#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314035.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_4314035
loop_
_publ_author_name
'Angelo Maspero'
'Ibrahim Kani'
'Ahmed A. Mohamed'
'Mohammad A. Omary'
'Richard J. Staples'
'John P. Fackler'
_publ_contact_author_address
; Department of Chemistry
    Texas A&M University
College Station, TX 77843
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_name        'John P. Fackler'
_publ_section_title
;
 Syntheses and Structures of Dinuclear Gold(I) Dithiophosphonate Complexes
 and the Reaction of the Dithiophosphonate Complexes with Phosphines:
 Diverse Coordination Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5311
_journal_page_last               5319
_journal_paper_doi               10.1021/ic034114y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C62 H62 Au2 B F4 O3.5 P5 S2'
_chemical_formula_weight         1562.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3292(7)
_cell_length_b                   21.1005(11)
_cell_length_c                   21.7215(11)
_cell_measurement_temperature    213(2)
_cell_volume                     6242.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26698
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.423
_refine_diff_density_min         -2.750
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+54.4358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                5588
_reflns_number_total             8170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034114ysi20030604_012934_7.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C62 H62 Au2 B F4 O3.50 P5 S2'
_cod_database_code               4314035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.07114(4) 0.68836(3) 0.85180(3) 0.02606(19) Uani 1 1 d . . .
Au2 Au -0.05881(4) 0.68586(3) 0.71448(3) 0.02558(19) Uani 1 1 d . . .
S1 S 0.0382(3) 0.73981(19) 0.97377(18) 0.0333(10) Uani 1 1 d . . .
S2 S 0.0413(3) 0.79371(18) 0.82856(18) 0.0332(10) Uani 1 1 d . . .
P1 P 0.1073(3) 0.79038(19) 0.92433(19) 0.0278(9) Uani 1 1 d . . .
P2 P 0.0428(3) 0.60610(18) 0.86197(17) 0.0202(8) Uani 1 1 d . . .
P3 P 0.0951(3) 0.64047(18) 0.74172(17) 0.0205(9) Uani 1 1 d . . .
P4 P -0.2291(3) 0.72972(19) 0.81284(18) 0.0264(9) Uani 1 1 d . . .
P5 P -0.2084(3) 0.73516(18) 0.67401(18) 0.0258(9) Uani 1 1 d . . .
O1 O 0.1220(6) 0.8628(5) 0.9483(4) 0.029(2) Uani 1 1 d . . .
O2 O 0.5132(8) 0.6878(6) 0.9762(6) 0.061(4) Uani 1 1 d . . .
C1 C 0.1532(14) 0.8775(10) 1.0172(11) 0.075(4) Uani 1 1 d U . .
H1A H 0.1351 0.8429 1.0422 0.090 Uiso 1 1 calc R . .
C2 C 0.2587(14) 0.8910(10) 1.0418(11) 0.081(4) Uani 1 1 d U . .
H2A H 0.2837 0.8844 1.0887 0.097 Uiso 1 1 calc R . .
H2B H 0.2952 0.8636 1.0209 0.097 Uiso 1 1 calc R . .
C3 C 0.2681(15) 0.9573(10) 1.0257(11) 0.082(4) Uani 1 1 d U . .
H3A H 0.2897 0.9601 0.9872 0.099 Uiso 1 1 calc R . .
H3B H 0.3172 0.9783 1.0617 0.099 Uiso 1 1 calc R . .
C4 C 0.1706(14) 0.9895(10) 1.0131(11) 0.077(4) Uani 1 1 d U . .
H4A H 0.1466 1.0052 0.9685 0.092 Uiso 1 1 calc R . .
H4B H 0.1755 1.0251 1.0429 0.092 Uiso 1 1 calc R . .
C5 C 0.1032(14) 0.9386(10) 1.0244(11) 0.074(4) Uani 1 1 d U . .
H5A H 0.0967 0.9422 1.0679 0.089 Uiso 1 1 calc R . .
H5B H 0.0379 0.9415 0.9923 0.089 Uiso 1 1 calc R . .
C6 C 0.2306(10) 0.7609(8) 0.9398(7) 0.033(2) Uani 1 1 d U . .
C7 C 0.2869(10) 0.7784(8) 0.9004(7) 0.036(2) Uani 1 1 d U . .
H7A H 0.2597 0.8057 0.8653 0.043 Uiso 1 1 calc R . .
C8 C 0.3812(11) 0.7565(8) 0.9118(7) 0.036(2) Uani 1 1 d U . .
H8A H 0.4179 0.7697 0.8850 0.043 Uiso 1 1 calc R . .
C9 C 0.4222(11) 0.7154(8) 0.9622(7) 0.034(2) Uani 1 1 d U . .
C10 C 0.3709(10) 0.6986(8) 1.0036(7) 0.036(2) Uani 1 1 d U . .
H10A H 0.3992 0.6721 1.0393 0.043 Uiso 1 1 calc R . .
C11 C 0.2754(10) 0.7220(8) 0.9913(7) 0.035(2) Uani 1 1 d U . .
H11A H 0.2402 0.7106 1.0197 0.042 Uiso 1 1 calc R . .
C12 C 0.5700(12) 0.7017(11) 0.9339(8) 0.068(7) Uani 1 1 d . . .
H12A H 0.6323 0.6795 0.9489 0.103 Uiso 1 1 calc R . .
H12B H 0.5817 0.7469 0.9339 0.103 Uiso 1 1 calc R . .
H12C H 0.5344 0.6879 0.8903 0.103 Uiso 1 1 calc R . .
C13 C 0.1422(9) 0.6258(7) 0.8283(6) 0.020(3) Uani 1 1 d . . .
H13A H 0.1770 0.6635 0.8501 0.024 Uiso 1 1 calc R . .
H13B H 0.1893 0.5907 0.8365 0.024 Uiso 1 1 calc R . .
C14 C 0.1066(10) 0.5821(7) 0.9453(6) 0.027(2) Uani 1 1 d U . .
C15 C 0.2058(10) 0.5703(7) 0.9679(6) 0.031(2) Uani 1 1 d U . .
H15A H 0.2437 0.5725 0.9396 0.037 Uiso 1 1 calc R . .
C16 C 0.2502(11) 0.5549(7) 1.0327(7) 0.036(2) Uani 1 1 d U . .
H16A H 0.3182 0.5476 1.0486 0.043 Uiso 1 1 calc R . .
C17 C 0.1926(11) 0.5505(7) 1.0739(7) 0.037(2) Uani 1 1 d U . .
H17A H 0.2223 0.5405 1.1179 0.044 Uiso 1 1 calc R . .
C18 C 0.0915(11) 0.5609(7) 1.0506(7) 0.035(2) Uani 1 1 d U . .
H18A H 0.0524 0.5579 1.0781 0.042 Uiso 1 1 calc R . .
C19 C 0.0507(11) 0.5756(7) 0.9860(6) 0.031(2) Uani 1 1 d U . .
H19A H -0.0176 0.5813 0.9692 0.037 Uiso 1 1 calc R . .
C20 C -0.0097(10) 0.5319(7) 0.8230(7) 0.031(2) Uani 1 1 d U . .
C21 C -0.1110(11) 0.5281(8) 0.7919(7) 0.033(2) Uani 1 1 d U . .
H21A H -0.1497 0.5647 0.7889 0.040 Uiso 1 1 calc R . .
C22 C -0.1554(11) 0.4721(7) 0.7655(7) 0.036(2) Uani 1 1 d U . .
H22A H -0.2237 0.4694 0.7462 0.044 Uiso 1 1 calc R . .
C23 C -0.0929(11) 0.4182(8) 0.7687(7) 0.034(2) Uani 1 1 d U . .
H23A H -0.1201 0.3793 0.7505 0.041 Uiso 1 1 calc R . .
C24 C 0.0039(11) 0.4231(7) 0.7975(7) 0.033(2) Uani 1 1 d U . .
H24A H 0.0442 0.3874 0.7997 0.039 Uiso 1 1 calc R . .
C25 C 0.0449(11) 0.4790(7) 0.8237(7) 0.032(2) Uani 1 1 d U . .
H25A H 0.1133 0.4812 0.8429 0.039 Uiso 1 1 calc R . .
C26 C 0.1001(11) 0.5639(8) 0.7050(7) 0.033(2) Uani 1 1 d U . .
C27 C 0.1908(11) 0.5338(8) 0.7147(7) 0.038(3) Uani 1 1 d U . .
H27A H 0.2488 0.5545 0.7387 0.046 Uiso 1 1 calc R . .
C28 C 0.1964(12) 0.4748(8) 0.6900(7) 0.040(3) Uani 1 1 d U . .
H28A H 0.2583 0.4569 0.6946 0.048 Uiso 1 1 calc R . .
C29 C 0.1175(11) 0.4430(8) 0.6601(7) 0.041(3) Uani 1 1 d U . .
H29A H 0.1229 0.4015 0.6459 0.049 Uiso 1 1 calc R . .
C30 C 0.0211(11) 0.4713(8) 0.6486(7) 0.037(2) Uani 1 1 d U . .
H30A H -0.0366 0.4493 0.6263 0.044 Uiso 1 1 calc R . .
C31 C 0.0179(11) 0.5318(8) 0.6717(7) 0.034(2) Uani 1 1 d U . .
H31A H -0.0435 0.5515 0.6642 0.041 Uiso 1 1 calc R . .
C32 C 0.1780(12) 0.6968(9) 0.7237(8) 0.049(3) Uani 1 1 d U . .
C33 C 0.2771(12) 0.6961(9) 0.7573(8) 0.046(3) Uani 1 1 d U . .
H33A H 0.3038 0.6673 0.7911 0.055 Uiso 1 1 calc R . .
C34 C 0.3378(13) 0.7419(9) 0.7381(8) 0.049(3) Uani 1 1 d U . .
H34A H 0.4051 0.7442 0.7613 0.059 Uiso 1 1 calc R . .
C35 C 0.3004(12) 0.7812(9) 0.6877(8) 0.050(3) Uani 1 1 d U . .
H35A H 0.3413 0.8113 0.6771 0.060 Uiso 1 1 calc R . .
C36 C 0.2040(12) 0.7779(9) 0.6518(8) 0.050(3) Uani 1 1 d U . .
H36A H 0.1794 0.8037 0.6150 0.060 Uiso 1 1 calc R . .
C37 C 0.1426(13) 0.7364(9) 0.6698(8) 0.048(3) Uani 1 1 d U . .
H37A H 0.0758 0.7347 0.6454 0.057 Uiso 1 1 calc R . .
C38 C -0.2458(10) 0.7733(7) 0.7379(7) 0.031(4) Uani 1 1 d . . .
H38A H -0.2730 0.8142 0.7323 0.037 Uiso 1 1 calc R . .
C39 C -0.3250(11) 0.6695(7) 0.7956(8) 0.040(3) Uani 1 1 d U . .
C40 C -0.3075(12) 0.6153(7) 0.8304(8) 0.040(3) Uani 1 1 d U . .
H40A H -0.2470 0.6091 0.8626 0.048 Uiso 1 1 calc R . .
C41 C -0.3811(11) 0.5677(8) 0.8179(8) 0.045(3) Uani 1 1 d U . .
H41A H -0.3699 0.5302 0.8426 0.053 Uiso 1 1 calc R . .
C42 C -0.4679(12) 0.5762(8) 0.7702(8) 0.047(3) Uani 1 1 d U . .
H42A H -0.5159 0.5443 0.7615 0.056 Uiso 1 1 calc R . .
C43 C -0.4852(12) 0.6298(8) 0.7356(8) 0.046(3) Uani 1 1 d U . .
H43A H -0.5458 0.6358 0.7033 0.055 Uiso 1 1 calc R . .
C44 C -0.4142(11) 0.6762(8) 0.7474(8) 0.042(3) Uani 1 1 d U . .
H44A H -0.4265 0.7133 0.7222 0.051 Uiso 1 1 calc R . .
C45 C -0.2696(12) 0.7884(8) 0.8605(8) 0.041(3) Uani 1 1 d U . .
C46 C -0.2150(12) 0.7979(7) 0.9259(8) 0.042(3) Uani 1 1 d U . .
H46A H -0.1568 0.7750 0.9445 0.051 Uiso 1 1 calc R . .
C47 C -0.2473(12) 0.8412(8) 0.9629(9) 0.046(3) Uani 1 1 d U . .
H47A H -0.2104 0.8486 1.0063 0.055 Uiso 1 1 calc R . .
C48 C -0.3332(12) 0.8730(8) 0.9356(8) 0.048(3) Uani 1 1 d U . .
H48A H -0.3552 0.9022 0.9606 0.057 Uiso 1 1 calc R . .
C49 C -0.3876(12) 0.8632(8) 0.8727(8) 0.047(3) Uani 1 1 d U . .
H49A H -0.4463 0.8859 0.8553 0.056 Uiso 1 1 calc R . .
C50 C -0.3585(12) 0.8208(8) 0.8340(8) 0.044(3) Uani 1 1 d U . .
H50A H -0.3972 0.8137 0.7909 0.052 Uiso 1 1 calc R . .
C51 C -0.3041(11) 0.6797(8) 0.6326(7) 0.036(3) Uani 1 1 d U . .
C52 C -0.2871(12) 0.6152(8) 0.6413(8) 0.043(3) Uani 1 1 d U . .
H52A H -0.2252 0.6002 0.6665 0.051 Uiso 1 1 calc R . .
C53 C -0.3620(11) 0.5730(9) 0.6129(8) 0.048(3) Uani 1 1 d U . .
H53A H -0.3513 0.5293 0.6206 0.058 Uiso 1 1 calc R . .
C54 C -0.4507(12) 0.5934(8) 0.5739(8) 0.047(3) Uani 1 1 d U . .
H54A H -0.4994 0.5639 0.5529 0.056 Uiso 1 1 calc R . .
C55 C -0.4690(12) 0.6583(8) 0.5652(8) 0.044(3) Uani 1 1 d U . .
H55A H -0.5305 0.6727 0.5389 0.053 Uiso 1 1 calc R . .
C56 C -0.3978(11) 0.7003(8) 0.5948(7) 0.040(3) Uani 1 1 d U . .
H56A H -0.4112 0.7440 0.5900 0.048 Uiso 1 1 calc R . .
C57 C -0.2080(10) 0.7974(7) 0.6166(7) 0.031(2) Uani 1 1 d U . .
C58 C -0.1479(11) 0.7912(7) 0.5793(7) 0.034(2) Uani 1 1 d U . .
H58A H -0.1093 0.7546 0.5825 0.040 Uiso 1 1 calc R . .
C59 C -0.1437(11) 0.8393(7) 0.5364(7) 0.035(2) Uani 1 1 d U . .
H59A H -0.1008 0.8347 0.5116 0.041 Uiso 1 1 calc R . .
C60 C -0.1984(11) 0.8917(8) 0.5293(7) 0.037(2) Uani 1 1 d U . .
H60A H -0.1960 0.9231 0.4991 0.044 Uiso 1 1 calc R . .
C61 C -0.2602(11) 0.8987(8) 0.5687(7) 0.036(2) Uani 1 1 d U . .
H61A H -0.2977 0.9357 0.5662 0.044 Uiso 1 1 calc R . .
C62 C -0.2649(10) 0.8521(7) 0.6095(7) 0.032(2) Uani 1 1 d U . .
H62A H -0.3080 0.8565 0.6342 0.038 Uiso 1 1 calc R . .
B1 B 0.481(2) 0.4003(14) 0.8250(16) 0.084(5) Uani 1 1 d U . .
F1 F 0.4683(7) 0.3385(5) 0.8304(5) 0.064(3) Uani 1 1 d U . .
F2 F 0.5547(10) 0.4137(6) 0.8037(8) 0.122(5) Uani 1 1 d U . .
F3 F 0.3986(8) 0.4294(6) 0.7937(6) 0.099(4) Uani 1 1 d U . .
F4 F 0.5090(11) 0.4293(7) 0.8869(7) 0.127(5) Uani 1 1 d U . .
O1S O 0.3597(13) 0.5478(9) 0.8684(9) 0.143(8) Uani 1 1 d . . .
H1SB H 0.3702 0.5156 0.8480 0.215 Uiso 1 1 d R . .
H1SA H 0.4026 0.5517 0.9054 0.215 Uiso 1 1 d R . .
O2S O 0.494(2) 0.5573(18) 0.9818(16) 0.125(13) Uani 0.50 1 d P . .
H2SA H 0.4933 0.5608 1.0207 0.187 Uiso 0.50 1 d PR . .
H2SB H 0.5001 0.5972 0.9797 0.187 Uiso 0.50 1 d PR . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
P4 Au1 P2 151.87(14) . . ?
P4 Au1 S1 112.84(13) . . ?
P2 Au1 S1 91.66(12) . . ?
P4 Au1 S2 100.40(13) . . ?
P2 Au1 S2 100.19(12) . . ?
S1 Au1 S2 72.08(11) . . ?
P4 Au1 Au2 89.77(10) . . ?
P2 Au1 Au2 80.15(9) . . ?
S1 Au1 Au2 137.54(8) . . ?
S2 Au1 Au2 68.63(8) . . ?
P5 Au2 P3 171.97(13) . . ?
P5 Au2 Au1 92.06(10) . . ?
P3 Au2 Au1 95.60(9) . . ?
P1 S1 Au1 85.64(17) . . ?
P1 S2 Au1 84.27(17) . . ?
O1 P1 C6 104.2(6) . . ?
O1 P1 S1 111.9(4) . . ?
C6 P1 S1 109.8(5) . . ?
O1 P1 S2 106.0(4) . . ?
C6 P1 S2 109.0(5) . . ?
S1 P1 S2 115.3(2) . . ?
C20 P2 C14 103.2(7) . . ?
C20 P2 C13 105.5(6) . . ?
C14 P2 C13 104.2(6) . . ?
C20 P2 Au1 114.6(5) . . ?
C14 P2 Au1 114.7(5) . . ?
C13 P2 Au1 113.4(5) . . ?
C32 P3 C26 111.8(8) . . ?
C32 P3 C13 106.1(7) . . ?
C26 P3 C13 104.5(6) . . ?
C32 P3 Au2 108.2(6) . . ?
C26 P3 Au2 115.0(5) . . ?
C13 P3 Au2 110.8(4) . . ?
C38 P4 C45 100.9(7) . . ?
C38 P4 C39 106.7(7) . . ?
C45 P4 C39 103.7(8) . . ?
C38 P4 Au1 111.0(5) . . ?
C45 P4 Au1 119.6(6) . . ?
C39 P4 Au1 113.5(5) . . ?
C57 P5 C51 106.8(7) . . ?
C57 P5 C38 105.6(7) . . ?
C51 P5 C38 107.9(7) . . ?
C57 P5 Au2 112.9(5) . . ?
C51 P5 Au2 111.7(5) . . ?
C38 P5 Au2 111.6(5) . . ?
C1 O1 P1 120.2(11) . . ?
C9 O2 C12 117.4(13) . . ?
O1 C1 C2 111.7(18) . . ?
O1 C1 C5 106.6(16) . . ?
C2 C1 C5 105.3(17) . . ?
C3 C2 C1 105.1(18) . . ?
C2 C3 C4 109.2(19) . . ?
C3 C4 C5 104.7(18) . . ?
C1 C5 C4 104.0(17) . . ?
C11 C6 C7 116.4(14) . . ?
C11 C6 P1 122.7(11) . . ?
C7 C6 P1 120.9(12) . . ?
C8 C7 C6 121.6(15) . . ?
C7 C8 C9 120.4(15) . . ?
O2 C9 C10 114.2(13) . . ?
O2 C9 C8 125.7(14) . . ?
C10 C9 C8 120.1(14) . . ?
C9 C10 C11 118.3(14) . . ?
C6 C11 C10 123.2(14) . . ?
P3 C13 P2 111.4(6) . . ?
C19 C14 C15 119.9(13) . . ?
C19 C14 P2 116.9(11) . . ?
C15 C14 P2 123.2(11) . . ?
C14 C15 C16 120.0(14) . . ?
C15 C16 C17 119.3(15) . . ?
C16 C17 C18 120.6(14) . . ?
C19 C18 C17 118.1(15) . . ?
C14 C19 C18 122.0(14) . . ?
C25 C20 C21 117.8(14) . . ?
C25 C20 P2 123.0(12) . . ?
C21 C20 P2 119.2(11) . . ?
C22 C21 C20 121.6(15) . . ?
C21 C22 C23 117.3(15) . . ?
C24 C23 C22 120.1(15) . . ?
C23 C24 C25 120.8(15) . . ?
C20 C25 C24 122.3(15) . . ?
C31 C26 C27 117.7(15) . . ?
C31 C26 P3 122.2(12) . . ?
C27 C26 P3 120.0(12) . . ?
C28 C27 C26 121.2(15) . . ?
C29 C28 C27 121.1(16) . . ?
C28 C29 C30 120.4(17) . . ?
C31 C30 C29 117.1(15) . . ?
C26 C31 C30 122.4(15) . . ?
C33 C32 C37 119.6(16) . . ?
C33 C32 P3 121.2(13) . . ?
C37 C32 P3 118.8(13) . . ?
C32 C33 C34 117.0(16) . . ?
C35 C34 C33 121.5(17) . . ?
C34 C35 C36 120.8(17) . . ?
C35 C36 C37 119.5(17) . . ?
C36 C37 C32 121.2(17) . . ?
P4 C38 P5 118.0(9) . . ?
C40 C39 C44 118.5(15) . . ?
C40 C39 P4 118.6(13) . . ?
C44 C39 P4 122.9(12) . . ?
C39 C40 C41 119.7(16) . . ?
C42 C41 C40 120.0(16) . . ?
C43 C42 C41 120.4(16) . . ?
C42 C43 C44 119.9(17) . . ?
C43 C44 C39 121.5(15) . . ?
C50 C45 C46 119.7(16) . . ?
C50 C45 P4 120.5(13) . . ?
C46 C45 P4 119.7(12) . . ?
C47 C46 C45 119.9(16) . . ?
C48 C47 C46 119.3(17) . . ?
C49 C48 C47 121.3(17) . . ?
C48 C49 C50 121.6(17) . . ?
C49 C50 C45 118.3(17) . . ?
C52 C51 C56 118.6(14) . . ?
C52 C51 P5 119.5(12) . . ?
C56 C51 P5 121.8(12) . . ?
C53 C52 C51 119.5(16) . . ?
C54 C53 C52 121.3(17) . . ?
C53 C54 C55 119.7(16) . . ?
C56 C55 C54 119.8(16) . . ?
C55 C56 C51 121.0(16) . . ?
C58 C57 C62 118.1(14) . . ?
C58 C57 P5 118.6(12) . . ?
C62 C57 P5 123.3(11) . . ?
C57 C58 C59 119.7(15) . . ?
C60 C59 C58 122.3(15) . . ?
C59 C60 C61 118.0(15) . . ?
C62 C61 C60 119.6(15) . . ?
C61 C62 C57 122.1(14) . . ?
F2 B1 F3 114(3) . . ?
F2 B1 F1 113(2) . . ?
F3 B1 F1 112(2) . . ?
F2 B1 F4 102(2) . . ?
F3 B1 F4 104(2) . . ?
F1 B1 F4 110(2) . . ?
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 P4 2.326(4) . ?
Au1 P2 2.346(4) . ?
Au1 S1 2.841(4) . ?
Au1 S2 2.880(4) . ?
Au1 Au2 3.0428(8) . ?
Au2 P5 2.298(4) . ?
Au2 P3 2.306(4) . ?
S1 P1 1.983(5) . ?
S2 P1 2.001(5) . ?
P1 O1 1.607(10) . ?
P1 C6 1.804(15) . ?
P2 C20 1.828(16) . ?
P2 C14 1.828(14) . ?
P2 C13 1.840(13) . ?
P3 C32 1.807(18) . ?
P3 C26 1.813(16) . ?
P3 C13 1.816(13) . ?
P4 C38 1.818(15) . ?
P4 C45 1.821(17) . ?
P4 C39 1.824(16) . ?
P5 C57 1.813(15) . ?
P5 C51 1.814(15) . ?
P5 C38 1.823(15) . ?
O1 C1 1.45(2) . ?
O2 C9 1.374(18) . ?
O2 C12 1.434(19) . ?
C1 C2 1.47(3) . ?
C1 C5 1.51(3) . ?
C2 C3 1.46(3) . ?
C3 C4 1.50(3) . ?
C4 C5 1.51(3) . ?
C6 C11 1.37(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.40(2) . ?
C14 C19 1.371(19) . ?
C14 C15 1.376(19) . ?
C15 C16 1.391(19) . ?
C16 C17 1.40(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.377(19) . ?
C20 C25 1.36(2) . ?
C20 C21 1.400(19) . ?
C21 C22 1.38(2) . ?
C22 C23 1.44(2) . ?
C23 C24 1.337(19) . ?
C24 C25 1.36(2) . ?
C26 C31 1.36(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.37(2) . ?
C28 C29 1.30(2) . ?
C29 C30 1.45(2) . ?
C30 C31 1.38(2) . ?
C32 C33 1.38(2) . ?
C32 C37 1.40(2) . ?
C33 C34 1.45(2) . ?
C34 C35 1.34(2) . ?
C35 C36 1.36(2) . ?
C36 C37 1.38(2) . ?
C39 C40 1.35(2) . ?
C39 C44 1.39(2) . ?
C40 C41 1.42(2) . ?
C41 C42 1.36(2) . ?
C42 C43 1.34(2) . ?
C43 C44 1.38(2) . ?
C45 C50 1.40(2) . ?
C45 C46 1.41(2) . ?
C46 C47 1.39(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.36(2) . ?
C49 C50 1.38(2) . ?
C51 C52 1.39(2) . ?
C51 C56 1.41(2) . ?
C52 C53 1.38(2) . ?
C53 C54 1.36(2) . ?
C54 C55 1.40(2) . ?
C55 C56 1.35(2) . ?
C57 C58 1.359(19) . ?
C57 C62 1.39(2) . ?
C58 C59 1.39(2) . ?
C59 C60 1.34(2) . ?
C60 C61 1.42(2) . ?
C61 C62 1.34(2) . ?
B1 F2 1.31(3) . ?
B1 F3 1.31(3) . ?
B1 F1 1.33(3) . ?
B1 F4 1.42(3) . ?
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
P4 Au1 Au2 P5 4.93(14) . . . . ?
P2 Au1 Au2 P5 158.54(13) . . . . ?
S1 Au1 Au2 P5 -119.86(16) . . . . ?
S2 Au1 Au2 P5 -96.34(13) . . . . ?
P4 Au1 Au2 P3 -177.49(14) . . . . ?
P2 Au1 Au2 P3 -23.88(13) . . . . ?
S1 Au1 Au2 P3 57.72(16) . . . . ?
S2 Au1 Au2 P3 81.24(13) . . . . ?
P4 Au1 S1 P1 -104.08(19) . . . . ?
P2 Au1 S1 P1 90.09(18) . . . . ?
S2 Au1 S1 P1 -10.09(17) . . . . ?
Au2 Au1 S1 P1 12.9(2) . . . . ?
P4 Au1 S2 P1 120.84(18) . . . . ?
P2 Au1 S2 P1 -78.43(18) . . . . ?
S1 Au1 S2 P1 10.02(17) . . . . ?
Au2 Au1 S2 P1 -153.54(18) . . . . ?
Au1 S1 P1 O1 136.7(4) . . . . ?
Au1 S1 P1 C6 -108.1(5) . . . . ?
Au1 S1 P1 S2 15.4(3) . . . . ?
Au1 S2 P1 O1 -139.6(4) . . . . ?
Au1 S2 P1 C6 108.7(6) . . . . ?
Au1 S2 P1 S1 -15.2(2) . . . . ?
P4 Au1 P2 C20 -2.8(6) . . . . ?
S1 Au1 P2 C20 148.6(5) . . . . ?
S2 Au1 P2 C20 -139.3(5) . . . . ?
Au2 Au1 P2 C20 -73.3(5) . . . . ?
P4 Au1 P2 C14 -122.0(6) . . . . ?
S1 Au1 P2 C14 29.4(5) . . . . ?
S2 Au1 P2 C14 101.5(5) . . . . ?
Au2 Au1 P2 C14 167.5(5) . . . . ?
P4 Au1 P2 C13 118.4(5) . . . . ?
S1 Au1 P2 C13 -90.2(5) . . . . ?
S2 Au1 P2 C13 -18.1(5) . . . . ?
Au2 Au1 P2 C13 47.9(4) . . . . ?
P5 Au2 P3 C32 46.6(12) . . . . ?
Au1 Au2 P3 C32 -115.9(6) . . . . ?
P5 Au2 P3 C26 -79.2(11) . . . . ?
Au1 Au2 P3 C26 118.3(5) . . . . ?
P5 Au2 P3 C13 162.5(10) . . . . ?
Au1 Au2 P3 C13 0.1(5) . . . . ?
P2 Au1 P4 C38 -94.8(6) . . . . ?
S1 Au1 P4 C38 116.5(5) . . . . ?
S2 Au1 P4 C38 41.7(5) . . . . ?
Au2 Au1 P4 C38 -26.5(5) . . . . ?
P2 Au1 P4 C45 148.4(6) . . . . ?
S1 Au1 P4 C45 -0.3(6) . . . . ?
S2 Au1 P4 C45 -75.1(6) . . . . ?
Au2 Au1 P4 C45 -143.3(6) . . . . ?
P2 Au1 P4 C39 25.4(7) . . . . ?
S1 Au1 P4 C39 -123.3(6) . . . . ?
S2 Au1 P4 C39 161.9(6) . . . . ?
Au2 Au1 P4 C39 93.6(6) . . . . ?
P3 Au2 P5 C57 -26.5(12) . . . . ?
Au1 Au2 P5 C57 136.0(5) . . . . ?
P3 Au2 P5 C51 93.8(11) . . . . ?
Au1 Au2 P5 C51 -103.7(5) . . . . ?
P3 Au2 P5 C38 -145.3(10) . . . . ?
Au1 Au2 P5 C38 17.2(5) . . . . ?
C6 P1 O1 C1 -75.4(13) . . . . ?
S1 P1 O1 C1 43.2(12) . . . . ?
S2 P1 O1 C1 169.7(11) . . . . ?
P1 O1 C1 C2 99.6(17) . . . . ?
P1 O1 C1 C5 -145.8(13) . . . . ?
O1 C1 C2 C3 83(2) . . . . ?
C5 C1 C2 C3 -33(2) . . . . ?
C1 C2 C3 C4 19(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
O1 C1 C5 C4 -85.2(18) . . . . ?
C2 C1 C5 C4 34(2) . . . . ?
C3 C4 C5 C1 -21(2) . . . . ?
O1 P1 C6 C11 103.4(14) . . . . ?
S1 P1 C6 C11 -16.6(15) . . . . ?
S2 P1 C6 C11 -143.8(12) . . . . ?
O1 P1 C6 C7 -74.5(14) . . . . ?
S1 P1 C6 C7 165.5(12) . . . . ?
S2 P1 C6 C7 38.3(14) . . . . ?
C11 C6 C7 C8 2(2) . . . . ?
P1 C6 C7 C8 179.6(12) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C12 O2 C9 C10 178.2(16) . . . . ?
C12 O2 C9 C8 -1(2) . . . . ?
C7 C8 C9 O2 176.2(15) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
O2 C9 C10 C11 -176.9(14) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C7 C6 C11 C10 -2(2) . . . . ?
P1 C6 C11 C10 179.7(12) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C32 P3 C13 P2 150.1(8) . . . . ?
C26 P3 C13 P2 -91.5(8) . . . . ?
Au2 P3 C13 P2 32.9(8) . . . . ?
C20 P2 C13 P3 63.7(9) . . . . ?
C14 P2 C13 P3 172.0(7) . . . . ?
Au1 P2 C13 P3 -62.6(8) . . . . ?
C20 P2 C14 C19 -81.3(13) . . . . ?
C13 P2 C14 C19 168.6(12) . . . . ?
Au1 P2 C14 C19 44.0(13) . . . . ?
C20 P2 C14 C15 98.1(13) . . . . ?
C13 P2 C14 C15 -11.9(14) . . . . ?
Au1 P2 C14 C15 -136.5(11) . . . . ?
C19 C14 C15 C16 -3(2) . . . . ?
P2 C14 C15 C16 177.2(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 C14 C19 C18 4(2) . . . . ?
P2 C14 C19 C18 -176.7(12) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C14 P2 C20 C25 -54.7(13) . . . . ?
C13 P2 C20 C25 54.4(14) . . . . ?
Au1 P2 C20 C25 179.9(11) . . . . ?
C14 P2 C20 C21 124.1(11) . . . . ?
C13 P2 C20 C21 -126.9(11) . . . . ?
Au1 P2 C20 C21 -1.3(13) . . . . ?
C25 C20 C21 C22 3(2) . . . . ?
P2 C20 C21 C22 -175.6(11) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C21 C20 C25 C24 -2(2) . . . . ?
P2 C20 C25 C24 176.3(11) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
C32 P3 C26 C31 -133.0(13) . . . . ?
C13 P3 C26 C31 112.6(13) . . . . ?
Au2 P3 C26 C31 -9.1(15) . . . . ?
C32 P3 C26 C27 52.0(15) . . . . ?
C13 P3 C26 C27 -62.4(13) . . . . ?
Au2 P3 C26 C27 175.9(10) . . . . ?
C31 C26 C27 C28 2(2) . . . . ?
P3 C26 C27 C28 177.1(12) . . . . ?
C26 C27 C28 C29 -4(2) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C27 C26 C31 C30 1(2) . . . . ?
P3 C26 C31 C30 -174.2(12) . . . . ?
C29 C30 C31 C26 -1(2) . . . . ?
C26 P3 C32 C33 -79.6(15) . . . . ?
C13 P3 C32 C33 33.8(16) . . . . ?
Au2 P3 C32 C33 152.7(13) . . . . ?
C26 P3 C32 C37 92.7(15) . . . . ?
C13 P3 C32 C37 -153.9(13) . . . . ?
Au2 P3 C32 C37 -34.9(15) . . . . ?
C37 C32 C33 C34 6(2) . . . . ?
P3 C32 C33 C34 178.3(12) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C35 C36 C37 C32 -1(3) . . . . ?
C33 C32 C37 C36 -4(3) . . . . ?
P3 C32 C37 C36 -176.5(14) . . . . ?
C45 P4 C38 P5 176.9(8) . . . . ?
C39 P4 C38 P5 -75.1(10) . . . . ?
Au1 P4 C38 P5 49.0(9) . . . . ?
C57 P5 C38 P4 -166.8(8) . . . . ?
C51 P5 C38 P4 79.3(9) . . . . ?
Au2 P5 C38 P4 -43.8(9) . . . . ?
C38 P4 C39 C40 151.7(13) . . . . ?
C45 P4 C39 C40 -102.3(14) . . . . ?
Au1 P4 C39 C40 29.1(16) . . . . ?
C38 P4 C39 C44 -26.7(16) . . . . ?
C45 P4 C39 C44 79.3(15) . . . . ?
Au1 P4 C39 C44 -149.3(13) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
P4 C39 C40 C41 180.0(12) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C39 -1(3) . . . . ?
C40 C39 C44 C43 2(3) . . . . ?
P4 C39 C44 C43 -180.0(14) . . . . ?
C38 P4 C45 C50 48.5(14) . . . . ?
C39 P4 C45 C50 -61.8(15) . . . . ?
Au1 P4 C45 C50 170.5(11) . . . . ?
C38 P4 C45 C46 -136.2(13) . . . . ?
C39 P4 C45 C46 113.5(14) . . . . ?
Au1 P4 C45 C46 -14.2(15) . . . . ?
C50 C45 C46 C47 -3(2) . . . . ?
P4 C45 C46 C47 -178.1(12) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C48 C49 C50 C45 -1(2) . . . . ?
C46 C45 C50 C49 3(2) . . . . ?
P4 C45 C50 C49 177.9(12) . . . . ?
C57 P5 C51 C52 138.7(13) . . . . ?
C38 P5 C51 C52 -108.2(14) . . . . ?
Au2 P5 C51 C52 14.8(15) . . . . ?
C57 P5 C51 C56 -45.4(15) . . . . ?
C38 P5 C51 C56 67.7(14) . . . . ?
Au2 P5 C51 C56 -169.3(11) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
P5 C51 C52 C53 176.2(13) . . . . ?
C51 C52 C53 C54 3(3) . . . . ?
C52 C53 C54 C55 -4(3) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C51 2(3) . . . . ?
C52 C51 C56 C55 -3(2) . . . . ?
P5 C51 C56 C55 -178.7(13) . . . . ?
C51 P5 C57 C58 -91.7(13) . . . . ?
C38 P5 C57 C58 153.6(12) . . . . ?
Au2 P5 C57 C58 31.4(14) . . . . ?
C51 P5 C57 C62 89.7(14) . . . . ?
C38 P5 C57 C62 -25.0(15) . . . . ?
Au2 P5 C57 C62 -147.2(11) . . . . ?
C62 C57 C58 C59 1(2) . . . . ?
P5 C57 C58 C59 -177.8(11) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 -3(2) . . . . ?
C60 C61 C62 C57 2(2) . . . . ?
C58 C57 C62 C61 -2(2) . . . . ?
P5 C57 C62 C61 177.1(12) . . . . ?
