 C7 124.2(11) yes . . .
C6 C4 C7 119.0(12) yes . . .
As1 C5 C17 120.1(10) yes . . .
As1 C5 C23 119.2(10) yes . . .
C17 C5 C23 120.7(13) yes . . .
O29 C6 C4 113.4(11) yes . . .
O29 C6 C15 127.2(13) yes . . .
C4 C6 C15 119.4(12) yes . . .
C4 C7 C25 120.4(14) yes . . .
O9 C8 C13 116.4(10) yes . . .
O9 C8 C14 122.9(12) yes . . .
C13 C8 C14 120.5(13) yes . . .
C16 C10 C21 119.9(15) yes . . .
O9 C11 C28 111.3(11) yes . . .
C2 C12 C18 121.1(17) yes . . .
As1 C13 C8 119.5(9) yes . . .
As1 C13 C18 119.9(9) yes . . .
C8 C13 C18 120.4(11) yes . . .
C2 C14 C8 118.2(13) yes . . .
C6 C15 C20 121.3(15) yes . . .
C10 C16 C17 120.5(13) yes . . .
C5 C17 C16 118.3(13) yes . . .
C12 C18 C13 119.8(13) yes . . .
C15 C20 C25 121.1(15) yes . . .
C10 C21 C23 120.7(17) yes . . .
O30 C22 C24 110.1(13) yes . . .
C5 C23 C21 119.7(14) yes . . .
O29 C24 C22 106.2(14) yes . . .
C7 C25 C20 118.6(15) yes . . .
O19 C26 C27 114.2(18) yes . . .
O30 C27 C26 110.1(19) yes . . .
O19 C28 C11 107.7(12) yes . . .
C12 C2 H2 119.994 no . . .
C14 C2 H2 119.998 no . . .
Cl31 C3 H3A 108.462 no . . .
Cl31 C3 H3B 108.468 no . . .
Cl32 C3 H3A 108.471 no . . .
Cl32 C3 H3B 108.481 no . . .
H3A C3 H3B 107.496 no . . .
C4 C7 H7 119.777 no . . .
C25 C7 H7 119.792 no . . .
C16 C10 H10 120.027 no . . .
C21 C10 H10 120.026 no . . .
O9 C11 H11A 109.376 no . . .
O9 C11 H11B 109.370 no . . .
C28 C11 H11A 109.382 no . . .
C28 C11 H11B 109.374 no . . .
H11A C11 H11B 107.989 no . . .
C2 C12 H12 119.473 no . . .
C18 C12 H12 119.475 no . . .
C2 C14 H14 120.902 no . . .
C8 C14 H14 120.910 no . . .
C6 C15 H15 119.332 no . . .
C20 C15 H15 119.338 no . . .
C10 C16 H16 119.744 no . . .
C17 C16 H16 119.743 no . . .
C5 C17 H17 120.834 no . . .
C16 C17 H17 120.845 no . . .
C12 C18 H18 120.092 no . . .
C13 C18 H18 120.107 no . . .
C15 C20 H20 119.430 no . . .
C25 C20 H20 119.427 no . . .
C10 C21 H21 119.637 no . . .
C23 C21 H21 119.658 no . . .
O30 C22 H22A 109.647 no . . .
O30 C22 H22B 109.645 no . . .
C24 C22 H22A 109.634 no . . .
C24 C22 H22B 109.633 no . . .
H22A C22 H22B 108.150 no . . .
C5 C23 H23 120.133 no . . .
C21 C23 H23 120.121 no . . .
O29 C24 H24A 110.482 no . . .
O29 C24 H24B 110.480 no . . .
C22 C24 H24A 110.478 no . . .
C22 C24 H24B 110.490 no . . .
H24A C24 H24B 108.662 no . . .
C7 C25 H25 120.681 no . . .
C20 C25 H25 120.679 no . . .
O19 C26 H26A 108.700 no . . .
O19 C26 H26B 108.713 no . . .
C27 C26 H26A 108.701 no . . .
C27 C26 H26B 108.707 no . . .
H26A C26 H26B 107.618 no . . .
O30 C27 H27A 109.644 no . . .
O30 C27 H27B 109.637 no . . .
C26 C27 H27A 109.629 no . . .
C26 C27 H27B 109.632 no . . .
H27A C27 H27B 108.157 no . . .
O19 C28 H28A 110.156 no . . .
O19 C28 H28B 110.157 no . . .
C11 C28 H28A 110.161 no . . .
C11 C28 H28B 110.159 no . . .
H28A C28 H28B 108.462 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 2.3326(15) yes . .
Au1 Cl1 2.272(4) yes . .
As1 C4 1.935(13) yes . .
As1 C5 1.945(13) yes . .
As1 C13 1.948(11) yes . .
Cl31 C3 1.68(2) yes . .
Cl32 C3 1.70(3) yes . .
O9 C8 1.380(16) yes . .
O9 C11 1.463(16) yes . .
O19 C26 1.40(3) yes . .
O19 C28 1.43(2) yes . .
O29 C6 1.368(15) yes . .
O29 C24 1.45(2) yes . .
O30 C22 1.396(18) yes . .
O30 C27 1.52(3) yes . .
C2 C12 1.35(2) yes . .
C2 C14 1.42(2) yes . .
C4 C6 1.410(19) yes . .
C4 C7 1.389(18) yes . .
C5 C17 1.388(17) yes . .
C5 C23 1.35(2) yes . .
C6 C15 1.364(19) yes . .
C7 C25 1.39(2) yes . .
C8 C13 1.376(17) yes . .
C8 C14 1.382(17) yes . .
C10 C16 1.37(2) yes . .
C10 C21 1.34(2) yes . .
C11 C28 1.45(2) yes . .
C12 C18 1.37(2) yes . .
C13 C18 1.367(18) yes . .
C15 C20 1.35(2) yes . .
C16 C17 1.38(2) yes . .
C20 C25 1.39(3) yes . .
C21 C23 1.38(2) yes . .
C22 C24 1.49(2) yes . .
C26 C27 1.37(4) yes . .
C2 H2 0.930 no . .
C3 H3A 0.970 no . .
C3 H3B 0.970 no . .
C7 H7 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C23 H23 0.930 no . .
C24 H24A 0.970 no . .
C24 H24B 0.970 no . .
C25 H25 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 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 O9 3.311(8) no . .
Au1 O29 3.463(11) no . .
As1 O9 2.984(8) no . .
As1 O29 2.864(10) no . .
O9 O19 2.899(14) no . .
O19 O30 2.860(18) no . .
O19 C8 3.187(17) no . .
O19 C14 3.490(19) no . .
O29 O30 2.796(14) no . .
O29 C13 3.256(15) no . .
O29 C18 3.527(16) no . .
C2 C13 2.750(18) no . .
C4 C18 3.209(18) no . .
C4 C20 2.76(2) no . .
C5 C7 3.239(19) no . .
C5 C10 2.734(19) no . .
C6 C13 3.565(17) no . .
C6 C18 3.570(17) no . .
C6 C22 3.589(19) no . .
C6 C25 2.78(2) no . .
C7 C15 2.75(2) no . .
C8 C12 2.75(2) no . .
C8 C28 3.290(19) no . .
C11 C14 2.97(2) no . .
C13 C17 3.254(18) no . .
C14 C18 2.77(2) no . .
C15 C24 2.93(2) no . .
C16 C23 2.73(2) no . .
C17 C21 2.74(2) no . .
C22 C26 3.59(3) no . .
C27 C28 3.06(3) no . .
Cl1 Cl31 3.372(9) no . 4_555
Cl31 Cl1 3.372(9) no . 4_554
O9 C21 3.45(2) no . 2_556
O19 C3 3.52(3) no . .
O19 C27 3.58(3) no . 2_656
O30 C3 3.08(2) no . .
C3 O19 3.52(3) no . .
C3 O30 3.08(2) no . .
C21 O9 3.45(2) no . 2_546
C27 O19 3.58(3) no . 2_646
Au1 H22A 3.2198 no . .
Au1 H23 3.1116 no . .
Au1 H27A 3.3651 no . .
Au1 H28B 3.0105 no . .
As1 H7 3.0443 no . .
As1 H17 2.9745 no . .
As1 H18 2.9415 no . .
As1 H23 2.9035 no . .
Cl1 H27A 3.2909 no . .
Cl1 H28B 3.3023 no . .
O9 H14 2.6359 no . .
O9 H28A 3.2380 no . .
O9 H28B 2.5322 no . .
O19 H11A 2.4409 no . .
O19 H11B 3.1661 no . .
O19 H14 3.4006 no . .
O19 H27A 2.5177 no . .
O19 H27B 3.1570 no . .
O29 H15 2.6621 no . .
O29 H18 3.3776 no . .
O29 H22A 2.4974 no . .
O29 H22B 3.1982 no . .
O30 H24A 2.5451 no . .
O30 H24B 3.2025 no . .
O30 H26A 2.5114 no . .
O30 H26B 3.2138 no . .
C2 H18 3.2074 no . .
C4 H15 3.2351 no . .
C4 H18 2.7072 no . .
C4 H25 3.2522 no . .
C5 H7 2.7461 no . .
C5 H16 3.2188 no . .
C5 H21 3.1940 no . .
C6 H7 3.2543 no . .
C6 H18 3.0863 no . .
C6 H20 3.1973 no . .
C6 H24A 2.8849 no . .
C6 H24B 2.5397 no . .
C7 H18 3.3103 no . .
C7 H20 3.2288 no . .
C8 H2 3.2431 no . .
C8 H11A 2.5680 no . .
C8 H11B 3.2047 no . .
C8 H17 3.4985 no . .
C8 H18 3.2189 no . .
C8 H28B 3.5364 no . .
C10 H17 3.2299 no . .
C10 H23 3.1986 no . .
C11 H14 2.7116 no . .
C12 H14 3.2365 no . .
C13 H12 3.2076 no . .
C13 H14 3.2369 no . .
C13 H17 2.7834 no . .
C14 H11A 2.5587 no . .
C14 H12 3.2376 no . .
C15 H24A 3.1854 no . .
C15 H24B 2.6573 no . .
C15 H25 3.2216 no . .
C16 H21 3.1873 no . .
C17 H7 3.1587 no . .
C17 H10 3.2260 no . .
C17 H23 3.2170 no . .
C18 H2 3.2100 no . .
C18 H17 2.8970 no . .
C20 H7 3.2313 no . .
C21 H16 3.1836 no . .
C22 H27A 2.5975 no . .
C22 H27B 2.6287 no . .
C23 H7 3.2505 no . .
C23 H10 3.2040 no . .
C23 H17 3.2159 no . .
C24 H15 2.6659 no . .
C25 H15 3.2193 no . .
C26 H28A 2.6223 no . .
C26 H28B 2.6312 no . .
C27 H22A 2.4969 no . .
C27 H22B 2.6783 no . .
C27 H28A 3.4479 no . .
C27 H28B 2.8419 no . .
C28 H26A 3.1876 no . .
C28 H26B 2.4836 no . .
C28 H27A 2.7771 no . .
H2 H12 2.2734 no . .
H2 H14 2.3596 no . .
H7 H17 3.3881 no . .
H7 H23 3.5481 no . .
H7 H25 2.3251 no . .
H10 H16 2.2980 no . .
H10 H21 2.2660 no . .
H11A H14 2.0427 no . .
H11A H28A 2.3582 no . .
H11A H28B 2.7833 no . .
H11B H14 3.3812 no . .
H11B H28A 2.2307 no . .
H11B H28B 2.3671 no . .
H12 H18 2.2983 no . .
H15 H20 2.2613 no . .
H15 H24A 2.7557 no . .
H15 H24B 2.2548 no . .
H16 H17 2.3172 no . .
H17 H18 2.9339 no . .
H20 H25 2.3214 no . .
H21 H23 2.3072 no . .
H22A H24A 2.8220 no . .
H22A H24B 2.3697 no . .
H22A H27A 2.3122 no . .
H22A H27B 2.7707 no . .
H22B H24A 2.3791 no . .
H22B H24B 2.3069 no . .
H22B H27A 2.9933 no . .
H22B H27B 2.5404 no . .
H26A H27A 2.7183 no . .
H26A H27B 2.2280 no . .
H26A H28A 3.3809 no . .
H26A H28B 3.5428 no . .
H26B H27A 2.2381 no . .
H26B H27B 2.1699 no . .
H26B H28A 2.3396 no . .
H26B H28B 2.7293 no . .
H27A H28A 3.1871 no . .
H27A H28B 2.2767 no . .
Au1 H2 3.5476 no . 1_545
Au1 H14 3.3012 no . 1_545
Au1 H15 3.5822 no . 4_555
Cl1 H10 3.1781 no . 2_546
Cl1 H11A 3.1128 no . 1_545
Cl1 H14 2.9510 no . 1_545
Cl1 H15 3.3831 no . 4_555
Cl1 H24A 3.4414 no . 4_555
Cl1 H26A 3.0803 no . 2_646
Cl31 H11A 3.3338 no . 4_564
Cl31 H11B 3.3015 no . 4_564
Cl31 H22B 3.3617 no . 3_666
Cl31 H24A 3.1303 no . .
Cl31 H28A 3.4202 no . 4_564
Cl32 H22A 3.3669 no . 1_565
Cl32 H22B 3.1058 no . 1_565
Cl32 H22B 3.2226 no . 3_666
Cl32 H24A 3.4475 no . 3_666
Cl32 H24B 3.3730 no . 1_565
Cl32 H26A 3.4124 no . .
Cl32 H26B 3.1890 no . 2_656
Cl32 H28A 3.3854 no . 2_656
O9 H10 3.1462 no . 2_556
O9 H20 3.1288 no . 4_555
O9 H21 2.7334 no . 2_556
O19 H3A 3.1399 no . .
O19 H3B 3.0987 no . .
O19 H27A 3.5004 no . 2_656
O19 H27B 2.7843 no . 2_656
O29 H2 3.2466 no . 1_545
O30 H3A 2.2707 no . .
O30 H3B 3.1264 no . .
C2 H3B 2.8014 no . .
C3 H26A 3.1283 no . .
C4 H2 3.2193 no . 1_545
C4 H16 3.4922 no . 3_566
C5 H21 3.4258 no . 2_556
C6 H2 2.9640 no . 1_545
C6 H16 3.2739 no . 3_566
C7 H16 3.4541 no . 3_566
C7 H17 3.0222 no . 3_566
C8 H3B 3.1402 no . .
C8 H10 3.3244 no . 2_556
C8 H21 3.0251 no . 2_556
C10 H11A 3.5274 no . 2_546
C10 H11B 3.5319 no . 2_546
C10 H12 3.4724 no . 3_566
C10 H14 3.4103 no . 2_546
C10 H23 3.2193 no . 2_556
C11 H10 3.1206 no . 2_556
C11 H15 3.3418 no . 4_555
C11 H20 3.5543 no . 4_555
C11 H21 3.5395 no . 2_556
C12 H3B 3.0521 no . .
C12 H7 3.2005 no . 3_566
C13 H3B 3.3408 no . .
C13 H21 3.5618 no . 2_556
C14 H3B 2.8736 no . .
C14 H10 3.0056 no . 2_556
C14 H21 3.5196 no . 2_556
C15 H2 3.3130 no . 1_545
C15 H11B 3.2804 no . 4_554
C15 H12 3.5733 no . 1_545
C15 H16 2.9851 no . 3_566
C16 H12 3.5437 no . 3_566
C16 H18 2.8255 no . 3_566
C16 H21 3.5075 no . 2_556
C16 H23 2.9167 no . 2_556
C17 H18 3.0172 no . 3_566
C17 H21 3.0555 no . 2_556
C17 H23 3.4477 no . 2_556
C18 H3B 3.3226 no . .
C18 H7 3.3684 no . 3_566
C18 H16 3.5293 no . 3_566
C20 H11B 3.4341 no . 4_554
C20 H12 3.3446 no . 1_545
C20 H16 2.9642 no . 3_566
C21 H20 3.2296 no . 3_556
C22 H3A 3.3949 no . .
C22 H26B 3.3489 no . 2_646
C23 H16 3.5988 no . 2_546
C23 H20 3.4223 no . 4_555
C25 H7 3.5739 no . 3_556
C25 H16 3.1959 no . 3_566
C25 H17 3.0531 no . 3_566
C26 H3A 2.9678 no . .
C26 H3B 3.5956 no . .
C26 H27A 3.1891 no . 2_656
C26 H27B 3.1008 no . 2_656
C27 H3A 3.1362 no . .
C27 H26A 3.3131 no . 2_646
C27 H26B 3.3372 no . 2_646
C28 H15 3.4514 no . 4_555
C28 H27B 3.2603 no . 2_656
H2 Au1 3.5476 no . 1_565
H2 O29 3.2466 no . 1_565
H2 C4 3.2193 no . 1_565
H2 C6 2.9640 no . 1_565
H2 C15 3.3130 no . 1_565
H2 H3B 3.1633 no . .
H2 H22A 3.4047 no . 1_565
H2 H24B 3.1693 no . 1_565
H3A O19 3.1399 no . .
H3A O30 2.2707 no . .
H3A C22 3.3949 no . .
H3A C26 2.9678 no . .
H3A C27 3.1362 no . .
H3A H24A 3.1807 no . .
H3A H26A 2.4220 no . .
H3A H27B 3.5846 no . .
H3B O19 3.0987 no . .
H3B O30 3.1264 no . .
H3B C2 2.8014 no . .
H3B C8 3.1402 no . .
H3B C12 3.0521 no . .
H3B C13 3.3408 no . .
H3B C14 2.8736 no . .
H3B C18 3.3226 no . .
H3B C26 3.5956 no . .
H3B H2 3.1633 no . .
H3B H12 3.5492 no . .
H3B H14 3.2965 no . .
H3B H26A 3.2773 no . .
H7 C12 3.2005 no . 3_566
H7 C18 3.3684 no . 3_566
H7 C25 3.5739 no . 3_556
H7 H12 2.9685 no . 3_566
H7 H17 3.0612 no . 3_566
H7 H18 3.2609 no . 3_566
H7 H25 3.2730 no . 3_556
H10 Cl1 3.1781 no . 2_556
H10 O9 3.1462 no . 2_546
H10 C8 3.3244 no . 2_546
H10 C11 3.1206 no . 2_546
H10 C14 3.0056 no . 2_546
H10 H11A 2.7190 no . 2_546
H10 H11B 3.0336 no . 2_546
H10 H14 2.5623 no . 2_546
H10 H23 3.3791 no . 2_556
H11A Cl1 3.1128 no . 1_565
H11A Cl31 3.3338 no . 4_565
H11A C10 3.5274 no . 2_556
H11A H10 2.7190 no . 2_556
H11A H27B 3.1937 no . 2_656
H11B Cl31 3.3015 no . 4_565
H11B C10 3.5319 no . 2_556
H11B C15 3.2804 no . 4_555
H11B C20 3.4341 no . 4_555
H11B H10 3.0336 no . 2_556
H11B H12 3.3646 no . 4_565
H11B H15 2.7355 no . 4_555
H11B H20 3.0150 no . 4_555
H11B H21 3.4111 no . 2_556
H12 C10 3.4724 no . 3_566
H12 C15 3.5733 no . 1_565
H12 C16 3.5437 no . 3_566
H12 C20 3.3446 no . 1_565
H12 H3B 3.5492 no . .
H12 H7 2.9685 no . 3_566
H12 H11B 3.3646 no . 4_564
H12 H20 3.4747 no . 1_565
H14 Au1 3.3012 no . 1_565
H14 Cl1 2.9510 no . 1_565
H14 C10 3.4103 no . 2_556
H14 H3B 3.2965 no . .
H14 H10 2.5623 no . 2_556
H15 Au1 3.5822 no . 4_554
H15 Cl1 3.3831 no . 4_554
H15 C11 3.3418 no . 4_554
H15 C28 3.4514 no . 4_554
H15 H11B 2.7355 no . 4_554
H15 H16 3.3436 no . 3_566
H15 H28A 3.5711 no . 4_554
H15 H28B 2.9474 no . 4_554
H16 C4 3.4922 no . 3_566
H16 C6 3.2739 no . 3_566
H16 C7 3.4541 no . 3_566
H16 C15 2.9851 no . 3_566
H16 C18 3.5293 no . 3_566
H16 C20 2.9642 no . 3_566
H16 C23 3.5988 no . 2_556
H16 C25 3.1959 no . 3_566
H16 H15 3.3436 no . 3_566
H16 H18 2.6785 no . 3_566
H16 H20 3.3442 no . 3_566
H16 H23 2.8957 no . 2_556
H17 C7 3.0222 no . 3_566
H17 C25 3.0531 no . 3_566
H17 H7 3.0612 no . 3_566
H17 H18 3.0256 no . 3_566
H17 H21 3.0314 no . 2_556
H17 H25 3.1043 no . 3_566
H18 C16 2.8255 no . 3_566
H18 C17 3.0172 no . 3_566
H18 H7 3.2609 no . 3_566
H18 H16 2.6785 no . 3_566
H18 H17 3.0256 no . 3_566
H20 O9 3.1288 no . 4_554
H20 C11 3.5543 no . 4_554
H20 C21 3.2296 no . 3_556
H20 C23 3.4223 no . 4_554
H20 H11B 3.0150 no . 4_554
H20 H12 3.4747 no . 1_545
H20 H16 3.3442 no . 3_566
H20 H21 2.7741 no . 3_556
H20 H23 3.4419 no . 4_554
H21 O9 2.7334 no . 2_546
H21 C5 3.4258 no . 2_546
H21 C8 3.0251 no . 2_546
H21 C11 3.5395 no . 2_546
H21 C13 3.5618 no . 2_546
H21 C14 3.5196 no . 2_546
H21 C16 3.5075 no . 2_546
H21 C17 3.0555 no . 2_546
H21 H11B 3.4111 no . 2_546
H21 H17 3.0314 no . 2_546
H21 H20 2.7741 no . 3_556
H22A Cl32 3.3669 no . 1_545
H22A H2 3.4047 no . 1_545
H22A H26B 2.8030 no . 2_646
H22B Cl31 3.3617 no . 3_666
H22B Cl32 3.1058 no . 1_545
H22B Cl32 3.2226 no . 3_666
H22B H26B 3.0621 no . 2_646
H22B H28A 2.8274 no . 2_646
H23 C10 3.2193 no . 2_546
H23 C16 2.9167 no . 2_546
H23 C17 3.4477 no . 2_546
H23 H10 3.3791 no . 2_546
H23 H16 2.8957 no . 2_546
H23 H20 3.4419 no . 4_555
H23 H25 3.2906 no . 3_556
H24A Cl1 3.4414 no . 4_554
H24A Cl31 3.1303 no . .
H24A Cl32 3.4475 no . 3_666
H24A H3A 3.1807 no . .
H24B Cl32 3.3730 no . 1_545
H24B H2 3.1693 no . 1_545
H24B H28A 3.4753 no . 4_554
H25 H7 3.2730 no . 3_556
H25 H17 3.1043 no . 3_566
H25 H23 3.2906 no . 3_556
H26A Cl1 3.0803 no . 2_656
H26A Cl32 3.4124 no . .
H26A C3 3.1283 no . .
H26A C27 3.3131 no . 2_656
H26A H3A 2.4220 no . .
H26A H3B 3.2773 no . .
H26A H27A 2.7186 no . 2_656
H26A H27B 2.9998 no . 2_656
H26B Cl32 3.1890 no . 2_646
H26B C22 3.3489 no . 2_656
H26B C27 3.3372 no . 2_656
H26B H22A 2.8030 no . 2_656
H26B H22B 3.0621 no . 2_656
H26B H27A 2.9497 no . 2_656
H26B H27B 2.9097 no . 2_656
H27A O19 3.5004 no . 2_646
H27A C26 3.1891 no . 2_646
H27A H26A 2.7186 no . 2_646
H27A H26B 2.9497 no . 2_646
H27B O19 2.7843 no . 2_646
H27B C26 3.1008 no . 2_646
H27B C28 3.2603 no . 2_646
H27B H3A 3.5846 no . .
H27B H11A 3.1937 no . 2_646
H27B H26A 2.9998 no . 2_646
H27B H26B 2.9097 no . 2_646
H27B H28A 2.9125 no . 2_646
H28A Cl31 3.4202 no . 4_565
H28A Cl32 3.3854 no . 2_646
H28A H15 3.5711 no . 4_555
H28A H22B 2.8274 no . 2_656
H28A H24B 3.4753 no . 4_555
H28A H27B 2.9125 no . 2_656
H28B H15 2.9474 no . 4_555
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 C4 C6 -60.9(9) no . . . .
Au1 As1 C4 C7 117.3(8) no . . . .
Au1 As1 C5 C17 151.7(7) no . . . .
Au1 As1 C5 C23 -25.7(9) no . . . .
Au1 As1 C13 C8 -36.3(10) no . . . .
Au1 As1 C13 C18 148.6(6) no . . . .
C4 As1 C5 C17 -86.1(9) no . . . .
C4 As1 C5 C23 96.5(9) no . . . .
C5 As1 C4 C6 178.7(8) no . . . .
C5 As1 C4 C7 -3.1(10) no . . . .
C4 As1 C13 C8 -164.0(8) no . . . .
C4 As1 C13 C18 20.9(10) no . . . .
C13 As1 C4 C6 70.1(9) no . . . .
C13 As1 C4 C7 -111.7(9) no . . . .
C5 As1 C13 C8 88.6(8) no . . . .
C5 As1 C13 C18 -86.5(9) no . . . .
C13 As1 C5 C17 21.9(9) no . . . .
C13 As1 C5 C23 -155.5(8) no . . . .
C8 O9 C11 C28 -94.4(12) no . . . .
C11 O9 C8 C13 155.3(10) no . . . .
C11 O9 C8 C14 -29.9(17) no . . . .
C26 O19 C28 C11 179.3(13) no . . . .
C28 O19 C26 C27 80(2) no . . . .
C6 O29 C24 C22 -150.0(10) no . . . .
C24 O29 C6 C4 164.5(11) no . . . .
C24 O29 C6 C15 -14.4(18) no . . . .
C22 O30 C27 C26 -177.7(13) no . . . .
C27 O30 C22 C24 167.8(13) no . . . .
C12 C2 C14 C8 2(3) no . . . .
C14 C2 C12 C18 -2(3) no . . . .
As1 C4 C6 O29 0.5(13) no . . . .
As1 C4 C6 C15 179.5(7) no . . . .
As1 C4 C7 C25 -178.8(7) no . . . .
C6 C4 C7 C25 -0.6(17) no . . . .
C7 C4 C6 O29 -177.8(10) no . . . .
C7 C4 C6 C15 1.2(17) no . . . .
As1 C5 C17 C16 -179.2(7) no . . . .
As1 C5 C23 C21 -179.3(8) no . . . .
C17 C5 C23 C21 3(2) no . . . .
C23 C5 C17 C16 -1.9(18) no . . . .
O29 C6 C15 C20 176.6(10) no . . . .
C4 C6 C15 C20 -2.2(19) no . . . .
C4 C7 C25 C20 1(2) no . . . .
O9 C8 C13 As1 -1.8(16) no . . . .
O9 C8 C13 C18 173.3(10) no . . . .
O9 C8 C14 C2 -175.2(11) no . . . .
C13 C8 C14 C2 -1(2) no . . . .
C14 C8 C13 As1 -176.7(11) no . . . .
C14 C8 C13 C18 -2(2) no . . . .
C16 C10 C21 C23 2(2) no . . . .
C21 C10 C16 C17 -1(2) no . . . .
O9 C11 C28 O19 71.6(14) no . . . .
C2 C12 C18 C13 -1(3) no . . . .
As1 C13 C18 C12 177.4(8) no . . . .
C8 C13 C18 C12 2.3(19) no . . . .
C6 C15 C20 C25 3(2) no . . . .
C10 C16 C17 C5 1(2) no . . . .
C15 C20 C25 C7 -2(2) no . . . .
C10 C21 C23 C5 -4(3) no . . . .
O30 C22 C24 O29 -66.0(16) no . . . .
O19 C26 C27 O30 64(2) no . . . .
