#------------------------------------------------------------------------------
#$Date: 2024-11-29 04:53:50 +0200 (Fri, 29 Nov 2024) $
#$Revision: 296162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573343.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_1573343
_journal_coeditor_code           YZ2060
_journal_paper_doi               10.1107/S2056989024010788
_chemical_formula_iupac          '[Au (C11 H25 P1 S1)2] [Au I2]0.095 (I3)0.905'
_chemical_formula_moiety
'C22 H50 Au P2 S2 +, 0.905(I3 -), 0.095(Au I2 -)'
_chemical_formula_sum            'C22 H50 Au1.095 I2.905 P2 S2'
_chemical_formula_weight         1025.00
_chemical_name_systematic
;
Bis(di-tert-butylisopropylphosphine sulfide-κS)gold(I)
triiodide/diiodidoaurate(I)(0.905/0.095)
;
_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_creation_method           SHELXL2019/3
_cell_angle_alpha                110.531(3)
_cell_angle_beta                 90.770(3)
_cell_angle_gamma                94.514(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7116(3)
_cell_length_b                   12.2732(4)
_cell_length_c                   16.2730(4)
_cell_measurement_reflns_used    26959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7553
_cell_measurement_theta_min      2.3427
_cell_volume                     1622.76(9)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '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  0.0448
_diffrn_reflns_av_unetI/netI     0.0221
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            126632
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    7.961
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.1504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'dichroic yellow/orange'
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0226
_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)+(0.0125P)²+2.2996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                8340
_reflns_number_total             9377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2060.cif
_cod_data_source_block           2
_cod_database_code               1573343
_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.
;
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.50373(2) 0.25698(2) 0.24984(2) 0.01671(3) Uani d 1 . .
P P1 0.25872(7) 0.28505(5) 0.09266(4) 0.01014(11) Uani d 1 . .
P P2 0.74234(7) 0.21812(5) 0.40465(4) 0.01133(11) Uani d 1 . .
S S1 0.28030(7) 0.18234(5) 0.16611(4) 0.01590(12) Uani d 1 . .
S S2 0.73098(8) 0.32379(6) 0.33205(4) 0.01921(13) Uani d 1 . .
C C1 0.0611(3) 0.2381(2) 0.03802(16) 0.0140(5) Uani d 1 . .
C C2 0.4164(3) 0.2634(2) 0.01171(16) 0.0140(5) Uani d 1 . .
C C3 0.2788(3) 0.4396(2) 0.16651(16) 0.0156(5) Uani d 1 . .
H H3 0.382485 0.451579 0.197043 0.019 Uiso calc 1 . .
C C4 0.9522(3) 0.2253(2) 0.43563(17) 0.0159(5) Uani d 1 . .
C C5 0.6188(3) 0.2727(2) 0.50218(16) 0.0168(5) Uani d 1 . .
C C6 0.6627(3) 0.0689(2) 0.33718(16) 0.0166(5) Uani d 1 . .
H H6 0.554657 0.077551 0.320433 0.020 Uiso calc 1 . .
C C11 -0.0546(3) 0.2196(2) 0.10396(18) 0.0206(5) Uani d 1 . .
H H11A -0.157254 0.195041 0.074875 0.031 Uiso calc 1 . .
H H11B -0.058100 0.292833 0.153770 0.031 Uiso calc 1 . .
H H11C -0.021949 0.159041 0.125072 0.031 Uiso calc 1 . .
C C12 0.0041(3) 0.3307(2) 0.00355(17) 0.0195(5) Uani d 1 . .
H H12A 0.083851 0.352531 -0.031180 0.029 Uiso calc 1 . .
H H12B -0.017496 0.399994 0.053311 0.029 Uiso calc 1 . .
H H12C -0.090092 0.298493 -0.033373 0.029 Uiso calc 1 . .
C C13 0.0634(3) 0.1205(2) -0.03795(17) 0.0196(5) Uani d 1 . .
H H13A 0.109107 0.064376 -0.016607 0.029 Uiso calc 1 . .
H H13B 0.124738 0.131430 -0.084949 0.029 Uiso calc 1 . .
H H13C -0.042230 0.090662 -0.060705 0.029 Uiso calc 1 . .
C C21 0.3751(3) 0.2972(2) -0.06809(16) 0.0166(5) Uani d 1 . .
H H21A 0.352971 0.379306 -0.047848 0.025 Uiso calc 1 . .
H H21B 0.284130 0.247760 -0.100196 0.025 Uiso calc 1 . .
H H21C 0.462025 0.286065 -0.106962 0.025 Uiso calc 1 . .
C C22 0.4547(3) 0.1350(2) -0.02038(17) 0.0196(5) Uani d 1 . .
H H22A 0.536933 0.124123 -0.062301 0.029 Uiso calc 1 . .
H H22B 0.362600 0.083924 -0.049113 0.029 Uiso calc 1 . .
H H22C 0.488982 0.115234 0.029880 0.029 Uiso calc 1 . .
C C23 0.5632(3) 0.3387(2) 0.05888(17) 0.0188(5) Uani d 1 . .
H H23A 0.648855 0.321835 0.019198 0.028 Uiso calc 1 . .
H H23B 0.588313 0.320544 0.111294 0.028 Uiso calc 1 . .
H H23C 0.545850 0.421498 0.076196 0.028 Uiso calc 1 . .
C C31 0.1634(3) 0.4645(2) 0.23959(18) 0.0236(6) Uani d 1 . .
H H31A 0.190894 0.542305 0.283457 0.035 Uiso calc 1 . .
H H31B 0.165803 0.405732 0.267569 0.035 Uiso calc 1 . .
H H31C 0.059497 0.461354 0.214498 0.035 Uiso calc 1 . .
C C32 0.2801(3) 0.5325(2) 0.12362(18) 0.0211(5) Uani d 1 . .
H H32A 0.176262 0.533646 0.100183 0.032 Uiso calc 1 . .
H H32B 0.351779 0.514124 0.075709 0.032 Uiso calc 1 . .
H H32C 0.313120 0.609304 0.167509 0.032 Uiso calc 1 . .
C C41 1.0466(3) 0.2156(3) 0.35397(19) 0.0278(6) Uani d 1 . .
H H41A 1.156304 0.216421 0.368599 0.042 Uiso calc 1 . .
H H41B 1.030721 0.281864 0.335385 0.042 Uiso calc 1 . .
H H41C 1.012700 0.142513 0.306155 0.042 Uiso calc 1 . .
C C42 0.9882(3) 0.1252(2) 0.46698(18) 0.0195(5) Uani d 1 . .
H H42A 1.096259 0.136446 0.488027 0.029 Uiso calc 1 . .
H H42B 0.969912 0.050530 0.418066 0.029 Uiso calc 1 . .
H H42C 0.921310 0.124748 0.514831 0.029 Uiso calc 1 . .
C C43 1.0022(3) 0.3436(2) 0.5072(2) 0.0270(6) Uani d 1 . .
H H43A 0.954964 0.347168 0.562308 0.040 Uiso calc 1 . .
H H43B 0.968906 0.406580 0.489182 0.040 Uiso calc 1 . .
H H43C 1.114691 0.352518 0.515839 0.040 Uiso calc 1 . .
C C51 0.6605(3) 0.2279(2) 0.57614(16) 0.0183(5) Uani d 1 . .
H H51A 0.589942 0.255736 0.624005 0.027 Uiso calc 1 . .
H H51B 0.766554 0.257170 0.598275 0.027 Uiso calc 1 . .
H H51C 0.651552 0.142307 0.553280 0.027 Uiso calc 1 . .
C C52 0.6331(4) 0.4070(2) 0.53822(19) 0.0274(6) Uani d 1 . .
H H52A 0.564911 0.434864 0.587267 0.041 Uiso calc 1 . .
H H52B 0.603669 0.435682 0.491623 0.041 Uiso calc 1 . .
H H52C 0.739931 0.436163 0.558727 0.041 Uiso calc 1 . .
C C53 0.4496(3) 0.2314(3) 0.47060(18) 0.0266(6) Uani d 1 . .
H H53A 0.435719 0.145845 0.449274 0.040 Uiso calc 1 . .
H H53B 0.423155 0.258898 0.422923 0.040 Uiso calc 1 . .
H H53C 0.382287 0.263132 0.519520 0.040 Uiso calc 1 . .
C C61 0.7416(4) 0.0194(2) 0.24994(17) 0.0262(6) Uani d 1 . .
H H61A 0.844467 -0.001093 0.260923 0.039 Uiso calc 1 . .
H H61B 0.750922 0.078131 0.221762 0.039 Uiso calc 1 . .
H H61C 0.680021 -0.050582 0.211308 0.039 Uiso calc 1 . .
C C62 0.6471(3) -0.0223(2) 0.38232(18) 0.0231(6) Uani d 1 . .
H H62A 0.596151 -0.095629 0.341325 0.035 Uiso calc 1 . .
H H62B 0.585472 0.006545 0.434284 0.035 Uiso calc 1 . .
H H62C 0.749663 -0.035814 0.400115 0.035 Uiso calc 1 . .
I I1 1.24962(4) 0.90557(3) 0.24034(3) 0.02342(7) Uani d 0.9052(15) A 1
I I2 0.98122(13) 0.75765(10) 0.25759(8) 0.01456(8) Uani d 0.9052(15) A 1
I I3 0.71555(5) 0.60471(3) 0.27064(2) 0.02255(7) Uani d 0.9052(15) A 1
I I1' 1.2208(6) 0.8932(4) 0.2456(3) 0.0290(6) Uiso d 0.0948(15) A 2
Au Au2 0.9862(10) 0.7607(7) 0.2573(6) 0.0290(6) Uiso d 0.0948(15) A 2
I I3' 0.7616(5) 0.6281(3) 0.26689(19) 0.0290(6) Uiso d 0.0948(15) A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Au1 S2 . . 177.53(2) y
C3 P1 C1 . . 112.59(11) ?
C3 P1 C2 . . 108.03(11) ?
C1 P1 C2 . . 112.88(11) ?
C3 P1 S1 . . 108.65(8) ?
C1 P1 S1 . . 104.29(8) ?
C2 P1 S1 . . 110.30(8) ?
C6 P2 C4 . . 112.49(12) ?
C6 P2 C5 . . 107.84(12) ?
C4 P2 C5 . . 113.30(11) ?
C6 P2 S2 . . 108.92(8) ?
C4 P2 S2 . . 105.29(8) ?
C5 P2 S2 . . 108.89(8) ?
P1 S1 Au1 . . 104.94(3) y
P2 S2 Au1 . . 104.09(3) y
C13 C1 C12 . . 110.1(2) ?
C13 C1 C11 . . 107.3(2) ?
C12 C1 C11 . . 108.4(2) ?
C13 C1 P1 . . 109.70(17) ?
C12 C1 P1 . . 111.27(17) ?
C11 C1 P1 . . 110.06(17) ?
C23 C2 C21 . . 108.54(19) ?
C23 C2 C22 . . 107.1(2) ?
C21 C2 C22 . . 109.4(2) ?
C23 C2 P1 . . 108.77(17) ?
C21 C2 P1 . . 113.15(16) ?
C22 C2 P1 . . 109.72(16) ?
C32 C3 C31 . . 110.3(2) ?
C32 C3 P1 . . 117.22(18) ?
C31 C3 P1 . . 112.25(17) ?
C32 C3 H3 . . 105.3 ?
C31 C3 H3 . . 105.3 ?
P1 C3 H3 . . 105.3 ?
C43 C4 C42 . . 110.2(2) ?
C43 C4 C41 . . 108.0(2) ?
C42 C4 C41 . . 108.2(2) ?
C43 C4 P2 . . 109.77(18) ?
C42 C4 P2 . . 112.05(17) ?
C41 C4 P2 . . 108.55(17) ?
C51 C5 C52 . . 109.4(2) ?
C51 C5 C53 . . 109.3(2) ?
C52 C5 C53 . . 107.4(2) ?
C51 C5 P2 . . 112.75(17) ?
C52 C5 P2 . . 109.88(18) ?
C53 C5 P2 . . 107.95(17) ?
C61 C6 C62 . . 110.2(2) ?
C61 C6 P2 . . 113.15(18) ?
C62 C6 P2 . . 117.28(18) ?
C61 C6 H6 . . 105.0 ?
C62 C6 H6 . . 105.0 ?
P2 C6 H6 . . 105.0 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C4 C41 H41A . . 109.5 ?
C4 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C4 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C4 C42 H42A . . 109.5 ?
C4 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C4 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C4 C43 H43A . . 109.5 ?
C4 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C4 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C5 C51 H51A . . 109.5 ?
C5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C5 C52 H52A . . 109.5 ?
C5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C5 C53 H53A . . 109.5 ?
C5 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C5 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C6 C61 H61A . . 109.5 ?
C6 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C6 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C6 C62 H62A . . 109.5 ?
C6 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C6 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
I3 I2 I1 . . 178.44(5) y
I3' Au2 I1' . . 178.7(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 S1 . 2.2928(6) y
Au1 S2 . 2.2990(7) y
P1 C3 . 1.848(2) ?
P1 C1 . 1.879(2) ?
P1 C2 . 1.885(2) ?
P1 S1 . 2.0350(8) y
P2 C6 . 1.846(3) ?
P2 C4 . 1.877(2) ?
P2 C5 . 1.881(2) ?
P2 S2 . 2.0444(8) y
C1 C13 . 1.538(4) ?
C1 C12 . 1.544(3) ?
C1 C11 . 1.544(3) ?
C2 C23 . 1.539(3) ?
C2 C21 . 1.542(3) ?
C2 C22 . 1.543(3) ?
C3 C32 . 1.531(3) ?
C3 C31 . 1.531(3) ?
C3 H3 . 1.0000 ?
C4 C43 . 1.535(4) ?
C4 C42 . 1.537(3) ?
C4 C41 . 1.546(4) ?
C5 C51 . 1.538(3) ?
C5 C52 . 1.538(4) ?
C5 C53 . 1.541(4) ?
C6 C61 . 1.531(4) ?
C6 C62 . 1.538(3) ?
C6 H6 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
I1 I2 . 2.9238(11) y
I2 I3 . 2.9213(11) y
I1' Au2 . 2.561(9) ?
Au2 I3' . 2.488(9) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C23 H23B Au1 . 0.98 2.72 3.616(3) 151.5 yes
C53 H53B Au1 . 0.98 2.90 3.747(3) 144.7 yes
C22 H22C S1 . 0.98 2.82 3.299(3) 110.8 yes
C11 H11C S1 . 0.98 2.68 3.194(3) 113.3 yes
C52 H52B S2 . 0.98 2.77 3.292(3) 113.9 yes
C41 H41B S2 . 0.98 2.70 3.214(3) 112.8 yes
C3 H3 I3 . 1.00 3.29 4.202(3) 151.7 yes
C6 H6 I1 1_445 1.00 3.21 3.993(3) 136.2 yes
C51 H51B I2 2_766 0.98 3.25 4.055(3) 140.2 yes
C61 H61A I2 1_545 0.98 3.26 4.003(3) 133.8 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 P1 S1 Au1 . . . . -51.13(9) y
C1 P1 S1 Au1 . . . . -171.42(8) y
C2 P1 S1 Au1 . . . . 67.11(9) y
C6 P2 S2 Au1 . . . . 36.45(9) y
C4 P2 S2 Au1 . . . . 157.30(9) y
C5 P2 S2 Au1 . . . . -80.90(9) y
C3 P1 C1 C13 . . . . 166.40(16) ?
C2 P1 C1 C13 . . . . 43.75(19) ?
S1 P1 C1 C13 . . . . -75.99(16) ?
C3 P1 C1 C12 . . . . 44.3(2) ?
C2 P1 C1 C12 . . . . -78.30(19) ?
S1 P1 C1 C12 . . . . 161.96(15) ?
C3 P1 C1 C11 . . . . -75.81(19) ?
C2 P1 C1 C11 . . . . 161.54(16) ?
S1 P1 C1 C11 . . . . 41.80(18) ?
C3 P1 C2 C23 . . . . 36.60(19) ?
C1 P1 C2 C23 . . . . 161.77(16) ?
S1 P1 C2 C23 . . . . -82.01(16) ?
C3 P1 C2 C21 . . . . -84.10(19) ?
C1 P1 C2 C21 . . . . 41.1(2) ?
S1 P1 C2 C21 . . . . 157.29(15) ?
C3 P1 C2 C22 . . . . 153.42(17) ?
C1 P1 C2 C22 . . . . -81.42(19) ?
S1 P1 C2 C22 . . . . 34.80(19) ?
C1 P1 C3 C32 . . . . -70.1(2) ?
C2 P1 C3 C32 . . . . 55.2(2) ?
S1 P1 C3 C32 . . . . 174.88(17) ?
C1 P1 C3 C31 . . . . 59.1(2) ?
C2 P1 C3 C31 . . . . -175.59(18) ?
S1 P1 C3 C31 . . . . -55.9(2) ?
C6 P2 C4 C43 . . . . -167.64(17) ?
C5 P2 C4 C43 . . . . -45.0(2) ?
S2 P2 C4 C43 . . . . 73.87(18) ?
C6 P2 C4 C42 . . . . -44.9(2) ?
C5 P2 C4 C42 . . . . 77.7(2) ?
S2 P2 C4 C42 . . . . -163.40(16) ?
C6 P2 C4 C41 . . . . 74.6(2) ?
C5 P2 C4 C41 . . . . -162.80(18) ?
S2 P2 C4 C41 . . . . -43.91(19) ?
C6 P2 C5 C51 . . . . 81.5(2) ?
C4 P2 C5 C51 . . . . -43.7(2) ?
S2 P2 C5 C51 . . . . -160.47(16) ?
C6 P2 C5 C52 . . . . -156.24(18) ?
C4 P2 C5 C52 . . . . 78.59(19) ?
S2 P2 C5 C52 . . . . -38.20(19) ?
C6 P2 C5 C53 . . . . -39.4(2) ?
C4 P2 C5 C53 . . . . -164.53(18) ?
S2 P2 C5 C53 . . . . 78.68(19) ?
C4 P2 C6 C61 . . . . -61.0(2) ?
C5 P2 C6 C61 . . . . 173.38(18) ?
S2 P2 C6 C61 . . . . 55.4(2) ?
C4 P2 C6 C62 . . . . 69.0(2) ?
C5 P2 C6 C62 . . . . -56.7(2) ?
S2 P2 C6 C62 . . . . -174.68(18) ?
