#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016211.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_7016211
loop_
_publ_author_name
'Koshevoy, Igor O.'
'Smirnova, Ekaterina S.'
'Haukka, Matti'
'Laguna, Antonio'
'Chueca, Jessica Camara'
'Pakkanen, Tapani A.'
'Tunik, Sergey P.'
'Ospino, Isaura'
'Crespo, Olga'
_publ_section_title
;
 Synthesis, structural characterization, photophysical properties and
 theoretical analysis of gold(i) thiolate-phosphine complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7412
_journal_page_last               7422
_journal_paper_doi               10.1039/c1dt10437c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C54 H42 Au2 P2 S2, 3(C6 H6)'
_chemical_formula_sum            'C72 H60 Au2 P2 S2'
_chemical_formula_weight         1445.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.8910(10)
_cell_angle_beta                 99.389(2)
_cell_angle_gamma                100.712(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0886(3)
_cell_length_b                   15.6319(4)
_cell_length_c                   16.4470(4)
_cell_measurement_reflns_used    79143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2976.45(13)
_computing_cell_refinement       'EvalCCD (Duisenberg, 2003)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Diamond v.3.1f (Brandenburg, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0502
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51042
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_T_max  0.5402
_exptl_absorpt_correction_T_min  0.2044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0127P)²+9.8974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                10215
_reflns_number_total             13495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10437c.txt
_cod_data_source_block           3
_cod_database_code               7016211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.025633(14) 0.123373(11) 0.181138(11) 0.02108(5) Uani 1 1 d . . .
Au2 Au 0.593056(14) 0.344536(11) 0.286360(10) 0.01972(5) Uani 1 1 d . . .
S1 S -0.09597(11) 0.00374(8) 0.09774(9) 0.0370(3) Uani 1 1 d . . .
S2 S 0.56845(11) 0.47402(8) 0.35626(8) 0.0300(3) Uani 1 1 d . . .
P1 P 0.14008(9) 0.24604(7) 0.25854(7) 0.0153(2) Uani 1 1 d . . .
P2 P 0.61837(9) 0.21672(7) 0.21933(7) 0.0163(2) Uani 1 1 d . . .
C1 C -0.0443(4) -0.0898(3) 0.1225(3) 0.0285(11) Uani 1 1 d . . .
C2 C 0.0267(4) -0.0925(3) 0.1970(3) 0.0286(11) Uani 1 1 d . . .
H2 H 0.0505 -0.0413 0.2382 0.034 Uiso 1 1 calc R . .
C3 C 0.0631(5) -0.1687(4) 0.2120(4) 0.0416(13) Uani 1 1 d . . .
H3 H 0.1142 -0.1689 0.2624 0.050 Uiso 1 1 calc R . .
C4 C 0.0254(5) -0.2455(4) 0.1537(4) 0.0458(15) Uani 1 1 d . . .
H4 H 0.0485 -0.2985 0.1646 0.055 Uiso 1 1 calc R . .
C5 C -0.0463(5) -0.2428(4) 0.0797(4) 0.0469(15) Uani 1 1 d . . .
H5 H -0.0723 -0.2945 0.0393 0.056 Uiso 1 1 calc R . .
C6 C -0.0801(5) -0.1670(4) 0.0642(3) 0.0381(13) Uani 1 1 d . . .
H6 H -0.1290 -0.1666 0.0129 0.046 Uiso 1 1 calc R . .
C7 C 0.2330(4) 0.2235(3) 0.3479(3) 0.0178(9) Uani 1 1 d . . .
C8 C 0.3417(4) 0.2754(3) 0.3796(3) 0.0225(10) Uani 1 1 d . . .
H8 H 0.3690 0.3252 0.3550 0.027 Uiso 1 1 calc R . .
C9 C 0.4104(4) 0.2540(3) 0.4475(3) 0.0295(11) Uani 1 1 d . . .
H9 H 0.4852 0.2888 0.4686 0.035 Uiso 1 1 calc R . .
C10 C 0.3707(5) 0.1828(4) 0.4843(3) 0.0355(13) Uani 1 1 d . . .
H10 H 0.4183 0.1691 0.5308 0.043 Uiso 1 1 calc R . .
C11 C 0.2617(5) 0.1306(4) 0.4542(3) 0.0331(12) Uani 1 1 d . . .
H11 H 0.2344 0.0818 0.4801 0.040 Uiso 1 1 calc R . .
C12 C 0.1933(4) 0.1511(3) 0.3854(3) 0.0249(10) Uani 1 1 d . . .
H12 H 0.1192 0.1156 0.3638 0.030 Uiso 1 1 calc R . .
C13 C 0.0602(3) 0.3239(3) 0.2985(3) 0.0152(8) Uani 1 1 d . . .
C14 C 0.0822(4) 0.3609(3) 0.3821(3) 0.0214(9) Uani 1 1 d . . .
H14 H 0.1401 0.3452 0.4203 0.026 Uiso 1 1 calc R . .
C15 C 0.0204(4) 0.4207(3) 0.4099(3) 0.0259(10) Uani 1 1 d . . .
H15 H 0.0349 0.4448 0.4674 0.031 Uiso 1 1 calc R . .
C16 C -0.0630(4) 0.4457(3) 0.3544(3) 0.0253(10) Uani 1 1 d . . .
H16 H -0.1046 0.4875 0.3735 0.030 Uiso 1 1 calc R . .
C17 C -0.0849(4) 0.4089(3) 0.2706(3) 0.0224(10) Uani 1 1 d . . .
H17 H -0.1420 0.4253 0.2323 0.027 Uiso 1 1 calc R . .
C18 C -0.0237(4) 0.3485(3) 0.2428(3) 0.0194(9) Uani 1 1 d . . .
H18 H -0.0390 0.3237 0.1854 0.023 Uiso 1 1 calc R . .
C19 C 0.2330(3) 0.3085(3) 0.2008(2) 0.0155(8) Uani 1 1 d . . .
C20 C 0.2629(4) 0.4004(3) 0.2166(3) 0.0204(9) Uani 1 1 d . . .
H20 H 0.2365 0.4317 0.2601 0.024 Uiso 1 1 calc R . .
C21 C 0.3305(4) 0.4457(3) 0.1694(3) 0.0191(9) Uani 1 1 d . . .
H21 H 0.3507 0.5083 0.1813 0.023 Uiso 1 1 calc R . .
C22 C 0.3702(3) 0.4016(3) 0.1040(3) 0.0159(8) Uani 1 1 d . . .
C23 C 0.3427(4) 0.3099(3) 0.0906(3) 0.0183(9) Uani 1 1 d . . .
H23 H 0.3707 0.2783 0.0481 0.022 Uiso 1 1 calc R . .
C24 C 0.2755(4) 0.2642(3) 0.1379(3) 0.0172(9) Uani 1 1 d . . .
H24 H 0.2578 0.2016 0.1275 0.021 Uiso 1 1 calc R . .
C25 C 0.4377(3) 0.4522(3) 0.0514(2) 0.0159(8) Uani 1 1 d . . .
C26 C 0.5099(4) 0.5331(3) 0.0833(3) 0.0191(9) Uani 1 1 d . . .
H26 H 0.5169 0.5567 0.1403 0.023 Uiso 1 1 calc R . .
C27 C 0.4276(4) 0.4194(3) -0.0332(3) 0.0183(9) Uani 1 1 d . . .
H27 H 0.3778 0.3644 -0.0566 0.022 Uiso 1 1 calc R . .
C28 C 0.6834(4) 0.5562(3) 0.3433(3) 0.0213(10) Uani 1 1 d . . .
C29 C 0.7319(4) 0.6249(3) 0.4091(3) 0.0249(10) Uani 1 1 d . . .
H29 H 0.7045 0.6251 0.4600 0.030 Uiso 1 1 calc R . .
C30 C 0.8192(4) 0.6926(3) 0.4014(3) 0.0328(12) Uani 1 1 d . . .
H30 H 0.8507 0.7387 0.4471 0.039 Uiso 1 1 calc R . .
C31 C 0.8609(4) 0.6942(3) 0.3287(3) 0.0345(12) Uani 1 1 d . . .
H31 H 0.9211 0.7408 0.3237 0.041 Uiso 1 1 calc R . .
C32 C 0.8131(4) 0.6259(3) 0.2620(3) 0.0311(11) Uani 1 1 d . . .
H32 H 0.8414 0.6260 0.2114 0.037 Uiso 1 1 calc R . .
C33 C 0.7258(4) 0.5585(3) 0.2689(3) 0.0236(10) Uani 1 1 d . . .
H33 H 0.6937 0.5131 0.2227 0.028 Uiso 1 1 calc R . .
C34 C 0.4865(4) 0.1340(3) 0.1806(3) 0.0163(9) Uani 1 1 d . . .
C35 C 0.4495(4) 0.1000(3) 0.0967(3) 0.0192(9) Uani 1 1 d . . .
H35 H 0.4953 0.1177 0.0574 0.023 Uiso 1 1 calc R . .
C36 C 0.3452(4) 0.0397(3) 0.0699(3) 0.0224(10) Uani 1 1 d . . .
H36 H 0.3199 0.0169 0.0123 0.027 Uiso 1 1 calc R . .
C37 C 0.2790(4) 0.0133(3) 0.1264(3) 0.0239(10) Uani 1 1 d . . .
H37 H 0.2078 -0.0274 0.1078 0.029 Uiso 1 1 calc R . .
C38 C 0.3165(4) 0.0462(3) 0.2109(3) 0.0243(10) Uani 1 1 d . . .
H38 H 0.2716 0.0269 0.2502 0.029 Uiso 1 1 calc R . .
C39 C 0.4190(4) 0.1070(3) 0.2379(3) 0.0201(9) Uani 1 1 d . . .
H39 H 0.4435 0.1303 0.2955 0.024 Uiso 1 1 calc R . .
C40 C 0.6806(4) 0.2360(3) 0.1282(3) 0.0191(9) Uani 1 1 d . . .
C41 C 0.6532(4) 0.3044(3) 0.0864(3) 0.0265(10) Uani 1 1 d . . .
H41 H 0.6034 0.3391 0.1059 0.032 Uiso 1 1 calc R . .
C42 C 0.6986(5) 0.3214(4) 0.0166(3) 0.0344(12) Uani 1 1 d . . .
H42 H 0.6797 0.3675 -0.0121 0.041 Uiso 1 1 calc R . .
C43 C 0.7716(4) 0.2712(4) -0.0112(3) 0.0341(12) Uani 1 1 d . . .
H43 H 0.8033 0.2834 -0.0588 0.041 Uiso 1 1 calc R . .
C44 C 0.7990(4) 0.2037(3) 0.0292(3) 0.0297(11) Uani 1 1 d . . .
H44 H 0.8492 0.1695 0.0095 0.036 Uiso 1 1 calc R . .
C45 C 0.7533(4) 0.1858(3) 0.0987(3) 0.0232(10) Uani 1 1 d . . .
H45 H 0.7717 0.1389 0.1264 0.028 Uiso 1 1 calc R . .
C46 C 0.7111(3) 0.1616(3) 0.2830(2) 0.0163(9) Uani 1 1 d . . .
C47 C 0.7934(4) 0.2118(3) 0.3493(3) 0.0200(9) Uani 1 1 d . . .
H47 H 0.7999 0.2738 0.3598 0.024 Uiso 1 1 calc R . .
C48 C 0.8656(4) 0.1728(3) 0.3999(3) 0.0221(10) Uani 1 1 d . . .
H48 H 0.9220 0.2084 0.4440 0.027 Uiso 1 1 calc R . .
C49 C 0.8565(3) 0.0812(3) 0.3868(2) 0.0160(8) Uani 1 1 d . . .
C50 C 0.7753(4) 0.0312(3) 0.3197(3) 0.0196(9) Uani 1 1 d . . .
H50 H 0.7686 -0.0308 0.3091 0.024 Uiso 1 1 calc R . .
C51 C 0.7039(4) 0.0709(3) 0.2683(3) 0.0201(9) Uani 1 1 d . . .
H51 H 0.6496 0.0359 0.2226 0.024 Uiso 1 1 calc R . .
C52 C 0.9298(3) 0.0392(3) 0.4445(3) 0.0150(8) Uani 1 1 d . . .
C53 C 0.9657(4) 0.0751(3) 0.5285(3) 0.0174(9) Uani 1 1 d . . .
H53 H 0.9424 0.1271 0.5488 0.021 Uiso 1 1 calc R . .
C54 C 1.0348(4) 0.0370(3) 0.5836(3) 0.0185(9) Uani 1 1 d . . .
H54 H 1.0578 0.0631 0.6406 0.022 Uiso 1 1 calc R . .
C55 C 0.6215(5) -0.1528(3) 0.1319(3) 0.0353(12) Uani 1 1 d . . .
H55 H 0.6636 -0.1325 0.0915 0.042 Uiso 1 1 calc R . .
C56 C 0.6677(5) -0.2000(3) 0.1893(3) 0.0349(12) Uani 1 1 d . . .
H56 H 0.7417 -0.2123 0.1887 0.042 Uiso 1 1 calc R . .
C57 C 0.6062(5) -0.2291(4) 0.2472(4) 0.0442(14) Uani 1 1 d . . .
H57 H 0.6377 -0.2621 0.2865 0.053 Uiso 1 1 calc R . .
C58 C 0.4997(5) -0.2111(4) 0.2490(4) 0.0474(15) Uani 1 1 d . . .
H58 H 0.4582 -0.2314 0.2898 0.057 Uiso 1 1 calc R . .
C59 C 0.4523(5) -0.1634(4) 0.1914(4) 0.0458(15) Uani 1 1 d . . .
H59 H 0.3787 -0.1506 0.1925 0.055 Uiso 1 1 calc R . .
C60 C 0.5138(5) -0.1350(4) 0.1331(3) 0.0426(14) Uani 1 1 d . . .
H60 H 0.4820 -0.1028 0.0930 0.051 Uiso 1 1 calc R . .
C61 C 0.3322(5) 0.5890(3) 0.4271(4) 0.0418(14) Uani 1 1 d . . .
H61 H 0.3881 0.5616 0.4548 0.050 Uiso 1 1 calc R . .
C62 C 0.2445(5) 0.6099(4) 0.4664(4) 0.0513(16) Uani 1 1 d . . .
H62 H 0.2430 0.5994 0.5219 0.062 Uiso 1 1 calc R . .
C63 C 0.1578(5) 0.6468(4) 0.4236(4) 0.0532(17) Uani 1 1 d . . .
H63 H 0.0984 0.6622 0.4500 0.064 Uiso 1 1 calc R . .
C64 C 0.1620(5) 0.6595(4) 0.3454(5) 0.0540(17) Uani 1 1 d . . .
H64 H 0.1022 0.6816 0.3155 0.065 Uiso 1 1 calc R . .
C65 C 0.2499(6) 0.6417(4) 0.3058(4) 0.0545(17) Uani 1 1 d . . .
H65 H 0.2519 0.6522 0.2502 0.065 Uiso 1 1 calc R . .
C66 C 0.3372(5) 0.6072(4) 0.3520(4) 0.0451(15) Uani 1 1 d . . .
H66 H 0.4006 0.5972 0.3277 0.054 Uiso 1 1 calc R . .
C67 C 0.5863(7) 0.0511(5) 0.4718(5) 0.062(2) Uani 1 1 d . . .
H67 H 0.6458 0.0873 0.4526 0.074 Uiso 1 1 calc R . .
C68 C 0.5831(7) 0.0600(5) 0.5570(5) 0.069(2) Uani 1 1 d . . .
H68 H 0.6413 0.1011 0.5958 0.083 Uiso 1 1 calc R . .
C69 C 0.4958(7) 0.0094(5) 0.5840(5) 0.062(2) Uani 1 1 d . . .
H69 H 0.4921 0.0162 0.6417 0.075 Uiso 1 1 calc R . .
C70 C 0.0567(5) 0.4937(4) -0.0649(4) 0.0444(14) Uani 1 1 d . . .
H70 H 0.0967 0.4889 -0.1098 0.053 Uiso 1 1 calc R . .
C71 C 0.0508(5) 0.4903(4) 0.0787(3) 0.0378(13) Uani 1 1 d . . .
H71 H 0.0856 0.4834 0.1329 0.045 Uiso 1 1 calc R . .
C72 C 0.1089(5) 0.4841(4) 0.0142(4) 0.0417(14) Uani 1 1 d . . .
H72 H 0.1844 0.4734 0.0235 0.050 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'
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'
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
P1 Au1 S1 176.64(4) . . ?
P2 Au2 S2 179.20(4) . . ?
C1 S1 Au1 106.80(16) . . ?
C28 S2 Au2 105.60(15) . . ?
C7 P1 C19 106.20(19) . . ?
C7 P1 C13 106.62(19) . . ?
C19 P1 C13 104.23(19) . . ?
C7 P1 Au1 112.96(14) . . ?
C19 P1 Au1 113.38(14) . . ?
C13 P1 Au1 112.76(13) . . ?
C46 P2 C40 107.24(19) . . ?
C46 P2 C34 104.72(19) . . ?
C40 P2 C34 105.53(19) . . ?
C46 P2 Au2 113.95(14) . . ?
C40 P2 Au2 110.42(14) . . ?
C34 P2 Au2 114.36(14) . . ?
C2 C1 C6 118.1(5) . . ?
C2 C1 S1 124.1(4) . . ?
C6 C1 S1 117.7(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 P1 122.2(3) . . ?
C12 C7 P1 118.3(3) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 119.3(4) . . ?
C14 C13 P1 122.1(3) . . ?
C18 C13 P1 118.6(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 P1 122.0(3) . . ?
C24 C19 P1 119.5(3) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C25 122.0(4) . . ?
C21 C22 C25 120.3(4) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 C27 118.3(4) . . ?
C26 C25 C22 121.5(4) . . ?
C27 C25 C22 120.1(4) . . ?
C25 C26 C27 121.2(4) . 2_665 ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 2_665 . ?
C26 C27 C25 120.5(4) 2_665 . ?
C26 C27 H27 119.8 2_665 . ?
C25 C27 H27 119.8 . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 S2 118.6(4) . . ?
C33 C28 S2 123.6(3) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 118.7(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 119.5(4) . . ?
C35 C34 P2 122.4(3) . . ?
C39 C34 P2 118.1(3) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C45 C40 C41 119.2(4) . . ?
C45 C40 P2 122.7(3) . . ?
C41 C40 P2 118.1(3) . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C51 C46 C47 118.5(4) . . ?
C51 C46 P2 122.7(3) . . ?
C47 C46 P2 118.9(3) . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 118.1(4) . . ?
C50 C49 C52 121.5(4) . . ?
C48 C49 C52 120.4(4) . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C46 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C53 C52 C54 117.9(4) . 2_756 ?
C53 C52 C49 121.0(4) . . ?
C54 C52 C49 121.1(4) 2_756 . ?
C52 C53 C54 121.9(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C52 C54 C53 120.2(4) 2_756 . ?
C52 C54 H54 119.9 2_756 . ?
C53 C54 H54 119.9 . . ?
C56 C55 C60 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C59 120.2(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 118.8(6) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C59 C60 C55 120.7(5) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C66 C61 C62 119.8(5) . . ?
C66 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 120.2(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.1(6) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C65 122.8(6) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C64 C65 C66 117.1(6) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
C61 C66 C65 121.7(6) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C69 C67 C68 120.3(7) 2_656 . ?
C69 C67 H67 119.8 2_656 . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 119.6(8) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C67 120.0(7) . 2_656 ?
C68 C69 H69 120.0 . . ?
C67 C69 H69 120.0 2_656 . ?
C71 C70 C72 120.7(6) 2_565 . ?
C71 C70 H70 119.6 2_565 . ?
C72 C70 H70 119.6 . . ?
C70 C71 C72 119.8(5) 2_565 . ?
C70 C71 H71 120.1 2_565 . ?
C72 C71 H71 120.1 . . ?
C71 C72 C70 119.5(5) . . ?
C71 C72 H72 120.3 . . ?
C70 C72 H72 120.3 . . ?
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 P1 2.2505(11) . yes
Au1 S1 2.2900(12) . yes
Au2 P2 2.2605(11) . yes
Au2 S2 2.2987(12) . yes
S1 C1 1.759(5) . ?
S2 C28 1.768(5) . ?
P1 C7 1.810(4) . ?
P1 C19 1.811(4) . ?
P1 C13 1.815(4) . ?
P2 C46 1.814(4) . ?
P2 C40 1.815(4) . ?
P2 C34 1.823(4) . ?
C1 C2 1.387(7) . ?
C1 C6 1.397(7) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(6) . ?
C7 C12 1.397(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 C18 1.395(6) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 C24 1.396(6) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 C25 1.482(6) . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 C27 1.402(6) . ?
C26 C27 1.393(6) 2_665 ?
C26 H26 0.9500 . ?
C27 C26 1.393(6) 2_665 ?
C27 H27 0.9500 . ?
C28 C29 1.396(6) . ?
C28 C33 1.403(6) . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 C39 1.396(6) . ?
C35 C36 1.396(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.389(6) . ?
C40 C41 1.399(6) . ?
C41 C42 1.384(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.392(6) . ?
C46 C47 1.395(6) . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(6) . ?
C49 C52 1.486(5) . ?
C50 C51 1.390(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.392(6) . ?
C52 C54 1.392(6) 2_756 ?
C53 C54 1.394(6) . ?
C53 H53 0.9500 . ?
C54 C52 1.392(6) 2_756 ?
C54 H54 0.9500 . ?
C55 C56 1.377(7) . ?
C55 C60 1.384(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.309(8) . ?
C61 C62 1.396(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.416(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.333(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.425(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C69 1.366(11) 2_656 ?
C67 C68 1.399(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.366(10) . ?
C68 H68 0.9500 . ?
C69 C67 1.366(11) 2_656 ?
C69 H69 0.9500 . ?
C70 C71 1.357(8) 2_565 ?
C70 C72 1.388(8) . ?
C70 H70 0.9500 . ?
C71 C70 1.357(8) 2_565 ?
C71 C72 1.367(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
