#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123496.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_4123496
loop_
_publ_author_name
'Yao, Liao-Yuan'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Photoinduced isomerization-driven structural transformation between
 decanuclear and octadecanuclear gold(i) sulfido clusters.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3506
_journal_page_last               3509
_journal_paper_doi               10.1021/jacs.5b01676
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C156 H132 Au18 P12 S8, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C158 H136 Au18 Cl4 F12 P14 S8'
_chemical_formula_weight         6639.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9628(7)
_cell_length_b                   32.7442(5)
_cell_length_c                   20.4118(4)
_cell_measurement_temperature    173(2)
_cell_volume                     20724.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40097
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         69.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    25.931
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12080
_refine_diff_density_max         5.045
_refine_diff_density_min         -7.113
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         19103
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0830
_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)+(0.1739P)²+200.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                15357
_reflns_number_total             19103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01676_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4123496.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4123496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Au8 Au 0.200588(9) 0.301446(8) 0.448655(14) 0.01571(5) Uani 1 1 d .
Au7 Au 0.287565(10) 0.286899(9) 0.441623(14) 0.01661(7) Uani 1 1 d .
Au3 Au 0.237384(10) 0.389229(9) 0.433937(15) 0.01932(7) Uani 1 1 d .
Au1 Au 0.231833(10) 0.319219(10) 0.293851(15) 0.02231(8) Uani 1 1 d .
Au2 Au 0.387050(11) 0.299394(10) 0.519412(17) 0.02509(8) Uani 1 1 d .
Au4 Au 0.103789(10) 0.274053(9) 0.393306(15) 0.01943(7) Uani 1 1 d .
Au6 Au 0.155458(11) 0.263567(9) 0.268513(15) 0.02316(8) Uani 1 1 d .
Au5 Au 0.313624(11) 0.375062(9) 0.559791(15) 0.02297(8) Uani 1 1 d .
P5 P 0.32186(7) 0.39952(6) 0.66704(10) 0.0233(5) Uani 1 1 d .
S3 S 0.22371(6) 0.28357(5) 0.56635(8) 0.0161(4) Uani 1 1 d U
P6 P 0.13960(8) 0.20933(6) 0.19531(11) 0.0298(6) Uani 1 1 d .
S2 S 0.30291(6) 0.35744(5) 0.44392(8) 0.0177(4) Uani 1 1 d .
S4 S 0.12564(6) 0.20833(5) 0.37544(9) 0.0194(4) Uani 1 1 d .
P4 P 0.07689(6) 0.33428(5) 0.41491(10) 0.0209(5) Uani 1 1 d .
P3 P 0.17844(6) 0.42601(5) 0.42763(9) 0.0182(4) Uani 1 1 d .
P1 P 0.28506(7) 0.31324(7) 0.24726(10) 0.0292(5) Uani 1 1 d U
P2 P 0.40754(7) 0.30901(8) 0.42583(12) 0.0337(6) Uani 1 1 d .
C35 C 0.1871(2) 0.4667(2) 0.4921(4) 0.0195(17) Uani 1 1 d .
C41 C 0.1506(3) 0.4511(2) 0.3440(4) 0.027(2) Uani 1 1 d .
C36 C 0.2287(3) 0.4815(3) 0.5251(5) 0.039(3) Uani 1 1 d .
H36 H 0.2522 0.4708 0.5134 0.046 Uiso 1 1 calc R
C11 C 0.3366(3) 0.3276(3) 0.3101(4) 0.032(2) Uani 1 1 d .
H11 H 0.3442 0.3557 0.3161 0.039 Uiso 1 1 calc R
C48 C 0.1061(2) 0.3766(2) 0.3966(4) 0.0148(3) Uani 1 1 d U
H48 H 0.0973 0.3870 0.3505 0.018 Uiso 1 1 calc R
C47 C 0.1400(2) 0.3941(2) 0.4455(4) 0.0151(4) Uani 1 1 d U
H47 H 0.1435 0.3890 0.4930 0.018 Uiso 1 1 calc R
C12 C 0.3647(3) 0.2995(3) 0.3489(4) 0.035(2) Uani 1 1 d .
H12 H 0.3607 0.2720 0.3329 0.042 Uiso 1 1 calc R
C8 C 0.2760(3) 0.2284(3) 0.2503(4) 0.032(2) Uani 1 1 d .
H8 H 0.2612 0.2335 0.2821 0.038 Uiso 1 1 calc R
C58 C 0.1660(2) 0.1657(2) 0.2411(4) 0.0199(7) Uani 1 1 d U
H58 H 0.1959 0.1628 0.2490 0.024 Uiso 1 1 calc R
C40 C 0.1518(3) 0.4819(3) 0.5101(4) 0.033(2) Uani 1 1 d .
H40 H 0.1234 0.4718 0.4878 0.040 Uiso 1 1 calc R
C7 C 0.2915(3) 0.2612(3) 0.2219(4) 0.0248(15) Uani 1 1 d U
C23 C 0.3509(3) 0.4480(2) 0.6904(4) 0.030(2) Uani 1 1 d .
C46 C 0.1116(4) 0.4705(3) 0.3308(5) 0.042(3) Uani 1 1 d .
H46 H 0.0981 0.4706 0.3651 0.050 Uiso 1 1 calc R
C22 C 0.3532(2) 0.3634(2) 0.7348(4) 0.0199(7) Uani 1 1 d U
H22 H 0.3838 0.3657 0.7528 0.024 Uiso 1 1 calc R
C49 C 0.0842(4) 0.1937(3) 0.1584(5) 0.042(3) Uani 1 1 d .
C39 C 0.1596(4) 0.5116(3) 0.5604(5) 0.048(3) Uani 1 1 d .
H39 H 0.1371 0.5213 0.5756 0.057 Uiso 1 1 calc R
C1 C 0.2802(4) 0.3441(4) 0.1709(6) 0.0604(8) Uani 1 1 d U
C28 C 0.3483(3) 0.4749(3) 0.6385(5) 0.041(3) Uani 1 1 d .
H28 H 0.3340 0.4676 0.5912 0.049 Uiso 1 1 calc R
C24 C 0.3722(3) 0.4580(4) 0.7578(5) 0.046(3) Uani 1 1 d U
H24 H 0.3742 0.4386 0.7933 0.055 Uiso 1 1 calc R
C6 C 0.3180(5) 0.3604(4) 0.1612(7) 0.06503(10) Uani 1 1 d U
H6 H 0.3465 0.3570 0.1932 0.078 Uiso 1 1 calc R
C45 C 0.0918(4) 0.4902(3) 0.2664(5) 0.042(3) Uani 1 1 d .
H45 H 0.0641 0.5022 0.2553 0.050 Uiso 1 1 calc R
C42 C 0.1690(4) 0.4501(5) 0.2940(5) 0.064(4) Uani 1 1 d .
H42 H 0.1939 0.4338 0.3001 0.077 Uiso 1 1 calc R
C2 C 0.2380(5) 0.3493(4) 0.1204(6) 0.067(4) Uani 1 1 d .
H2 H 0.2133 0.3375 0.1268 0.080 Uiso 1 1 calc R
C9 C 0.3155(4) 0.2526(4) 0.1781(6) 0.062(3) Uani 1 1 d .
H9 H 0.3259 0.2744 0.1575 0.075 Uiso 1 1 calc R
C37 C 0.2357(3) 0.5114(3) 0.5745(5) 0.040(2) Uani 1 1 d U
H37 H 0.2641 0.5209 0.5984 0.048 Uiso 1 1 calc R
C50 C 0.0524(4) 0.2048(4) 0.1875(6) 0.050(2) Uani 1 1 d U
H50 H 0.0610 0.2224 0.2268 0.060 Uiso 1 1 calc R
C51 C 0.0108(5) 0.1922(5) 0.1639(7) 0.06503(10) Uani 1 1 d U
H51 H -0.0092 0.2026 0.1841 0.078 Uiso 1 1 calc R
C38 C 0.2021(4) 0.5274(3) 0.5891(6) 0.046(3) Uani 1 1 d .
H38 H 0.2071 0.5502 0.6197 0.056 Uiso 1 1 calc R
C21 C 0.4793(4) 0.2577(4) 0.4778(7) 0.06503(10) Uani 1 1 d .
H21 H 0.4776 0.2633 0.5224 0.078 Uiso 1 1 calc R
C44 C 0.1143(4) 0.4914(4) 0.2191(6) 0.067(4) Uani 1 1 d .
H44 H 0.1024 0.5057 0.1763 0.080 Uiso 1 1 calc R
C25 C 0.3911(4) 0.4961(4) 0.7759(7) 0.06503(10) Uani 1 1 d U
H25 H 0.4053 0.5031 0.8233 0.078 Uiso 1 1 calc R
C5 C 0.3079(5) 0.3822(5) 0.0985(7) 0.06503(10) Uani 1 1 d .
H5 H 0.3320 0.3943 0.0904 0.078 Uiso 1 1 calc R
C18 C 0.4496(4) 0.2737(4) 0.4199(7) 0.061(3) Uani 1 1 d .
C27 C 0.3670(4) 0.5138(4) 0.6554(7) 0.061(4) Uani 1 1 d .
H27 H 0.3641 0.5327 0.6187 0.074 Uiso 1 1 calc R
C43 C 0.1517(5) 0.4730(5) 0.2337(7) 0.066(3) Uani 1 1 d U
H43 H 0.1672 0.4753 0.2022 0.079 Uiso 1 1 calc R
C53 C 0.0689(5) 0.1665(3) 0.1046(8) 0.087(5) Uani 1 1 d .
H53 H 0.0882 0.1567 0.0826 0.105 Uiso 1 1 calc R
C19 C 0.4533(4) 0.2662(5) 0.3538(6) 0.064(3) Uani 1 1 d U
H19 H 0.4332 0.2779 0.3131 0.076 Uiso 1 1 calc R
C29 C 0.27041(15) 0.40712(15) 0.6798(2) 0.034(2) Uani 1 1 d GU
C30 C 0.26957(19) 0.4293(2) 0.7374(3) 0.06503(10) Uani 1 1 d GU
H30 H 0.2955 0.4403 0.7690 0.078 Uiso 1 1 calc R
C31 C 0.2308(2) 0.4353(3) 0.7488(4) 0.06503(10) Uani 1 1 d GU
H31 H 0.2302 0.4505 0.7882 0.078 Uiso 1 1 calc R
C32 C 0.19281(19) 0.4193(3) 0.7026(4) 0.061(4) Uani 1 1 d G
H32 H 0.1663 0.4234 0.7104 0.073 Uiso 1 1 calc R
C33 C 0.19363(15) 0.3971(2) 0.6450(4) 0.040(2) Uani 1 1 d G
H33 H 0.1677 0.3861 0.6134 0.048 Uiso 1 1 calc R
C34 C 0.23243(16) 0.3910(2) 0.6336(3) 0.039(2) Uani 1 1 d GU
H34 H 0.2330 0.3759 0.5942 0.047 Uiso 1 1 calc R
C26 C 0.3887(5) 0.5253(4) 0.7205(9) 0.077(5) Uani 1 1 d .
H26 H 0.4020 0.5513 0.7305 0.092 Uiso 1 1 calc R
C20 C 0.4843(5) 0.2431(4) 0.3492(7) 0.06503(10) Uani 1 1 d U
H20 H 0.4872 0.2381 0.3051 0.078 Uiso 1 1 calc R
C52 C 0.0288(4) 0.1533(5) 0.0818(7) 0.06503(10) Uani 1 1 d U
H52 H 0.0205 0.1351 0.0433 0.078 Uiso 1 1 calc R
C4 C 0.2730(4) 0.3884(5) 0.0521(7) 0.06503(10) Uani 1 1 d U
H4 H 0.2712 0.4034 0.0113 0.078 Uiso 1 1 calc R
C10 C 0.3238(5) 0.2141(4) 0.1650(7) 0.066(3) Uani 1 1 d U
H10 H 0.3424 0.2085 0.1393 0.079 Uiso 1 1 calc R
C3 C 0.2348(5) 0.3719(5) 0.0626(7) 0.06503(10) Uani 1 1 d .
H3 H 0.2073 0.3768 0.0288 0.078 Uiso 1 1 calc R
Cl1 Cl 0.2811(2) 0.48903(15) 0.3901(3) 0.132(2) Uani 1 1 d D
Cl2 Cl 0.2871(2) 0.4395(2) 0.2751(3) 0.126(2) Uani 1 1 d D
C70 C 0.0813(2) 0.3405(2) 0.5067(4) 0.0214(16) Uani 1 1 d U
P7 P 0.10129(14) 0.05925(13) 0.0190(2) 0.167(3) Uani 1 1 d DU
C67 C 0.0204(2) 0.3442(2) 0.3644(4) 0.0186(18) Uani 1 1 d .
C68 C -0.0076(3) 0.3120(3) 0.3448(5) 0.035(3) Uani 1 1 d .
H68 H 0.0026 0.2848 0.3559 0.042 Uiso 1 1 calc R
C74 C 0.1086(4) 0.3141(3) 0.5561(5) 0.042(3) Uani 1 1 d .
H74 H 0.1239 0.2929 0.5427 0.051 Uiso 1 1 calc R
C69 C 0.0064(3) 0.3837(3) 0.3487(6) 0.041(3) Uani 1 1 d .
H69 H 0.0255 0.4062 0.3625 0.049 Uiso 1 1 calc R
C73 C 0.0935(3) 0.3524(4) 0.6463(5) 0.049(3) Uani 1 1 d U
H73 H 0.0985 0.3571 0.6943 0.059 Uiso 1 1 calc R
C78 C -0.0678(4) 0.3589(4) 0.2939(5) 0.050(3) Uani 1 1 d .
H78 H -0.0980 0.3635 0.2738 0.060 Uiso 1 1 calc R
C79 C -0.0507(3) 0.3190(3) 0.3087(5) 0.0336(17) Uani 1 1 d U
H79 H -0.0695 0.2963 0.2934 0.040 Uiso 1 1 calc R
C72 C 0.0673(5) 0.3775(5) 0.5972(7) 0.06503(10) Uani 1 1 d U
H72 H 0.0527 0.3988 0.6117 0.078 Uiso 1 1 calc R
C81 C -0.0405(3) 0.3891(3) 0.3089(5) 0.044(3) Uani 1 1 d .
H81 H -0.0509 0.4158 0.2938 0.052 Uiso 1 1 calc R
C71 C 0.0612(4) 0.3739(4) 0.5294(6) 0.055(3) Uani 1 1 d U
H71 H 0.0438 0.3930 0.4968 0.066 Uiso 1 1 calc R
C63 C 0.2819(3) 0.1890(3) 0.2329(4) 0.040(3) Uani 1 1 d .
H63 H 0.2700 0.1672 0.2512 0.048 Uiso 1 1 calc R
C62 C 0.3040(4) 0.1806(4) 0.1908(6) 0.057(3) Uani 1 1 d .
H62 H 0.3069 0.1533 0.1776 0.069 Uiso 1 1 calc R
C66 C -0.0022(4) 0.1645(5) 0.1107(9) 0.074(3) Uani 1 1 d U
H66 H -0.0306 0.1535 0.0945 0.088 Uiso 1 1 calc R
C60 C 0.5116(5) 0.2336(5) 0.4714(7) 0.06503(10) Uani 1 1 d U
H60 H 0.5326 0.2227 0.5118 0.078 Uiso 1 1 calc R
C82 C 0.3150(5) 0.4582(4) 0.3600(4) 0.109(2) Uani 1 1 d DU
H82A H 0.3257 0.4349 0.3922 0.131 Uiso 1 1 calc R
H82B H 0.3403 0.4744 0.3594 0.131 Uiso 1 1 calc R
C59 C 0.5134(5) 0.2257(5) 0.4095(7) 0.06503(10) Uani 1 1 d U
H59 H 0.5349 0.2076 0.4054 0.078 Uiso 1 1 calc R
C54 C 0.1544(2) 0.25401(19) 0.0931(3) 0.072(3) Uani 1 1 d GU
H54 H 0.1399 0.2752 0.1081 0.087 Uiso 1 1 calc R
C55 C 0.1583(2) 0.2155(2) 0.1232(4) 0.051(2) Uani 1 1 d GU
C56 C 0.1796(3) 0.1845(2) 0.1013(5) 0.06503(10) Uani 1 1 d GU
H56 H 0.1822 0.1582 0.1218 0.078 Uiso 1 1 calc R
C57 C 0.1969(3) 0.1921(3) 0.0492(5) 0.06503(10) Uani 1 1 d GU
H57 H 0.2114 0.1709 0.0342 0.078 Uiso 1 1 calc R
C65 C 0.1931(3) 0.2306(3) 0.0191(5) 0.06503(10) Uani 1 1 d GU
H65 H 0.2049 0.2358 -0.0165 0.078 Uiso 1 1 calc R
C64 C 0.1718(3) 0.2616(2) 0.0411(4) 0.06503(10) Uani 1 1 d GU
H64 H 0.1692 0.2879 0.0205 0.078 Uiso 1 1 calc R
F6 F 0.13731(16) 0.0693(2) -0.0108(3) 0.281(7) Uani 1 1 d DU
F3 F 0.0810(2) 0.10194(17) -0.0052(4) 0.51(3) Uani 1 1 d D
C87 C 0.1126(4) 0.3199(4) 0.6250(5) 0.045(3) Uani 1 1 d U
H87 H 0.1291 0.3009 0.6589 0.054 Uiso 1 1 calc R
F5 F 0.06473(16) 0.0496(2) 0.0475(4) 0.146(5) Uani 1 1 d D
F4 F 0.0731(2) 0.0409(2) -0.0511(4) 0.246(10) Uani 1 1 d D
F2 F 0.1288(2) 0.0779(2) 0.0897(3) 0.345(12) Uani 1 1 d DU
F1 F 0.1216(2) 0.01713(17) 0.0429(4) 0.44(2) Uani 1 1 d D
S1 S 0.17304(6) 0.32417(5) 0.33196(8) 0.0169(4) Uani 1 1 d .
Au9 Au 0.201105(10) 0.214590(8) 0.408402(14) 0.01571(5) Uani 1 1 d .
C13 C 0.4254(2) 0.3603(2) 0.4190(3) 0.044(2) Uani 1 1 d DU
C14 C 0.4154(3) 0.39075(18) 0.4595(5) 0.060(3) Uani 1 1 d DU
H14 H 0.3989 0.3837 0.4880 0.072 Uiso 1 1 calc R
C15 C 0.4515(2) 0.3688(2) 0.3784(5) 0.06503(10) Uani 1 1 d DU
H15 H 0.4574 0.3484 0.3499 0.078 Uiso 1 1 calc R
C16 C 0.4291(2) 0.4316(2) 0.4589(5) 0.072(3) Uani 1 1 d DU
H16 H 0.4204 0.4527 0.4831 0.087 Uiso 1 1 calc R
C17 C 0.4568(2) 0.4392(3) 0.4201(4) 0.0690(13) Uani 1 1 d DU
H17 H 0.4677 0.4660 0.4202 0.083 Uiso 1 1 calc R
C61 C 0.4687(4) 0.4088(2) 0.3814(5) 0.06503(10) Uani 1 1 d DU
H61 H 0.4882 0.4149 0.3575 0.078 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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
S3 Au8 S1 174.65(6) . .
S3 Au8 Au7 91.50(5) . .
S1 Au8 Au7 92.82(5) . .
S3 Au8 Au9 90.81(4) . .
S1 Au8 Au9 93.39(4) . .
Au7 Au8 Au9 74.631(11) . .
S3 Au8 Au4 103.66(5) . .
S1 Au8 Au4 74.37(5) . .
Au7 Au8 Au4 145.270(12) . .
Au9 Au8 Au4 74.104(10) . .
S3 Au8 Au3 108.82(4) . .
S1 Au8 Au3 69.38(4) . .
Au7 Au8 Au3 74.534(11) . .
Au9 Au8 Au3 143.617(15) . .
Au4 Au8 Au3 126.897(11) . .
S3 Au7 S2 175.05(7) 7_556 .
S3 Au7 Au9 90.98(4) 7_556 7_556
S2 Au7 Au9 92.56(4) . 7_556
S3 Au7 Au8 91.63(5) 7_556 .
S2 Au7 Au8 92.64(5) . .
Au9 Au7 Au8 74.708(11) 7_556 .
S3 Au7 Au1 103.84(4) 7_556 .
S2 Au7 Au1 74.97(4) . .
Au9 Au7 Au1 145.964(14) 7_556 .
Au8 Au7 Au1 74.405(11) . .
S3 Au7 Au2 106.12(4) 7_556 .
S2 Au7 Au2 71.55(4) . .
Au9 Au7 Au2 74.685(11) 7_556 .
Au8 Au7 Au2 144.660(13) . .
Au1 Au7 Au2 127.688(14) . .
P3 Au3 S2 173.89(6) . .
P3 Au3 Au5 126.57(5) . .
S2 Au3 Au5 50.83(4) . .
P3 Au3 Au8 98.03(5) . .
S2 Au3 Au8 87.71(4) . .
Au5 Au3 Au8 90.866(11) . .
P1 Au1 S1 175.00(6) . .
P1 Au1 Au6 126.63(6) . .
S1 Au1 Au6 49.89(4) . .
P1 Au1 Au7 95.17(5) . .
S1 Au1 Au7 89.11(4) . .
Au6 Au1 Au7 98.276(12) . .
P2 Au2 S4 173.03(7) . 7_556
P2 Au2 Au4 128.88(7) . 7_556
S4 Au2 Au4 50.92(4) 7_556 7_556
P2 Au2 Au7 98.69(6) . .
S4 Au2 Au7 88.20(5) 7_556 .
Au4 Au2 Au7 94.265(13) 7_556 .
P4 Au4 S4 173.43(8) . .
P4 Au4 Au2 124.00(5) . 7_556
S4 Au4 Au2 50.88(5) . 7_556
P4 Au4 Au8 95.66(5) . .
S4 Au4 Au8 89.41(5) . .
Au2 Au4 Au8 97.629(11) 7_556 .
P6 Au6 S1 172.55(8) . .
P6 Au6 Au1 125.52(7) . .
S1 Au6 Au1 49.71(5) . .
P6 Au6 Au9 97.47(5) . .
S1 Au6 Au9 88.72(4) . .
Au1 Au6 Au9 92.168(11) . .
P5 Au5 S2 173.35(7) . .
P5 Au5 Au3 124.98(6) . .
S2 Au5 Au3 50.88(4) . .
P5 Au5 Au9 96.28(5) . 7_556
S2 Au5 Au9 89.86(4) . 7_556
Au3 Au5 Au9 100.619(12) . 7_556
C29 P5 C23 105.9(4) . .
C29 P5 C22 107.0(3) . .
C23 P5 C22 104.5(3) . .
C29 P5 Au5 112.08(17) . .
C23 P5 Au5 116.1(3) . .
C22 P5 Au5 110.6(3) . .
Au7 S3 Au8 100.80(6) 7_556 .
Au7 S3 Au9 99.87(6) 7_556 7_556
Au8 S3 Au9 99.83(7) . 7_556
C58 P6 C55 106.3(4) . .
C58 P6 C49 103.8(4) . .
C55 P6 C49 105.8(4) . .
C58 P6 Au6 108.9(3) . .
C55 P6 Au6 112.8(3) . .
C49 P6 Au6 118.3(4) . .
Au5 S2 Au3 78.29(6) . .
Au5 S2 Au7 102.65(7) . .
Au3 S2 Au7 104.35(7) . .
Au2 S4 Au4 78.20(6) 7_556 .
Au2 S4 Au9 104.36(6) 7_556 .
Au4 S4 Au9 103.12(7) . .
C48 P4 C67 105.1(3) . .
C48 P4 C70 105.3(3) . .
C67 P4 C70 105.6(4) . .
C48 P4 Au4 110.9(3) . .
C67 P4 Au4 115.9(2) . .
C70 P4 Au4 113.2(3) . .
C47 P3 C35 103.2(4) . .
C47 P3 C41 106.8(4) . .
C35 P3 C41 104.5(3) . .
C47 P3 Au3 109.7(2) . .
C35 P3 Au3 115.4(3) . .
C41 P3 Au3 116.2(3) . .
C11 P1 C7 105.9(4) . .
C11 P1 C1 104.6(5) . .
C7 P1 C1 105.1(5) . .
C11 P1 Au1 110.7(3) . .
C7 P1 Au1 112.5(3) . .
C1 P1 Au1 117.1(5) . .
C12 P2 C13 106.4(4) . .
C12 P2 C18 103.1(5) . .
C13 P2 C18 107.9(5) . .
C12 P2 Au2 110.7(4) . .
C13 P2 Au2 113.3(2) . .
C18 P2 Au2 114.7(4) . .
C36 C35 C40 120.7(8) . .
C36 C35 P3 119.2(7) . .
C40 C35 P3 120.1(6) . .
C42 C41 C46 119.4(9) . .
C42 C41 P3 118.8(8) . .
C46 C41 P3 121.9(8) . .
C37 C36 C35 119.7(10) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C12 C11 P1 122.0(8) . .
C12 C11 H11 119.0 . .
P1 C11 H11 119.0 . .
C47 C48 P4 122.8(6) . .
C47 C48 H48 118.6 . .
P4 C48 H48 118.6 . .
C48 C47 P3 124.6(6) . .
C48 C47 H47 117.7 . .
P3 C47 H47 117.7 . .
C11 C12 P2 126.0(8) . .
C11 C12 H12 117.0 . .
P2 C12 H12 117.0 . .
C63 C8 C7 120.8(9) . .
C63 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C22 C58 P6 124.5(6) 7_556 .
C22 C58 H58 117.8 7_556 .
P6 C58 H58 117.8 . .
C39 C40 C35 118.6(9) . .
C39 C40 H40 120.7 . .
C35 C40 H40 120.7 . .
C8 C7 C9 118.2(9) . .
C8 C7 P1 120.5(7) . .
C9 C7 P1 121.1(8) . .
C24 C23 C28 120.6(9) . .
C24 C23 P5 121.2(8) . .
C28 C23 P5 118.1(7) . .
C41 C46 C45 120.0(11) . .
C41 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C58 C22 P5 121.4(6) 7_556 .
C58 C22 H22 119.3 7_556 .
P5 C22 H22 119.3 . .
C53 C49 C50 112.4(11) . .
C53 C49 P6 124.5(11) . .
C50 C49 P6 122.8(8) . .
C40 C39 C38 118.3(11) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C2 C1 C6 122.3(12) . .
C2 C1 P1 117.7(11) . .
C6 C1 P1 119.9(9) . .
C23 C28 C27 119.3(10) . .
C23 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C23 C24 C25 121.2(11) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C5 C6 C1 111.5(12) . .
C5 C6 H6 124.2 . .
C1 C6 H6 124.2 . .
C44 C45 C46 118.0(11) . .
C44 C45 H45 121.0 . .
C46 C45 H45 121.0 . .
C41 C42 C43 120.1(12) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C3 C2 C1 117.2(14) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C10 C9 C7 120.9(13) . .
C10 C9 H9 119.6 . .
C7 C9 H9 119.6 . .
C38 C37 C36 119.8(10) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C51 C50 C49 125.2(12) . .
C51 C50 H50 117.4 . .
C49 C50 H50 117.4 . .
C50 C51 C66 119.4(15) . .
C50 C51 H51 120.3 . .
C66 C51 H51 120.3 . .
C37 C38 C39 122.4(10) . .
C37 C38 H38 118.8 . .
C39 C38 H38 118.8 . .
C18 C21 C60 119.7(14) . .
C18 C21 H21 120.1 . .
C60 C21 H21 120.1 . .
C43 C44 C45 120.3(12) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C24 C25 C26 118.7(12) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C4 C5 C6 131.0(16) . .
C4 C5 H5 114.5 . .
C6 C5 H5 114.5 . .
C21 C18 C19 119.4(13) . .
C21 C18 P2 121.4(11) . .
C19 C18 P2 118.9(9) . .
C26 C27 C28 123.0(12) . .
C26 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C44 C43 C42 121.6(15) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C52 C53 C49 123.2(16) . .
C52 C53 H53 118.4 . .
C49 C53 H53 118.4 . .
C20 C19 C18 119.7(12) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C30 C29 C34 120.0 . .
C30 C29 P5 118.7(2) . .
C34 C29 P5 121.3(2) . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
C27 C26 C25 117.2(12) . .
C27 C26 H26 121.4 . .
C25 C26 H26 121.4 . .
C19 C20 C59 119.6(15) . .
C19 C20 H20 120.2 . .
C59 C20 H20 120.2 . .
C53 C52 C66 124.0(14) . .
C53 C52 H52 118.0 . .
C66 C52 H52 118.0 . .
C5 C4 C3 117.0(14) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
C9 C10 C62 119.3(14) . .
C9 C10 H10 120.3 . .
C62 C10 H10 120.3 . .
C2 C3 C4 120.9(13) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C74 C70 C71 119.6(8) . .
C74 C70 P4 118.3(7) . .
C71 C70 P4 121.8(6) . .
F5 P7 F1 90.5(4) . .
F5 P7 F4 88.2(5) . .
F1 P7 F4 90.3(4) . .
F5 P7 F6 178.9(5) . .
F1 P7 F6 90.3(4) . .
F4 P7 F6 91.1(5) . .
F5 P7 F2 90.8(4) . .
F1 P7 F2 90.2(4) . .
F4 P7 F2 178.8(6) . .
F6 P7 F2 89.9(4) . .
F5 P7 F3 89.8(4) . .
F1 P7 F3 179.7(6) . .
F4 P7 F3 89.8(4) . .
F6 P7 F3 89.4(4) . .
F2 P7 F3 89.6(4) . .
C68 C67 C69 121.1(7) . .
C68 C67 P4 119.0(6) . .
C69 C67 P4 119.8(6) . .
C67 C68 C79 119.8(9) . .
C67 C68 H68 120.1 . .
C79 C68 H68 120.1 . .
C87 C74 C70 117.7(10) . .
C87 C74 H74 121.1 . .
C70 C74 H74 121.1 . .
C67 C69 C81 116.4(8) . .
C67 C69 H69 121.8 . .
C81 C69 H69 121.8 . .
C72 C73 C87 118.7(11) . .
C72 C73 H73 120.7 . .
C87 C73 H73 120.7 . .
C81 C78 C79 117.2(10) . .
C81 C78 H78 121.4 . .
C79 C78 H78 121.4 . .
C68 C79 C78 122.2(9) . .
C68 C79 H79 118.9 . .
C78 C79 H79 118.9 . .
C71 C72 C73 123.2(14) . .
C71 C72 H72 118.4 . .
C73 C72 H72 118.4 . .
C78 C81 C69 122.8(10) . .
C78 C81 H81 118.6 . .
C69 C81 H81 118.6 . .
C72 C71 C70 118.6(11) . .
C72 C71 H71 120.7 . .
C70 C71 H71 120.7 . .
C62 C63 C8 121.3(11) . .
C62 C63 H63 119.4 . .
C8 C63 H63 119.4 . .
C63 C62 C10 119.2(12) . .
C63 C62 H62 120.4 . .
C10 C62 H62 120.4 . .
C51 C66 C52 115.7(13) . .
C51 C66 H66 122.2 . .
C52 C66 H66 122.2 . .
C59 C60 C21 119.9(13) . .
C59 C60 H60 120.1 . .
C21 C60 H60 120.1 . .
Cl1 C82 Cl2 111.0(8) . .
Cl1 C82 H82A 109.4 . .
Cl2 C82 H82A 109.4 . .
Cl1 C82 H82B 109.4 . .
Cl2 C82 H82B 109.4 . .
H82A C82 H82B 108.0 . .
C60 C59 C20 121.6(15) . .
C60 C59 H59 119.2 . .
C20 C59 H59 119.2 . .
C55 C54 C64 120.0 . .
C55 C54 H54 120.0 . .
C64 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 P6 117.4(4) . .
C56 C55 P6 122.3(4) . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C65 C57 C56 120.0 . .
C65 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C65 C64 120.0 . .
C57 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C64 C54 120.0 . .
C65 C64 H64 120.0 . .
C54 C64 H64 120.0 . .
C73 C87 C74 122.0(10) . .
C73 C87 H87 119.0 . .
C74 C87 H87 119.0 . .
Au1 S1 Au6 80.40(6) . .
Au1 S1 Au8 103.67(6) . .
Au6 S1 Au8 103.29(6) . .
S3 Au9 S4 174.85(6) 7_556 .
S3 Au9 Au7 91.15(4) 7_556 7_556
S4 Au9 Au7 92.55(5) . 7_556
S3 Au9 Au8 91.11(4) 7_556 .
S4 Au9 Au8 93.32(4) . .
Au7 Au9 Au8 74.880(10) 7_556 .
S3 Au9 Au5 101.99(4) 7_556 7_556
S4 Au9 Au5 75.56(4) . 7_556
Au7 Au9 Au5 74.904(10) 7_556 7_556
Au8 Au9 Au5 147.184(15) . 7_556
S3 Au9 Au6 109.05(4) 7_556 .
S4 Au9 Au6 69.79(4) . .
Au7 Au9 Au6 142.634(13) 7_556 .
Au8 Au9 Au6 73.667(9) . .
Au5 Au9 Au6 127.637(11) 7_556 .
C14 C13 C15 121.1(8) . .
C14 C13 P2 118.0(6) . .
C15 C13 P2 120.7(6) . .
C13 C14 C16 121.9(10) . .
C13 C14 H14 119.1 . .
C16 C14 H14 119.1 . .
C13 C15 C61 118.2(8) . .
C13 C15 H15 120.9 . .
C61 C15 H15 120.9 . .
C14 C16 C17 116.0(9) . .
C14 C16 H16 122.0 . .
C17 C16 H16 122.0 . .
C61 C17 C16 123.0(9) . .
C61 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C17 C61 C15 119.5(10) . .
C17 C61 H61 120.3 . .
C15 C61 H61 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au8 S3 2.3350(17) .
Au8 S1 2.3630(16) .
Au8 Au7 2.9574(5) .
Au8 Au9 2.9620(4) .
Au8 Au4 3.1330(4) .
Au8 Au3 3.1734(4) .
Au7 S3 2.3340(17) 7_556
Au7 S2 2.3615(17) .
Au7 Au9 2.9559(4) 7_556
Au7 Au1 3.1356(4) .
Au7 Au2 3.1478(4) .
Au3 P3 2.252(2) .
Au3 S2 2.3433(19) .
Au3 Au5 2.9578(4) .
Au1 P1 2.270(2) .
Au1 S1 2.326(2) .
Au1 Au6 3.0071(5) .
Au2 P2 2.254(3) .
Au2 S4 2.336(2) 7_556
Au2 Au4 2.9468(4) 7_556
Au4 P4 2.2661(19) .
Au4 S4 2.3370(17) .
Au4 Au2 2.9468(4) 7_556
Au6 P6 2.265(2) .
Au6 S1 2.3326(16) .
Au6 Au9 3.1739(4) .
Au5 P5 2.259(2) .
Au5 S2 2.3419(17) .
Au5 Au9 3.0804(4) 7_556
P5 C29 1.818(6) .
P5 C23 1.833(8) .
P5 C22 1.847(7) .
S3 Au7 2.3340(17) 7_556
S3 Au9 2.3546(18) 7_556
P6 C58 1.767(7) .
P6 C55 1.789(8) .
P6 C49 1.798(11) .
S4 Au2 2.336(2) 7_556
S4 Au9 2.355(2) .
P4 C48 1.798(8) .
P4 C67 1.825(7) .
P4 C70 1.841(8) .
P3 C47 1.774(8) .
P3 C35 1.826(7) .
P3 C41 1.834(8) .
P1 C11 1.809(8) .
P1 C7 1.813(9) .
P1 C1 1.819(13) .
P2 C12 1.747(8) .
P2 C13 1.801(8) .
P2 C18 1.840(14) .
C35 C36 1.396(12) .
C35 C40 1.423(13) .
C41 C42 1.355(15) .
C41 C46 1.376(15) .
C36 C37 1.368(14) .
C36 H36 0.9500 .
C11 C12 1.354(13) .
C11 H11 0.9500 .
C48 C47 1.348(9) .
C48 H48 0.9500 .
C47 H47 0.9500 .
C12 H12 0.9500 .
C8 C63 1.370(15) .
C8 C7 1.399(14) .
C8 H8 0.9500 .
C58 C22 1.326(12) 7_556
C58 H58 0.9500 .
C40 C39 1.372(13) .
C40 H40 0.9500 .
C7 C9 1.408(17) .
C23 C24 1.355(13) .
C23 C28 1.358(14) .
C46 C45 1.410(13) .
C46 H46 0.9500 .
C22 C58 1.326(12) 7_556
C22 H22 0.9500 .
C49 C53 1.369(16) .
C49 C50 1.418(19) .
C39 C38 1.423(15) .
C39 H39 0.9500 .
C1 C2 1.433(17) .
C1 C6 1.43(2) .
C28 C27 1.403(16) .
C28 H28 0.9500 .
C24 C25 1.388(18) .
C24 H24 0.9500 .
C6 C5 1.40(2) .
C6 H6 0.9500 .
C45 C44 1.403(19) .
C45 H45 0.9500 .
C42 C43 1.386(18) .
C42 H42 0.9500 .
C2 C3 1.365(19) .
C2 H2 0.9500 .
C9 C10 1.336(19) .
C9 H9 0.9500 .
C37 C38 1.346(17) .
C37 H37 0.9500 .
C50 C51 1.353(18) .
C50 H50 0.9500 .
C51 C66 1.37(2) .
C51 H51 0.9500 .
C38 H38 0.9500 .
C21 C18 1.358(18) .
C21 C60 1.36(2) .
C21 H21 0.9500 .
C44 C43 1.31(2) .
C44 H44 0.9500 .
C25 C26 1.46(2) .
C25 H25 0.9500 .
C5 C4 1.233(18) .
C5 H5 0.9500 .
C18 C19 1.416(19) .
C27 C26 1.33(2) .
C27 H27 0.9500 .
C43 H43 0.9500 .
C53 C52 1.318(19) .
C53 H53 0.9500 .
C19 C20 1.30(2) .
C19 H19 0.9500 .
C29 C30 1.3899 .
C29 C34 1.3900 .
C30 C31 1.3897 .
C30 H30 0.9500 .
C31 C32 1.3899 .
C31 H31 0.9500 .
C32 C33 1.3904 .
C32 H32 0.9500 .
C33 C34 1.3898 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C26 H26 0.9500 .
C20 C59 1.401(19) .
C20 H20 0.9500 .
C52 C66 1.39(2) .
C52 H52 0.9500 .
C4 C3 1.45(2) .
C4 H4 0.9500 .
C10 C62 1.46(2) .
C10 H10 0.9500 .
C3 H3 0.9500 .
Cl1 C82 1.765(13) .
Cl2 C82 1.773(10) .
C70 C74 1.399(12) .
C70 C71 1.433(15) .
P7 F5 1.538(8) .
P7 F1 1.539(7) .
P7 F4 1.539(7) .
P7 F6 1.541(7) .
P7 F2 1.546(6) .
P7 F3 1.556(7) .
C67 C68 1.370(12) .
C67 C69 1.373(13) .
C68 C79 1.380(12) .
C68 H68 0.9500 .
C74 C87 1.381(15) .
C74 H74 0.9500 .
C69 C81 1.493(13) .
C69 H69 0.9500 .
C73 C72 1.356(17) .
C73 C87 1.380(17) .
C73 H73 0.9500 .
C78 C81 1.302(16) .
C78 C79 1.415(15) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C72 C71 1.334(19) .
C72 H72 0.9500 .
C81 H81 0.9500 .
C71 H71 0.9500 .
C63 C62 1.331(17) .
C63 H63 0.9500 .
C62 H62 0.9500 .
C66 H66 0.9500 .
C60 C59 1.31(2) .
C60 H60 0.9500 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C59 H59 0.9500 .
C54 C55 1.3898 .
C54 C64 1.3899 .
C54 H54 0.9500 .
C55 C56 1.3902 .
C56 C57 1.3899 .
C56 H56 0.9500 .
C57 C65 1.3901 .
C57 H57 0.9500 .
C65 C64 1.3900 .
C65 H65 0.9500 .
C64 H64 0.9500 .
C87 H87 0.9500 .
Au9 S3 2.3546(18) 7_556
Au9 Au7 2.9559(4) 7_556
Au9 Au5 3.0804(4) 7_556
C13 C14 1.403(10) .
C13 C15 1.411(10) .
C14 C16 1.413(9) .
C14 H14 0.9500 .
C15 C61 1.418(9) .
C15 H15 0.9500 .
C16 C17 1.417(10) .
C16 H16 0.9500 .
C17 C61 1.408(11) .
C17 H17 0.9500 .
C61 H61 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.500 0.174 2562 761 ' '
2 0.500 0.000 0.015 2562 761 ' '
