#------------------------------------------------------------------------------
#$Date: 2022-04-03 23:11:59 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/94/4519403.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_4519403
loop_
_publ_author_name
'Abe, Ryota'
'Tsuchido, Yoshitaka'
'Ide, Tomohito'
'Koizumi, Take-Aki'
'Osakada, Kohtaro'
_publ_section_title
;
 Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on
 Molecular Structures in the Solid State and in Solution.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              9594
_journal_page_last               9601
_journal_paper_doi               10.1021/acsomega.1c06938
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         'C49 H36 Au2 P2 S4'
_chemical_formula_sum            'C49 H36 Au2 P2 S4'
_chemical_formula_weight         1208.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3012(12)
_cell_length_b                   8.9089(8)
_cell_length_c                   16.7670(14)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.59
_cell_volume                     2124.5(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12225
_diffrn_reflns_point_group_measured_fraction_full 0.688
_diffrn_reflns_point_group_measured_fraction_max 0.612
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         1.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0272
_refine_ls_wR_factor_ref         0.0273
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_full    0.381
_reflns_Friedel_fraction_max     0.310
_reflns_number_gt                6767
_reflns_number_total             6950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06938_si_002.cif
_cod_data_source_block           abe_468_2_0m_a
_cod_database_code               4519403
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C45(H45), C42(H42), C47(H47), C4(H4), C23(H23), C28(H28), C32(H32),
 C8(H8), C22(H22), C35(H35), C3(H3), C27(H27), C44(H44), C11(H11), C26(H26),
 C14(H14), C36(H36), C15(H15), C20(H20), C46(H46), C29(H29), C41(H41), C9(H9),
 C48(H48), C39(H39), C21(H21), C10(H10), C2(H2), C40(H40), C34(H34), C38(H38),
 C30(H30), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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
Au2 Au 0.49932(2) 0.62519(2) 0.48849(2) 0.01115(3) Uani 1 1 d . . . . .
Au1 Au 0.39485(2) 0.71638(2) 0.31603(2) 0.01145(3) Uani 1 1 d . . . . .
S4 S 0.35127(7) 1.30554(10) 0.45459(5) 0.01379(17) Uani 1 1 d . . . . .
S1 S 0.55355(6) 0.69599(10) 0.68019(4) 0.01462(17) Uani 1 1 d . . . . .
S2 S 0.40642(7) 0.81467(10) 0.80099(4) 0.01574(18) Uani 1 1 d . . . . .
P2 P 0.60824(6) 0.51094(10) 0.41821(4) 0.01079(16) Uani 1 1 d . . . . .
P1 P 0.48340(6) 0.53769(10) 0.25989(4) 0.01087(16) Uani 1 1 d . . . . .
S3 S 0.47776(6) 1.03068(10) 0.40874(4) 0.01385(17) Uani 1 1 d . . . . .
C16 C 0.2017(3) 1.1349(4) 0.39346(19) 0.0157(7) Uani 1 1 d . . . . .
H16 H 0.164456 1.212086 0.410041 0.019 Uiso 1 1 calc R U . . .
C45 C 0.2986(3) 0.2102(4) 0.1775(2) 0.0243(9) Uani 1 1 d . . . . .
H45 H 0.259145 0.142834 0.200029 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7193(3) 0.2481(4) 0.4466(2) 0.0164(7) Uani 1 1 d . . . . .
H42 H 0.707456 0.227010 0.392190 0.020 Uiso 1 1 calc R U . . .
C47 C 0.3607(3) 0.3123(5) 0.0617(2) 0.0220(8) Uani 1 1 d . . . . .
H47 H 0.362684 0.313286 0.006440 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2778(3) 0.8046(4) 0.6703(2) 0.0189(8) Uani 1 1 d . . . . .
H4 H 0.235238 0.835592 0.705260 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4347(2) 1.2243(4) 0.52794(18) 0.0130(7) Uani 1 1 d . . . . .
C23 C 0.4469(3) 1.2832(4) 0.6059(2) 0.0155(8) Uani 1 1 d . . . . .
H23 H 0.411739 1.365256 0.619494 0.019 Uiso 1 1 calc R U . . .
C28 C 0.8218(3) 0.8085(4) 0.3055(2) 0.0230(8) Uani 1 1 d . . . . .
H28 H 0.862922 0.869049 0.280500 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4053(2) 0.7041(4) 0.56382(18) 0.0126(7) Uani 1 1 d . . . . .
C13 C 0.3135(2) 0.8919(4) 0.34788(17) 0.0130(7) Uani 1 1 d . . . . .
C32 C 0.6342(3) 0.5510(5) 0.16528(19) 0.0199(8) Uani 1 1 d . . . . .
H32 H 0.642615 0.449166 0.175952 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6179(3) 0.5143(4) 0.80401(19) 0.0196(8) Uani 1 1 d . . . . .
H8 H 0.659070 0.478459 0.769076 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6764(2) 0.3714(4) 0.47857(18) 0.0132(7) Uani 1 1 d . . . . .
C25 C 0.6963(2) 0.6286(4) 0.37842(17) 0.0130(7) Uani 1 1 d . . . . .
C22 C 0.5121(3) 1.2177(4) 0.6623(2) 0.0192(8) Uani 1 1 d . . . . .
H22 H 0.520860 1.256928 0.713931 0.023 Uiso 1 1 calc R U . . .
C43 C 0.4160(3) 0.4066(4) 0.19374(19) 0.0135(7) Uani 1 1 d . . . . .
C35 C 0.6087(4) 0.8535(5) 0.1308(2) 0.0314(11) Uani 1 1 d . . . . .
H35 H 0.599526 0.954514 0.118460 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2487(3) 0.7882(4) 0.5886(2) 0.0195(8) Uani 1 1 d . . . . .
H3 H 0.186895 0.809448 0.568787 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7453(3) 0.8712(4) 0.3367(2) 0.0239(8) Uani 1 1 d . . . . .
H27 H 0.735634 0.974320 0.333303 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4867(2) 0.6703(4) 0.82911(17) 0.0140(7) Uani 1 1 d . . . . .
C49 C 0.5551(2) 0.4124(4) 0.32881(18) 0.0121(6) Uani 1 1 d . . . . .
H49A H 0.515959 0.331396 0.345123 0.014 Uiso 1 1 calc R U . . .
H49B H 0.604508 0.368408 0.300881 0.014 Uiso 1 1 calc R U . . .
C44 C 0.3556(3) 0.3077(4) 0.2266(2) 0.0200(8) Uani 1 1 d . . . . .
H44 H 0.353042 0.306264 0.281766 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3701(2) 0.7746(4) 0.69885(17) 0.0131(7) Uani 1 1 d . . . . .
C11 C 0.4920(3) 0.6122(4) 0.90752(19) 0.0190(8) Uani 1 1 d . . . . .
H11 H 0.448810 0.642849 0.941991 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6825(3) 0.7818(4) 0.3731(2) 0.0188(7) Uani 1 1 d . . . . .
H26 H 0.631106 0.825187 0.393949 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2165(3) 0.8960(4) 0.32892(19) 0.0165(7) Uani 1 1 d . . . . .
H14 H 0.187698 0.817047 0.299545 0.020 Uiso 1 1 calc R U . . .
C36 C 0.5503(3) 0.7812(4) 0.1800(2) 0.0228(8) Uani 1 1 d . . . . .
H36 H 0.502704 0.834567 0.201156 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5629(3) 0.6286(4) 0.19784(18) 0.0158(7) Uani 1 1 d . . . . .
C15 C 0.1608(2) 1.0128(4) 0.35188(18) 0.0161(7) Uani 1 1 d . . . . .
H15 H 0.095972 1.009093 0.339343 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4890(2) 1.1025(4) 0.50767(17) 0.0121(6) Uani 1 1 d . . . . .
C20 C 0.5516(2) 1.0357(4) 0.56617(19) 0.0160(7) Uani 1 1 d . . . . .
H20 H 0.585230 0.950977 0.553810 0.019 Uiso 1 1 calc R U . . .
C46 C 0.3012(3) 0.2144(4) 0.0955(2) 0.0216(8) Uani 1 1 d . . . . .
H46 H 0.262489 0.150841 0.062766 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8372(3) 0.6556(4) 0.31155(19) 0.0196(7) Uani 1 1 d . . . . .
H29 H 0.889359 0.613394 0.291453 0.024 Uiso 1 1 calc R U . . .
C41 C 0.7795(3) 0.1564(4) 0.4953(2) 0.0221(8) Uani 1 1 d . . . . .
H41 H 0.808755 0.075375 0.473250 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4336(2) 0.7241(4) 0.64627(17) 0.0122(7) Uani 1 1 d . . . . .
C9 C 0.6241(3) 0.4605(4) 0.88234(19) 0.0239(8) Uani 1 1 d . . . . .
H9 H 0.670525 0.391650 0.900170 0.029 Uiso 1 1 calc R U . . .
C48 C 0.4177(3) 0.4096(4) 0.11033(18) 0.0191(7) Uani 1 1 d . . . . .
H48 H 0.456964 0.476596 0.087390 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2990(3) 1.1403(4) 0.41006(17) 0.0134(7) Uani 1 1 d . . . . .
C39 C 0.7519(3) 0.3062(4) 0.60970(19) 0.0200(8) Uani 1 1 d . . . . .
H39 H 0.761904 0.324510 0.664537 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5638(3) 1.0954(4) 0.6430(2) 0.0192(8) Uani 1 1 d . . . . .
H21 H 0.607226 1.052539 0.681519 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5609(3) 0.5102(4) 0.93340(18) 0.0218(8) Uani 1 1 d . . . . .
H10 H 0.564833 0.474314 0.985736 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3122(3) 0.7403(4) 0.53718(18) 0.0155(7) Uani 1 1 d . . . . .
H2 H 0.292232 0.731922 0.482785 0.019 Uiso 1 1 calc R U . . .
C40 C 0.7958(3) 0.1857(4) 0.5770(2) 0.0219(8) Uani 1 1 d . . . . .
H40 H 0.836268 0.124566 0.609645 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6802(3) 0.7752(5) 0.1004(2) 0.0288(10) Uani 1 1 d . . . . .
H34 H 0.720094 0.824366 0.068619 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5512(3) 0.6204(4) 0.77745(18) 0.0143(7) Uani 1 1 d . . . . .
C38 C 0.6931(3) 0.3994(4) 0.56109(19) 0.0174(7) Uani 1 1 d . . . . .
H38 H 0.664597 0.481016 0.583293 0.021 Uiso 1 1 calc R U . . .
C30 C 0.7748(3) 0.5651(4) 0.34756(18) 0.0168(7) Uani 1 1 d . . . . .
H30 H 0.784944 0.462123 0.351260 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3536(2) 1.0205(4) 0.38799(16) 0.0118(6) Uani 1 1 d . . . . .
C33 C 0.6930(3) 0.6243(5) 0.1169(2) 0.0265(9) Uani 1 1 d . . . . .
H33 H 0.740814 0.571709 0.095635 0.032 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 0.0000 0.0000 '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'
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'
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
P2 Au2 Au1 85.79(2) . . ?
C1 Au2 Au1 101.13(9) . . ?
C1 Au2 P2 171.78(9) . . ?
P1 Au1 Au2 88.236(19) . . ?
C13 Au1 Au2 100.43(8) . . ?
C13 Au1 P1 170.60(8) . . ?
C24 S4 C17 100.11(16) . . ?
C7 S1 C6 103.83(16) . . ?
C12 S2 C5 103.25(15) . . ?
C37 P2 Au2 111.80(11) . . ?
C37 P2 C49 106.24(15) . . ?
C25 P2 Au2 117.86(11) . . ?
C25 P2 C37 104.29(16) . . ?
C25 P2 C49 102.71(14) . . ?
C49 P2 Au2 112.84(12) . . ?
C43 P1 Au1 114.56(12) . . ?
C43 P1 C49 102.64(16) . . ?
C49 P1 Au1 117.27(10) . . ?
C31 P1 Au1 109.39(12) . . ?
C31 P1 C43 105.17(15) . . ?
C31 P1 C49 106.85(16) . . ?
C19 S3 C18 101.12(15) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C37 120.6(3) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C23 C24 S4 120.1(3) . . ?
C19 C24 S4 119.9(2) . . ?
C19 C24 C23 120.0(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C6 C1 Au2 120.3(3) . . ?
C2 C1 Au2 122.9(2) . . ?
C2 C1 C6 116.8(3) . . ?
C14 C13 Au1 122.6(2) . . ?
C14 C13 C18 115.5(3) . . ?
C18 C13 Au1 121.8(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C42 C37 P2 123.8(2) . . ?
C42 C37 C38 118.9(3) . . ?
C38 C37 P2 117.0(3) . . ?
C26 C25 P2 119.6(3) . . ?
C26 C25 C30 119.3(3) . . ?
C30 C25 P2 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C44 C43 P1 118.6(2) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 P1 122.3(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C11 C12 S2 119.4(3) . . ?
C7 C12 S2 121.4(2) . . ?
C7 C12 C11 119.1(3) . . ?
P2 C49 P1 112.28(18) . . ?
P2 C49 H49A 109.1 . . ?
P2 C49 H49B 109.1 . . ?
P1 C49 H49A 109.1 . . ?
P1 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C4 C5 S2 117.9(2) . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 S2 121.8(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 122.9(3) . . ?
C15 C14 H14 118.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C31 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C32 C31 P1 122.3(3) . . ?
C32 C31 C36 118.9(3) . . ?
C36 C31 P1 118.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C24 C19 S3 120.7(2) . . ?
C20 C19 S3 119.7(3) . . ?
C20 C19 C24 119.6(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C1 C6 S1 117.8(2) . . ?
C5 C6 S1 120.9(2) . . ?
C5 C6 C1 121.2(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C16 C17 S4 118.7(3) . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 S4 121.5(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C8 C7 S1 118.6(3) . . ?
C8 C7 C12 119.6(3) . . ?
C12 C7 S1 121.8(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C13 C18 S3 118.7(3) . . ?
C17 C18 S3 119.0(3) . . ?
C17 C18 C13 122.3(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
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
Au2 Au1 3.2171(3) . ?
Au2 P2 2.2880(8) . ?
Au2 C1 2.063(3) . ?
Au1 P1 2.2963(9) . ?
Au1 C13 2.052(3) . ?
S4 C24 1.776(3) . ?
S4 C17 1.779(4) . ?
S1 C6 1.768(4) . ?
S1 C7 1.768(3) . ?
S2 C12 1.755(4) . ?
S2 C5 1.773(3) . ?
P2 C37 1.820(3) . ?
P2 C25 1.818(4) . ?
P2 C49 1.832(3) . ?
P1 C43 1.816(4) . ?
P1 C49 1.840(3) . ?
P1 C31 1.811(4) . ?
S3 C19 1.769(3) . ?
S3 C18 1.776(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(5) . ?
C16 C17 1.392(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.399(5) . ?
C45 C46 1.379(5) . ?
C42 H42 0.9300 . ?
C42 C37 1.392(5) . ?
C42 C41 1.388(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.381(6) . ?
C47 C48 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.397(5) . ?
C4 C5 1.383(5) . ?
C24 C23 1.402(4) . ?
C24 C19 1.396(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(6) . ?
C28 C29 1.382(5) . ?
C1 C6 1.411(4) . ?
C1 C2 1.396(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.419(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.389(5) . ?
C32 C33 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(5) . ?
C8 C7 1.383(5) . ?
C37 C38 1.402(4) . ?
C25 C26 1.380(5) . ?
C25 C30 1.403(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(5) . ?
C43 C44 1.387(5) . ?
C43 C48 1.402(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(6) . ?
C35 C34 1.379(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.388(5) . ?
C12 C11 1.408(4) . ?
C12 C7 1.402(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C44 H44 0.9300 . ?
C5 C6 1.404(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(5) . ?
C26 H26 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C31 1.400(5) . ?
C15 H15 0.9300 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C46 H46 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.390(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C48 H48 0.9300 . ?
C17 C18 1.395(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(6) . ?
C39 C38 1.385(5) . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C40 H40 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.381(6) . ?
C38 H38 0.9300 . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
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
Au2 P2 C37 C42 154.0(3) . . . . ?
Au2 P2 C37 C38 -32.1(3) . . . . ?
Au2 P2 C25 C26 -16.3(3) . . . . ?
Au2 P2 C25 C30 168.4(2) . . . . ?
Au2 P2 C49 P1 57.48(19) . . . . ?
Au2 C1 C6 S1 5.6(4) . . . . ?
Au2 C1 C6 C5 -178.6(2) . . . . ?
Au2 C1 C2 C3 177.7(3) . . . . ?
Au1 P1 C43 C44 -66.8(3) . . . . ?
Au1 P1 C43 C48 108.3(3) . . . . ?
Au1 P1 C49 P2 -38.7(2) . . . . ?
Au1 P1 C31 C32 170.7(2) . . . . ?
Au1 P1 C31 C36 -11.3(3) . . . . ?
Au1 C13 C14 C15 178.5(2) . . . . ?
Au1 C13 C18 S3 1.5(3) . . . . ?
Au1 C13 C18 C17 -179.9(2) . . . . ?
S4 C24 C23 C22 179.7(3) . . . . ?
S4 C24 C19 S3 1.6(4) . . . . ?
S4 C24 C19 C20 -177.5(3) . . . . ?
S4 C17 C18 S3 2.6(4) . . . . ?
S4 C17 C18 C13 -176.0(2) . . . . ?
S2 C12 C11 C10 -173.3(3) . . . . ?
S2 C12 C7 S1 -1.7(4) . . . . ?
S2 C12 C7 C8 175.2(3) . . . . ?
S2 C5 C6 S1 0.8(4) . . . . ?
S2 C5 C6 C1 -174.9(3) . . . . ?
P2 C37 C38 C39 -173.7(3) . . . . ?
P2 C25 C26 C27 -174.6(3) . . . . ?
P2 C25 C30 C29 174.8(2) . . . . ?
P1 C43 C44 C45 176.6(3) . . . . ?
P1 C43 C48 C47 -176.3(3) . . . . ?
S3 C19 C20 C21 177.1(3) . . . . ?
C16 C17 C18 S3 179.3(2) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C42 C37 C38 C39 0.4(5) . . . . ?
C42 C41 C40 C39 0.2(6) . . . . ?
C4 C3 C2 C1 1.3(6) . . . . ?
C4 C5 C6 S1 176.1(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C24 S4 C17 C16 136.4(3) . . . . ?
C24 S4 C17 C18 -46.9(3) . . . . ?
C24 C23 C22 C21 -0.6(6) . . . . ?
C24 C19 C20 C21 -3.7(5) . . . . ?
C23 C24 C19 S3 -177.7(3) . . . . ?
C23 C24 C19 C20 3.2(5) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C28 C27 C26 C25 0.0(6) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C37 P2 C25 C26 -140.9(3) . . . . ?
C37 P2 C25 C30 43.8(3) . . . . ?
C37 P2 C49 P1 -179.68(17) . . . . ?
C37 C42 C41 C40 1.3(6) . . . . ?
C25 P2 C37 C42 -77.6(3) . . . . ?
C25 P2 C37 C38 96.3(3) . . . . ?
C25 P2 C49 P1 -70.5(2) . . . . ?
C43 P1 C49 P2 -165.18(18) . . . . ?
C43 P1 C31 C32 -65.8(3) . . . . ?
C43 P1 C31 C36 112.2(3) . . . . ?
C35 C36 C31 P1 -178.4(3) . . . . ?
C35 C36 C31 C32 -0.3(6) . . . . ?
C35 C34 C33 C32 -0.8(6) . . . . ?
C3 C4 C5 S2 173.9(3) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C12 S2 C5 C4 144.7(3) . . . . ?
C12 S2 C5 C6 -39.9(3) . . . . ?
C12 C11 C10 C9 -1.7(6) . . . . ?
C49 P2 C37 C42 30.5(3) . . . . ?
C49 P2 C37 C38 -155.6(3) . . . . ?
C49 P2 C25 C26 108.4(3) . . . . ?
C49 P2 C25 C30 -66.9(3) . . . . ?
C49 P1 C43 C44 61.4(3) . . . . ?
C49 P1 C43 C48 -123.4(3) . . . . ?
C49 P1 C31 C32 42.8(3) . . . . ?
C49 P1 C31 C36 -139.2(3) . . . . ?
C44 C45 C46 C47 1.1(6) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
C5 S2 C12 C11 -145.3(3) . . . . ?
C5 S2 C12 C7 40.2(3) . . . . ?
C5 C4 C3 C2 0.8(6) . . . . ?
C11 C12 C7 S1 -176.2(3) . . . . ?
C11 C12 C7 C8 0.7(5) . . . . ?
C26 C25 C30 C29 -0.6(5) . . . . ?
C14 C13 C18 S3 -175.9(2) . . . . ?
C14 C13 C18 C17 2.7(4) . . . . ?
C36 C35 C34 C33 1.6(6) . . . . ?
C31 P1 C43 C44 173.0(3) . . . . ?
C31 P1 C43 C48 -11.8(3) . . . . ?
C31 P1 C49 P2 84.4(2) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C15 C16 C17 S4 173.9(2) . . . . ?
C15 C16 C17 C18 -2.9(5) . . . . ?
C19 S3 C18 C13 -137.7(2) . . . . ?
C19 S3 C18 C17 43.7(3) . . . . ?
C19 C24 C23 C22 -1.0(5) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C46 C45 C44 C43 -1.2(6) . . . . ?
C46 C47 C48 C43 1.1(6) . . . . ?
C29 C28 C27 C26 -1.0(6) . . . . ?
C41 C42 C37 P2 172.2(3) . . . . ?
C41 C42 C37 C38 -1.6(5) . . . . ?
C6 S1 C7 C8 145.1(3) . . . . ?
C6 S1 C7 C12 -37.9(3) . . . . ?
C6 C1 C2 C3 -2.4(5) . . . . ?
C9 C8 C7 S1 174.6(3) . . . . ?
C9 C8 C7 C12 -2.4(5) . . . . ?
C48 C47 C46 C45 -1.0(6) . . . . ?
C48 C43 C44 C45 1.3(6) . . . . ?
C17 S4 C24 C23 -136.6(3) . . . . ?
C17 S4 C24 C19 44.1(3) . . . . ?
C17 C16 C15 C14 1.5(5) . . . . ?
C2 C1 C6 S1 -174.2(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C40 C39 C38 C37 1.0(6) . . . . ?
C34 C35 C36 C31 -1.0(6) . . . . ?
C7 S1 C6 C1 -146.1(3) . . . . ?
C7 S1 C6 C5 38.1(3) . . . . ?
C7 C8 C9 C10 2.1(6) . . . . ?
C7 C12 C11 C10 1.3(5) . . . . ?
C38 C39 C40 C41 -1.3(6) . . . . ?
C30 C25 C26 C27 0.8(5) . . . . ?
C18 S3 C19 C24 -46.5(3) . . . . ?
C18 S3 C19 C20 132.7(3) . . . . ?
C18 C13 C14 C15 -4.1(5) . . . . ?
C33 C32 C31 P1 179.0(3) . . . . ?
C33 C32 C31 C36 1.0(5) . . . . ?
