#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:20:16 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127829.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_7127829
loop_
_publ_author_name
'Perochon, Romain'
'Barrière, Frédéric'
'Jeannin, Olivier'
'Piekara-Sady, Lidia'
'Fourmigué, Marc'
_publ_section_title
;
 A radical mixed-ligand gold bis(dithiolene) complex.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1615
_journal_page_last               1618
_journal_paper_doi               10.1039/d0cc07602c
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H40 Au O2 S4'
_chemical_formula_sum            'C32 H40 Au O2 S4'
_chemical_formula_weight         781.84
_chemical_name_common            Au(D-bordt)(OC4)
_chemical_name_systematic
Gold(D-bornylene-1,2-dithiolate)(1,2-bis(4-butoxyphenyl)ethylene-dithiolate)
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-10-16T17:28:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.822(4)
_cell_angle_beta                 91.112(3)
_cell_angle_gamma                107.275(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7823(3)
_cell_length_b                   11.0287(3)
_cell_length_c                   15.3429(4)
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4983
_cell_measurement_theta_min      3.6377
_cell_measurement_wavelength     0.71073
_cell_volume                     1646.34(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21867
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.638
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_max  0.387
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.1
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.078(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     681
_refine_ls_number_reflns         13254
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0130P)²+6.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         1
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12219
_reflns_number_total             13254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07602c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7127829.cif.'
_cod_database_code               7127829
loop_
_symmetry_equiv_pos_as_xyz
'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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30931(2) 0.86817(2) 0.33988(2) 0.02236(15) Uani 1 1 d . . . . .
Au2 Au 0.73949(2) 0.49354(2) 0.54857(2) 0.01795(13) Uani 1 1 d . . . . .
S1A S 0.2024(5) 0.7983(5) 0.1909(3) 0.0364(11) Uani 1 1 d . . . . .
S2A S 0.4204(5) 1.0789(5) 0.3292(3) 0.0410(12) Uani 1 1 d . . . . .
S3A S 0.4177(5) 0.9320(5) 0.4842(3) 0.0281(10) Uani 1 1 d . . . . .
S4A S 0.2026(4) 0.6603(4) 0.3510(3) 0.0245(9) Uani 1 1 d . . . . .
S1B S 0.8456(4) 0.5590(4) 0.6969(3) 0.0244(9) Uani 1 1 d . . . . .
S2B S 0.6353(4) 0.2778(4) 0.5546(3) 0.0194(8) Uani 1 1 d . . . . .
S3B S 0.6311(5) 0.4325(5) 0.4046(3) 0.0243(9) Uani 1 1 d . . . . .
S4B S 0.8443(5) 0.7011(4) 0.5381(3) 0.0246(9) Uani 1 1 d . . . . .
O1A O 0.6036(12) 0.8659(12) 0.8643(8) 0.029(2) Uani 1 1 d . . . . .
O2A O 0.1093(12) 0.2116(13) 0.5703(9) 0.027(3) Uani 1 1 d . . . . .
O1B O 0.4541(12) 0.5067(12) 0.0205(7) 0.030(3) Uani 1 1 d . . . . .
O2B O 0.9417(13) 1.1514(12) 0.3161(9) 0.028(3) Uani 1 1 d . . . . .
C1A C 0.276(2) 0.9403(18) 0.1625(12) 0.033(3) Uani 1 1 d . . . . .
C2A C 0.361(2) 1.0553(18) 0.2216(12) 0.033(3) Uani 1 1 d . . . . .
C3A C 0.4123(15) 1.1546(13) 0.1673(8) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.4476 1.2525 0.2037 0.056 Uiso 1 1 calc R U . . .
C4A C 0.2947(14) 1.1101(13) 0.0975(10) 0.055(3) Uani 1 1 d . . . . .
C5A C 0.2703(15) 0.9626(13) 0.0706(9) 0.050(3) Uani 1 1 d . U . . .
C6A C 0.4100(14) 0.9569(13) 0.0372(8) 0.051(3) Uani 1 1 d . U . . .
H6A1 H 0.4292 0.8776 0.0438 0.062 Uiso 1 1 calc R U . . .
H6A2 H 0.4125 0.954 -0.0278 0.062 Uiso 1 1 calc R U . . .
C7A C 0.5080(14) 1.0894(17) 0.1031(10) 0.063(4) Uani 1 1 d . . . . .
H7A1 H 0.5548 1.1482 0.0687 0.075 Uiso 1 1 calc R U . . .
H7A2 H 0.5726 1.0713 0.1399 0.075 Uiso 1 1 calc R U . . .
C8A C 0.314(2) 1.155(3) 0.0093(16) 0.080(4) Uani 1 1 d . . . . .
H8A1 H 0.3297 1.2526 0.0271 0.12 Uiso 1 1 calc R U . . .
H8A2 H 0.3884 1.1338 -0.019 0.12 Uiso 1 1 calc R U . . .
H8A3 H 0.2345 1.1083 -0.0352 0.12 Uiso 1 1 calc R U . . .
C9A C 0.1828(17) 1.152(2) 0.1473(14) 0.080(4) Uani 1 1 d . . . . .
H9A1 H 0.2026 1.2498 0.1638 0.12 Uiso 1 1 calc R U . . .
H9A2 H 0.1003 1.1068 0.1061 0.12 Uiso 1 1 calc R U . . .
H9A3 H 0.1747 1.1269 0.2033 0.12 Uiso 1 1 calc R U . . .
C10A C 0.167(2) 0.861(2) -0.0032(14) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.1694 0.7706 -0.0086 0.076 Uiso 1 1 calc R U . . .
H10B H 0.0809 0.8675 0.0124 0.076 Uiso 1 1 calc R U . . .
H10C H 0.1822 0.8768 -0.062 0.076 Uiso 1 1 calc R U . . .
C11A C 0.3637(17) 0.7837(18) 0.5125(11) 0.024(4) Uani 1 1 d . . . . .
C12A C 0.4275(15) 0.8001(14) 0.6058(10) 0.019(3) Uani 1 1 d . . . . .
C13A C 0.3748(16) 0.852(2) 0.6869(13) 0.040(4) Uani 1 1 d . . . . .
H13A H 0.2962 0.8739 0.6835 0.048 Uiso 1 1 calc R U . . .
C14A C 0.4379(18) 0.872(2) 0.7707(12) 0.041(4) Uani 1 1 d . . . . .
H14A H 0.4034 0.9088 0.8255 0.049 Uiso 1 1 calc R U . . .
C15A C 0.5501(14) 0.8390(16) 0.7768(11) 0.024(3) Uani 1 1 d . . . . .
C16A C 0.6012(17) 0.7906(18) 0.6998(11) 0.030(4) Uani 1 1 d . . . . .
H16A H 0.679 0.7681 0.7042 0.035 Uiso 1 1 calc R U . . .
C17A C 0.5404(16) 0.7726(16) 0.6119(10) 0.028(4) Uani 1 1 d . . . . .
H17A H 0.5789 0.7414 0.5579 0.034 Uiso 1 1 calc R U . . .
C18A C 0.7274(17) 0.845(2) 0.8738(12) 0.040(4) Uani 1 1 d . . . . .
H18A H 0.7911 0.8949 0.8412 0.048 Uiso 1 1 calc R U . . .
H18B H 0.7181 0.7484 0.8478 0.048 Uiso 1 1 calc R U . . .
C19A C 0.774(2) 0.899(2) 0.9791(12) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.8662 0.9024 0.9885 0.053 Uiso 1 1 calc R U . . .
H19B H 0.7703 0.9914 1.0048 0.053 Uiso 1 1 calc R U . . .
C20A C 0.6961(19) 0.8171(18) 1.0298(12) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.6969 0.7236 1.0024 0.053 Uiso 1 1 calc R U . . .
H20B H 0.6044 0.816 1.022 0.053 Uiso 1 1 calc R U . . .
C21A C 0.743(3) 0.865(3) 1.1318(15) 0.067(7) Uani 1 1 d . . . . .
H21A H 0.686 0.8054 1.1609 0.1 Uiso 1 1 calc R U . . .
H21B H 0.8329 0.8641 1.1405 0.1 Uiso 1 1 calc R U . . .
H21C H 0.7402 0.9567 1.1601 0.1 Uiso 1 1 calc R U . . .
C22A C 0.2758(16) 0.6747(16) 0.4582(11) 0.025(3) Uani 1 1 d . . . . .
C23A C 0.2265(14) 0.5445(15) 0.4823(10) 0.020(3) Uani 1 1 d . . . . .
C24A C 0.1169(16) 0.5192(18) 0.5302(12) 0.032(4) Uani 1 1 d . . . . .
H24A H 0.0699 0.5818 0.5462 0.038 Uiso 1 1 calc R U . . .
C25A C 0.0776(17) 0.4046(18) 0.5537(13) 0.031(4) Uani 1 1 d . . . . .
H25A H -0.001 0.3856 0.5811 0.037 Uiso 1 1 calc R U . . .
C26A C 0.1474(14) 0.3166(15) 0.5390(10) 0.021(3) Uani 1 1 d . . . . .
C27A C 0.2601(17) 0.3446(16) 0.4930(13) 0.032(4) Uani 1 1 d . . . . .
H27A H 0.311 0.2854 0.4817 0.038 Uiso 1 1 calc R U . . .
C28A C 0.2983(18) 0.4575(17) 0.4637(13) 0.031(4) Uani 1 1 d . . . . .
H28A H 0.3726 0.4735 0.4315 0.037 Uiso 1 1 calc R U . . .
C29A C 0.1815(17) 0.1194(16) 0.5577(12) 0.030(4) Uani 1 1 d . . . . .
H29A H 0.2735 0.1679 0.5852 0.036 Uiso 1 1 calc R U . . .
H29B H 0.1806 0.0738 0.491 0.036 Uiso 1 1 calc R U . . .
C30A C 0.1202(16) 0.0190(16) 0.6030(11) 0.027(4) Uani 1 1 d . . . . .
H30A H 0.1553 -0.0572 0.5827 0.033 Uiso 1 1 calc R U . . .
H30B H 0.0245 -0.0163 0.5839 0.033 Uiso 1 1 calc R U . . .
C31A C 0.1474(17) 0.0826(17) 0.7107(14) 0.041(5) Uani 1 1 d . . . . .
H31A H 0.2416 0.1053 0.7311 0.049 Uiso 1 1 calc R U . . .
H31B H 0.1237 0.1662 0.7309 0.049 Uiso 1 1 calc R U . . .
C32A C 0.064(2) -0.020(2) 0.7545(12) 0.042(5) Uani 1 1 d . . . . .
H32A H 0.0808 0.0186 0.8219 0.063 Uiso 1 1 calc R U . . .
H32B H -0.0287 -0.0418 0.7345 0.063 Uiso 1 1 calc R U . . .
H32C H 0.0889 -0.1025 0.7347 0.063 Uiso 1 1 calc R U . . .
C1B C 0.7890(16) 0.4120(16) 0.7187(10) 0.025(3) Uani 1 1 d . . . . .
C2B C 0.7011(15) 0.2944(14) 0.6610(10) 0.022(2) Uani 1 1 d . . . . .
C3B C 0.6871(10) 0.1897(11) 0.7078(7) 0.023(2) Uani 1 1 d . . . . .
H3B H 0.6075 0.1087 0.6845 0.028 Uiso 1 1 calc R U . . .
C4B C 0.6945(11) 0.2790(10) 0.8099(6) 0.030(2) Uani 1 1 d . . . . .
C5B C 0.8341(11) 0.3860(11) 0.8064(6) 0.029(2) Uani 1 1 d . . . . .
C6B C 0.9183(9) 0.2944(9) 0.7712(6) 0.0260(18) Uani 1 1 d . . . . .
H6B1 H 0.9576 0.2761 0.8227 0.031 Uiso 1 1 calc R U . . .
H6B2 H 0.9892 0.3359 0.7391 0.031 Uiso 1 1 calc R U . . .
C7B C 0.8193(9) 0.1617(9) 0.7024(6) 0.0251(19) Uani 1 1 d . . . . .
H7B1 H 0.844 0.145 0.6391 0.03 Uiso 1 1 calc R U . . .
H7B2 H 0.8158 0.0833 0.722 0.03 Uiso 1 1 calc R U . . .
C8B C 0.7032(13) 0.2028(14) 0.8785(8) 0.036(3) Uani 1 1 d . . . . .
H8B1 H 0.7765 0.1668 0.8675 0.054 Uiso 1 1 calc R U . . .
H8B2 H 0.7171 0.2646 0.9418 0.054 Uiso 1 1 calc R U . . .
H8B3 H 0.6216 0.1287 0.8695 0.054 Uiso 1 1 calc R U . . .
C9B C 0.5812(12) 0.3318(13) 0.8296(7) 0.037(2) Uani 1 1 d . . . . .
H9B1 H 0.5729 0.3807 0.7873 0.056 Uiso 1 1 calc R U . . .
H9B2 H 0.5006 0.2567 0.821 0.056 Uiso 1 1 calc R U . . .
H9B3 H 0.5961 0.3926 0.8933 0.056 Uiso 1 1 calc R U . . .
C10B C 0.892(3) 0.505(2) 0.8880(15) 0.068(6) Uani 1 1 d . . . . .
H10D H 0.8299 0.5552 0.9041 0.102 Uiso 1 1 calc R U . . .
H10E H 0.9115 0.4762 0.9398 0.102 Uiso 1 1 calc R U . . .
H10F H 0.9728 0.5619 0.8747 0.102 Uiso 1 1 calc R U . . .
C11B C 0.6878(16) 0.5786(16) 0.3742(12) 0.020(3) Uani 1 1 d . . . . .
C13B C 0.5106(15) 0.5956(16) 0.2733(11) 0.029(4) Uani 1 1 d . . . . .
H13B H 0.4729 0.63 0.327 0.034 Uiso 1 1 calc R U . . .
C12B C 0.6287(17) 0.5660(17) 0.2844(12) 0.028(4) Uani 1 1 d . . . . .
C14B C 0.4488(17) 0.5771(17) 0.1895(11) 0.029(4) Uani 1 1 d . . . . .
H14B H 0.3686 0.5952 0.1848 0.034 Uiso 1 1 calc R U . . .
C15B C 0.5084(17) 0.5298(16) 0.1093(10) 0.027(4) Uani 1 1 d . . . . .
C16B C 0.627(2) 0.507(2) 0.1184(12) 0.044(5) Uani 1 1 d . . . . .
H16B H 0.6698 0.4804 0.0656 0.053 Uiso 1 1 calc R U . . .
C17B C 0.683(2) 0.521(2) 0.2050(11) 0.047(5) Uani 1 1 d . . . . .
H17B H 0.7619 0.5003 0.2096 0.056 Uiso 1 1 calc R U . . .
C18B C 0.3292(18) 0.5222(18) 0.0080(12) 0.034(4) Uani 1 1 d . . . . .
H18C H 0.3351 0.6176 0.0368 0.041 Uiso 1 1 calc R U . . .
H18D H 0.2656 0.4679 0.0381 0.041 Uiso 1 1 calc R U . . .
C19B C 0.2846(17) 0.478(2) -0.0915(12) 0.041(4) Uani 1 1 d . . . . .
H19C H 0.194 0.48 -0.0992 0.049 Uiso 1 1 calc R U . . .
H19D H 0.2824 0.3835 -0.1193 0.049 Uiso 1 1 calc R U . . .
C20B C 0.3700(18) 0.5629(14) -0.1457(11) 0.035(3) Uani 1 1 d . . . . .
H20C H 0.3659 0.6557 -0.1228 0.042 Uiso 1 1 calc R U . . .
H20D H 0.4623 0.567 -0.1351 0.042 Uiso 1 1 calc R U . . .
C21B C 0.322(2) 0.5016(19) -0.2498(12) 0.053(6) Uani 1 1 d . . . . .
H21D H 0.3776 0.5569 -0.2824 0.08 Uiso 1 1 calc R U . . .
H21E H 0.3277 0.4103 -0.2727 0.08 Uiso 1 1 calc R U . . .
H21F H 0.2315 0.4988 -0.2604 0.08 Uiso 1 1 calc R U . . .
C22B C 0.7781(14) 0.6951(15) 0.4310(10) 0.018(3) Uani 1 1 d . . . . .
C23B C 0.8217(16) 0.8173(15) 0.4079(11) 0.025(3) Uani 1 1 d . . . . .
C24B C 0.7541(18) 0.9122(17) 0.4243(13) 0.032(4) Uani 1 1 d . . . . .
H24B H 0.6784 0.8964 0.4553 0.038 Uiso 1 1 calc R U . . .
C26B C 0.8947(15) 1.0461(14) 0.3533(11) 0.025(3) Uani 1 1 d . . . . .
C27B C 0.9727(16) 0.9591(17) 0.3356(12) 0.027(3) Uani 1 1 d . . . . .
H27B H 1.0476 0.9765 0.304 0.033 Uiso 1 1 calc R U . . .
C28B C 0.9362(15) 0.8480(15) 0.3657(11) 0.025(3) Uani 1 1 d . . . . .
H28B H 0.9898 0.7918 0.3577 0.03 Uiso 1 1 calc R U . . .
C25B C 0.7894(17) 1.0257(16) 0.3990(11) 0.029(4) Uani 1 1 d . . . . .
H25B H 0.7413 1.0873 0.4132 0.035 Uiso 1 1 calc R U . . .
C29B C 0.8676(17) 1.2451(16) 0.3329(12) 0.029(3) Uani 1 1 d . . . . .
H29C H 0.872 1.2912 0.3999 0.035 Uiso 1 1 calc R U . . .
H29D H 0.7747 1.198 0.307 0.035 Uiso 1 1 calc R U . . .
C30B C 0.9338(18) 1.3475(17) 0.2834(12) 0.032(4) Uani 1 1 d . . . . .
H30C H 0.9023 1.4261 0.3051 0.038 Uiso 1 1 calc R U . . .
H30D H 1.0294 1.3795 0.3021 0.038 Uiso 1 1 calc R U . . .
C31B C 0.9089(15) 1.2933(15) 0.1798(9) 0.027(3) Uani 1 1 d . . . . .
H31C H 0.814 1.2696 0.1611 0.033 Uiso 1 1 calc R U . . .
H31D H 0.932 1.2094 0.1585 0.033 Uiso 1 1 calc R U . . .
C32B C 0.9827(18) 1.387(2) 0.1306(15) 0.042(5) Uani 1 1 d . . . . .
H32D H 0.9602 1.3431 0.0638 0.063 Uiso 1 1 calc R U . . .
H32E H 0.9587 1.4696 0.1494 0.063 Uiso 1 1 calc R U . . .
H32F H 1.077 1.4091 0.1468 0.063 Uiso 1 1 calc R U . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
_geom_angle_publ_flag
S3A Au1 S4A 89.81(16) . . ?
S3A Au1 S1A 178.2(2) . . ?
S4A Au1 S1A 89.53(17) . . ?
S3A Au1 S2A 89.68(17) . . ?
S4A Au1 S2A 179.2(2) . . ?
S1A Au1 S2A 90.96(18) . . ?
S3B Au2 S4B 89.18(17) . . ?
S3B Au2 S1B 178.34(19) . . ?
S4B Au2 S1B 90.51(15) . . ?
S3B Au2 S2B 89.73(15) . . ?
S4B Au2 S2B 177.96(18) . . ?
S1B Au2 S2B 90.62(13) . . ?
C1A S1A Au1 98.7(7) . . ?
C2A S2A Au1 99.3(7) . . ?
C11A S3A Au1 102.2(6) . . ?
C22A S4A Au1 101.2(6) . . ?
C1B S1B Au2 99.5(6) . . ?
C2B S2B Au2 100.1(6) . . ?
C11B S3B Au2 103.3(6) . . ?
C22B S4B Au2 104.4(6) . . ?
C15A O1A C18A 116.3(13) . . ?
C26A O2A C29A 120.7(13) . . ?
C15B O1B C18B 118.7(13) . . ?
C26B O2B C29B 114.3(14) . . ?
C2A C1A C5A 106.0(15) . . ?
C2A C1A S1A 124.4(14) . . ?
C5A C1A S1A 129.5(13) . . ?
C1A C2A C3A 108.2(14) . . ?
C1A C2A S2A 126.4(15) . . ?
C3A C2A S2A 124.7(14) . . ?
C4A C3A C2A 99.1(12) . . ?
C4A C3A C7A 99.7(11) . . ?
C2A C3A C7A 102.9(11) . . ?
C4A C3A H3A 117.3 . . ?
C2A C3A H3A 117.3 . . ?
C7A C3A H3A 117.3 . . ?
C5A C4A C3A 98.1(10) . . ?
C5A C4A C9A 112.1(13) . . ?
C3A C4A C9A 108.7(13) . . ?
C5A C4A C8A 109.5(14) . . ?
C3A C4A C8A 117.5(13) . . ?
C9A C4A C8A 110.4(13) . . ?
C4A C5A C10A 124.1(14) . . ?
C4A C5A C1A 102.6(11) . . ?
C10A C5A C1A 117.0(15) . . ?
C4A C5A C6A 99.3(11) . . ?
C10A C5A C6A 107.5(13) . . ?
C1A C5A C6A 103.1(12) . . ?
C7A C6A C5A 103.4(10) . . ?
C7A C6A H6A1 111.1 . . ?
C5A C6A H6A1 111.1 . . ?
C7A C6A H6A2 111.1 . . ?
C5A C6A H6A2 111.1 . . ?
H6A1 C6A H6A2 109.1 . . ?
C6A C7A C3A 101.9(10) . . ?
C6A C7A H7A1 111.4 . . ?
C3A C7A H7A1 111.4 . . ?
C6A C7A H7A2 111.4 . . ?
C3A C7A H7A2 111.4 . . ?
H7A1 C7A H7A2 109.3 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C4A C9A H9A1 109.5 . . ?
C4A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C4A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C22A C11A C12A 125.6(17) . . ?
C22A C11A S3A 122.3(14) . . ?
C12A C11A S3A 112.0(12) . . ?
C17A C12A C13A 119.6(14) . . ?
C17A C12A C11A 119.7(14) . . ?
C13A C12A C11A 120.6(14) . . ?
C14A C13A C12A 119.4(15) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C13A C14A C15A 121.0(16) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C16A C15A O1A 125.5(15) . . ?
C16A C15A C14A 119.7(16) . . ?
O1A C15A C14A 114.6(15) . . ?
C15A C16A C17A 120.8(16) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C12A C17A C16A 119.4(14) . . ?
C12A C17A H17A 120.3 . . ?
C16A C17A H17A 120.3 . . ?
O1A C18A C19A 105.9(15) . . ?
O1A C18A H18A 110.6 . . ?
C19A C18A H18A 110.6 . . ?
O1A C18A H18B 110.6 . . ?
C19A C18A H18B 110.6 . . ?
H18A C18A H18B 108.7 . . ?
C20A C19A C18A 113.7(14) . . ?
C20A C19A H19A 108.8 . . ?
C18A C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
C18A C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A C21A 114.3(16) . . ?
C19A C20A H20A 108.7 . . ?
C21A C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
C21A C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C11A C22A C23A 123.0(15) . . ?
C11A C22A S4A 124.3(14) . . ?
C23A C22A S4A 112.7(12) . . ?
C28A C23A C24A 119.7(15) . . ?
C28A C23A C22A 118.8(14) . . ?
C24A C23A C22A 121.3(14) . . ?
C25A C24A C23A 120.2(15) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C26A C25A C24A 122.4(16) . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A H25A 118.8 . . ?
O2A C26A C25A 119.4(14) . . ?
O2A C26A C27A 123.5(14) . . ?
C25A C26A C27A 117.1(15) . . ?
C28A C27A C26A 121.6(15) . . ?
C28A C27A H27A 119.2 . . ?
C26A C27A H27A 119.2 . . ?
C23A C28A C27A 118.9(16) . . ?
C23A C28A H28A 120.5 . . ?
C27A C28A H28A 120.5 . . ?
O2A C29A C30A 108.5(15) . . ?
O2A C29A H29A 110 . . ?
C30A C29A H29A 110 . . ?
O2A C29A H29B 110 . . ?
C30A C29A H29B 110 . . ?
H29A C29A H29B 108.4 . . ?
C29A C30A C31A 111.2(13) . . ?
C29A C30A H30A 109.4 . . ?
C31A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C31A C30A H30B 109.4 . . ?
H30A C30A H30B 108 . . ?
C32A C31A C30A 108.9(15) . . ?
C32A C31A H31A 109.9 . . ?
C30A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C30A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C2B C1B C5B 108.6(12) . . ?
C2B C1B S1B 126.4(11) . . ?
C5B C1B S1B 124.9(11) . . ?
C1B C2B C3B 106.9(11) . . ?
C1B C2B S2B 123.4(11) . . ?
C3B C2B S2B 129.6(11) . . ?
C2B C3B C7B 104.3(9) . . ?
C2B C3B C4B 99.6(9) . . ?
C7B C3B C4B 104.4(8) . . ?
C2B C3B H3B 115.5 . . ?
C7B C3B H3B 115.5 . . ?
C4B C3B H3B 115.5 . . ?
C9B C4B C8B 107.4(9) . . ?
C9B C4B C3B 114.2(9) . . ?
C8B C4B C3B 111.9(8) . . ?
C9B C4B C5B 117.0(9) . . ?
C8B C4B C5B 113.0(9) . . ?
C3B C4B C5B 93.0(7) . . ?
C10B C5B C6B 116.6(13) . . ?
C10B C5B C1B 116.6(13) . . ?
C6B C5B C1B 103.9(8) . . ?
C10B C5B C4B 118.7(13) . . ?
C6B C5B C4B 102.3(8) . . ?
C1B C5B C4B 95.7(9) . . ?
C5B C6B C7B 104.2(7) . . ?
C5B C6B H6B1 110.9 . . ?
C7B C6B H6B1 110.9 . . ?
C5B C6B H6B2 110.9 . . ?
C7B C6B H6B2 110.9 . . ?
H6B1 C6B H6B2 108.9 . . ?
C3B C7B C6B 103.6(7) . . ?
C3B C7B H7B1 111 . . ?
C6B C7B H7B1 111 . . ?
C3B C7B H7B2 111 . . ?
C6B C7B H7B2 111 . . ?
H7B1 C7B H7B2 109 . . ?
C4B C8B H8B1 109.5 . . ?
C4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C4B C9B H9B1 109.5 . . ?
C4B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C4B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C22B C11B C12B 123.3(16) . . ?
C22B C11B S3B 122.9(14) . . ?
C12B C11B S3B 113.8(13) . . ?
C14B C13B C12B 123.5(14) . . ?
C14B C13B H13B 118.3 . . ?
C12B C13B H13B 118.3 . . ?
C17B C12B C13B 116.5(16) . . ?
C17B C12B C11B 121.3(15) . . ?
C13B C12B C11B 122.2(15) . . ?
C13B C14B C15B 118.0(14) . . ?
C13B C14B H14B 121 . . ?
C15B C14B H14B 121 . . ?
O1B C15B C16B 117.2(13) . . ?
O1B C15B C14B 123.1(14) . . ?
C16B C15B C14B 119.7(15) . . ?
C17B C16B C15B 120.0(16) . . ?
C17B C16B H16B 120 . . ?
C15B C16B H16B 120 . . ?
C12B C17B C16B 122.2(17) . . ?
C12B C17B H17B 118.9 . . ?
C16B C17B H17B 118.9 . . ?
O1B C18B C19B 109.3(14) . . ?
O1B C18B H18C 109.8 . . ?
C19B C18B H18C 109.8 . . ?
O1B C18B H18D 109.8 . . ?
C19B C18B H18D 109.8 . . ?
H18C C18B H18D 108.3 . . ?
C18B C19B C20B 115.1(14) . . ?
C18B C19B H19C 108.5 . . ?
C20B C19B H19C 108.5 . . ?
C18B C19B H19D 108.5 . . ?
C20B C19B H19D 108.5 . . ?
H19C C19B H19D 107.5 . . ?
C21B C20B C19B 111.0(13) . . ?
C21B C20B H20C 109.4 . . ?
C19B C20B H20C 109.4 . . ?
C21B C20B H20D 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11B C22B C23B 123.2(14) . . ?
C11B C22B S4B 120.2(13) . . ?
C23B C22B S4B 116.6(11) . . ?
C28B C23B C24B 115.5(16) . . ?
C28B C23B C22B 120.9(14) . . ?
C24B C23B C22B 123.6(16) . . ?
C25B C24B C23B 124.9(17) . . ?
C25B C24B H24B 117.5 . . ?
C23B C24B H24B 117.5 . . ?
C25B C26B O2B 126.1(15) . . ?
C25B C26B C27B 122.4(16) . . ?
O2B C26B C27B 111.4(15) . . ?
C28B C27B C26B 118.1(16) . . ?
C28B C27B H27B 120.9 . . ?
C26B C27B H27B 120.9 . . ?
C27B C28B C23B 121.4(15) . . ?
C27B C28B H28B 119.3 . . ?
C23B C28B H28B 119.3 . . ?
C26B C25B C24B 117.4(16) . . ?
C26B C25B H25B 121.3 . . ?
C24B C25B H25B 121.3 . . ?
O2B C29B C30B 105.0(14) . . ?
O2B C29B H29C 110.7 . . ?
C30B C29B H29C 110.7 . . ?
O2B C29B H29D 110.7 . . ?
C30B C29B H29D 110.7 . . ?
H29C C29B H29D 108.8 . . ?
C31B C30B C29B 114.9(14) . . ?
C31B C30B H30C 108.5 . . ?
C29B C30B H30C 108.5 . . ?
C31B C30B H30D 108.5 . . ?
C29B C30B H30D 108.5 . . ?
H30C C30B H30D 107.5 . . ?
C30B C31B C32B 115.4(14) . . ?
C30B C31B H31C 108.4 . . ?
C32B C31B H31C 108.4 . . ?
C30B C31B H31D 108.4 . . ?
C32B C31B H31D 108.4 . . ?
H31C C31B H31D 107.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S3A 2.285(5) . ?
Au1 S4A 2.300(5) . ?
Au1 S1A 2.332(5) . ?
Au1 S2A 2.334(5) . ?
Au2 S3B 2.285(4) . ?
Au2 S4B 2.289(5) . ?
Au2 S1B 2.327(4) . ?
Au2 S2B 2.341(4) . ?
S1A C1A 1.72(2) . ?
S2A C2A 1.674(19) . ?
S3A C11A 1.755(19) . ?
S4A C22A 1.752(18) . ?
S1B C1B 1.692(17) . ?
S2B C2B 1.702(15) . ?
S3B C11B 1.753(18) . ?
S4B C22B 1.752(15) . ?
O1A C15A 1.36(2) . ?
O1A C18A 1.43(2) . ?
O2A C26A 1.34(2) . ?
O2A C29A 1.43(2) . ?
O1B C15B 1.389(19) . ?
O1B C18B 1.42(2) . ?
O2B C26B 1.41(2) . ?
O2B C29B 1.452(19) . ?
C1A C2A 1.36(3) . ?
C1A C5A 1.51(2) . ?
C2A C3A 1.55(2) . ?
C3A C4A 1.500(18) . ?
C3A C7A 1.611(19) . ?
C3A H3A 1 . ?
C4A C5A 1.488(18) . ?
C4A C9A 1.55(2) . ?
C4A C8A 1.58(2) . ?
C5A C10A 1.49(2) . ?
C5A C6A 1.61(2) . ?
C6A C7A 1.552(19) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10A H10A 0.98 . ?
C10A H10B 0.98 . ?
C10A H10C 0.98 . ?
C11A C22A 1.31(2) . ?
C11A C12A 1.51(2) . ?
C12A C17A 1.35(2) . ?
C12A C13A 1.41(2) . ?
C13A C14A 1.37(3) . ?
C13A H13A 0.95 . ?
C14A C15A 1.37(2) . ?
C14A H14A 0.95 . ?
C15A C16A 1.34(2) . ?
C16A C17A 1.42(2) . ?
C16A H16A 0.95 . ?
C17A H17A 0.95 . ?
C18A C19A 1.56(2) . ?
C18A H18A 0.99 . ?
C18A H18B 0.99 . ?
C19A C20A 1.46(3) . ?
C19A H19A 0.99 . ?
C19A H19B 0.99 . ?
C20A C21A 1.51(3) . ?
C20A H20A 0.99 . ?
C20A H20B 0.99 . ?
C21A H21A 0.98 . ?
C21A H21B 0.98 . ?
C21A H21C 0.98 . ?
C22A C23A 1.54(2) . ?
C23A C28A 1.37(2) . ?
C23A C24A 1.41(2) . ?
C24A C25A 1.37(3) . ?
C24A H24A 0.95 . ?
C25A C26A 1.37(2) . ?
C25A H25A 0.95 . ?
C26A C27A 1.42(2) . ?
C27A C28A 1.40(2) . ?
C27A H27A 0.95 . ?
C28A H28A 0.95 . ?
C29A C30A 1.48(3) . ?
C29A H29A 0.99 . ?
C29A H29B 0.99 . ?
C30A C31A 1.57(2) . ?
C30A H30A 0.99 . ?
C30A H30B 0.99 . ?
C31A C32A 1.56(3) . ?
C31A H31A 0.99 . ?
C31A H31B 0.99 . ?
C32A H32A 0.98 . ?
C32A H32B 0.98 . ?
C32A H32C 0.98 . ?
C1B C2B 1.38(2) . ?
C1B C5B 1.557(17) . ?
C2B C3B 1.510(18) . ?
C3B C7B 1.545(12) . ?
C3B C4B 1.560(13) . ?
C3B H3B 1 . ?
C4B C9B 1.501(14) . ?
C4B C8B 1.551(16) . ?
C4B C5B 1.628(16) . ?
C5B C10B 1.47(2) . ?
C5B C6B 1.539(12) . ?
C6B C7B 1.574(12) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C8B H8B1 0.98 . ?
C8B H8B2 0.98 . ?
C8B H8B3 0.98 . ?
C9B H9B1 0.98 . ?
C9B H9B2 0.98 . ?
C9B H9B3 0.98 . ?
C10B H10D 0.98 . ?
C10B H10E 0.98 . ?
C10B H10F 0.98 . ?
C11B C22B 1.38(2) . ?
C11B C12B 1.46(2) . ?
C13B C14B 1.36(2) . ?
C13B C12B 1.42(2) . ?
C13B H13B 0.95 . ?
C12B C17B 1.38(2) . ?
C14B C15B 1.43(2) . ?
C14B H14B 0.95 . ?
C15B C16B 1.39(2) . ?
C16B C17B 1.39(2) . ?
C16B H16B 0.95 . ?
C17B H17B 0.95 . ?
C18B C19B 1.48(2) . ?
C18B H18C 0.99 . ?
C18B H18D 0.99 . ?
C19B C20B 1.55(2) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B C21B 1.54(2) . ?
C20B H20C 0.99 . ?
C20B H20D 0.99 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22B C23B 1.44(2) . ?
C23B C28B 1.40(2) . ?
C23B C24B 1.41(2) . ?
C24B C25B 1.37(3) . ?
C24B H24B 0.95 . ?
C26B C25B 1.34(2) . ?
C26B C27B 1.43(2) . ?
C27B C28B 1.39(2) . ?
C27B H27B 0.95 . ?
C28B H28B 0.95 . ?
C25B H25B 0.95 . ?
C29B C30B 1.56(2) . ?
C29B H29C 0.99 . ?
C29B H29D 0.99 . ?
C30B C31B 1.51(2) . ?
C30B H30C 0.99 . ?
C30B H30D 0.99 . ?
C31B C32B 1.51(3) . ?
C31B H31C 0.99 . ?
C31B H31D 0.99 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
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
_geom_torsion_publ_flag
Au1 S1A C1A C2A -5.3(16) . . . . ?
Au1 S1A C1A C5A 170.3(15) . . . . ?
C5A C1A C2A C3A -0.4(18) . . . . ?
S1A C1A C2A C3A 176.0(12) . . . . ?
C5A C1A C2A S2A -170.9(13) . . . . ?
S1A C1A C2A S2A 6(2) . . . . ?
Au1 S2A C2A C1A -2.0(17) . . . . ?
Au1 S2A C2A C3A -171.0(12) . . . . ?
C1A C2A C3A C4A 30.4(16) . . . . ?
S2A C2A C3A C4A -159.0(13) . . . . ?
C1A C2A C3A C7A -71.9(16) . . . . ?
S2A C2A C3A C7A 98.8(14) . . . . ?
C2A C3A C4A C5A -46.5(13) . . . . ?
C7A C3A C4A C5A 58.4(12) . . . . ?
C2A C3A C4A C9A 70.1(13) . . . . ?
C7A C3A C4A C9A 175.1(11) . . . . ?
C2A C3A C4A C8A -163.6(15) . . . . ?
C7A C3A C4A C8A -58.7(17) . . . . ?
C3A C4A C5A C10A -176.2(16) . . . . ?
C9A C4A C5A C10A 70(2) . . . . ?
C8A C4A C5A C10A -53(2) . . . . ?
C3A C4A C5A C1A 48.3(15) . . . . ?
C9A C4A C5A C1A -65.8(15) . . . . ?
C8A C4A C5A C1A 171.3(14) . . . . ?
C3A C4A C5A C6A -57.5(12) . . . . ?
C9A C4A C5A C6A -171.5(11) . . . . ?
C8A C4A C5A C6A 65.6(14) . . . . ?
C2A C1A C5A C4A -30.3(17) . . . . ?
S1A C1A C5A C4A 153.5(13) . . . . ?
C2A C1A C5A C10A -169.7(16) . . . . ?
S1A C1A C5A C10A 14(2) . . . . ?
C2A C1A C5A C6A 72.5(15) . . . . ?
S1A C1A C5A C6A -103.7(16) . . . . ?
C4A C5A C6A C7A 34.4(12) . . . . ?
C10A C5A C6A C7A 164.8(13) . . . . ?
C1A C5A C6A C7A -71.0(13) . . . . ?
C5A C6A C7A C3A 0.5(13) . . . . ?
C4A C3A C7A C6A -35.0(12) . . . . ?
C2A C3A C7A C6A 66.7(14) . . . . ?
Au1 S3A C11A C22A -3.7(16) . . . . ?
Au1 S3A C11A C12A 177.8(10) . . . . ?
C22A C11A C12A C17A 91(2) . . . . ?
S3A C11A C12A C17A -90.2(17) . . . . ?
C22A C11A C12A C13A -93(2) . . . . ?
S3A C11A C12A C13A 85.5(19) . . . . ?
C17A C12A C13A C14A -1(3) . . . . ?
C11A C12A C13A C14A -177.0(19) . . . . ?
C12A C13A C14A C15A -1(3) . . . . ?
C18A O1A C15A C16A 3(3) . . . . ?
C18A O1A C15A C14A -174.2(18) . . . . ?
C13A C14A C15A C16A 2(3) . . . . ?
C13A C14A C15A O1A 179(2) . . . . ?
O1A C15A C16A C17A -176.8(16) . . . . ?
C14A C15A C16A C17A 0(3) . . . . ?
C13A C12A C17A C16A 3(2) . . . . ?
C11A C12A C17A C16A 178.8(16) . . . . ?
C15A C16A C17A C12A -2(3) . . . . ?
C15A O1A C18A C19A 173.4(15) . . . . ?
O1A C18A C19A C20A 69(2) . . . . ?
C18A C19A C20A C21A 178(2) . . . . ?
C12A C11A C22A C23A -1(3) . . . . ?
S3A C11A C22A C23A -179.5(11) . . . . ?
C12A C11A C22A S4A 179.2(12) . . . . ?
S3A C11A C22A S4A 1(2) . . . . ?
Au1 S4A C22A C11A 2.3(15) . . . . ?
Au1 S4A C22A C23A -177.3(9) . . . . ?
C11A C22A C23A C28A -84(2) . . . . ?
S4A C22A C23A C28A 96.1(16) . . . . ?
C11A C22A C23A C24A 91(2) . . . . ?
S4A C22A C23A C24A -89.7(16) . . . . ?
C28A C23A C24A C25A -4(3) . . . . ?
C22A C23A C24A C25A -177.7(16) . . . . ?
C23A C24A C25A C26A 5(3) . . . . ?
C29A O2A C26A C25A -178.8(15) . . . . ?
C29A O2A C26A C27A -1(2) . . . . ?
C24A C25A C26A O2A 174.7(16) . . . . ?
C24A C25A C26A C27A -4(3) . . . . ?
O2A C26A C27A C28A -178.2(16) . . . . ?
C25A C26A C27A C28A 0(3) . . . . ?
C24A C23A C28A C27A 0(3) . . . . ?
C22A C23A C28A C27A 174.4(16) . . . . ?
C26A C27A C28A C23A 2(3) . . . . ?
C26A O2A C29A C30A 177.3(13) . . . . ?
O2A C29A C30A C31A -72.3(17) . . . . ?
C29A C30A C31A C32A 171.7(15) . . . . ?
Au2 S1B C1B C2B -2.1(11) . . . . ?
Au2 S1B C1B C5B 174.7(9) . . . . ?
C5B C1B C2B C3B -0.4(11) . . . . ?
S1B C1B C2B C3B 176.7(10) . . . . ?
C5B C1B C2B S2B -176.3(10) . . . . ?
S1B C1B C2B S2B 0.9(15) . . . . ?
Au2 S2B C2B C1B 0.9(10) . . . . ?
Au2 S2B C2B C3B -173.9(10) . . . . ?
C1B C2B C3B C7B -70.4(10) . . . . ?
S2B C2B C3B C7B 105.1(12) . . . . ?
C1B C2B C3B C4B 37.2(11) . . . . ?
S2B C2B C3B C4B -147.3(11) . . . . ?
C2B C3B C4B C9B 66.2(12) . . . . ?
C7B C3B C4B C9B 173.8(9) . . . . ?
C2B C3B C4B C8B -171.5(10) . . . . ?
C7B C3B C4B C8B -64.0(11) . . . . ?
C2B C3B C4B C5B -55.2(9) . . . . ?
C7B C3B C4B C5B 52.3(8) . . . . ?
C2B C1B C5B C10B -160.4(15) . . . . ?
S1B C1B C5B C10B 22(2) . . . . ?
C2B C1B C5B C6B 69.8(11) . . . . ?
S1B C1B C5B C6B -107.4(11) . . . . ?
C2B C1B C5B C4B -34.4(10) . . . . ?
S1B C1B C5B C4B 148.4(10) . . . . ?
C9B C4B C5B C10B 58.2(15) . . . . ?
C8B C4B C5B C10B -67.3(14) . . . . ?
C3B C4B C5B C10B 177.3(12) . . . . ?
C9B C4B C5B C6B -171.9(8) . . . . ?
C8B C4B C5B C6B 62.6(10) . . . . ?
C3B C4B C5B C6B -52.8(8) . . . . ?
C9B C4B C5B C1B -66.3(10) . . . . ?
C8B C4B C5B C1B 168.2(9) . . . . ?
C3B C4B C5B C1B 52.8(8) . . . . ?
C10B C5B C6B C7B 165.9(13) . . . . ?
C1B C5B C6B C7B -64.4(11) . . . . ?
C4B C5B C6B C7B 34.7(8) . . . . ?
C2B C3B C7B C6B 70.2(10) . . . . ?
C4B C3B C7B C6B -33.8(9) . . . . ?
C5B C6B C7B C3B -1.7(9) . . . . ?
Au2 S3B C11B C22B 0.5(15) . . . . ?
Au2 S3B C11B C12B -178.2(11) . . . . ?
C14B C13B C12B C17B 3(3) . . . . ?
C14B C13B C12B C11B -176.0(18) . . . . ?
C22B C11B C12B C17B 92(2) . . . . ?
S3B C11B C12B C17B -90(2) . . . . ?
C22B C11B C12B C13B -90(2) . . . . ?
S3B C11B C12B C13B 88.8(18) . . . . ?
C12B C13B C14B C15B -2(3) . . . . ?
C18B O1B C15B C16B 176.5(17) . . . . ?
C18B O1B C15B C14B -4(2) . . . . ?
C13B C14B C15B O1B 179.7(16) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
O1B C15B C16B C17B -177(2) . . . . ?
C14B C15B C16B C17B 4(3) . . . . ?
C13B C12B C17B C16B 0(3) . . . . ?
C11B C12B C17B C16B 179(2) . . . . ?
C15B C16B C17B C12B -3(4) . . . . ?
C15B O1B C18B C19B -173.6(15) . . . . ?
O1B C18B C19B C20B -64(2) . . . . ?
C18B C19B C20B C21B 175.2(18) . . . . ?
C12B C11B C22B C23B 1(3) . . . . ?
S3B C11B C22B C23B -177.6(12) . . . . ?
C12B C11B C22B S4B 180.0(12) . . . . ?
S3B C11B C22B S4B 1(2) . . . . ?
Au2 S4B C22B C11B -2.5(14) . . . . ?
Au2 S4B C22B C23B 176.6(11) . . . . ?
C11B C22B C23B C28B -95(2) . . . . ?
S4B C22B C23B C28B 86.2(16) . . . . ?
C11B C22B C23B C24B 85(2) . . . . ?
S4B C22B C23B C24B -94.5(18) . . . . ?
C28B C23B C24B C25B 3(3) . . . . ?
C22B C23B C24B C25B -176.6(16) . . . . ?
C29B O2B C26B C25B 2(2) . . . . ?
C29B O2B C26B C27B -179.1(13) . . . . ?
C25B C26B C27B C28B 1(2) . . . . ?
O2B C26B C27B C28B -178.1(14) . . . . ?
C26B C27B C28B C23B 4(2) . . . . ?
C24B C23B C28B C27B -5(2) . . . . ?
C22B C23B C28B C27B 174.1(14) . . . . ?
O2B C26B C25B C24B 175.6(15) . . . . ?
C27B C26B C25B C24B -3(2) . . . . ?
C23B C24B C25B C26B 2(3) . . . . ?
C26B O2B C29B C30B -178.2(13) . . . . ?
O2B C29B C30B C31B 72.2(18) . . . . ?
C29B C30B C31B C32B -174.4(15) . . . . ?
