#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:48:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/04/4130469.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_4130469
loop_
_publ_author_name
'Yao, Liao-Yuan'
'Lee, Terence Kwok-Ming'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Thermodynamic-Driven Self-Assembly: Heterochiral Self-Sorting and
 Structural Reconfiguration in Gold(I)-Sulfido Cluster System.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7260
_journal_page_last               7263
_journal_paper_doi               10.1021/jacs.6b03844
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C176 H128 Au10 P8 S4, 2(Cl)'
_chemical_formula_sum            'C176 H128 Au10 Cl2 P8 S4'
_chemical_formula_weight         4659.35
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5737(13)
_cell_length_b                   23.5737(13)
_cell_length_c                   29.2040(17)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_cell_volume                     16229.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Compac optics'
_diffrn_radiation_source         'microfocus I\mS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18668
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    9.215
_exptl_absorpt_correction_T_max  0.4779
_exptl_absorpt_correction_T_min  0.1072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         16.190
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.460
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         18668
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0638
_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)+(0.1157P)²+159.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                15821
_reflns_number_total             18668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b03844_si_004.cif
_cod_data_source_block           mo_chem0087_a0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4130469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Au1 Au 0.604587(16) 0.880634(16) 0.393636(12) 0.01228(8) Uani 1 1 d .
Au2 Au 0.479937(15) 0.880690(16) 0.394087(11) 0.01110(8) Uani 1 1 d .
Au3 Au 0.381401(17) 0.898202(16) 0.336296(12) 0.01275(8) Uani 1 1 d .
Au4 Au 0.620061(17) 0.977401(15) 0.331400(12) 0.01231(8) Uani 1 1 d .
Au5 Au 0.5000 1.0000 0.313513(16) 0.01063(10) Uani 1 2 d S
Au6 Au 0.5000 1.0000 0.412138(16) 0.01076(10) Uani 1 2 d S
S1 S 0.59728(11) 0.97728(10) 0.41054(7) 0.0122(5) Uani 1 1 d .
S2 S 0.47740(11) 0.90343(10) 0.31531(8) 0.0133(5) Uani 1 1 d .
P1 P 0.62418(12) 0.78762(11) 0.38194(9) 0.0164(5) Uani 1 1 d .
P2 P 0.48000(11) 0.84489(11) 0.46649(8) 0.0133(5) Uani 1 1 d .
P3 P 0.28865(11) 0.88443(12) 0.35158(9) 0.0172(6) Uani 1 1 d .
P4 P 0.65678(12) 0.97954(11) 0.25950(9) 0.0143(5) Uani 1 1 d .
C1 C 0.6068(7) 0.7613(5) 0.3267(4) 0.034(3) Uani 1 1 d U
C2 C 0.5512(6) 0.7669(6) 0.3126(4) 0.033(3) Uani 1 1 d U
H2 H 0.5257 0.7877 0.3314 0.039 Uiso 1 1 calc R
C3 C 0.5313(7) 0.7437(6) 0.2725(5) 0.046(4) Uani 1 1 d .
H3 H 0.4924 0.7469 0.2642 0.055 Uiso 1 1 calc R
C4 C 0.5701(9) 0.7149(6) 0.2439(5) 0.059(5) Uani 1 1 d .
H4 H 0.5583 0.7000 0.2152 0.071 Uiso 1 1 calc R
C5 C 0.6241(8) 0.7088(6) 0.2581(4) 0.048(4) Uani 1 1 d .
H5 H 0.6499 0.6878 0.2397 0.057 Uiso 1 1 calc R
C6 C 0.6427(7) 0.7319(6) 0.2982(4) 0.036(3) Uani 1 1 d .
H6 H 0.6814 0.7276 0.3065 0.044 Uiso 1 1 calc R
C7 C 0.7002(6) 0.7739(5) 0.3893(4) 0.030(3) Uani 1 1 d .
C8 C 0.7207(6) 0.7180(6) 0.3944(5) 0.039(3) Uani 1 1 d .
H8 H 0.6954 0.6867 0.3932 0.047 Uiso 1 1 calc R
C9 C 0.7778(6) 0.7095(7) 0.4012(6) 0.041(4) Uani 1 1 d .
H9 H 0.7917 0.6717 0.4035 0.049 Uiso 1 1 calc R
C10 C 0.8156(6) 0.7541(7) 0.4046(6) 0.044(4) Uani 1 1 d .
H10 H 0.8546 0.7477 0.4108 0.053 Uiso 1 1 calc R
C11 C 0.7947(7) 0.8077(7) 0.3989(6) 0.049(4) Uani 1 1 d .
H11 H 0.8203 0.8388 0.3992 0.059 Uiso 1 1 calc R
C12 C 0.7369(6) 0.8181(6) 0.3926(5) 0.037(3) Uani 1 1 d .
H12 H 0.7233 0.8559 0.3906 0.044 Uiso 1 1 calc R
C13 C 0.5914(4) 0.7384(4) 0.4206(3) 0.015(2) Uani 1 1 d .
C14 C 0.5781(5) 0.6836(4) 0.4038(4) 0.023(3) Uani 1 1 d .
H14 H 0.5860 0.6746 0.3728 0.027 Uiso 1 1 calc R
C15 C 0.5531(5) 0.6420(5) 0.4326(4) 0.027(3) Uani 1 1 d .
H15 H 0.5406 0.6069 0.4201 0.033 Uiso 1 1 calc R
C16 C 0.5470(6) 0.6532(5) 0.4798(4) 0.029(3) Uani 1 1 d .
C17 C 0.5233(6) 0.6107(6) 0.5082(5) 0.038(3) Uani 1 1 d .
H17 H 0.5098 0.5760 0.4958 0.045 Uiso 1 1 calc R
C18 C 0.5208(7) 0.6213(7) 0.5542(5) 0.048(4) Uani 1 1 d .
H18 H 0.5084 0.5921 0.5742 0.057 Uiso 1 1 calc R
C19 C 0.5351(7) 0.6712(7) 0.5715(5) 0.049(4) Uani 1 1 d .
H19 H 0.5320 0.6772 0.6035 0.059 Uiso 1 1 calc R
C20 C 0.5543(6) 0.7144(6) 0.5440(4) 0.035(3) Uani 1 1 d .
H20 H 0.5632 0.7501 0.5573 0.042 Uiso 1 1 calc R
C21 C 0.5608(5) 0.7070(5) 0.4970(4) 0.024(3) Uani 1 1 d .
C22 C 0.5817(4) 0.7499(4) 0.4673(3) 0.016(2) Uani 1 1 d U
C23 C 0.5925(5) 0.8089(4) 0.4863(3) 0.015(2) Uani 1 1 d U
C24 C 0.6493(5) 0.8184(5) 0.5021(3) 0.018(2) Uani 1 1 d .
C25 C 0.6916(6) 0.7749(6) 0.5016(4) 0.035(3) Uani 1 1 d .
H25 H 0.6822 0.7373 0.4925 0.043 Uiso 1 1 calc R
C26 C 0.7453(6) 0.7883(7) 0.5145(4) 0.037(3) Uani 1 1 d .
H26 H 0.7737 0.7597 0.5130 0.044 Uiso 1 1 calc R
C27 C 0.7609(6) 0.8440(7) 0.5302(5) 0.039(4) Uani 1 1 d .
H27 H 0.7988 0.8519 0.5391 0.047 Uiso 1 1 calc R
C28 C 0.7199(5) 0.8856(6) 0.5320(4) 0.027(3) Uani 1 1 d .
H28 H 0.7295 0.9225 0.5427 0.032 Uiso 1 1 calc R
C29 C 0.6628(4) 0.8737(5) 0.5180(3) 0.019(2) Uani 1 1 d .
C30 C 0.6209(5) 0.9161(4) 0.5210(3) 0.014(2) Uani 1 1 d .
H30 H 0.6303 0.9527 0.5322 0.017 Uiso 1 1 calc R
C31 C 0.5659(4) 0.9043(5) 0.5076(3) 0.017(2) Uani 1 1 d U
H31 H 0.5375 0.9328 0.5093 0.020 Uiso 1 1 calc R
C32 C 0.5519(5) 0.8483(4) 0.4911(3) 0.017(2) Uani 1 1 d .
C33 C 0.4486(5) 0.7747(4) 0.4674(4) 0.018(2) Uani 1 1 d .
C34 C 0.4430(6) 0.7456(6) 0.4265(4) 0.032(3) Uani 1 1 d .
H34 H 0.4563 0.7614 0.3986 0.038 Uiso 1 1 calc R
C35 C 0.4170(5) 0.6917(5) 0.4276(5) 0.027(3) Uani 1 1 d .
H35 H 0.4163 0.6704 0.4000 0.032 Uiso 1 1 calc R
C36 C 0.3936(6) 0.6689(6) 0.4644(5) 0.036(3) Uani 1 1 d .
H36 H 0.3743 0.6336 0.4628 0.043 Uiso 1 1 calc R
C37 C 0.3984(6) 0.6995(6) 0.5069(4) 0.036(3) Uani 1 1 d .
H37 H 0.3821 0.6846 0.5341 0.043 Uiso 1 1 calc R
C38 C 0.4270(5) 0.7506(6) 0.5078(4) 0.029(3) Uani 1 1 d .
H38 H 0.4322 0.7698 0.5361 0.035 Uiso 1 1 calc R
C39 C 0.4383(4) 0.8816(5) 0.5091(3) 0.018(2) Uani 1 1 d .
C40 C 0.4488(5) 0.8769(6) 0.5553(4) 0.028(3) Uani 1 1 d .
H40 H 0.4820 0.8581 0.5657 0.034 Uiso 1 1 calc R
C41 C 0.4109(6) 0.8996(6) 0.5871(4) 0.037(3) Uani 1 1 d .
H41 H 0.4183 0.8956 0.6189 0.044 Uiso 1 1 calc R
C42 C 0.3636(6) 0.9273(5) 0.5729(5) 0.034(3) Uani 1 1 d .
H42 H 0.3387 0.9436 0.5949 0.041 Uiso 1 1 calc R
C43 C 0.3510(5) 0.9322(5) 0.5262(5) 0.027(3) Uani 1 1 d .
H43 H 0.3173 0.9509 0.5166 0.032 Uiso 1 1 calc R
C44 C 0.3870(5) 0.9101(4) 0.4948(4) 0.025(3) Uani 1 1 d .
H44 H 0.3784 0.9134 0.4631 0.030 Uiso 1 1 calc R
C45 C 0.2688(6) 0.8118(5) 0.3551(5) 0.030(3) Uani 1 1 d .
C46 C 0.3090(6) 0.7705(6) 0.3594(7) 0.054(4) Uani 1 1 d U
H46 H 0.3470 0.7813 0.3657 0.065 Uiso 1 1 calc R
C47 C 0.2964(9) 0.7143(9) 0.3549(9) 0.077(6) Uani 1 1 d U
H47 H 0.3258 0.6869 0.3525 0.092 Uiso 1 1 calc R
C48 C 0.2390(9) 0.6975(7) 0.3539(8) 0.070(5) Uani 1 1 d U
H48 H 0.2293 0.6584 0.3541 0.084 Uiso 1 1 calc R
C49 C 0.1987(7) 0.7366(6) 0.3527(5) 0.044(4) Uani 1 1 d .
H49 H 0.1601 0.7256 0.3508 0.053 Uiso 1 1 calc R
C50 C 0.2129(5) 0.7935(6) 0.3542(5) 0.035(3) Uani 1 1 d .
H50 H 0.1834 0.8209 0.3547 0.042 Uiso 1 1 calc R
C51 C 0.2618(5) 0.9163(5) 0.4048(4) 0.023(3) Uani 1 1 d .
C52 C 0.2399(7) 0.8847(6) 0.4385(4) 0.044(4) Uani 1 1 d .
H52 H 0.2404 0.8445 0.4361 0.052 Uiso 1 1 calc R
C53 C 0.2160(8) 0.9105(7) 0.4777(5) 0.051(5) Uani 1 1 d .
H53 H 0.2004 0.8878 0.5014 0.061 Uiso 1 1 calc R
C54 C 0.2153(7) 0.9691(7) 0.4815(5) 0.046(4) Uani 1 1 d .
H54 H 0.1985 0.9867 0.5074 0.056 Uiso 1 1 calc R
C55 C 0.2395(5) 1.0018(6) 0.4470(4) 0.031(3) Uani 1 1 d .
H55 H 0.2402 1.0420 0.4493 0.037 Uiso 1 1 calc R
C56 C 0.2628(5) 0.9745(6) 0.4089(4) 0.030(3) Uani 1 1 d .
H56 H 0.2797 0.9966 0.3854 0.036 Uiso 1 1 calc R
C57 C 0.2407(5) 0.9114(4) 0.3082(3) 0.018(2) Uani 1 1 d .
C58 C 0.1837(5) 0.9263(5) 0.3214(5) 0.025(3) Uani 1 1 d .
H58 H 0.1740 0.9271 0.3530 0.030 Uiso 1 1 calc R
C59 C 0.1438(5) 0.9392(5) 0.2901(5) 0.027(3) Uani 1 1 d .
H59 H 0.1069 0.9497 0.2999 0.032 Uiso 1 1 calc R
C60 C 0.1561(5) 0.9375(6) 0.2431(5) 0.030(3) Uani 1 1 d .
C61 C 0.1157(6) 0.9453(6) 0.2073(5) 0.044(4) Uani 1 1 d .
H61 H 0.0777 0.9539 0.2156 0.053 Uiso 1 1 calc R
C62 C 0.1279(7) 0.9413(6) 0.1631(5) 0.044(4) Uani 1 1 d .
H62 H 0.0995 0.9481 0.1406 0.053 Uiso 1 1 calc R
C63 C 0.1799(7) 0.9277(6) 0.1509(6) 0.047(4) Uani 1 1 d .
H63 H 0.1880 0.9231 0.1192 0.057 Uiso 1 1 calc R
C64 C 0.2232(6) 0.9198(6) 0.1819(4) 0.032(3) Uani 1 1 d .
H64 H 0.2604 0.9123 0.1711 0.039 Uiso 1 1 calc R
C65 C 0.2132(5) 0.9227(5) 0.2295(4) 0.023(2) Uani 1 1 d .
C66 C 0.2539(5) 0.9129(4) 0.2629(4) 0.022(2) Uani 1 1 d .
C67 C 0.3137(5) 0.9032(5) 0.2447(4) 0.022(2) Uani 1 1 d .
C68 C 0.3292(5) 0.8456(5) 0.2317(4) 0.022(2) Uani 1 1 d .
C69 C 0.2931(6) 0.8006(5) 0.2370(5) 0.031(3) Uani 1 1 d .
H69 H 0.2565 0.8067 0.2497 0.037 Uiso 1 1 calc R
C70 C 0.3083(7) 0.7479(6) 0.2247(5) 0.046(4) Uani 1 1 d .
H70 H 0.2828 0.7173 0.2295 0.056 Uiso 1 1 calc R
C71 C 0.3604(7) 0.7377(5) 0.2051(5) 0.042(4) Uani 1 1 d .
H71 H 0.3698 0.7005 0.1952 0.050 Uiso 1 1 calc R
C72 C 0.3988(7) 0.7810(5) 0.1997(5) 0.037(3) Uani 1 1 d .
H72 H 0.4356 0.7733 0.1879 0.044 Uiso 1 1 calc R
C73 C 0.3837(5) 0.8371(4) 0.2119(4) 0.019(2) Uani 1 1 d .
C74 C 0.4213(5) 0.8819(5) 0.2066(4) 0.019(2) Uani 1 1 d .
H74 H 0.4584 0.8753 0.1950 0.022 Uiso 1 1 calc R
C75 C 0.4046(5) 0.9364(5) 0.2185(3) 0.020(2) Uani 1 1 d .
H75 H 0.4302 0.9670 0.2139 0.024 Uiso 1 1 calc R
C76 C 0.3513(5) 0.9472(4) 0.2370(3) 0.016(2) Uani 1 1 d U
C77 C 0.6226(5) 0.9364(4) 0.2158(4) 0.021(2) Uani 1 1 d U
C78 C 0.5936(4) 0.8881(5) 0.2297(4) 0.018(2) Uani 1 1 d .
H78 H 0.5890 0.8798 0.2614 0.021 Uiso 1 1 calc R
C79 C 0.5710(5) 0.8514(5) 0.1961(5) 0.027(3) Uani 1 1 d .
H79 H 0.5520 0.8177 0.2051 0.032 Uiso 1 1 calc R
C80 C 0.5764(5) 0.8641(5) 0.1507(5) 0.031(3) Uani 1 1 d .
H80 H 0.5616 0.8386 0.1285 0.037 Uiso 1 1 calc R
C81 C 0.6030(7) 0.9134(6) 0.1363(4) 0.036(3) Uani 1 1 d .
H81 H 0.6048 0.9232 0.1048 0.043 Uiso 1 1 calc R
C82 C 0.6271(6) 0.9481(5) 0.1698(4) 0.025(3) Uani 1 1 d .
H82 H 0.6473 0.9810 0.1605 0.030 Uiso 1 1 calc R
C83 C 0.7294(5) 0.9540(5) 0.2563(3) 0.020(2) Uani 1 1 d .
C84 C 0.7573(6) 0.9469(5) 0.2138(4) 0.030(3) Uani 1 1 d .
H84 H 0.7384 0.9576 0.1864 0.036 Uiso 1 1 calc R
C85 C 0.8114(6) 0.9248(7) 0.2115(6) 0.042(4) Uani 1 1 d .
H85 H 0.8303 0.9210 0.1829 0.050 Uiso 1 1 calc R
C86 C 0.8383(6) 0.9077(6) 0.2526(6) 0.044(4) Uani 1 1 d .
H86 H 0.8752 0.8917 0.2519 0.053 Uiso 1 1 calc R
C87 C 0.8108(7) 0.9144(6) 0.2928(5) 0.041(4) Uani 1 1 d .
H87 H 0.8292 0.9036 0.3204 0.049 Uiso 1 1 calc R
C88 C 0.7575(6) 0.9362(6) 0.2947(4) 0.030(3) Uani 1 1 d .
H88 H 0.7392 0.9391 0.3236 0.036 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.5000 0.6216(3) 0.093(3) Uani 1 2 d S
Cl2 Cl 0.7733(4) 0.0024(4) 0.6128(2) 0.058(2) Uani 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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
P1 Au1 S1 171.76(10) . .
P1 Au1 Au2 101.82(7) . .
S1 Au1 Au2 85.70(6) . .
P1 Au1 Au4 129.22(7) . .
S1 Au1 Au4 51.93(6) . .
Au2 Au1 Au4 97.269(15) . .
P2 Au2 S2 171.25(9) . .
P2 Au2 Au6 100.98(7) . .
S2 Au2 Au6 87.77(6) . .
P2 Au2 Au3 126.42(7) . .
S2 Au2 Au3 51.76(6) . .
Au6 Au2 Au3 95.643(14) . .
P2 Au2 Au1 90.19(7) . .
S2 Au2 Au1 91.21(6) . .
Au6 Au2 Au1 80.688(12) . .
Au3 Au2 Au1 142.961(16) . .
P3 Au3 S2 173.62(10) . .
P3 Au3 Au2 129.85(7) . .
S2 Au3 Au2 52.23(6) . .
P3 Au3 Au4 98.16(7) . 2_675
S2 Au3 Au4 86.91(6) . 2_675
Au2 Au3 Au4 100.363(15) . 2_675
P4 Au4 S1 170.60(9) . .
P4 Au4 Au5 101.51(7) . .
S1 Au4 Au5 87.43(6) . .
P4 Au4 Au3 91.57(7) . 2_675
S1 Au4 Au3 87.20(6) . 2_675
Au5 Au4 Au3 79.371(12) . 2_675
P4 Au4 Au1 129.50(7) . .
S1 Au4 Au1 50.85(6) . .
Au5 Au4 Au1 97.562(14) . .
Au3 Au4 Au1 138.031(16) 2_675 .
S2 Au5 S2 177.44(12) . 2_675
S2 Au5 Au6 88.72(6) . .
S2 Au5 Au6 88.72(6) 2_675 .
S2 Au5 Au4 92.24(6) . .
S2 Au5 Au4 87.30(6) 2_675 .
Au6 Au5 Au4 79.720(11) . .
S2 Au5 Au4 87.30(6) . 2_675
S2 Au5 Au4 92.24(6) 2_675 2_675
Au6 Au5 Au4 79.720(11) . 2_675
Au4 Au5 Au4 159.44(2) . 2_675
S1 Au6 S1 177.73(11) . 2_675
S1 Au6 Au5 88.87(5) . .
S1 Au6 Au5 88.87(5) 2_675 .
S1 Au6 Au2 86.25(6) . .
S1 Au6 Au2 93.34(6) 2_675 .
Au5 Au6 Au2 79.528(12) . .
S1 Au6 Au2 93.34(6) . 2_675
S1 Au6 Au2 86.25(6) 2_675 2_675
Au5 Au6 Au2 79.528(12) . 2_675
Au2 Au6 Au2 159.06(2) . 2_675
Au1 S1 Au6 107.31(10) . .
Au1 S1 Au4 77.22(7) . .
Au6 S1 Au4 103.85(9) . .
Au5 S2 Au3 106.06(10) . .
Au5 S2 Au2 103.70(9) . .
Au3 S2 Au2 76.01(7) . .
C1 P1 C13 104.2(6) . .
C1 P1 C7 105.6(6) . .
C13 P1 C7 103.5(5) . .
C1 P1 Au1 115.4(4) . .
C13 P1 Au1 116.3(4) . .
C7 P1 Au1 110.6(4) . .
C39 P2 C33 101.8(5) . .
C39 P2 C32 102.1(5) . .
C33 P2 C32 114.2(5) . .
C39 P2 Au2 117.5(4) . .
C33 P2 Au2 110.6(4) . .
C32 P2 Au2 110.3(3) . .
C45 P3 C57 102.3(5) . .
C45 P3 C51 104.8(6) . .
C57 P3 C51 103.5(5) . .
C45 P3 Au3 113.9(5) . .
C57 P3 Au3 114.6(4) . .
C51 P3 Au3 116.2(4) . .
C83 P4 C77 101.3(5) . .
C83 P4 C76 112.8(5) . 2_675
C77 P4 C76 103.1(5) . 2_675
C83 P4 Au4 113.5(3) . .
C77 P4 Au4 117.8(4) . .
C76 P4 Au4 108.0(3) 2_675 .
C6 C1 C2 116.9(12) . .
C6 C1 P1 125.8(12) . .
C2 C1 P1 117.1(9) . .
C3 C2 C1 122.7(12) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 118.2(15) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C5 C4 C3 118.9(14) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.7(14) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 121.6(15) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
C12 C7 C8 119.3(12) . .
C12 C7 P1 119.8(9) . .
C8 C7 P1 120.8(11) . .
C9 C8 C7 119.2(14) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 121.9(14) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C11 C10 C9 117.6(13) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C10 C11 C12 122.0(15) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C7 C12 C11 119.8(13) . .
C7 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C22 C13 C14 118.3(10) . .
C22 C13 P1 123.7(8) . .
C14 C13 P1 117.9(8) . .
C13 C14 C15 121.2(11) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C16 C15 C14 119.4(11) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C21 C16 C15 119.6(11) . .
C21 C16 C17 121.6(12) . .
C15 C16 C17 118.7(12) . .
C18 C17 C16 117.5(14) . .
C18 C17 H17 121.2 . .
C16 C17 H17 121.2 . .
C19 C18 C17 121.8(14) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 121.3(15) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C21 121.3(14) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C16 116.1(12) . .
C20 C21 C22 123.5(12) . .
C16 C21 C22 120.5(11) . .
C13 C22 C21 120.7(10) . .
C13 C22 C23 120.2(9) . .
C21 C22 C23 119.1(9) . .
C32 C23 C24 121.6(10) . .
C32 C23 C22 123.5(9) . .
C24 C23 C22 114.7(9) . .
C29 C24 C25 120.4(11) . .
C29 C24 C23 117.3(9) . .
C25 C24 C23 122.3(11) . .
C26 C25 C24 118.7(14) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C25 C26 C27 122.6(14) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C28 C27 C26 118.9(12) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C27 C28 C29 120.5(12) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C24 121.0(9) . .
C30 C29 C28 120.1(11) . .
C24 C29 C28 118.9(10) . .
C31 C30 C29 119.8(10) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 119.6(10) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C23 C32 C31 120.3(10) . .
C23 C32 P2 125.8(8) . .
C31 C32 P2 112.4(8) . .
C34 C33 C38 119.3(11) . .
C34 C33 P2 118.5(9) . .
C38 C33 P2 122.0(9) . .
C33 C34 C35 118.0(12) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 124.4(13) . .
C36 C35 H35 117.8 . .
C34 C35 H35 117.8 . .
C35 C36 C37 117.6(12) . .
C35 C36 H36 121.2 . .
C37 C36 H36 121.2 . .
C38 C37 C36 119.5(12) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C33 120.9(12) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C40 C39 C44 118.0(10) . .
C40 C39 P2 122.7(9) . .
C44 C39 P2 118.6(8) . .
C39 C40 C41 120.5(11) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C42 C41 C40 120.5(12) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 120.8(12) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C44 C43 C42 119.6(12) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C39 120.6(11) . .
C43 C44 H44 119.7 . .
C39 C44 H44 119.7 . .
C46 C45 C50 116.1(12) . .
C46 C45 P3 120.6(10) . .
C50 C45 P3 123.3(10) . .
C45 C46 C47 122.2(15) . .
C45 C46 H46 118.9 . .
C47 C46 H46 118.9 . .
C46 C47 C48 118.9(19) . .
C46 C47 H47 120.6 . .
C48 C47 H47 120.6 . .
C49 C48 C47 119.6(17) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C48 C49 C50 120.0(15) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 122.2(14) . .
C45 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C52 C51 C56 119.7(12) . .
C52 C51 P3 121.8(10) . .
C56 C51 P3 118.4(9) . .
C51 C52 C53 120.6(14) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C54 C53 C52 120.0(14) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 119.3(13) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
C54 C55 C56 118.9(13) . .
C54 C55 H55 120.6 . .
C56 C55 H55 120.6 . .
C51 C56 C55 121.5(12) . .
C51 C56 H56 119.3 . .
C55 C56 H56 119.3 . .
C66 C57 C58 118.0(10) . .
C66 C57 P3 123.0(9) . .
C58 C57 P3 118.6(8) . .
C59 C58 C57 121.5(12) . .
C59 C58 H58 119.2 . .
C57 C58 H58 119.2 . .
C58 C59 C60 120.9(12) . .
C58 C59 H59 119.5 . .
C60 C59 H59 119.5 . .
C59 C60 C61 125.1(13) . .
C59 C60 C65 118.0(11) . .
C61 C60 C65 116.8(13) . .
C62 C61 C60 124.1(15) . .
C62 C61 H61 117.9 . .
C60 C61 H61 117.9 . .
C63 C62 C61 118.8(14) . .
C63 C62 H62 120.6 . .
C61 C62 H62 120.6 . .
C62 C63 C64 122.9(16) . .
C62 C63 H63 118.5 . .
C64 C63 H63 118.5 . .
C63 C64 C65 121.2(14) . .
C63 C64 H64 119.4 . .
C65 C64 H64 119.4 . .
C66 C65 C64 124.6(12) . .
C66 C65 C60 119.4(11) . .
C64 C65 C60 116.0(11) . .
C57 C66 C65 121.9(12) . .
C57 C66 C67 123.3(11) . .
C65 C66 C67 114.9(10) . .
C76 C67 C68 119.8(11) . .
C76 C67 C66 122.5(10) . .
C68 C67 C66 117.5(10) . .
C69 C68 C73 119.9(11) . .
C69 C68 C67 122.5(12) . .
C73 C68 C67 117.6(10) . .
C70 C69 C68 121.3(14) . .
C70 C69 H69 119.3 . .
C68 C69 H69 119.3 . .
C69 C70 C71 120.8(15) . .
C69 C70 H70 119.6 . .
C71 C70 H70 119.6 . .
C72 C71 C70 120.5(12) . .
C72 C71 H71 119.8 . .
C70 C71 H71 119.8 . .
C71 C72 C73 120.0(14) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C74 C73 C72 121.5(11) . .
C74 C73 C68 120.9(10) . .
C72 C73 C68 117.5(11) . .
C75 C74 C73 119.7(10) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C74 C75 C76 121.5(11) . .
C74 C75 H75 119.2 . .
C76 C75 H75 119.2 . .
C67 C76 C75 120.3(10) . .
C67 C76 P4 125.1(9) . 2_675
C75 C76 P4 113.6(8) . 2_675
C82 C77 C78 119.3(10) . .
C82 C77 P4 122.5(9) . .
C78 C77 P4 118.1(9) . .
C77 C78 C79 118.9(11) . .
C77 C78 H78 120.6 . .
C79 C78 H78 120.6 . .
C80 C79 C78 120.5(11) . .
C80 C79 H79 119.7 . .
C78 C79 H79 119.7 . .
C79 C80 C81 121.3(11) . .
C79 C80 H80 119.3 . .
C81 C80 H80 119.3 . .
C80 C81 C82 117.6(11) . .
C80 C81 H81 121.2 . .
C82 C81 H81 121.2 . .
C77 C82 C81 122.3(12) . .
C77 C82 H82 118.8 . .
C81 C82 H82 118.8 . .
C88 C83 C84 117.2(11) . .
C88 C83 P4 121.1(9) . .
C84 C83 P4 121.4(9) . .
C85 C84 C83 121.2(13) . .
C85 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
C84 C85 C86 118.5(14) . .
C84 C85 H85 120.7 . .
C86 C85 H85 120.7 . .
C87 C86 C85 119.4(14) . .
C87 C86 H86 120.3 . .
C85 C86 H86 120.3 . .
C86 C87 C88 121.6(15) . .
C86 C87 H87 119.2 . .
C88 C87 H87 119.2 . .
C87 C88 C83 122.1(13) . .
C87 C88 H88 119.0 . .
C83 C88 H88 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.267(3) .
Au1 S1 2.337(2) .
Au1 Au2 2.9385(5) .
Au1 Au4 2.9394(5) .
Au2 P2 2.277(2) .
Au2 S2 2.363(2) .
Au2 Au6 2.9004(4) .
Au2 Au3 2.9008(5) .
Au3 P3 2.255(3) .
Au3 S2 2.348(3) .
Au3 Au4 2.9362(5) 2_675
Au4 P4 2.272(3) .
Au4 S1 2.373(2) .
Au4 Au5 2.9270(4) .
Au4 Au3 2.9362(5) 2_675
Au5 S2 2.339(2) .
Au5 S2 2.339(2) 2_675
Au5 Au6 2.8802(7) .
Au5 Au4 2.9270(4) 2_675
Au6 S1 2.355(2) .
Au6 S1 2.355(2) 2_675
Au6 Au2 2.9004(4) 2_675
P1 C1 1.776(12) .
P1 C13 1.793(10) .
P1 C7 1.834(14) .
P2 C39 1.806(11) .
P2 C33 1.813(11) .
P2 C32 1.842(11) .
P3 C45 1.778(12) .
P3 C57 1.814(11) .
P3 C51 1.838(12) .
P4 C83 1.817(12) .
P4 C77 1.820(11) .
P4 C76 1.857(10) 2_675
C1 C6 1.375(18) .
C1 C2 1.38(2) .
C2 C3 1.377(18) .
C2 H2 0.9500 .
C3 C4 1.41(2) .
C3 H3 0.9500 .
C4 C5 1.35(3) .
C4 H4 0.9500 .
C5 C6 1.364(18) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.36(2) .
C7 C8 1.412(18) .
C8 C9 1.375(19) .
C8 H8 0.9500 .
C9 C10 1.38(2) .
C9 H9 0.9500 .
C10 C11 1.37(2) .
C10 H10 0.9500 .
C11 C12 1.40(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C22 1.410(14) .
C13 C14 1.416(15) .
C14 C15 1.420(16) .
C14 H14 0.9500 .
C15 C16 1.413(18) .
C15 H15 0.9500 .
C16 C21 1.403(18) .
C16 C17 1.415(17) .
C17 C18 1.37(2) .
C17 H17 0.9500 .
C18 C19 1.32(2) .
C18 H18 0.9500 .
C19 C20 1.37(2) .
C19 H19 0.9500 .
C20 C21 1.393(17) .
C20 H20 0.9500 .
C21 C22 1.421(15) .
C22 C23 1.518(15) .
C23 C32 1.342(16) .
C23 C24 1.434(15) .
C24 C29 1.420(16) .
C24 C25 1.431(16) .
C25 C26 1.359(19) .
C25 H25 0.9500 .
C26 C27 1.44(2) .
C26 H26 0.9500 .
C27 C28 1.380(19) .
C27 H27 0.9500 .
C28 C29 1.434(16) .
C28 H28 0.9500 .
C29 C30 1.408(15) .
C30 C31 1.382(14) .
C30 H30 0.9500 .
C31 C32 1.443(15) .
C31 H31 0.9500 .
C33 C34 1.384(17) .
C33 C38 1.402(16) .
C34 C35 1.411(18) .
C34 H34 0.9500 .
C35 C36 1.322(19) .
C35 H35 0.9500 .
C36 C37 1.440(19) .
C36 H36 0.9500 .
C37 C38 1.382(19) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.377(15) .
C39 C44 1.447(15) .
C40 C41 1.394(16) .
C40 H40 0.9500 .
C41 C42 1.358(19) .
C41 H41 0.9500 .
C42 C43 1.40(2) .
C42 H42 0.9500 .
C43 C44 1.353(17) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.364(19) .
C45 C50 1.386(17) .
C46 C47 1.37(2) .
C46 H46 0.9500 .
C47 C48 1.41(3) .
C47 H47 0.9500 .
C48 C49 1.32(3) .
C48 H48 0.9500 .
C49 C50 1.383(19) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.340(17) .
C51 C56 1.378(18) .
C52 C53 1.41(2) .
C52 H52 0.9500 .
C53 C54 1.38(2) .
C53 H53 0.9500 .
C54 C55 1.39(2) .
C54 H54 0.9500 .
C55 C56 1.397(17) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C66 1.360(15) .
C57 C58 1.441(16) .
C58 C59 1.346(17) .
C58 H58 0.9500 .
C59 C60 1.403(19) .
C59 H59 0.9500 .
C60 C61 1.427(18) .
C60 C65 1.446(17) .
C61 C62 1.32(2) .
C61 H61 0.9500 .
C62 C63 1.32(2) .
C62 H62 0.9500 .
C63 C64 1.377(19) .
C63 H63 0.9500 .
C64 C65 1.409(18) .
C64 H64 0.9500 .
C65 C66 1.389(16) .
C66 C67 1.523(17) .
C67 C76 1.382(16) .
C67 C68 1.456(16) .
C68 C69 1.371(17) .
C68 C73 1.423(17) .
C69 C70 1.342(18) .
C69 H69 0.9500 .
C70 C71 1.38(2) .
C70 H70 0.9500 .
C71 C72 1.37(2) .
C71 H71 0.9500 .
C72 C73 1.415(15) .
C72 H72 0.9500 .
C73 C74 1.388(16) .
C74 C75 1.387(15) .
C74 H74 0.9500 .
C75 C76 1.393(16) .
C75 H75 0.9500 .
C76 P4 1.857(10) 2_675
C77 C82 1.376(16) .
C77 C78 1.389(16) .
C78 C79 1.412(16) .
C78 H78 0.9500 .
C79 C80 1.36(2) .
C79 H79 0.9500 .
C80 C81 1.386(19) .
C80 H80 0.9500 .
C81 C82 1.396(17) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C88 1.368(16) .
C83 C84 1.414(15) .
C84 C85 1.381(19) .
C84 H84 0.9500 .
C85 C86 1.42(2) .
C85 H85 0.9500 .
C86 C87 1.35(2) .
C86 H86 0.9500 .
C87 C88 1.36(2) .
C87 H87 0.9500 .
C88 H88 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 0.000 0.500 870 167 ' '
2 0.000 0.500 0.387 46 7 ' '
3 0.000 0.500 0.887 46 7 ' '
4 0.008 0.283 0.889 7 2 ' '
5 0.082 0.254 0.189 20 4 ' '
6 0.172 0.704 0.749 12 2 ' '
7 0.178 0.299 0.024 14 2 ' '
8 0.201 0.322 0.524 14 2 ' '
9 0.204 0.672 0.249 12 2 ' '
10 0.217 0.492 0.389 7 2 ' '
11 0.246 0.418 0.689 20 4 ' '
12 0.254 0.918 0.811 20 4 ' '
13 0.283 0.992 0.111 7 2 ' '
14 0.299 0.822 0.976 14 2 ' '
15 0.295 0.172 0.251 12 2 ' '
16 0.321 0.799 0.476 14 2 ' '
17 0.327 0.204 0.751 12 2 ' '
18 0.500 0.500 1.000 870 167 ' '
19 0.418 0.754 0.311 20 4 ' '
20 0.500 0.000 0.613 46 7 ' '
21 0.500 0.000 0.113 46 7 ' '
22 0.492 0.783 0.611 7 2 ' '
23 0.508 0.217 0.611 7 2 ' '
24 0.582 0.246 0.311 20 4 ' '
25 0.672 0.796 0.751 12 2 ' '
26 0.678 0.201 0.476 14 2 ' '
27 0.701 0.178 -0.024 15 2 ' '
28 0.704 0.828 0.251 12 2 ' '
29 0.717 0.008 0.111 7 2 ' '
30 0.746 0.082 0.811 20 4 ' '
31 0.754 0.582 0.689 20 4 ' '
32 0.783 0.508 0.389 7 2 ' '
33 0.799 0.678 0.524 15 2 ' '
34 0.796 0.328 0.249 12 2 ' '
35 0.821 0.701 0.024 14 2 ' '
36 0.827 0.296 0.749 12 2 ' '
37 0.918 0.746 0.189 20 4 ' '
38 0.992 0.717 0.889 7 2 ' '
