#------------------------------------------------------------------------------
#$Date: 2018-01-03 10:40:51 +0200 (Wed, 03 Jan 2018) $
#$Revision: 204686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548582.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_1548582
loop_
_publ_author_name
'Omar bin Shawkataly'
'Chin-Ping Goh'
'Abu Tariq'
'Imthyaz Ahmad Khan'
'Hoong-Kun Fun'
'Mohd Mustaqim Rosli'
_publ_section_title
;
 Synthesis, Spectral Characterization and Crystals Structure of some
 Arsane Derivatives of Gold (I) Complexes: A Comparative Density
 Functional Theory Study
;
_journal_name_full               'Plos One'
_journal_page_first              e0119620
_journal_paper_doi               10.1371/journal.pone.0119620
_journal_volume                  10
_journal_year                    2015
_chemical_formula_moiety         'C21 H21 As Au Cl'
_chemical_formula_sum            'C21 H21 As Au Cl'
_chemical_formula_weight         580.71
_chemical_name_systematic
; 
Chlorido[tris(p-tolylarsane)gold(I) 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   12.9884(9)
_cell_length_b                   17.0042(12)
_cell_length_c                   13.3251(9)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.87
_cell_volume                     2942.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer 
;
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.308
_exptl_absorpt_correction_T_max  0.2265
_exptl_absorpt_correction_T_min  0.1077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         6.038
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10193
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+27.7824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                9939
_reflns_number_total             10193
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pone.0119620.s001.cif
_cod_data_source_block           mo_at10a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1548582
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.20304(3) 0.80996(3) 0.91733(3) 0.03376(11) Uani 1 1 d . . .
As1A As 0.23758(9) 0.89715(7) 0.78662(8) 0.0313(2) Uani 1 1 d . . .
Cl1A Cl 0.1633(3) 0.72388(19) 1.0424(2) 0.0452(7) Uani 1 1 d . . .
C1A C 0.1186(8) 0.9602(6) 0.7528(8) 0.029(2) Uani 1 1 d . . .
C2A C 0.0444(9) 0.9727(7) 0.8252(8) 0.033(2) Uani 1 1 d . . .
H2AA H 0.0511 0.9488 0.8877 0.040 Uiso 1 1 calc R . .
C3A C -0.0378(9) 1.0195(7) 0.8059(9) 0.037(3) Uani 1 1 d . . .
H3AA H -0.0861 1.0283 0.8560 0.045 Uiso 1 1 calc R . .
C4A C -0.0515(9) 1.0552(7) 0.7111(9) 0.039(3) Uani 1 1 d . . .
C5A C 0.0255(10) 1.0428(7) 0.6403(9) 0.037(3) Uani 1 1 d . . .
H5AA H 0.0199 1.0669 0.5779 0.044 Uiso 1 1 calc R . .
C6A C 0.1098(8) 0.9958(8) 0.6602(7) 0.035(2) Uani 1 1 d . . .
H6AA H 0.1601 0.9882 0.6117 0.042 Uiso 1 1 calc R . .
C7A C 0.2747(9) 0.8507(6) 0.6605(8) 0.032(2) Uani 1 1 d . . .
C8A C 0.2077(9) 0.7959(7) 0.6164(9) 0.039(3) Uani 1 1 d . . .
H8AA H 0.1469 0.7819 0.6482 0.047 Uiso 1 1 calc R . .
C9A C 0.2327(10) 0.7631(7) 0.5262(9) 0.041(3) Uani 1 1 d . . .
H9AA H 0.1863 0.7285 0.4962 0.049 Uiso 1 1 calc R . .
C10A C 0.3246(9) 0.7794(7) 0.4771(9) 0.038(3) Uani 1 1 d . . .
C11A C 0.3902(11) 0.8319(8) 0.5231(9) 0.045(3) Uani 1 1 d . . .
H11A H 0.4526 0.8436 0.4928 0.054 Uiso 1 1 calc R . .
C12A C 0.3656(9) 0.8680(8) 0.6141(9) 0.041(3) Uani 1 1 d . . .
H12A H 0.4110 0.9039 0.6430 0.049 Uiso 1 1 calc R . .
C13A C 0.3483(9) 0.9705(7) 0.8125(8) 0.032(2) Uani 1 1 d . . .
C14A C 0.3625(10) 1.0383(7) 0.7517(9) 0.040(3) Uani 1 1 d . . .
H14A H 0.3148 1.0512 0.7020 0.048 Uiso 1 1 calc R . .
C15A C 0.4472(9) 1.0841(7) 0.7675(8) 0.038(3) Uani 1 1 d . . .
H15A H 0.4598 1.1257 0.7238 0.046 Uiso 1 1 calc R . .
C16A C 0.5152(9) 1.0711(8) 0.8462(9) 0.039(3) Uani 1 1 d . . .
C17A C 0.4971(10) 1.0072(8) 0.9095(9) 0.042(3) Uani 1 1 d . . .
H17A H 0.5398 0.9985 0.9646 0.051 Uiso 1 1 calc R . .
C18A C 0.4155(10) 0.9565(7) 0.8903(9) 0.037(3) Uani 1 1 d . . .
H18A H 0.4063 0.9125 0.9308 0.045 Uiso 1 1 calc R . .
C19A C -0.1437(11) 1.1054(10) 0.6916(10) 0.055(3) Uani 1 1 d . . .
H19A H -0.1466 1.1465 0.7409 0.083 Uiso 1 1 calc R . .
H19B H -0.2048 1.0739 0.6956 0.083 Uiso 1 1 calc R . .
H19C H -0.1389 1.1282 0.6259 0.083 Uiso 1 1 calc R . .
C20A C 0.3508(12) 0.7431(7) 0.3769(10) 0.046(3) Uani 1 1 d . . .
H20A H 0.2976 0.7553 0.3291 0.069 Uiso 1 1 calc R . .
H20B H 0.3562 0.6871 0.3841 0.069 Uiso 1 1 calc R . .
H20C H 0.4152 0.7638 0.3538 0.069 Uiso 1 1 calc R . .
C21A C 0.6087(11) 1.1229(9) 0.8592(10) 0.050(3) Uani 1 1 d . . .
H21A H 0.6247 1.1279 0.9293 0.075 Uiso 1 1 calc R . .
H21B H 0.5946 1.1739 0.8315 0.075 Uiso 1 1 calc R . .
H21C H 0.6661 1.0998 0.8250 0.075 Uiso 1 1 calc R . .
Au1B Au 0.11904(4) 0.21283(3) 0.30590(3) 0.03824(12) Uani 1 1 d . . .
As1B As 0.24161(9) 0.30133(7) 0.24376(8) 0.0367(3) Uani 1 1 d . . .
Cl1B Cl -0.0110(3) 0.13490(19) 0.3665(3) 0.0471(7) Uani 1 1 d . . .
C1B C 0.3784(9) 0.2604(7) 0.2150(9) 0.034(2) Uani 1 1 d . . .
C2B C 0.4386(10) 0.2392(7) 0.2979(9) 0.042(3) Uani 1 1 d . . .
H2BA H 0.4169 0.2500 0.3629 0.051 Uiso 1 1 calc R . .
C3B C 0.5310(10) 0.2020(8) 0.2807(8) 0.042(3) Uani 1 1 d . . .
H3BA H 0.5718 0.1871 0.3350 0.050 Uiso 1 1 calc R . .
C4B C 0.5648(9) 0.1861(7) 0.1839(9) 0.040(3) Uani 1 1 d . . .
C5B C 0.5081(11) 0.2103(9) 0.1054(9) 0.048(3) Uani 1 1 d . . .
H5BA H 0.5332 0.2035 0.0408 0.058 Uiso 1 1 calc R . .
C6B C 0.4106(10) 0.2459(7) 0.1194(9) 0.0376(18) Uani 1 1 d . . .
H6BA H 0.3695 0.2591 0.0646 0.045 Uiso 1 1 calc R . .
C7B C 0.2011(6) 0.3528(5) 0.1192(5) 0.0376(18) Uani 1 1 d G . .
C8B C 0.2589(6) 0.4161(5) 0.0852(6) 0.055(3) Uani 1 1 d GU . .
H8BA H 0.3146 0.4342 0.1228 0.066 Uiso 1 1 calc R . .
C9B C 0.2333(6) 0.4526(4) -0.0049(6) 0.044(2) Uani 1 1 d G . .
H9BA H 0.2719 0.4950 -0.0276 0.053 Uiso 1 1 calc R . .
C10B C 0.1500(6) 0.4256(5) -0.0611(5) 0.044(2) Uani 1 1 d G . .
C11B C 0.0923(5) 0.3623(5) -0.0272(6) 0.045(3) Uani 1 1 d G . .
H11B H 0.0365 0.3442 -0.0648 0.054 Uiso 1 1 calc R . .
C12B C 0.1178(6) 0.3258(4) 0.0630(6) 0.043(3) Uani 1 1 d G . .
H12B H 0.0792 0.2834 0.0857 0.052 Uiso 1 1 calc R . .
C13B C 0.2706(9) 0.3858(7) 0.3381(9) 0.038(3) Uani 1 1 d . . .
C14B C 0.3616(9) 0.4292(8) 0.3373(9) 0.038(3) Uani 1 1 d . . .
H14B H 0.4107 0.4210 0.2878 0.045 Uiso 1 1 calc R . .
C15B C 0.3775(10) 0.4848(7) 0.4116(9) 0.041(3) Uani 1 1 d . . .
H15B H 0.4388 0.5132 0.4116 0.050 Uiso 1 1 calc R . .
C16B C 0.3069(10) 0.5000(7) 0.4853(10) 0.045(3) Uani 1 1 d . . .
C17B C 0.2173(12) 0.4557(8) 0.4864(10) 0.049(3) Uani 1 1 d . . .
H17B H 0.1692 0.4646 0.5366 0.059 Uiso 1 1 calc R . .
C18B C 0.1971(11) 0.3976(9) 0.4140(9) 0.048(3) Uani 1 1 d . . .
H18B H 0.1371 0.3679 0.4160 0.057 Uiso 1 1 calc R . .
C19B C 0.6639(11) 0.1406(8) 0.1703(10) 0.048(3) Uani 1 1 d . . .
H19D H 0.6980 0.1585 0.1108 0.071 Uiso 1 1 calc R . .
H19E H 0.6486 0.0856 0.1641 0.071 Uiso 1 1 calc R . .
H19F H 0.7079 0.1489 0.2275 0.071 Uiso 1 1 calc R . .
C20B C 0.1292(11) 0.4636(9) -0.1617(11) 0.055(4) Uani 1 1 d . . .
H20D H 0.0642 0.4457 -0.1874 0.082 Uiso 1 1 calc R . .
H20E H 0.1829 0.4497 -0.2076 0.082 Uiso 1 1 calc R . .
H20F H 0.1275 0.5197 -0.1538 0.082 Uiso 1 1 calc R . .
C21B C 0.3242(15) 0.5637(9) 0.5622(11) 0.065(4) Uani 1 1 d . . .
H21D H 0.3533 0.6091 0.5302 0.098 Uiso 1 1 calc R . .
H21E H 0.3706 0.5450 0.6132 0.098 Uiso 1 1 calc R . .
H21F H 0.2597 0.5777 0.5922 0.098 Uiso 1 1 calc R . .
Au1C Au 0.29158(4) 0.09764(3) 0.40782(3) 0.03743(12) Uani 1 1 d . . .
As1C As 0.26554(9) 0.00864(7) 0.27603(8) 0.0324(2) Uani 1 1 d . . .
Cl1C Cl 0.3261(3) 0.1770(2) 0.5419(2) 0.0525(8) Uani 1 1 d . . .
C1C C 0.3875(9) -0.0547(8) 0.2432(9) 0.040(3) Uani 1 1 d . . .
C2C C 0.4678(10) -0.0544(9) 0.3124(10) 0.046(3) Uani 1 1 d . . .
H2CA H 0.4635 -0.0243 0.3705 0.056 Uiso 1 1 calc R . .
C3C C 0.5552(10) -0.1000(9) 0.2937(11) 0.052(3) Uani 1 1 d . . .
H3CA H 0.6105 -0.0980 0.3382 0.062 Uiso 1 1 calc R . .
C4C C 0.5607(10) -0.1478(8) 0.2104(10) 0.044(3) Uani 1 1 d . . .
C5C C 0.4770(10) -0.1466(7) 0.1416(9) 0.039(3) Uani 1 1 d . . .
H5CA H 0.4790 -0.1774 0.0840 0.047 Uiso 1 1 calc R . .
C6C C 0.3917(8) -0.0993(6) 0.1604(8) 0.028(2) Uani 1 1 d . . .
H6CA H 0.3371 -0.0987 0.1149 0.033 Uiso 1 1 calc R . .
C7C C 0.1614(9) -0.0692(7) 0.3054(8) 0.031(2) Uani 1 1 d . . .
C8C C 0.1398(10) -0.1309(8) 0.2433(8) 0.041(3) Uani 1 1 d . . .
H8CA H 0.1757 -0.1368 0.1836 0.050 Uiso 1 1 calc R . .
C9C C 0.0641(9) -0.1851(8) 0.2691(8) 0.036(2) Uani 1 1 d . . .
H9CA H 0.0490 -0.2268 0.2264 0.044 Uiso 1 1 calc R . .
C10C C 0.0106(9) -0.1767(7) 0.3597(8) 0.034(2) Uani 1 1 d . . .
C11C C 0.0363(10) -0.1159(8) 0.4234(8) 0.043(3) Uani 1 1 d . . .
H11C H 0.0038 -0.1118 0.4852 0.051 Uiso 1 1 calc R . .
C12C C 0.1110(9) -0.0600(7) 0.3963(8) 0.036(3) Uani 1 1 d . . .
H12C H 0.1262 -0.0179 0.4383 0.043 Uiso 1 1 calc R . .
C13C C 0.2230(9) 0.0533(7) 0.1491(8) 0.032(2) Uani 1 1 d . . .
C14C C 0.1202(10) 0.0672(8) 0.1314(9) 0.043(3) Uani 1 1 d . . .
H14C H 0.0712 0.0528 0.1786 0.052 Uiso 1 1 calc R . .
C15C C 0.0898(9) 0.1035(8) 0.0409(9) 0.042(3) Uani 1 1 d . . .
H15C H 0.0204 0.1127 0.0277 0.051 Uiso 1 1 calc R . .
C16C C 0.1626(9) 0.1252(6) -0.0276(8) 0.034(2) Uani 1 1 d . . .
C17C C 0.2653(11) 0.1128(8) -0.0083(9) 0.045(3) Uani 1 1 d . . .
H17C H 0.3146 0.1304 -0.0534 0.054 Uiso 1 1 calc R . .
C18C C 0.2959(10) 0.0736(8) 0.0796(10) 0.048(3) Uani 1 1 d . . .
H18C H 0.3648 0.0615 0.0906 0.057 Uiso 1 1 calc R . .
C19C C 0.6503(10) -0.1996(9) 0.1903(11) 0.051(3) Uani 1 1 d . . .
H19G H 0.6871 -0.2091 0.2517 0.077 Uiso 1 1 calc R . .
H19H H 0.6952 -0.1744 0.1431 0.077 Uiso 1 1 calc R . .
H19I H 0.6266 -0.2486 0.1629 0.077 Uiso 1 1 calc R . .
C20C C -0.0700(13) -0.2363(9) 0.3883(11) 0.055(4) Uani 1 1 d . . .
H20G H -0.0675 -0.2800 0.3428 0.083 Uiso 1 1 calc R . .
H20H H -0.1369 -0.2123 0.3849 0.083 Uiso 1 1 calc R . .
H20I H -0.0571 -0.2544 0.4554 0.083 Uiso 1 1 calc R . .
C21C C 0.1305(11) 0.1652(8) -0.1247(10) 0.046(3) Uani 1 1 d . . .
H21G H 0.1817 0.2032 -0.1432 0.069 Uiso 1 1 calc R . .
H21H H 0.0656 0.1912 -0.1154 0.069 Uiso 1 1 calc R . .
H21I H 0.1239 0.1266 -0.1768 0.069 Uiso 1 1 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 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
_geom_angle_site_symmetry_3
Cl1A Au1A As1A 177.83(9) . .
C7A As1A C1A 103.2(5) . .
C7A As1A C13A 103.4(5) . .
C1A As1A C13A 106.1(5) . .
C7A As1A Au1A 116.2(3) . .
C1A As1A Au1A 111.7(3) . .
C13A As1A Au1A 115.0(3) . .
C6A C1A C2A 120.2(10) . .
C6A C1A As1A 120.9(8) . .
C2A C1A As1A 118.8(8) . .
C3A C2A C1A 120.6(11) . .
C3A C2A H2AA 119.7 . .
C1A C2A H2AA 119.7 . .
C2A C3A C4A 121.1(11) . .
C2A C3A H3AA 119.4 . .
C4A C3A H3AA 119.4 . .
C5A C4A C3A 117.0(11) . .
C5A C4A C19A 123.1(12) . .
C3A C4A C19A 119.9(11) . .
C6A C5A C4A 121.9(11) . .
C6A C5A H5AA 119.0 . .
C4A C5A H5AA 119.0 . .
C1A C6A C5A 119.2(10) . .
C1A C6A H6AA 120.4 . .
C5A C6A H6AA 120.4 . .
C12A C7A C8A 119.2(11) . .
C12A C7A As1A 121.9(9) . .
C8A C7A As1A 118.9(9) . .
C9A C8A C7A 119.4(11) . .
C9A C8A H8AA 120.3 . .
C7A C8A H8AA 120.3 . .
C8A C9A C10A 122.8(11) . .
C8A C9A H9AA 118.6 . .
C10A C9A H9AA 118.6 . .
C11A C10A C9A 116.7(11) . .
C11A C10A C20A 121.1(11) . .
C9A C10A C20A 122.1(11) . .
C10A C11A C12A 121.9(12) . .
C10A C11A H11A 119.1 . .
C12A C11A H11A 119.1 . .
C7A C12A C11A 119.9(12) . .
C7A C12A H12A 120.0 . .
C11A C12A H12A 120.0 . .
C18A C13A C14A 119.2(11) . .
C18A C13A As1A 119.5(9) . .
C14A C13A As1A 121.3(8) . .
C15A C14A C13A 118.8(11) . .
C15A C14A H14A 120.6 . .
C13A C14A H14A 120.6 . .
C14A C15A C16A 122.4(12) . .
C14A C15A H15A 118.8 . .
C16A C15A H15A 118.8 . .
C15A C16A C17A 118.2(12) . .
C15A C16A C21A 120.1(12) . .
C17A C16A C21A 121.6(12) . .
C18A C17A C16A 120.2(11) . .
C18A C17A H17A 119.9 . .
C16A C17A H17A 119.9 . .
C13A C18A C17A 120.9(11) . .
C13A C18A H18A 119.6 . .
C17A C18A H18A 119.6 . .
C4A C19A H19A 109.5 . .
C4A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C4A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C10A C20A H20A 109.5 . .
C10A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C10A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C16A C21A H21A 109.5 . .
C16A C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C16A C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
Cl1B Au1B As1B 175.07(9) . .
Cl1B Au1B Au1C 90.69(9) . .
As1B Au1B Au1C 93.79(3) . .
C13B As1B C7B 105.7(4) . .
C13B As1B C1B 102.6(5) . .
C7B As1B C1B 103.6(4) . .
C13B As1B Au1B 112.0(4) . .
C7B As1B Au1B 114.1(2) . .
C1B As1B Au1B 117.5(4) . .
C6B C1B C2B 121.2(11) . .
C6B C1B As1B 122.2(9) . .
C2B C1B As1B 116.3(9) . .
C3B C2B C1B 118.0(11) . .
C3B C2B H2BA 121.0 . .
C1B C2B H2BA 121.0 . .
C2B C3B C4B 121.6(11) . .
C2B C3B H3BA 119.2 . .
C4B C3B H3BA 119.2 . .
C5B C4B C3B 119.3(11) . .
C5B C4B C19B 121.8(11) . .
C3B C4B C19B 118.9(11) . .
C4B C5B C6B 121.1(11) . .
C4B C5B H5BA 119.5 . .
C6B C5B H5BA 119.5 . .
C1B C6B C5B 118.6(11) . .
C1B C6B H6BA 120.7 . .
C5B C6B H6BA 120.7 . .
C8B C7B C12B 120.0 . .
C8B C7B As1B 118.8(4) . .
C12B C7B As1B 121.2(4) . .
C7B C8B C9B 120.0 . .
C7B C8B H8BA 120.0 . .
C9B C8B H8BA 120.0 . .
C8B C9B C10B 120.0 . .
C8B C9B H9BA 120.0 . .
C10B C9B H9BA 120.0 . .
C9B C10B C11B 120.0 . .
C9B C10B C20B 118.1(8) . .
C11B C10B C20B 121.8(8) . .
C12B C11B C10B 120.0 . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B C12B C7B 120.0 . .
C11B C12B H12B 120.0 . .
C7B C12B H12B 120.0 . .
C14B C13B C18B 120.6(11) . .
C14B C13B As1B 123.2(9) . .
C18B C13B As1B 116.1(10) . .
C15B C14B C13B 118.7(11) . .
C15B C14B H14B 120.7 . .
C13B C14B H14B 120.7 . .
C16B C15B C14B 122.9(12) . .
C16B C15B H15B 118.6 . .
C14B C15B H15B 118.6 . .
C15B C16B C17B 118.0(12) . .
C15B C16B C21B 121.6(13) . .
C17B C16B C21B 120.4(14) . .
C16B C17B C18B 121.9(13) . .
C16B C17B H17B 119.1 . .
C18B C17B H17B 119.1 . .
C17B C18B C13B 118.0(13) . .
C17B C18B H18B 121.0 . .
C13B C18B H18B 121.0 . .
C4B C19B H19D 109.5 . .
C4B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C4B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C10B C20B H20D 109.5 . .
C10B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C10B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C16B C21B H21D 109.5 . .
C16B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C16B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
Cl1C Au1C As1C 175.29(10) . .
Cl1C Au1C Au1B 95.86(10) . .
As1C Au1C Au1B 88.84(3) . .
C13C As1C C7C 104.5(5) . .
C13C As1C C1C 104.3(5) . .
C7C As1C C1C 103.6(5) . .
C13C As1C Au1C 116.2(3) . .
C7C As1C Au1C 112.9(3) . .
C1C As1C Au1C 114.0(4) . .
C6C C1C C2C 121.0(11) . .
C6C C1C As1C 122.0(9) . .
C2C C1C As1C 117.0(10) . .
C1C C2C C3C 119.2(12) . .
C1C C2C H2CA 120.4 . .
C3C C2C H2CA 120.4 . .
C4C C3C C2C 121.1(13) . .
C4C C3C H3CA 119.4 . .
C2C C3C H3CA 119.4 . .
C3C C4C C5C 117.9(12) . .
C3C C4C C19C 122.7(13) . .
C5C C4C C19C 119.4(12) . .
C6C C5C C4C 120.1(11) . .
C6C C5C H5CA 120.0 . .
C4C C5C H5CA 120.0 . .
C1C C6C C5C 120.7(11) . .
C1C C6C H6CA 119.6 . .
C5C C6C H6CA 119.6 . .
C8C C7C C12C 121.2(10) . .
C8C C7C As1C 123.1(8) . .
C12C C7C As1C 115.7(8) . .
C7C C8C C9C 120.2(10) . .
C7C C8C H8CA 119.9 . .
C9C C8C H8CA 119.9 . .
C8C C9C C10C 119.9(11) . .
C8C C9C H9CA 120.0 . .
C10C C9C H9CA 120.0 . .
C11C C10C C9C 119.2(11) . .
C11C C10C C20C 120.9(10) . .
C9C C10C C20C 119.8(11) . .
C10C C11C C12C 120.9(10) . .
C10C C11C H11C 119.6 . .
C12C C11C H11C 119.6 . .
C7C C12C C11C 118.5(11) . .
C7C C12C H12C 120.7 . .
C11C C12C H12C 120.7 . .
C18C C13C C14C 120.9(11) . .
C18C C13C As1C 119.7(10) . .
C14C C13C As1C 119.4(9) . .
C13C C14C C15C 119.3(10) . .
C13C C14C H14C 120.3 . .
C15C C14C H14C 120.3 . .
C16C C15C C14C 119.8(11) . .
C16C C15C H15C 120.1 . .
C14C C15C H15C 120.1 . .
C15C C16C C17C 120.5(11) . .
C15C C16C C21C 120.1(11) . .
C17C C16C C21C 119.4(11) . .
C16C C17C C18C 120.0(11) . .
C16C C17C H17C 120.0 . .
C18C C17C H17C 120.0 . .
C13C C18C C17C 119.3(12) . .
C13C C18C H18C 120.3 . .
C17C C18C H18C 120.3 . .
C4C C19C H19G 109.5 . .
C4C C19C H19H 109.5 . .
H19G C19C H19H 109.5 . .
C4C C19C H19I 109.5 . .
H19G C19C H19I 109.5 . .
H19H C19C H19I 109.5 . .
C10C C20C H20G 109.5 . .
C10C C20C H20H 109.5 . .
H20G C20C H20H 109.5 . .
C10C C20C H20I 109.5 . .
H20G C20C H20I 109.5 . .
H20H C20C H20I 109.5 . .
C16C C21C H21G 109.5 . .
C16C C21C H21H 109.5 . .
H21G C21C H21H 109.5 . .
C16C C21C H21I 109.5 . .
H21G C21C H21I 109.5 . .
H21H C21C H21I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1A Cl1A 2.280(3) .
Au1A As1A 2.3327(12) .
As1A C7A 1.920(11) .
As1A C1A 1.933(10) .
As1A C13A 1.933(11) .
C1A C6A 1.378(15) .
C1A C2A 1.384(16) .
C2A C3A 1.356(18) .
C2A H2AA 0.9300 .
C3A C4A 1.412(18) .
C3A H3AA 0.9300 .
C4A C5A 1.395(17) .
C4A C19A 1.492(19) .
C5A C6A 1.381(17) .
C5A H5AA 0.9300 .
C6A H6AA 0.9300 .
C7A C12A 1.368(17) .
C7A C8A 1.402(17) .
C8A C9A 1.365(17) .
C8A H8AA 0.9300 .
C9A C10A 1.392(18) .
C9A H9AA 0.9300 .
C10A C11A 1.376(19) .
C10A C20A 1.512(17) .
C11A C12A 1.398(17) .
C11A H11A 0.9300 .
C12A H12A 0.9300 .
C13A C18A 1.373(17) .
C13A C14A 1.423(16) .
C14A C15A 1.364(18) .
C14A H14A 0.9300 .
C15A C16A 1.386(18) .
C15A H15A 0.9300 .
C16A C17A 1.396(19) .
C16A C21A 1.509(18) .
C17A C18A 1.388(18) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
Au1B Cl1B 2.297(3) .
Au1B As1B 2.3450(13) .
Au1B Au1C 3.2665(7) .
As1B C13B 1.945(12) .
As1B C7B 1.946(6) .
As1B C1B 1.948(12) .
C1B C6B 1.366(16) .
C1B C2B 1.398(18) .
C2B C3B 1.378(18) .
C2B H2BA 0.9300 .
C3B C4B 1.390(17) .
C3B H3BA 0.9300 .
C4B C5B 1.340(18) .
C4B C19B 1.513(17) .
C5B C6B 1.417(18) .
C5B H5BA 0.9300 .
C6B H6BA 0.9300 .
C7B C8B 1.3900 .
C7B C12B 1.3900 .
C8B C9B 1.3900 .
C8B H8BA 0.9300 .
C9B C10B 1.3900 .
C9B H9BA 0.9300 .
C10B C11B 1.3900 .
C10B C20B 1.510(16) .
C11B C12B 1.3900 .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C14B 1.394(18) .
C13B C18B 1.408(16) .
C14B C15B 1.384(18) .
C14B H14B 0.9300 .
C15B C16B 1.372(19) .
C15B H15B 0.9300 .
C16B C17B 1.39(2) .
C16B C21B 1.508(19) .
C17B C18B 1.404(19) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
C21B H21D 0.9600 .
C21B H21E 0.9600 .
C21B H21F 0.9600 .
Au1C Cl1C 2.282(3) .
Au1C As1C 2.3414(12) .
As1C C13C 1.932(11) .
As1C C7C 1.934(11) .
As1C C1C 1.966(12) .
C1C C6C 1.341(17) .
C1C C2C 1.388(18) .
C2C C3C 1.40(2) .
C2C H2CA 0.9300 .
C3C C4C 1.38(2) .
C3C H3CA 0.9300 .
C4C C5C 1.418(19) .
C4C C19C 1.485(18) .
C5C C6C 1.392(16) .
C5C H5CA 0.9300 .
C6C H6CA 0.9300 .
C7C C8C 1.364(17) .
C7C C12C 1.389(15) .
C8C C9C 1.392(17) .
C8C H8CA 0.9300 .
C9C C10C 1.403(16) .
C9C H9CA 0.9300 .
C10C C11C 1.378(18) .
C10C C20C 1.508(17) .
C11C C12C 1.407(17) .
C11C H11C 0.9300 .
C12C H12C 0.9300 .
C13C C18C 1.373(16) .
C13C C14C 1.376(18) .
C14C C15C 1.409(19) .
C14C H14C 0.9300 .
C15C C16C 1.368(16) .
C15C H15C 0.9300 .
C16C C17C 1.374(18) .
C16C C21C 1.517(17) .
C17C C18C 1.403(18) .
C17C H17C 0.9300 .
C18C H18C 0.9300 .
C19C H19G 0.9600 .
C19C H19H 0.9600 .
C19C H19I 0.9600 .
C20C H20G 0.9600 .
C20C H20H 0.9600 .
C20C H20I 0.9600 .
C21C H21G 0.9600 .
C21C H21H 0.9600 .
C21C H21I 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7A As1A C1A C6A -33.0(10) . . . .
C13A As1A C1A C6A 75.4(10) . . . .
Au1A As1A C1A C6A -158.6(8) . . . .
C7A As1A C1A C2A 150.5(9) . . . .
C13A As1A C1A C2A -101.2(9) . . . .
Au1A As1A C1A C2A 24.9(10) . . . .
C6A C1A C2A C3A 0.5(17) . . . .
As1A C1A C2A C3A 177.0(8) . . . .
C1A C2A C3A C4A 1.6(17) . . . .
C2A C3A C4A C5A -2.8(17) . . . .
C2A C3A C4A C19A 179.1(12) . . . .
C3A C4A C5A C6A 2.1(17) . . . .
C19A C4A C5A C6A -179.8(12) . . . .
C2A C1A C6A C5A -1.1(17) . . . .
As1A C1A C6A C5A -177.6(9) . . . .
C4A C5A C6A C1A -0.2(18) . . . .
C1A As1A C7A C12A 114.7(10) . . . .
C13A As1A C7A C12A 4.3(11) . . . .
Au1A As1A C7A C12A -122.7(9) . . . .
C1A As1A C7A C8A -67.1(10) . . . .
C13A As1A C7A C8A -177.4(9) . . . .
Au1A As1A C7A C8A 55.6(10) . . . .
C12A C7A C8A C9A -2.5(18) . . . .
As1A C7A C8A C9A 179.2(10) . . . .
C7A C8A C9A C10A 3(2) . . . .
C8A C9A C10A C11A -1.1(19) . . . .
C8A C9A C10A C20A -179.6(12) . . . .
C9A C10A C11A C12A -0.7(19) . . . .
C20A C10A C11A C12A 177.7(12) . . . .
C8A C7A C12A C11A 0.7(18) . . . .
As1A C7A C12A C11A 179.0(10) . . . .
C10A C11A C12A C7A 1(2) . . . .
C7A As1A C13A C18A -111.8(10) . . . .
C1A As1A C13A C18A 140.0(9) . . . .
Au1A As1A C13A C18A 16.0(11) . . . .
C7A As1A C13A C14A 67.4(10) . . . .
C1A As1A C13A C14A -40.8(11) . . . .
Au1A As1A C13A C14A -164.8(8) . . . .
C18A C13A C14A C15A 5.2(18) . . . .
As1A C13A C14A C15A -174.0(9) . . . .
C13A C14A C15A C16A -5.8(19) . . . .
C14A C15A C16A C17A 1.8(18) . . . .
C14A C15A C16A C21A 179.1(12) . . . .
C15A C16A C17A C18A 2.9(18) . . . .
C21A C16A C17A C18A -174.3(12) . . . .
C14A C13A C18A C17A -0.6(18) . . . .
As1A C13A C18A C17A 178.6(9) . . . .
C16A C17A C18A C13A -3.5(18) . . . .
Au1C Au1B As1B C13B -91.2(4) . . . .
Au1C Au1B As1B C7B 148.8(3) . . . .
Au1C Au1B As1B C1B 27.2(4) . . . .
C13B As1B C1B C6B -132.8(11) . . . .
C7B As1B C1B C6B -23.0(11) . . . .
Au1B As1B C1B C6B 103.9(10) . . . .
C13B As1B C1B C2B 53.3(10) . . . .
C7B As1B C1B C2B 163.1(9) . . . .
Au1B As1B C1B C2B -70.1(10) . . . .
C6B C1B C2B C3B -1.1(19) . . . .
As1B C1B C2B C3B 172.9(9) . . . .
C1B C2B C3B C4B 0.6(19) . . . .
C2B C3B C4B C5B 3(2) . . . .
C2B C3B C4B C19B -176.3(12) . . . .
C3B C4B C5B C6B -5(2) . . . .
C19B C4B C5B C6B 173.7(13) . . . .
C2B C1B C6B C5B -1.4(19) . . . .
As1B C1B C6B C5B -175.0(10) . . . .
C4B C5B C6B C1B 5(2) . . . .
C13B As1B C7B C8B 45.1(6) . . . .
C1B As1B C7B C8B -62.4(6) . . . .
Au1B As1B C7B C8B 168.6(4) . . . .
C13B As1B C7B C12B -136.7(6) . . . .
C1B As1B C7B C12B 115.8(6) . . . .
Au1B As1B C7B C12B -13.1(6) . . . .
C12B C7B C8B C9B 0.0 . . . .
As1B C7B C8B C9B 178.2(6) . . . .
C7B C8B C9B C10B 0.0 . . . .
C8B C9B C10B C11B 0.0 . . . .
C8B C9B C10B C20B -176.2(10) . . . .
C9B C10B C11B C12B 0.0 . . . .
C20B C10B C11B C12B 176.0(10) . . . .
C10B C11B C12B C7B 0.0 . . . .
C8B C7B C12B C11B 0.0 . . . .
As1B C7B C12B C11B -178.2(6) . . . .
C7B As1B C13B C14B -78.0(10) . . . .
C1B As1B C13B C14B 30.2(11) . . . .
Au1B As1B C13B C14B 157.1(9) . . . .
C7B As1B C13B C18B 106.7(10) . . . .
C1B As1B C13B C18B -145.1(10) . . . .
Au1B As1B C13B C18B -18.2(11) . . . .
C18B C13B C14B C15B -0.9(18) . . . .
As1B C13B C14B C15B -176.0(9) . . . .
C13B C14B C15B C16B -1.0(18) . . . .
C14B C15B C16B C17B 2.0(18) . . . .
C14B C15B C16B C21B -177.0(12) . . . .
C15B C16B C17B C18B -1(2) . . . .
C21B C16B C17B C18B 177.9(13) . . . .
C16B C17B C18B C13B -1(2) . . . .
C14B C13B C18B C17B 2(2) . . . .
As1B C13B C18B C17B 177.2(10) . . . .
Cl1B Au1B Au1C Cl1C -101.97(13) . . . .
As1B Au1B Au1C Cl1C 75.97(10) . . . .
Cl1B Au1B Au1C As1C 77.74(9) . . . .
As1B Au1B Au1C As1C -104.32(4) . . . .
Au1B Au1C As1C C13C 29.2(4) . . . .
Au1B Au1C As1C C7C -91.5(3) . . . .
Au1B Au1C As1C C1C 150.6(4) . . . .
C13C As1C C1C C6C -41.4(11) . . . .
C7C As1C C1C C6C 67.7(11) . . . .
Au1C As1C C1C C6C -169.2(9) . . . .
C13C As1C C1C C2C 141.7(10) . . . .
C7C As1C C1C C2C -109.2(11) . . . .
Au1C As1C C1C C2C 13.9(11) . . . .
C6C C1C C2C C3C 2(2) . . . .
As1C C1C C2C C3C 178.5(11) . . . .
C1C C2C C3C C4C -3(2) . . . .
C2C C3C C4C C5C 3(2) . . . .
C2C C3C C4C C19C -177.3(13) . . . .
C3C C4C C5C C6C -1.3(19) . . . .
C19C C4C C5C C6C 178.9(11) . . . .
C2C C1C C6C C5C 0.0(18) . . . .
As1C C1C C6C C5C -176.8(9) . . . .
C4C C5C C6C C1C -0.1(18) . . . .
C13C As1C C7C C8C 58.7(11) . . . .
C1C As1C C7C C8C -50.3(11) . . . .
Au1C As1C C7C C8C -174.1(9) . . . .
C13C As1C C7C C12C -123.1(9) . . . .
C1C As1C C7C C12C 127.9(9) . . . .
Au1C As1C C7C C12C 4.0(10) . . . .
C12C C7C C8C C9C 1.7(19) . . . .
As1C C7C C8C C9C 179.8(9) . . . .
C7C C8C C9C C10C -0.6(19) . . . .
C8C C9C C10C C11C -2.0(18) . . . .
C8C C9C C10C C20C -178.9(13) . . . .
C9C C10C C11C C12C 3.6(19) . . . .
C20C C10C C11C C12C -179.5(13) . . . .
C8C C7C C12C C11C -0.1(18) . . . .
As1C C7C C12C C11C -178.3(9) . . . .
C10C C11C C12C C7C -2.6(19) . . . .
C7C As1C C13C C18C -142.9(10) . . . .
C1C As1C C13C C18C -34.4(11) . . . .
Au1C As1C C13C C18C 92.1(10) . . . .
C7C As1C C13C C14C 39.6(11) . . . .
C1C As1C C13C C14C 148.1(10) . . . .
Au1C As1C C13C C14C -85.4(10) . . . .
C18C C13C C14C C15C -0.7(19) . . . .
As1C C13C C14C C15C 176.8(9) . . . .
C13C C14C C15C C16C -0.7(19) . . . .
C14C C15C C16C C17C -0.8(18) . . . .
C14C C15C C16C C21C -179.3(12) . . . .
C15C C16C C17C C18C 3.6(19) . . . .
C21C C16C C17C C18C -177.9(12) . . . .
C14C C13C C18C C17C 3(2) . . . .
As1C C13C C18C C17C -174.0(10) . . . .
C16C C17C C18C C13C -5(2) . . . .
