#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016212.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_7016212
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         'C144 H116 Au8 P8 S4, 4(F6 P), 6(C3 H6 O)'
_chemical_formula_sum            'C162 H152 Au8 F24 O6 P12 S4'
_chemical_formula_weight         4726.45
_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                85.5220(10)
_cell_angle_beta                 87.6520(10)
_cell_angle_gamma                60.9750(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7817(2)
_cell_length_b                   15.1252(2)
_cell_length_c                   20.7653(2)
_cell_measurement_reflns_used    80130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     4047.13(9)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_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    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85127
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    7.473
_exptl_absorpt_correction_T_max  0.5528
_exptl_absorpt_correction_T_min  0.2262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         23604
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0186P)²+11.2345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                19166
_reflns_number_total             23604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10437c.txt
_cod_data_source_block           4
_cod_database_code               7016212
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 0.525169(11) 0.101045(11) 0.039814(7) 0.01941(4) Uani 1 1 d . . .
Au2 Au 0.294595(12) 0.192448(12) 0.024393(7) 0.02088(4) Uani 1 1 d . . .
Au3 Au 0.497304(11) 0.099704(11) 0.415397(7) 0.01722(3) Uani 1 1 d . . .
Au4 Au 0.592641(11) 0.045419(11) 0.555179(7) 0.01784(4) Uani 1 1 d . . .
S1 S 0.42502(8) 0.14727(8) -0.05377(5) 0.02060(19) Uani 1 1 d . . .
S2 S 0.63707(7) -0.04556(7) 0.46238(4) 0.01914(19) Uani 1 1 d . . .
P1 P 0.18136(8) 0.21160(8) 0.10616(5) 0.0195(2) Uani 1 1 d . . .
P2 P 0.36105(8) 0.24516(8) 0.37464(5) 0.0192(2) Uani 1 1 d . . .
P3 P 0.54925(8) 0.14056(8) 0.64175(5) 0.0192(2) Uani 1 1 d . . .
P4 P 0.37442(8) -0.04743(8) 0.87074(5) 0.01815(19) Uani 1 1 d . . .
P5 P 0.77688(9) 0.42216(9) 0.84894(6) 0.0276(2) Uani 1 1 d . . .
P6 P 0.06910(10) 0.74460(10) 0.66514(7) 0.0363(3) Uani 1 1 d D . .
F1 F 0.7072(3) 0.5220(2) 0.88549(19) 0.0586(9) Uani 1 1 d . . .
F2 F 0.8468(2) 0.3221(2) 0.81196(16) 0.0462(8) Uani 1 1 d . . .
F3 F 0.7725(3) 0.3530(3) 0.90916(16) 0.0665(11) Uani 1 1 d . . .
F4 F 0.6746(2) 0.4294(2) 0.82001(17) 0.0517(8) Uani 1 1 d . . .
F5 F 0.7834(3) 0.4892(3) 0.78807(16) 0.0585(9) Uani 1 1 d . . .
F6 F 0.8789(2) 0.4160(2) 0.87680(16) 0.0516(8) Uani 1 1 d . . .
F7 F -0.0531(4) 0.8196(4) 0.6377(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F9 F 0.0375(4) 0.6577(4) 0.6788(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F8 F 0.0939(4) 0.7111(4) 0.5897(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F10 F 0.0314(4) 0.7863(4) 0.7326(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F11 F 0.0884(4) 0.8387(4) 0.6441(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F12 F 0.1808(3) 0.6750(4) 0.6839(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1
F7B F 0.0141(7) 0.8152(7) 0.6110(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2
F8B F 0.1099(7) 0.6416(6) 0.6317(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2
F9B F -0.0205(6) 0.7322(7) 0.6984(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2
F10B F 0.0518(7) 0.8328(7) 0.7131(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2
F11B F 0.1811(6) 0.7400(7) 0.6471(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2
F12B F 0.1477(7) 0.6641(7) 0.7305(4) 0.0467(4) Uani 0.347(2) 1 d P A 2
O1 O 0.6869(3) 0.2336(3) 0.02082(17) 0.0395(8) Uani 1 1 d . . .
O2 O 0.1754(3) 0.3271(4) 0.7455(3) 0.0884(19) Uani 1 1 d . . .
C1 C 0.4295(3) 0.2541(3) -0.09402(19) 0.0208(8) Uani 1 1 d . . .
C2 C 0.3636(3) 0.3047(3) -0.1459(2) 0.0295(9) Uani 1 1 d . . .
H2 H 0.3123 0.2877 -0.1569 0.035 Uiso 1 1 calc R . .
C3 C 0.3747(4) 0.3817(4) -0.1819(2) 0.0358(11) Uani 1 1 d . . .
H3 H 0.3293 0.4181 -0.2170 0.043 Uiso 1 1 calc R . .
C4 C 0.4492(4) 0.4047(4) -0.1672(2) 0.0370(11) Uani 1 1 d . . .
H4 H 0.4563 0.4561 -0.1925 0.044 Uiso 1 1 calc R . .
C5 C 0.5144(4) 0.3543(4) -0.1161(3) 0.0382(11) Uani 1 1 d . . .
H5 H 0.5664 0.3707 -0.1061 0.046 Uiso 1 1 calc R . .
C6 C 0.5042(4) 0.2793(4) -0.0791(2) 0.0302(10) Uani 1 1 d . . .
H6 H 0.5487 0.2450 -0.0433 0.036 Uiso 1 1 calc R . .
C7 C 0.0570(3) 0.3255(3) 0.0969(2) 0.0231(8) Uani 1 1 d . . .
C8 C 0.0197(3) 0.3628(3) 0.0345(2) 0.0267(9) Uani 1 1 d . . .
H8 H 0.0603 0.3305 -0.0018 0.032 Uiso 1 1 calc R . .
C9 C -0.0773(4) 0.4477(4) 0.0256(2) 0.0342(10) Uani 1 1 d . . .
H9 H -0.1034 0.4732 -0.0168 0.041 Uiso 1 1 calc R . .
C10 C -0.1353(4) 0.4944(4) 0.0782(3) 0.0454(13) Uani 1 1 d . . .
H10 H -0.2018 0.5519 0.0720 0.054 Uiso 1 1 calc R . .
C11 C -0.0979(4) 0.4586(5) 0.1395(3) 0.0561(17) Uani 1 1 d . . .
H11 H -0.1380 0.4922 0.1756 0.067 Uiso 1 1 calc R . .
C12 C -0.0014(4) 0.3736(4) 0.1491(2) 0.0421(13) Uani 1 1 d . . .
H12 H 0.0240 0.3487 0.1916 0.051 Uiso 1 1 calc R . .
C13 C 0.1570(3) 0.1043(3) 0.11466(19) 0.0221(8) Uani 1 1 d . . .
C14 C 0.2365(3) 0.0090(3) 0.0987(2) 0.0262(9) Uani 1 1 d . . .
H14 H 0.3023 0.0009 0.0856 0.031 Uiso 1 1 calc R . .
C15 C 0.2188(4) -0.0736(4) 0.1021(2) 0.0318(10) Uani 1 1 d . . .
H15 H 0.2729 -0.1384 0.0921 0.038 Uiso 1 1 calc R . .
C16 C 0.1232(4) -0.0613(4) 0.1200(2) 0.0324(10) Uani 1 1 d . . .
H16 H 0.1107 -0.1174 0.1210 0.039 Uiso 1 1 calc R . .
C17 C 0.0455(4) 0.0314(4) 0.1365(2) 0.0359(11) Uani 1 1 d . . .
H17 H -0.0200 0.0387 0.1494 0.043 Uiso 1 1 calc R . .
C18 C 0.0617(3) 0.1154(4) 0.1344(2) 0.0287(9) Uani 1 1 d . . .
H18 H 0.0080 0.1793 0.1464 0.034 Uiso 1 1 calc R . .
C19 C 0.2335(3) 0.2165(3) 0.18309(18) 0.0195(8) Uani 1 1 d . . .
C20 C 0.2829(4) 0.2751(3) 0.1840(2) 0.0263(9) Uani 1 1 d . B .
H20 H 0.2894 0.3092 0.1452 0.032 Uiso 1 1 calc R . .
C21 C 0.3225(4) 0.2839(3) 0.2411(2) 0.0267(9) Uani 1 1 d . . .
H21 H 0.3559 0.3241 0.2415 0.032 Uiso 1 1 calc R B .
C22 C 0.3132(3) 0.2339(3) 0.29770(18) 0.0183(7) Uani 1 1 d . B .
C23 C 0.2660(3) 0.1735(3) 0.2966(2) 0.0236(8) Uani 1 1 d . . .
H23 H 0.2616 0.1376 0.3352 0.028 Uiso 1 1 calc R B .
C24 C 0.2255(3) 0.1656(3) 0.23958(19) 0.0226(8) Uani 1 1 d . B .
H24 H 0.1923 0.1253 0.2393 0.027 Uiso 1 1 calc R . .
C25 C 0.2490(3) 0.2940(3) 0.4280(2) 0.0259(9) Uani 1 1 d . B .
C26 C 0.2667(4) 0.2953(4) 0.4938(2) 0.0320(10) Uani 1 1 d . . .
H26 H 0.3353 0.2686 0.5091 0.038 Uiso 1 1 calc R B .
C27 C 0.1844(4) 0.3354(5) 0.5359(3) 0.0520(16) Uani 1 1 d . B .
H27 H 0.1962 0.3381 0.5802 0.062 Uiso 1 1 calc R . .
C28 C 0.0850(5) 0.3717(6) 0.5142(3) 0.069(2) Uani 1 1 d . . .
H28 H 0.0288 0.3975 0.5438 0.083 Uiso 1 1 calc R B .
C29 C 0.0663(4) 0.3708(5) 0.4495(3) 0.0555(17) Uani 1 1 d . B .
H29 H -0.0025 0.3974 0.4346 0.067 Uiso 1 1 calc R . .
C30 C 0.1484(3) 0.3311(4) 0.4067(2) 0.0341(11) Uani 1 1 d . . .
H30 H 0.1359 0.3291 0.3625 0.041 Uiso 1 1 calc R B .
C31 C 0.3959(4) 0.3450(3) 0.36416(19) 0.0250(9) Uani 1 1 d . B .
C32 C 0.3210(5) 0.4442(4) 0.3472(3) 0.0440(13) Uani 1 1 d . . .
H32 H 0.2519 0.4594 0.3396 0.053 Uiso 1 1 calc R B .
C33 C 0.3474(6) 0.5208(4) 0.3413(3) 0.0575(18) Uani 1 1 d . B .
H33 H 0.2965 0.5884 0.3294 0.069 Uiso 1 1 calc R . .
C34 C 0.4477(6) 0.4988(5) 0.3529(2) 0.0531(17) Uani 1 1 d . . .
H34 H 0.4656 0.5514 0.3489 0.064 Uiso 1 1 calc R B .
C35 C 0.5218(5) 0.4012(4) 0.3701(2) 0.0434(13) Uani 1 1 d . B .
H35 H 0.5904 0.3868 0.3787 0.052 Uiso 1 1 calc R . .
C36 C 0.4966(4) 0.3235(4) 0.3749(2) 0.0321(10) Uani 1 1 d . . .
H36 H 0.5484 0.2557 0.3855 0.039 Uiso 1 1 calc R B .
C37A C 0.7513(4) -0.0335(7) 0.4421(4) 0.028(3) Uani 0.467(8) 1 d PG B 3
C38A C 0.7618(5) 0.0153(8) 0.3851(4) 0.028(3) Uani 0.467(8) 1 d PG B 3
H38A H 0.7055 0.0488 0.3558 0.033 Uiso 0.467(8) 1 calc PR B 3
C39A C 0.8546(6) 0.0149(7) 0.3708(3) 0.045(3) Uani 0.467(8) 1 d PG B 3
H39A H 0.8618 0.0483 0.3318 0.055 Uiso 0.467(8) 1 calc PR B 3
C40A C 0.9370(5) -0.0341(7) 0.4136(4) 0.050(4) Uani 0.467(8) 1 d PG B 3
H40A H 1.0004 -0.0343 0.4039 0.060 Uiso 0.467(8) 1 calc PR B 3
C41A C 0.9265(4) -0.0829(7) 0.4707(3) 0.047(3) Uani 0.467(8) 1 d PG B 3
H41A H 0.9828 -0.1164 0.5000 0.057 Uiso 0.467(8) 1 calc PR B 3
C42A C 0.8336(5) -0.0825(6) 0.4850(3) 0.030(2) Uani 0.467(8) 1 d PG B 3
H42A H 0.8265 -0.1158 0.5240 0.036 Uiso 0.467(8) 1 calc PR B 3
C37B C 0.7591(3) -0.0650(5) 0.4341(3) 0.018(2) Uani 0.533(8) 1 d PG B 4
C38B C 0.7714(4) -0.0135(5) 0.3790(3) 0.020(2) Uani 0.533(8) 1 d PG B 4
H38B H 0.7123 0.0383 0.3566 0.024 Uiso 0.533(8) 1 calc PR B 4
C39B C 0.8700(5) -0.0377(5) 0.3565(2) 0.027(2) Uani 0.533(8) 1 d PG B 4
H39B H 0.8784 -0.0024 0.3188 0.033 Uiso 0.533(8) 1 calc PR B 4
C40B C 0.9564(3) -0.1134(5) 0.3891(3) 0.030(2) Uani 0.533(8) 1 d PG B 4
H40B H 1.0238 -0.1299 0.3737 0.036 Uiso 0.533(8) 1 calc PR B 4
C41B C 0.9441(3) -0.1649(4) 0.4442(2) 0.028(2) Uani 0.533(8) 1 d PG B 4
H41B H 1.0032 -0.2166 0.4665 0.033 Uiso 0.533(8) 1 calc PR B 4
C42B C 0.8455(4) -0.1407(5) 0.4667(2) 0.0216(17) Uani 0.533(8) 1 d PG B 4
H42B H 0.8371 -0.1759 0.5044 0.026 Uiso 0.533(8) 1 calc PR B 4
C43 C 0.6589(3) 0.1433(3) 0.67480(19) 0.0212(8) Uani 1 1 d . B .
C44 C 0.7587(3) 0.0647(3) 0.6643(2) 0.0249(9) Uani 1 1 d . . .
H44 H 0.7690 0.0112 0.6386 0.030 Uiso 1 1 calc R B .
C45 C 0.8432(4) 0.0649(4) 0.6915(2) 0.0305(10) Uani 1 1 d . B .
H45 H 0.9111 0.0108 0.6852 0.037 Uiso 1 1 calc R . .
C46 C 0.8283(4) 0.1441(4) 0.7278(2) 0.0302(10) Uani 1 1 d . . .
H46 H 0.8860 0.1450 0.7455 0.036 Uiso 1 1 calc R B .
C47 C 0.7290(4) 0.2221(4) 0.7383(2) 0.0322(10) Uani 1 1 d . B .
H47 H 0.7190 0.2763 0.7631 0.039 Uiso 1 1 calc R . .
C48 C 0.6447(4) 0.2210(3) 0.7127(2) 0.0272(9) Uani 1 1 d . . .
H48 H 0.5768 0.2736 0.7210 0.033 Uiso 1 1 calc R B .
C49 C 0.4549(3) 0.2710(3) 0.6212(2) 0.0228(8) Uani 1 1 d . B .
C50 C 0.3688(4) 0.3266(3) 0.6597(2) 0.0308(10) Uani 1 1 d . . .
H50 H 0.3555 0.2949 0.6974 0.037 Uiso 1 1 calc R B .
C51 C 0.3026(4) 0.4285(4) 0.6429(2) 0.0393(12) Uani 1 1 d . B .
H51 H 0.2444 0.4667 0.6693 0.047 Uiso 1 1 calc R . .
C52 C 0.3219(4) 0.4741(4) 0.5876(2) 0.0380(11) Uani 1 1 d . . .
H52 H 0.2765 0.5438 0.5763 0.046 Uiso 1 1 calc R B .
C53 C 0.4060(4) 0.4202(3) 0.5485(2) 0.0316(10) Uani 1 1 d . B .
H53 H 0.4185 0.4522 0.5106 0.038 Uiso 1 1 calc R . .
C54 C 0.4724(3) 0.3179(3) 0.5653(2) 0.0251(9) Uani 1 1 d . . .
H54 H 0.5301 0.2800 0.5385 0.030 Uiso 1 1 calc R B .
C55 C 0.4966(3) 0.0942(3) 0.70814(18) 0.0185(7) Uani 1 1 d . B .
C56 C 0.5507(3) 0.0536(3) 0.76595(19) 0.0219(8) Uani 1 1 d . . .
H56 H 0.6132 0.0550 0.7722 0.026 Uiso 1 1 calc R B .
C57 C 0.5134(3) 0.0110(3) 0.81440(18) 0.0199(8) Uani 1 1 d . B .
H57 H 0.5510 -0.0169 0.8535 0.024 Uiso 1 1 calc R . .
C58 C 0.4218(3) 0.0089(3) 0.80631(18) 0.0192(8) Uani 1 1 d . . .
C59 C 0.3676(3) 0.0490(3) 0.74856(18) 0.0200(8) Uani 1 1 d . B .
H59 H 0.3051 0.0475 0.7425 0.024 Uiso 1 1 calc R . .
C60 C 0.4049(3) 0.0915(3) 0.69960(18) 0.0192(8) Uani 1 1 d . . .
H60 H 0.3677 0.1186 0.6603 0.023 Uiso 1 1 calc R B .
C61 C 0.3640(3) -0.1475(3) 0.83438(19) 0.0215(8) Uani 1 1 d . . .
C62 C 0.4464(4) -0.2452(3) 0.8396(2) 0.0311(10) Uani 1 1 d . B .
H62 H 0.5060 -0.2600 0.8636 0.037 Uiso 1 1 calc R . .
C63 C 0.4412(4) -0.3220(4) 0.8093(3) 0.0409(12) Uani 1 1 d . . .
H63 H 0.4980 -0.3889 0.8120 0.049 Uiso 1 1 calc R B .
C64 C 0.3534(4) -0.3008(4) 0.7753(2) 0.0394(12) Uani 1 1 d . B .
H64 H 0.3501 -0.3531 0.7547 0.047 Uiso 1 1 calc R . .
C65 C 0.2710(4) -0.2040(4) 0.7713(2) 0.0380(11) Uani 1 1 d . . .
H65 H 0.2106 -0.1899 0.7484 0.046 Uiso 1 1 calc R B .
C66 C 0.2755(4) -0.1264(3) 0.8006(2) 0.0281(9) Uani 1 1 d . B .
H66 H 0.2187 -0.0595 0.7975 0.034 Uiso 1 1 calc R . .
C67 C 0.2432(3) 0.0467(3) 0.88921(18) 0.0191(8) Uani 1 1 d . . .
C68 C 0.1884(3) 0.0150(3) 0.9328(2) 0.0232(8) Uani 1 1 d . B .
H68 H 0.2197 -0.0531 0.9505 0.028 Uiso 1 1 calc R . .
C69 C 0.0879(3) 0.0835(3) 0.9503(2) 0.0263(9) Uani 1 1 d . . .
H69 H 0.0504 0.0618 0.9796 0.032 Uiso 1 1 calc R B .
C70 C 0.0421(3) 0.1831(3) 0.9251(2) 0.0269(9) Uani 1 1 d . B .
H70 H -0.0266 0.2296 0.9371 0.032 Uiso 1 1 calc R . .
C71 C 0.0969(3) 0.2148(3) 0.8822(2) 0.0272(9) Uani 1 1 d . . .
H71 H 0.0655 0.2831 0.8649 0.033 Uiso 1 1 calc R B .
C72 C 0.1974(3) 0.1471(3) 0.86451(19) 0.0227(8) Uani 1 1 d . B .
H72 H 0.2349 0.1693 0.8356 0.027 Uiso 1 1 calc R . .
C73 C 0.0906(5) 0.3512(6) 0.7238(3) 0.068(2) Uani 1 1 d . . .
C74 C 0.0105(5) 0.4583(6) 0.7140(4) 0.089(3) Uani 1 1 d . . .
H74A H -0.0342 0.4784 0.7522 0.133 Uiso 1 1 calc R . .
H74B H -0.0311 0.4668 0.6761 0.133 Uiso 1 1 calc R . .
H74C H 0.0437 0.5008 0.7071 0.133 Uiso 1 1 calc R . .
C75 C 0.0618(6) 0.2737(7) 0.7065(4) 0.090(3) Uani 1 1 d . . .
H75A H 0.1131 0.2065 0.7243 0.136 Uiso 1 1 calc R . .
H75B H 0.0600 0.2734 0.6594 0.136 Uiso 1 1 calc R . .
H75C H -0.0066 0.2904 0.7245 0.136 Uiso 1 1 calc R . .
C76 C 0.7091(4) 0.2952(3) 0.0384(2) 0.0287(9) Uani 1 1 d . . .
C77 C 0.6325(5) 0.4057(4) 0.0391(3) 0.0593(18) Uani 1 1 d . . .
H77A H 0.6482 0.4432 0.0038 0.089 Uiso 1 1 calc R . .
H77B H 0.6365 0.4306 0.0805 0.089 Uiso 1 1 calc R . .
H77C H 0.5626 0.4157 0.0335 0.089 Uiso 1 1 calc R . .
C78 C 0.8160(4) 0.2638(5) 0.0603(3) 0.0494(14) Uani 1 1 d . . .
H78A H 0.8631 0.1948 0.0482 0.074 Uiso 1 1 calc R . .
H78B H 0.8162 0.2660 0.1074 0.074 Uiso 1 1 calc R . .
H78C H 0.8389 0.3102 0.0398 0.074 Uiso 1 1 calc R . .
C79 C 0.1811(10) 0.6782(12) 0.4582(8) 0.069(4) Uani 0.481(8) 1 d P C 5
H79A H 0.2167 0.6047 0.4684 0.104 Uiso 0.481(8) 1 calc PR C 5
H79B H 0.1622 0.6926 0.4124 0.104 Uiso 0.481(8) 1 calc PR C 5
H79C H 0.1185 0.7100 0.4848 0.104 Uiso 0.481(8) 1 calc PR C 5
C80 C 0.2522(5) 0.7201(5) 0.4722(3) 0.0489(10) Uani 0.481(8) 1 d PD C 5
O3 O 0.3467(6) 0.6443(6) 0.4893(4) 0.050(2) Uani 0.481(8) 1 d P C 5
C81 C 0.2310(4) 0.8189(5) 0.4956(3) 0.0489(10) Uani 0.481(8) 1 d PD C 5
H81A H 0.1930 0.8298 0.5366 0.073 Uiso 0.481(8) 1 calc PR C 5
H81B H 0.1895 0.8736 0.4635 0.073 Uiso 0.481(8) 1 calc PR C 5
H81C H 0.2966 0.8183 0.5020 0.073 Uiso 0.481(8) 1 calc PR C 5
C79B C 0.1326(6) 0.9111(7) 0.4968(4) 0.030(2) Uani 0.519(8) 1 d P C 6
H79D H 0.1424 0.9646 0.5137 0.045 Uiso 0.519(8) 1 calc PR C 6
H79E H 0.0841 0.8989 0.5247 0.045 Uiso 0.519(8) 1 calc PR C 6
H79F H 0.1047 0.9323 0.4530 0.045 Uiso 0.519(8) 1 calc PR C 6
C80B C 0.2310(4) 0.8189(5) 0.4956(3) 0.0489(10) Uani 0.519(8) 1 d PD C 6
O3B O 0.3125(5) 0.8191(5) 0.5203(3) 0.0388(19) Uani 0.519(8) 1 d P C 6
C81B C 0.2522(5) 0.7201(5) 0.4722(3) 0.0489(10) Uani 0.519(8) 1 d PD C 6
H81D H 0.3137 0.6943 0.4444 0.073 Uiso 0.519(8) 1 calc PR C 6
H81E H 0.1926 0.7294 0.4476 0.073 Uiso 0.519(8) 1 calc PR C 6
H81F H 0.2641 0.6715 0.5093 0.073 Uiso 0.519(8) 1 calc PR C 6
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'
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 S1 176.91(4) 2_656 . ?
P4 Au1 Au2 131.20(3) 2_656 . ?
S1 Au1 Au2 49.82(2) . . ?
P1 Au2 S1 171.35(4) . . ?
P1 Au2 Au1 125.02(3) . . ?
S1 Au2 Au1 49.94(2) . . ?
P2 Au3 S2 176.89(3) . . ?
P2 Au3 Au4 104.01(3) . 2_656 ?
S2 Au3 Au4 77.06(2) . 2_656 ?
P2 Au3 Au4 129.26(3) . . ?
S2 Au3 Au4 47.67(2) . . ?
Au4 Au3 Au4 89.577(5) 2_656 . ?
P3 Au4 S2 176.97(4) . . ?
P3 Au4 Au3 104.99(3) . 2_656 ?
S2 Au4 Au3 77.64(2) . 2_656 ?
P3 Au4 Au3 130.26(3) . . ?
S2 Au4 Au3 47.68(2) . . ?
Au3 Au4 Au3 90.422(5) 2_656 . ?
C1 S1 Au2 113.09(13) . . ?
C1 S1 Au1 107.69(13) . . ?
Au2 S1 Au1 80.24(3) . . ?
C37B S2 Au4 109.4(3) . . ?
C37A S2 Au4 96.4(3) . . ?
C37B S2 Au3 114.1(2) . . ?
C37A S2 Au3 106.1(3) . . ?
Au4 S2 Au3 84.66(3) . . ?
C7 P1 C13 107.38(19) . . ?
C7 P1 C19 106.35(18) . . ?
C13 P1 C19 106.71(18) . . ?
C7 P1 Au2 114.42(14) . . ?
C13 P1 Au2 110.58(14) . . ?
C19 P1 Au2 111.01(13) . . ?
C31 P2 C25 105.0(2) . . ?
C31 P2 C22 108.43(18) . . ?
C25 P2 C22 105.23(18) . . ?
C31 P2 Au3 109.96(15) . . ?
C25 P2 Au3 113.39(14) . . ?
C22 P2 Au3 114.30(13) . . ?
C43 P3 C49 106.25(19) . . ?
C43 P3 C55 105.50(18) . . ?
C49 P3 C55 107.52(18) . . ?
C43 P3 Au4 112.38(14) . . ?
C49 P3 Au4 111.72(14) . . ?
C55 P3 Au4 113.00(13) . . ?
C67 P4 C61 105.85(18) . . ?
C67 P4 C58 107.31(18) . . ?
C61 P4 C58 105.21(17) . . ?
C67 P4 Au1 111.07(13) . 2_656 ?
C61 P4 Au1 113.83(14) . 2_656 ?
C58 P4 Au1 113.04(13) . 2_656 ?
F3 P5 F5 178.7(2) . . ?
F3 P5 F1 91.3(2) . . ?
F5 P5 F1 89.9(2) . . ?
F3 P5 F2 88.91(19) . . ?
F5 P5 F2 89.8(2) . . ?
F1 P5 F2 179.8(2) . . ?
F3 P5 F6 90.5(2) . . ?
F5 P5 F6 89.16(19) . . ?
F1 P5 F6 90.43(18) . . ?
F2 P5 F6 89.63(17) . . ?
F3 P5 F4 90.4(2) . . ?
F5 P5 F4 89.93(19) . . ?
F1 P5 F4 89.57(18) . . ?
F2 P5 F4 90.37(17) . . ?
F6 P5 F4 179.1(2) . . ?
F7B P6 F12 136.7(4) . . ?
F7B P6 F10 114.8(4) . . ?
F12 P6 F10 96.3(3) . . ?
F7B P6 F9B 100.2(5) . . ?
F12 P6 F9B 121.6(4) . . ?
F10 P6 F9B 61.3(4) . . ?
F7B P6 F8B 99.3(5) . . ?
F12 P6 F8B 70.9(4) . . ?
F10 P6 F8B 138.7(4) . . ?
F9B P6 F8B 91.4(5) . . ?
F7B P6 F9 113.2(4) . . ?
F12 P6 F9 93.4(3) . . ?
F10 P6 F9 92.8(3) . . ?
F8B P6 F9 50.8(4) . . ?
F7B P6 F11 58.9(4) . . ?
F12 P6 F11 93.5(3) . . ?
F10 P6 F11 90.3(3) . . ?
F9B P6 F11 135.2(4) . . ?
F8B P6 F11 128.5(4) . . ?
F9 P6 F11 172.1(3) . . ?
F7B P6 F10B 94.8(5) . . ?
F12 P6 F10B 95.0(4) . . ?
F9B P6 F10B 91.4(5) . . ?
F8B P6 F10B 164.9(5) . . ?
F9 P6 F10B 127.2(4) . . ?
F11 P6 F10B 55.9(4) . . ?
F7B P6 F11B 94.9(5) . . ?
F10 P6 F11B 110.3(4) . . ?
F9B P6 F11B 164.8(5) . . ?
F8B P6 F11B 88.0(5) . . ?
F9 P6 F11B 132.0(4) . . ?
F11 P6 F11B 53.0(4) . . ?
F10B P6 F11B 85.4(5) . . ?
F7B P6 F8 58.4(4) . . ?
F12 P6 F8 91.2(3) . . ?
F10 P6 F8 172.4(3) . . ?
F9B P6 F8 115.1(4) . . ?
F8B P6 F8 45.2(4) . . ?
F9 P6 F8 87.5(2) . . ?
F11 P6 F8 88.5(2) . . ?
F10B P6 F8 144.1(4) . . ?
F11B P6 F8 74.7(3) . . ?
F12 P6 F7 175.2(3) . . ?
F10 P6 F7 88.4(2) . . ?
F9B P6 F7 61.1(4) . . ?
F8B P6 F7 105.6(4) . . ?
F9 P6 F7 86.6(2) . . ?
F11 P6 F7 86.2(2) . . ?
F10B P6 F7 88.8(4) . . ?
F11B P6 F7 133.5(4) . . ?
F8 P6 F7 84.0(2) . . ?
F7B P6 F12B 172.8(5) . . ?
F10 P6 F12B 65.6(3) . . ?
F9B P6 F12B 86.3(4) . . ?
F8B P6 F12B 83.4(4) . . ?
F9 P6 F12B 73.7(3) . . ?
F11 P6 F12B 114.2(3) . . ?
F10B P6 F12B 81.9(4) . . ?
F11B P6 F12B 78.5(4) . . ?
F8 P6 F12B 121.6(3) . . ?
F7 P6 F12B 145.9(3) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 S1 121.3(3) . . ?
C2 C1 S1 118.3(3) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 P1 122.1(3) . . ?
C8 C7 P1 118.1(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.9(5) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 119.8(4) . . ?
C18 C13 P1 121.6(3) . . ?
C14 C13 P1 118.6(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.1(4) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C24 C19 C20 119.6(4) . . ?
C24 C19 P1 122.9(3) . . ?
C20 C19 P1 117.5(3) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 P2 121.6(3) . . ?
C23 C22 P2 118.5(3) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C30 C25 C26 119.3(4) . . ?
C30 C25 P2 123.4(3) . . ?
C26 C25 P2 117.3(3) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 119.6(4) . . ?
C36 C31 P2 120.1(3) . . ?
C32 C31 P2 120.3(4) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.9(5) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A S2 123.4(4) . . ?
C42A C37A S2 116.5(4) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B S2 122.8(3) . . ?
C42B C37B S2 117.0(3) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C48 C43 C44 119.6(4) . . ?
C48 C43 P3 120.7(3) . . ?
C44 C43 P3 119.7(3) . . ?
C45 C44 C43 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 119.4(4) . . ?
C54 C49 P3 117.5(3) . . ?
C50 C49 P3 123.1(3) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.1(4) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C49 C54 C53 120.6(4) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C60 119.3(3) . . ?
C56 C55 P3 120.9(3) . . ?
C60 C55 P3 119.6(3) . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 119.3(4) . . ?
C57 C58 P4 119.9(3) . . ?
C59 C58 P4 120.8(3) . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C62 C61 C66 120.2(4) . . ?
C62 C61 P4 119.0(3) . . ?
C66 C61 P4 120.8(3) . . ?
C61 C62 C63 119.5(5) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.6(4) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C72 C67 C68 119.7(4) . . ?
C72 C67 P4 123.7(3) . . ?
C68 C67 P4 116.5(3) . . ?
C69 C68 C67 119.8(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 119.8(4) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C67 119.9(4) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
O2 C73 C74 121.6(9) . . ?
O2 C73 C75 121.8(7) . . ?
C74 C73 C75 116.6(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1 C76 C78 121.0(5) . . ?
O1 C76 C77 122.6(5) . . ?
C78 C76 C77 116.4(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O3 C80 C81 112.6(6) . . ?
O3 C80 C79 110.5(8) . . ?
C81 C80 C79 131.8(7) . . ?
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 2.2656(10) 2_656 ?
Au1 S1 2.3400(10) . yes
Au1 Au2 3.0130(2) . yes
Au2 P1 2.2676(10) . yes
Au2 S1 2.3358(10) . yes
Au3 P2 2.2720(10) . yes
Au3 S2 2.3395(10) . yes
Au3 Au4 3.0847(2) 2_656 yes
Au3 Au4 3.1505(2) . yes
Au4 P3 2.2645(10) . yes
Au4 S2 2.3392(9) . yes
Au4 Au3 3.0846(2) 2_656 yes
S1 C1 1.789(4) . ?
S2 C37B 1.764(4) . ?
S2 C37A 1.814(5) . ?
P1 C7 1.813(4) . ?
P1 C13 1.820(4) . ?
P1 C19 1.824(4) . ?
P2 C31 1.814(4) . ?
P2 C25 1.819(4) . ?
P2 C22 1.825(4) . ?
P3 C43 1.805(4) . ?
P3 C49 1.808(4) . ?
P3 C55 1.814(4) . ?
P4 C67 1.811(4) . ?
P4 C61 1.816(4) . ?
P4 C58 1.825(4) . ?
P4 Au1 2.2656(10) 2_656 ?
P5 F3 1.587(3) . ?
P5 F5 1.587(3) . ?
P5 F1 1.589(3) . ?
P5 F2 1.596(3) . ?
P5 F6 1.596(3) . ?
P5 F4 1.600(3) . ?
P6 F7B 1.452(8) . ?
P6 F12 1.513(5) . ?
P6 F10 1.549(5) . ?
P6 F9B 1.553(8) . ?
P6 F8B 1.580(8) . ?
P6 F9 1.598(5) . ?
P6 F11 1.608(5) . ?
P6 F10B 1.640(8) . ?
P6 F11B 1.651(8) . ?
P6 F8 1.656(5) . ?
P6 F7 1.693(5) . ?
P6 F12B 1.782(9) . ?
O1 C76 1.213(6) . ?
O2 C73 1.218(8) . ?
C1 C6 1.384(6) . ?
C1 C2 1.390(6) . ?
C2 C3 1.407(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.374(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.392(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(6) . ?
C13 C14 1.401(6) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.385(5) . ?
C19 C20 1.396(6) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(6) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.384(6) . ?
C31 C32 1.392(7) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43 C48 1.393(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.393(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.393(6) . ?
C49 C50 1.397(6) . ?
C50 C51 1.390(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 C60 1.395(5) . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(5) . ?
C59 C60 1.394(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.385(6) . ?
C61 C66 1.393(6) . ?
C62 C63 1.399(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.392(6) . ?
C67 C68 1.398(5) . ?
C68 C69 1.390(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.474(10) . ?
C73 C75 1.500(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.493(7) . ?
C76 C77 1.497(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.513(16) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 O3 1.347(9) . ?
C80 C81 1.487(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
