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#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/83/4128331.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_4128331
loop_
_publ_author_name
'Takano, Shinjiro'
'Ito, Shun'
'Tsukuda, Tatsuya'
_publ_section_title
;
 Efficient and Selective Conversion of Phosphine-Protected
 (MAu₈)²⁺ (M = Pd, Pt) Superatoms to
 Thiolate-Protected (MAu₁₂)⁶⁺ or Alkynyl-Protected
 (MAu₁₂)⁴⁺ Superatoms via Hydride Doping.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15994
_journal_page_last               16002
_journal_paper_doi               10.1021/jacs.9b08055
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C144 H162 Au24 Pd S18'
_chemical_formula_weight         7303.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                112.202(7)
_cell_angle_beta                 97.322(9)
_cell_angle_gamma                94.939(7)
_cell_formula_units_Z            1
_cell_length_a                   13.5826(15)
_cell_length_b                   16.0653(16)
_cell_length_c                   19.6261(19)
_cell_measurement_reflns_used    13059
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.1
_cell_volume                     3890.5(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    22.920
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.824
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         14228
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+24.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13345
_reflns_number_total             14228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08055_si_009.cif
_cod_data_source_block           shelxs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4128331
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.79229(2) 0.98446(2) 0.49428(2) 0.01359(8) Uani 1 1 d . . .
Au2 Au 0.89438(2) 1.06396(2) 0.40236(2) 0.01426(8) Uani 1 1 d . . .
Au3 Au 0.92079(3) 1.15846(2) 0.55546(2) 0.01519(8) Uani 1 1 d . . .
Au4 Au 0.91704(3) 1.00878(2) 0.62396(2) 0.01556(8) Uani 1 1 d . . .
Au5 Au 0.90863(2) 0.84132(2) 0.50715(2) 0.01419(8) Uani 1 1 d . . .
Au6 Au 1.12802(3) 1.12000(2) 0.62734(2) 0.01576(8) Uani 1 1 d . . .
Au7 Au 0.67783(3) 0.95897(2) 0.33337(2) 0.01673(8) Uani 1 1 d . . .
Au8 Au 0.88774(3) 0.94088(2) 0.23899(2) 0.01647(8) Uani 1 1 d . . .
Au9 Au 0.93982(3) 1.27873(2) 0.45700(2) 0.01477(8) Uani 1 1 d . . .
Au10 Au 1.08035(3) 1.32580(2) 0.63414(2) 0.01594(8) Uani 1 1 d . . .
Au11 Au 0.73897(3) 1.11872(2) 0.63837(2) 0.01605(8) Uani 1 1 d . . .
Au12 Au 0.71579(3) 0.87920(2) 0.58982(2) 0.01575(8) Uani 1 1 d . . .
Pd1 Pd 1.000000 1.000000 0.500000 0.0118(2) Uani 1 2 d S . P
S1 S 0.62016(16) 0.98001(15) 0.44454(13) 0.0161(5) Uani 1 1 d . . .
S2 S 0.71506(18) 0.92971(16) 0.21590(14) 0.0194(5) Uani 1 1 d . . .
S3 S 1.05953(17) 0.94608(16) 0.24564(13) 0.0169(5) Uani 1 1 d . . .
S4 S 0.87904(16) 1.16791(15) 0.33988(13) 0.0155(5) Uani 1 1 d . . .
S5 S 1.00232(17) 1.40055(15) 0.56743(13) 0.0162(5) Uani 1 1 d . . .
S6 S 1.15730(18) 1.27003(15) 0.71618(14) 0.0185(5) Uani 1 1 d . . .
S7 S 0.83296(17) 1.24859(16) 0.64586(13) 0.0177(5) Uani 1 1 d . . .
S8 S 0.63358(17) 1.00101(16) 0.64350(14) 0.0186(5) Uani 1 1 d . . .
S9 S 0.78176(17) 0.74741(15) 0.53126(14) 0.0170(5) Uani 1 1 d . . .
C1A C 0.5513(7) 0.8678(6) 0.4222(5) 0.0147(19) Uani 1 1 d . . .
H1A1 H 0.542277 0.862371 0.469692 0.018 Uiso 1 1 calc R U .
H1A2 H 0.483731 0.864041 0.394529 0.018 Uiso 1 1 calc R U .
C1B C 0.5983(6) 0.7866(6) 0.3765(6) 0.020(2) Uani 1 1 d . . .
H1B1 H 0.617799 0.795912 0.332711 0.024 Uiso 1 1 calc R U .
H1B2 H 0.660014 0.782809 0.407399 0.024 Uiso 1 1 calc R U .
C1C C 0.5280(4) 0.6985(3) 0.3500(3) 0.020(2) Uani 1 1 d G . .
C1D C 0.5302(4) 0.6458(4) 0.3922(3) 0.021(2) Uani 1 1 d G . .
H1D H 0.574932 0.665994 0.438526 0.025 Uiso 1 1 calc R U .
C1E C 0.4669(4) 0.5635(4) 0.3667(3) 0.023(2) Uani 1 1 d G . .
H1E H 0.468379 0.527446 0.395540 0.027 Uiso 1 1 calc R U .
C1F C 0.4015(4) 0.5339(3) 0.2990(3) 0.027(2) Uani 1 1 d G . .
H1F H 0.358201 0.477621 0.281502 0.032 Uiso 1 1 calc R U .
C1G C 0.3993(4) 0.5866(4) 0.2567(3) 0.026(2) Uani 1 1 d G . .
H1G H 0.354574 0.566346 0.210449 0.031 Uiso 1 1 calc R U .
C1H C 0.4626(4) 0.6689(4) 0.2823(3) 0.024(2) Uani 1 1 d G . .
H1H H 0.461126 0.704895 0.253433 0.028 Uiso 1 1 calc R U .
C2A C 0.6735(7) 0.8074(6) 0.1647(5) 0.022(2) Uani 1 1 d . . .
H2A1 H 0.704760 0.773631 0.192551 0.027 Uiso 1 1 calc R U .
H2A2 H 0.599707 0.794150 0.159406 0.027 Uiso 1 1 calc R U .
C2B C 0.7033(8) 0.7775(7) 0.0880(6) 0.031(3) Uani 1 1 d . . .
H2B1 H 0.777380 0.783530 0.094196 0.038 Uiso 1 1 calc R U .
H2B2 H 0.681236 0.818852 0.064373 0.038 Uiso 1 1 calc R U .
C2C C 0.6596(5) 0.6803(3) 0.0359(3) 0.028(2) Uani 1 1 d G . .
C2D C 0.6014(5) 0.6634(4) -0.0328(4) 0.031(3) Uani 1 1 d G . .
H2D H 0.587915 0.712482 -0.046548 0.037 Uiso 1 1 calc R U .
C2E C 0.5630(5) 0.5746(5) -0.0813(3) 0.038(3) Uani 1 1 d G . .
H2E H 0.523171 0.563064 -0.128283 0.046 Uiso 1 1 calc R U .
C2F C 0.5827(6) 0.5028(4) -0.0612(4) 0.040(3) Uani 1 1 d G . .
H2F H 0.556438 0.442124 -0.094341 0.047 Uiso 1 1 calc R U .
C2G C 0.6409(6) 0.5197(4) 0.0076(4) 0.040(3) Uani 1 1 d G . .
H2G H 0.654448 0.470601 0.021337 0.048 Uiso 1 1 calc R U .
C2H C 0.6794(5) 0.6085(5) 0.0561(3) 0.033(3) Uani 1 1 d G . .
H2H H 0.719193 0.620019 0.103073 0.040 Uiso 1 1 calc R U .
C3A C 1.0965(7) 1.0534(6) 0.2364(5) 0.022(2) Uani 1 1 d . . .
H3A1 H 1.047855 1.095387 0.255326 0.027 Uiso 1 1 calc R U .
H3A2 H 1.163267 1.081936 0.267435 0.027 Uiso 1 1 calc R U .
C3B C 1.1008(7) 1.0393(7) 0.1551(6) 0.025(2) Uani 1 1 d . . .
H3B1 H 1.124192 1.098444 0.153437 0.031 Uiso 1 1 calc R U .
H3B2 H 1.150616 0.998284 0.136783 0.031 Uiso 1 1 calc R U .
C3C C 1.0007(5) 0.9993(5) 0.1032(4) 0.036(2) Uani 1 1 d G . .
C3D C 0.9834(7) 0.9090(5) 0.0531(5) 0.055(3) Uani 1 1 d G . .
H3D H 1.034501 0.871692 0.051287 0.066 Uiso 1 1 calc R U .
C3E C 0.8914(8) 0.8732(6) 0.0058(4) 0.090(5) Uani 1 1 d G . .
H3E H 0.879616 0.811407 -0.028403 0.108 Uiso 1 1 calc R U .
C3F C 0.8167(6) 0.9277(8) 0.0085(5) 0.088(5) Uani 1 1 d G . .
H3F H 0.753859 0.903243 -0.023855 0.106 Uiso 1 1 calc R U .
C3G C 0.8340(5) 1.0181(8) 0.0585(6) 0.076(4) Uani 1 1 d G . .
H3G H 0.782986 1.055363 0.060382 0.091 Uiso 1 1 calc R U .
C3H C 0.9260(6) 1.0539(5) 0.1059(5) 0.052(3) Uani 1 1 d G . .
H3H H 0.937871 1.115650 0.140073 0.063 Uiso 1 1 calc R U .
C4A C 0.7487(6) 1.1812(6) 0.3128(5) 0.017(2) Uani 1 1 d . . .
H4A1 H 0.702131 1.134031 0.318144 0.020 Uiso 1 1 calc R U .
H4A2 H 0.735065 1.241552 0.345716 0.020 Uiso 1 1 calc R U .
C4B C 0.7323(7) 1.1720(7) 0.2311(6) 0.025(2) Uani 1 1 d . . .
H4B1 H 0.778296 1.220258 0.226706 0.030 Uiso 1 1 calc R U .
H4B2 H 0.749197 1.112607 0.199089 0.030 Uiso 1 1 calc R U .
C4C C 0.6254(3) 1.1791(4) 0.2032(4) 0.023(2) Uani 1 1 d G . .
C4D C 0.5963(4) 1.2632(3) 0.2132(4) 0.024(2) Uani 1 1 d G . .
H4D H 0.643725 1.316887 0.237364 0.029 Uiso 1 1 calc R U .
C4E C 0.4977(5) 1.2687(3) 0.1879(4) 0.029(2) Uani 1 1 d G . .
H4E H 0.477755 1.326137 0.194704 0.034 Uiso 1 1 calc R U .
C4F C 0.4282(3) 1.1900(4) 0.1525(4) 0.028(2) Uani 1 1 d G . .
H4F H 0.360831 1.193801 0.135186 0.034 Uiso 1 1 calc R U .
C4G C 0.4573(4) 1.1059(4) 0.1425(4) 0.033(3) Uani 1 1 d G . .
H4G H 0.409874 1.052213 0.118329 0.039 Uiso 1 1 calc R U .
C4H C 0.5559(5) 1.1004(3) 0.1678(4) 0.030(3) Uani 1 1 d G . .
H4H H 0.575844 1.042961 0.160989 0.036 Uiso 1 1 calc R U .
C5A C 1.1060(7) 1.4646(6) 0.5473(5) 0.019(2) Uani 1 1 d . . .
H5A1 H 1.161538 1.428043 0.536736 0.023 Uiso 1 1 calc R U .
H5A2 H 1.082457 1.476615 0.502500 0.023 Uiso 1 1 calc R U .
C5B C 1.1437(7) 1.5542(6) 0.6138(5) 0.021(2) Uani 1 1 d . . .
H5B1 H 1.086433 1.588229 0.625415 0.025 Uiso 1 1 calc R U .
H5B2 H 1.192821 1.590802 0.599162 0.025 Uiso 1 1 calc R U .
C5C C 1.1929(4) 1.5450(4) 0.6843(3) 0.021(2) Uani 1 1 d G . .
C5D C 1.1565(4) 1.5848(4) 0.7506(4) 0.028(2) Uani 1 1 d G . .
H5D H 1.100255 1.616194 0.751376 0.034 Uiso 1 1 calc R U .
C5E C 1.2025(5) 1.5786(5) 0.8156(3) 0.037(3) Uani 1 1 d G . .
H5E H 1.177670 1.605789 0.860848 0.044 Uiso 1 1 calc R U .
C5F C 1.2849(5) 1.5327(5) 0.8144(3) 0.033(3) Uani 1 1 d G . .
H5F H 1.316303 1.528452 0.858824 0.039 Uiso 1 1 calc R U .
C5G C 1.3212(4) 1.4929(4) 0.7481(4) 0.029(3) Uani 1 1 d G . .
H5G H 1.377524 1.461520 0.747328 0.035 Uiso 1 1 calc R U .
C5H C 1.2753(4) 1.4991(4) 0.6831(3) 0.022(2) Uani 1 1 d G . .
H5H H 1.300111 1.471924 0.637855 0.027 Uiso 1 1 calc R U .
C6A C 1.0668(7) 1.2748(6) 0.7778(5) 0.020(2) Uani 1 1 d . . .
H6A1 H 1.001615 1.239675 0.747631 0.023 Uiso 1 1 calc R U .
H6A2 H 1.090196 1.246449 0.812548 0.023 Uiso 1 1 calc R U .
C6B C 1.0519(8) 1.3749(6) 0.8237(6) 0.027(2) Uani 1 1 d . . .
H6B1 H 1.117800 1.411211 0.851041 0.032 Uiso 1 1 calc R U .
H6B2 H 1.023665 1.401859 0.789132 0.032 Uiso 1 1 calc R U .
C6C C 0.9824(5) 1.3785(5) 0.8786(4) 0.025(2) Uani 1 1 d G . .
C6D C 0.8812(5) 1.3821(5) 0.8594(3) 0.038(3) Uani 1 1 d G . .
H6D H 0.856103 1.381473 0.811782 0.046 Uiso 1 1 calc R U .
C6E C 0.8168(4) 1.3866(6) 0.9100(4) 0.047(3) Uani 1 1 d G . .
H6E H 0.747670 1.389079 0.896857 0.056 Uiso 1 1 calc R U .
C6F C 0.8536(5) 1.3875(6) 0.9797(4) 0.046(3) Uani 1 1 d G . .
H6F H 0.809567 1.390633 1.014258 0.055 Uiso 1 1 calc R U .
C6G C 0.9548(6) 1.3839(5) 0.9989(3) 0.041(3) Uani 1 1 d G . .
H6G H 0.979896 1.384580 1.046584 0.049 Uiso 1 1 calc R U .
C6H C 1.0192(4) 1.3794(5) 0.9484(4) 0.041(3) Uani 1 1 d G . .
H6H H 1.088331 1.376975 0.961510 0.049 Uiso 1 1 calc R U .
C7A C 0.7535(6) 1.2987(6) 0.5945(5) 0.018(2) Uani 1 1 d . . .
H7A1 H 0.704675 1.328546 0.625665 0.021 Uiso 1 1 calc R U .
H7A2 H 0.795993 1.346540 0.586812 0.021 Uiso 1 1 calc R U .
C7B C 0.6964(7) 1.2330(6) 0.5196(5) 0.016(2) Uani 1 1 d . . .
H7B1 H 0.651739 1.186787 0.527606 0.019 Uiso 1 1 calc R U .
H7B2 H 0.745069 1.201153 0.489360 0.019 Uiso 1 1 calc R U .
C7C C 0.6328(4) 1.2747(4) 0.4742(3) 0.0147(19) Uani 1 1 d G . .
C7D C 0.6544(4) 1.3655(3) 0.4853(3) 0.023(2) Uani 1 1 d G . .
H7D H 0.707322 1.404153 0.523729 0.027 Uiso 1 1 calc R U .
C7E C 0.5986(5) 1.3997(3) 0.4401(4) 0.027(2) Uani 1 1 d G . .
H7E H 0.613364 1.461727 0.447640 0.032 Uiso 1 1 calc R U .
C7F C 0.5212(4) 1.3431(4) 0.3838(3) 0.027(2) Uani 1 1 d G . .
H7F H 0.483031 1.366442 0.352951 0.033 Uiso 1 1 calc R U .
C7G C 0.4996(4) 1.2523(4) 0.3728(3) 0.026(2) Uani 1 1 d G . .
H7G H 0.446655 1.213583 0.334351 0.032 Uiso 1 1 calc R U .
C7H C 0.5554(4) 1.2181(3) 0.4180(3) 0.021(2) Uani 1 1 d G . .
H7H H 0.540611 1.156008 0.410440 0.025 Uiso 1 1 calc R U .
C8A C 0.6500(8) 1.0247(6) 0.7436(5) 0.023(2) Uani 1 1 d . . .
H8A1 H 0.611617 0.974645 0.751227 0.027 Uiso 1 1 calc R U .
H8A2 H 0.721814 1.027938 0.763037 0.027 Uiso 1 1 calc R U .
C8B C 0.6142(8) 1.1138(7) 0.7864(6) 0.028(2) Uani 1 1 d . . .
H8B1 H 0.541009 1.108350 0.770266 0.034 Uiso 1 1 calc R U .
H8B2 H 0.647768 1.162678 0.774631 0.034 Uiso 1 1 calc R U .
C8C C 0.6369(5) 1.1391(5) 0.8709(3) 0.029(3) Uani 1 1 d G . .
C8D C 0.5600(4) 1.1329(5) 0.9099(4) 0.036(3) Uani 1 1 d G . .
H8D H 0.492624 1.113198 0.884224 0.043 Uiso 1 1 calc R U .
C8E C 0.5815(6) 1.1555(6) 0.9864(4) 0.051(4) Uani 1 1 d G . .
H8E H 0.528952 1.151220 1.013090 0.061 Uiso 1 1 calc R U .
C8F C 0.6801(7) 1.1842(6) 1.0240(3) 0.063(4) Uani 1 1 d G . .
H8F H 0.694815 1.199669 1.076280 0.076 Uiso 1 1 calc R U .
C8G C 0.7570(5) 1.1904(6) 0.9849(4) 0.062(4) Uani 1 1 d G . .
H8G H 0.824351 1.210095 1.010604 0.074 Uiso 1 1 calc R U .
C8H C 0.7354(5) 1.1678(5) 0.9084(4) 0.042(3) Uani 1 1 d G . .
H8H H 0.788025 1.172073 0.881738 0.050 Uiso 1 1 calc R U .
C9A C 0.8358(6) 0.7181(6) 0.6083(5) 0.0148(19) Uani 1 1 d . . .
H9A1 H 0.889105 0.680128 0.592832 0.018 Uiso 1 1 calc R U .
H9A2 H 0.866450 0.774230 0.651897 0.018 Uiso 1 1 calc R U .
C9B C 0.7542(8) 0.6660(8) 0.6303(7) 0.038(3) Uani 1 1 d . . .
H9B1 H 0.701145 0.704347 0.645589 0.045 Uiso 1 1 calc R U .
H9B2 H 0.723264 0.610484 0.586269 0.045 Uiso 1 1 calc R U .
C9C C 0.7940(5) 0.6396(4) 0.6929(4) 0.028(2) Uani 1 1 d G . .
C9D C 0.7733(5) 0.6852(4) 0.7642(4) 0.039(3) Uani 1 1 d G . .
H9D H 0.737450 0.735541 0.773902 0.047 Uiso 1 1 calc R U .
C9E C 0.8050(6) 0.6571(5) 0.8211(3) 0.056(4) Uani 1 1 d G . .
H9E H 0.790865 0.688257 0.869830 0.068 Uiso 1 1 calc R U .
C9F C 0.8574(6) 0.5834(6) 0.8069(4) 0.051(4) Uani 1 1 d G . .
H9F H 0.879111 0.564213 0.845827 0.061 Uiso 1 1 calc R U .
C9G C 0.8781(5) 0.5378(4) 0.7356(4) 0.032(3) Uani 1 1 d G . .
H9G H 0.913941 0.487452 0.725894 0.038 Uiso 1 1 calc R U .
C9H C 0.8464(5) 0.5659(4) 0.6787(3) 0.027(2) Uani 1 1 d G . .
H9H H 0.860526 0.534735 0.629965 0.033 Uiso 1 1 calc R U .
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'
Au Au -2.0133 8.8022 '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'
Pd Pd -0.9988 1.0072 '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
S1 Au1 Au4 142.15(6) . .
S1 Au1 Au6 104.61(6) . 2_776
Au4 Au1 Au6 109.708(17) . 2_776
S1 Au1 Pd1 157.03(6) . .
Au4 Au1 Pd1 59.999(13) . .
Au6 Au1 Pd1 59.738(13) 2_776 .
S1 Au1 Au3 117.78(6) . .
Au4 Au1 Au3 68.242(16) . .
Au6 Au1 Au3 104.682(17) 2_776 .
Pd1 Au1 Au3 57.484(12) . .
S1 Au1 Au5 132.35(6) . .
Au4 Au1 Au5 58.056(14) . .
Au6 Au1 Au5 61.271(14) 2_776 .
Pd1 Au1 Au5 57.993(11) . .
Au3 Au1 Au5 109.871(17) . .
S1 Au1 Au2 100.06(6) . .
Au4 Au1 Au2 111.493(17) . .
Au6 Au1 Au2 57.494(15) 2_776 .
Pd1 Au1 Au2 57.843(11) . .
Au3 Au1 Au2 56.110(14) . .
Au5 Au1 Au2 106.221(16) . .
S1 Au1 Au11 83.49(6) . .
Au4 Au1 Au11 64.197(14) . .
Au6 Au1 Au11 170.438(16) 2_776 .
Pd1 Au1 Au11 110.977(17) . .
Au3 Au1 Au11 66.543(15) . .
Au5 Au1 Au11 116.996(17) . .
Au2 Au1 Au11 116.658(17) . .
S1 Au1 Au12 88.27(6) . .
Au4 Au1 Au12 63.266(14) . .
Au6 Au1 Au12 114.755(17) 2_776 .
Pd1 Au1 Au12 113.093(14) . .
Au3 Au1 Au12 124.927(17) . .
Au5 Au1 Au12 63.544(13) . .
Au2 Au1 Au12 169.738(15) . .
Au11 Au1 Au12 69.963(14) . .
S1 Au1 Au7 46.48(6) . .
Au4 Au1 Au7 171.228(16) . .
Au6 Au1 Au7 63.451(14) 2_776 .
Pd1 Au1 Au7 111.242(16) . .
Au3 Au1 Au7 107.292(17) . .
Au5 Au1 Au7 118.884(16) . .
Au2 Au1 Au7 60.555(14) . .
Au11 Au1 Au7 121.747(16) . .
Au12 Au1 Au7 123.899(16) . .
S4 Au2 Au3 110.11(6) . .
S4 Au2 Au6 141.20(6) . 2_776
Au3 Au2 Au6 108.142(18) . 2_776
S4 Au2 Pd1 152.19(5) . .
Au3 Au2 Pd1 58.977(12) . .
Au6 Au2 Pd1 59.632(13) 2_776 .
S4 Au2 Au4 106.94(5) . 2_776
Au3 Au2 Au4 104.580(18) . 2_776
Au6 Au2 Au4 68.812(15) 2_776 2_776
Pd1 Au2 Au4 57.787(12) . 2_776
S4 Au2 Au5 94.03(5) . 2_776
Au3 Au2 Au5 57.655(15) . 2_776
Au6 Au2 Au5 111.890(16) 2_776 2_776
Pd1 Au2 Au5 58.247(12) . 2_776
Au4 Au2 Au5 56.460(14) 2_776 2_776
S4 Au2 Au1 143.10(5) . .
Au3 Au2 Au1 60.417(15) . .
Au6 Au2 Au1 57.292(14) 2_776 .
Pd1 Au2 Au1 57.752(12) . .
Au4 Au2 Au1 109.962(16) 2_776 .
Au5 Au2 Au1 106.248(17) 2_776 .
S4 Au2 Au8 77.24(6) . .
Au3 Au2 Au8 171.009(16) . .
Au6 Au2 Au8 65.378(14) 2_776 .
Pd1 Au2 Au8 112.105(15) . .
Au4 Au2 Au8 67.636(15) 2_776 .
Au5 Au2 Au8 117.824(17) 2_776 .
Au1 Au2 Au8 116.990(18) . .
S4 Au2 Au7 94.35(5) . .
Au3 Au2 Au7 112.977(17) . .
Au6 Au2 Au7 64.478(14) 2_776 .
Pd1 Au2 Au7 113.436(15) . .
Au4 Au2 Au7 126.713(17) 2_776 .
Au5 Au2 Au7 169.313(16) 2_776 .
Au1 Au2 Au7 63.158(14) . .
Au8 Au2 Au7 70.635(16) . .
S4 Au2 Au9 46.15(6) . .
Au3 Au2 Au9 65.272(14) . .
Au6 Au2 Au9 172.139(17) 2_776 .
Pd1 Au2 Au9 112.514(15) . .
Au4 Au2 Au9 107.919(16) 2_776 .
Au5 Au2 Au9 61.318(14) 2_776 .
Au1 Au2 Au9 119.291(16) . .
Au8 Au2 Au9 120.620(16) . .
Au7 Au2 Au9 121.394(16) . .
S7 Au3 Pd1 146.77(6) . .
S7 Au3 Au5 144.09(6) . 2_776
Pd1 Au3 Au5 61.203(12) . 2_776
S7 Au3 Au2 139.06(6) . .
Pd1 Au3 Au2 61.105(12) . .
Au5 Au3 Au2 64.451(16) 2_776 .
S7 Au3 Au1 102.01(6) . .
Pd1 Au3 Au1 59.388(12) . .
Au5 Au3 Au1 113.891(17) 2_776 .
Au2 Au3 Au1 63.473(15) . .
S7 Au3 Au10 80.80(6) . .
Pd1 Au3 Au10 113.160(16) . .
Au5 Au3 Au10 63.728(15) 2_776 .
Au2 Au3 Au10 120.585(18) . .
Au1 Au3 Au10 169.756(16) . .
S7 Au3 Au4 91.41(6) . .
Pd1 Au3 Au4 55.377(11) . .
Au5 Au3 Au4 108.850(15) 2_776 .
Au2 Au3 Au4 105.689(16) . .
Au1 Au3 Au4 53.610(13) . .
Au10 Au3 Au4 116.825(17) . .
S7 Au3 Au6 112.95(6) . .
Pd1 Au3 Au6 54.894(12) . .
Au5 Au3 Au6 58.255(14) 2_776 .
Au2 Au3 Au6 107.846(17) . .
Au1 Au3 Au6 104.625(16) . .
Au10 Au3 Au6 65.404(14) . .
Au4 Au3 Au6 60.820(13) . .
S7 Au3 Au9 100.32(6) . .
Pd1 Au3 Au9 112.812(15) . .
Au5 Au3 Au9 62.506(13) 2_776 .
Au2 Au3 Au9 63.567(14) . .
Au1 Au3 Au9 120.456(17) . .
Au10 Au3 Au9 68.112(14) . .
Au4 Au3 Au9 167.996(15) . .
Au6 Au3 Au9 115.742(15) . .
S7 Au3 Au11 44.57(6) . .
Pd1 Au3 Au11 106.530(14) . .
Au5 Au3 Au11 166.302(16) 2_776 .
Au2 Au3 Au11 116.535(18) . .
Au1 Au3 Au11 59.100(13) . .
Au10 Au3 Au11 120.790(16) . .
Au4 Au3 Au11 57.457(12) . .
Au6 Au3 Au11 110.455(16) . .
Au9 Au3 Au11 130.928(15) . .
S3 Au4 Au1 148.26(6) 2_776 .
S3 Au4 Pd1 147.65(6) 2_776 .
Au1 Au4 Pd1 60.888(13) . .
S3 Au4 Au5 132.48(6) 2_776 .
Au1 Au4 Au5 64.999(16) . .
Pd1 Au4 Au5 60.551(12) . .
S3 Au4 Au2 98.55(6) 2_776 2_776
Au1 Au4 Au2 112.926(17) . 2_776
Pd1 Au4 Au2 58.696(12) . 2_776
Au5 Au4 Au2 62.031(15) . 2_776
S3 Au4 Au11 87.41(6) 2_776 .
Au1 Au4 Au11 62.820(14) . .
Pd1 Au4 Au11 110.584(15) . .
Au5 Au4 Au11 121.940(18) . .
Au2 Au4 Au11 166.458(16) 2_776 .
S3 Au4 Au12 95.87(6) 2_776 .
Au1 Au4 Au12 65.009(15) . .
Pd1 Au4 Au12 115.235(16) . .
Au5 Au4 Au12 66.206(15) . .
Au2 Au4 Au12 120.913(17) 2_776 .
Au11 Au4 Au12 70.110(14) . .
S3 Au4 Au3 119.52(6) 2_776 .
Au1 Au4 Au3 58.148(14) . .
Pd1 Au4 Au3 54.430(11) . .
Au5 Au4 Au3 107.491(17) . .
Au2 Au4 Au3 103.660(15) 2_776 .
Au11 Au4 Au3 62.937(13) . .
Au12 Au4 Au3 117.596(16) . .
S3 Au4 Au6 94.04(6) 2_776 .
Au1 Au4 Au6 107.722(17) . .
Pd1 Au4 Au6 54.368(12) . .
Au5 Au4 Au6 103.898(17) . .
Au2 Au4 Au6 53.214(13) 2_776 .
Au11 Au4 Au6 114.502(16) . .
Au12 Au4 Au6 169.283(16) . .
Au3 Au4 Au6 60.091(13) . .
S3 Au4 Au8 43.98(6) 2_776 2_776
Au1 Au4 Au8 165.036(16) . 2_776
Pd1 Au4 Au8 105.037(15) . 2_776
Au5 Au4 Au8 114.061(17) . 2_776
Au2 Au4 Au8 57.886(14) 2_776 2_776
Au11 Au4 Au8 122.955(16) . 2_776
Au12 Au4 Au8 129.278(16) . 2_776
Au3 Au4 Au8 110.452(15) . 2_776
Au6 Au4 Au8 57.459(13) . 2_776
S9 Au5 Au3 144.44(6) . 2_776
S9 Au5 Au4 102.41(6) . .
Au3 Au5 Au4 108.976(18) 2_776 .
S9 Au5 Pd1 156.29(6) . .
Au3 Au5 Pd1 59.057(11) 2_776 .
Au4 Au5 Pd1 59.565(13) . .
S9 Au5 Au6 119.56(6) . 2_776
Au3 Au5 Au6 68.460(15) 2_776 2_776
Au4 Au5 Au6 104.225(17) . 2_776
Pd1 Au5 Au6 57.784(12) . 2_776
S9 Au5 Au2 129.76(6) . 2_776
Au3 Au5 Au2 57.895(14) 2_776 2_776
Au4 Au5 Au2 61.508(15) . 2_776
Pd1 Au5 Au2 58.238(11) . 2_776
Au6 Au5 Au2 110.647(17) 2_776 2_776
S9 Au5 Au1 100.06(6) . .
Au3 Au5 Au1 110.789(16) 2_776 .
Au4 Au5 Au1 56.945(14) . .
Pd1 Au5 Au1 57.892(12) . .
Au6 Au5 Au1 55.886(13) 2_776 .
Au2 Au5 Au1 106.302(16) 2_776 .
S9 Au5 Au10 87.03(6) . 2_776
Au3 Au5 Au10 62.794(15) 2_776 2_776
Au4 Au5 Au10 170.270(17) . 2_776
Pd1 Au5 Au10 110.713(16) . 2_776
Au6 Au5 Au10 68.487(15) 2_776 2_776
Au2 Au5 Au10 114.116(17) 2_776 2_776
Au1 Au5 Au10 119.552(17) . 2_776
S9 Au5 Au9 86.55(6) . 2_776
Au3 Au5 Au9 66.071(14) 2_776 2_776
Au4 Au5 Au9 113.404(18) . 2_776
Pd1 Au5 Au9 113.999(15) . 2_776
Au6 Au5 Au9 127.906(16) 2_776 2_776
Au2 Au5 Au9 63.024(14) 2_776 2_776
Au1 Au5 Au9 169.155(16) . 2_776
Au10 Au5 Au9 69.048(15) 2_776 2_776
S9 Au5 Au12 45.55(6) . .
Au3 Au5 Au12 169.986(16) 2_776 .
Au4 Au5 Au12 62.001(15) . .
Pd1 Au5 Au12 111.042(14) . .
Au6 Au5 Au12 108.388(16) 2_776 .
Au2 Au5 Au12 116.812(17) 2_776 .
Au1 Au5 Au12 61.255(13) . .
Au10 Au5 Au12 125.698(16) 2_776 .
Au9 Au5 Au12 120.478(15) 2_776 .
S6 Au6 Au1 137.65(6) . 2_776
S6 Au6 Pd1 143.45(6) . .
Au1 Au6 Pd1 60.718(13) 2_776 .
S6 Au6 Au2 148.34(6) . 2_776
Au1 Au6 Au2 65.215(14) 2_776 2_776
Pd1 Au6 Au2 60.708(13) . 2_776
S6 Au6 Au5 98.23(6) . 2_776
Au1 Au6 Au5 62.843(14) 2_776 2_776
Pd1 Au6 Au5 58.793(12) . 2_776
Au2 Au6 Au5 113.323(18) 2_776 2_776
S6 Au6 Au8 87.06(6) . 2_776
Au1 Au6 Au8 120.646(16) 2_776 2_776
Pd1 Au6 Au8 109.978(15) . 2_776
Au2 Au6 Au8 61.620(14) 2_776 2_776
Au5 Au6 Au8 166.202(16) 2_776 2_776
S6 Au6 Au7 102.97(6) . 2_776
Au1 Au6 Au7 65.003(15) 2_776 2_776
Pd1 Au6 Au7 113.231(16) . 2_776
Au2 Au6 Au7 63.169(14) 2_776 2_776
Au5 Au6 Au7 121.639(16) 2_776 2_776
Au8 Au6 Au7 68.893(14) 2_776 2_776
S6 Au6 Au3 89.64(6) . .
Au1 Au6 Au3 104.274(17) 2_776 .
Pd1 Au6 Au3 54.040(12) . .
Au2 Au6 Au3 106.730(16) 2_776 .
Au5 Au6 Au3 53.285(13) 2_776 .
Au8 Au6 Au3 114.365(16) 2_776 .
Au7 Au6 Au3 167.239(16) 2_776 .
S6 Au6 Au4 113.64(6) . .
Au1 Au6 Au4 107.711(17) 2_776 .
Pd1 Au6 Au4 54.447(12) . .
Au2 Au6 Au4 57.972(13) 2_776 .
Au5 Au6 Au4 103.284(16) 2_776 .
Au8 Au6 Au4 62.974(14) 2_776 .
Au7 Au6 Au4 115.983(15) 2_776 .
Au3 Au6 Au4 59.089(13) . .
S2 Au7 S1 172.92(8) . .
S2 Au7 Au2 89.16(6) . .
S1 Au7 Au2 97.90(6) . .
S2 Au7 Au6 89.44(6) . 2_776
S1 Au7 Au6 95.34(6) . 2_776
Au2 Au7 Au6 52.353(13) . 2_776
S2 Au7 Au1 137.96(6) . .
S1 Au7 Au1 48.42(6) . .
Au2 Au7 Au1 56.287(13) . .
Au6 Au7 Au1 51.547(13) 2_776 .
S2 Au8 S3 172.60(9) . .
S2 Au8 Au2 90.81(6) . .
S3 Au8 Au2 96.16(6) . .
S2 Au8 Au6 89.45(6) . 2_776
S3 Au8 Au6 96.71(6) . 2_776
Au2 Au8 Au6 53.000(13) . 2_776
S2 Au8 Au4 142.49(6) . 2_776
S3 Au8 Au4 44.90(6) . 2_776
Au2 Au8 Au4 54.478(13) . 2_776
Au6 Au8 Au4 59.566(13) 2_776 2_776
S5 Au9 S4 173.57(8) . .
S5 Au9 Au5 92.34(6) . 2_776
S4 Au9 Au5 91.82(6) . 2_776
S5 Au9 Au2 136.93(6) . .
S4 Au9 Au2 49.39(6) . .
Au5 Au9 Au2 55.658(14) 2_776 .
S5 Au9 Au3 87.00(6) . .
S4 Au9 Au3 99.42(6) . .
Au5 Au9 Au3 51.423(12) 2_776 .
Au2 Au9 Au3 51.161(12) . .
S6 Au10 S5 171.52(9) . .
S6 Au10 Au3 94.12(6) . .
S5 Au10 Au3 91.06(6) . .
S6 Au10 Au5 94.99(6) . 2_776
S5 Au10 Au5 93.49(6) . 2_776
Au3 Au10 Au5 53.477(13) . 2_776
S7 Au11 S8 172.06(8) . .
S7 Au11 Au1 98.92(6) . .
S8 Au11 Au1 88.82(6) . .
S7 Au11 Au4 94.50(6) . .
S8 Au11 Au4 91.54(6) . .
Au1 Au11 Au4 52.982(14) . .
S7 Au11 Au3 46.16(6) . .
S8 Au11 Au3 141.77(6) . .
Au1 Au11 Au3 54.357(13) . .
Au4 Au11 Au3 59.606(13) . .
S8 Au12 S9 173.90(8) . .
S8 Au12 Au4 91.03(6) . .
S9 Au12 Au4 94.97(6) . .
S8 Au12 Au1 86.32(6) . .
S9 Au12 Au1 96.53(6) . .
Au4 Au12 Au1 51.725(13) . .
S8 Au12 Au5 137.15(6) . .
S9 Au12 Au5 47.80(6) . .
Au4 Au12 Au5 51.793(12) . .
Au1 Au12 Au5 55.201(12) . .
Au3 Pd1 Au3 180.0 . 2_776
Au3 Pd1 Au6 71.066(14) . .
Au3 Pd1 Au6 108.934(14) 2_776 .
Au3 Pd1 Au6 108.934(13) . 2_776
Au3 Pd1 Au6 71.065(13) 2_776 2_776
Au6 Pd1 Au6 180.0 . 2_776
Au3 Pd1 Au4 109.809(13) . 2_776
Au3 Pd1 Au4 70.191(12) 2_776 2_776
Au6 Pd1 Au4 108.815(13) . 2_776
Au6 Pd1 Au4 71.184(13) 2_776 2_776
Au3 Pd1 Au4 70.193(12) . .
Au3 Pd1 Au4 109.808(13) 2_776 .
Au6 Pd1 Au4 71.185(13) . .
Au6 Pd1 Au4 108.816(14) 2_776 .
Au4 Pd1 Au4 180.0 2_776 .
Au3 Pd1 Au1 116.872(14) . 2_776
Au3 Pd1 Au1 63.128(13) 2_776 2_776
Au6 Pd1 Au1 59.543(14) . 2_776
Au6 Pd1 Au1 120.456(14) 2_776 2_776
Au4 Pd1 Au1 59.112(13) 2_776 2_776
Au4 Pd1 Au1 120.887(13) . 2_776
Au3 Pd1 Au1 63.128(13) . .
Au3 Pd1 Au1 116.872(12) 2_776 .
Au6 Pd1 Au1 120.456(14) . .
Au6 Pd1 Au1 59.545(14) 2_776 .
Au4 Pd1 Au1 120.889(13) 2_776 .
Au4 Pd1 Au1 59.112(13) . .
Au1 Pd1 Au1 180.0 2_776 .
Au3 Pd1 Au2 59.918(13) . .
Au3 Pd1 Au2 120.081(13) 2_776 .
Au6 Pd1 Au2 120.340(13) . .
Au6 Pd1 Au2 59.660(13) 2_776 .
Au4 Pd1 Au2 63.518(13) 2_776 .
Au4 Pd1 Au2 116.484(12) . .
Au1 Pd1 Au2 115.596(12) 2_776 .
Au1 Pd1 Au2 64.405(12) . .
Au3 Pd1 Au2 120.082(13) . 2_776
Au3 Pd1 Au2 59.919(13) 2_776 2_776
Au6 Pd1 Au2 59.661(13) . 2_776
Au6 Pd1 Au2 120.339(13) 2_776 2_776
Au4 Pd1 Au2 116.483(12) 2_776 2_776
Au4 Pd1 Au2 63.515(13) . 2_776
Au1 Pd1 Au2 64.406(12) 2_776 2_776
Au1 Pd1 Au2 115.594(12) . 2_776
Au2 Pd1 Au2 179.999(11) . 2_776
Au3 Pd1 Au5 59.741(13) . 2_776
Au3 Pd1 Au5 120.259(13) 2_776 2_776
Au6 Pd1 Au5 63.423(13) . 2_776
Au6 Pd1 Au5 116.576(12) 2_776 2_776
Au4 Pd1 Au5 59.885(12) 2_776 2_776
Au4 Pd1 Au5 120.116(12) . 2_776
Au1 Pd1 Au5 64.115(12) 2_776 2_776
Au1 Pd1 Au5 115.885(11) . 2_776
Au2 Pd1 Au5 63.515(12) . 2_776
Au2 Pd1 Au5 116.486(13) 2_776 2_776
Au3 Pd1 Au5 120.260(12) . .
Au3 Pd1 Au5 59.741(12) 2_776 .
Au6 Pd1 Au5 116.578(13) . .
Au6 Pd1 Au5 63.423(13) 2_776 .
Au4 Pd1 Au5 120.115(12) 2_776 .
Au4 Pd1 Au5 59.885(13) . .
Au1 Pd1 Au5 115.885(12) 2_776 .
Au1 Pd1 Au5 64.115(12) . .
Au2 Pd1 Au5 116.485(13) . .
Au2 Pd1 Au5 63.514(13) 2_776 .
Au5 Pd1 Au5 180.0 2_776 .
C1A S1 Au7 101.3(3) . .
C1A S1 Au1 109.4(3) . .
Au7 S1 Au1 85.10(7) . .
C2A S2 Au7 104.1(3) . .
C2A S2 Au8 103.5(3) . .
Au7 S2 Au8 101.28(9) . .
C3A S3 Au8 102.4(3) . .
C3A S3 Au4 102.1(3) . 2_776
Au8 S3 Au4 91.12(8) . 2_776
C4A S4 Au9 107.9(3) . .
C4A S4 Au2 113.6(3) . .
Au9 S4 Au2 84.46(8) . .
C5A S5 Au9 105.6(3) . .
C5A S5 Au10 104.7(3) . .
Au9 S5 Au10 99.51(9) . .
C6A S6 Au10 103.0(3) . .
C6A S6 Au6 105.2(3) . .
Au10 S6 Au6 93.32(9) . .
C7A S7 Au11 106.6(3) . .
C7A S7 Au3 103.3(3) . .
Au11 S7 Au3 89.27(8) . .
C8A S8 Au12 106.6(3) . .
C8A S8 Au11 103.4(3) . .
Au12 S8 Au11 101.39(9) . .
C9A S9 Au12 104.0(3) . .
C9A S9 Au5 108.8(3) . .
Au12 S9 Au5 86.64(8) . .
C1B C1A S1 116.6(6) . .
C1C C1B C1A 112.3(7) . .
C1D C1C C1H 120.0 . .
C1D C1C C1B 120.2(5) . .
C1H C1C C1B 119.8(5) . .
C1C C1D C1E 120.0 . .
C1F C1E C1D 120.0 . .
C1G C1F C1E 120.0 . .
C1F C1G C1H 120.0 . .
C1G C1H C1C 120.0 . .
C2B C2A S2 109.3(7) . .
C2A C2B C2C 114.2(8) . .
C2D C2C C2H 120.0 . .
C2D C2C C2B 119.7(6) . .
C2H C2C C2B 120.3(6) . .
C2E C2D C2C 120.0 . .
C2D C2E C2F 120.0 . .
C2E C2F C2G 120.0 . .
C2H C2G C2F 120.0 . .
C2G C2H C2C 120.0 . .
C3B C3A S3 112.0(7) . .
C3C C3B C3A 113.5(8) . .
C3D C3C C3H 120.0 . .
C3D C3C C3B 120.5(7) . .
C3H C3C C3B 119.5(7) . .
C3E C3D C3C 120.0 . .
C3D C3E C3F 120.0 . .
C3G C3F C3E 120.0 . .
C3F C3G C3H 120.0 . .
C3G C3H C3C 120.0 . .
C4B C4A S4 109.0(6) . .
C4C C4B C4A 112.6(7) . .
C4D C4C C4H 120.0 . .
C4D C4C C4B 120.6(6) . .
C4H C4C C4B 119.4(6) . .
C4C C4D C4E 120.0 . .
C4F C4E C4D 120.0 . .
C4E C4F C4G 120.0 . .
C4F C4G C4H 120.0 . .
C4G C4H C4C 120.0 . .
C5B C5A S5 110.1(7) . .
C5A C5B C5C 114.9(7) . .
C5D C5C C5H 120.0 . .
C5D C5C C5B 119.6(5) . .
C5H C5C C5B 120.3(5) . .
C5E C5D C5C 120.0 . .
C5F C5E C5D 120.0 . .
C5E C5F C5G 120.0 . .
C5F C5G C5H 120.0 . .
C5G C5H C5C 120.0 . .
C6B C6A S6 111.6(7) . .
C6C C6B C6A 111.1(7) . .
C6D C6C C6H 120.0 . .
C6D C6C C6B 119.5(6) . .
C6H C6C C6B 120.5(6) . .
C6C C6D C6E 120.0 . .
C6F C6E C6D 120.0 . .
C6E C6F C6G 120.0 . .
C6H C6G C6F 120.0 . .
C6G C6H C6C 120.0 . .
C7B C7A S7 115.2(6) . .
C7A C7B C7C 115.9(7) . .
C7D C7C C7H 120.0 . .
C7D C7C C7B 121.6(5) . .
C7H C7C C7B 118.3(5) . .
C7C C7D C7E 120.0 . .
C7F C7E C7D 120.0 . .
C7G C7F C7E 120.0 . .
C7F C7G C7H 120.0 . .
C7G C7H C7C 120.0 . .
C8B C8A S8 110.8(7) . .
C8A C8B C8C 111.3(8) . .
C8D C8C C8H 120.0 . .
C8D C8C C8B 120.5(6) . .
C8H C8C C8B 119.5(6) . .
C8E C8D C8C 120.0 . .
C8D C8E C8F 120.0 . .
C8E C8F C8G 120.0 . .
C8H C8G C8F 120.0 . .
C8G C8H C8C 120.0 . .
C9B C9A S9 110.2(6) . .
C9C C9B C9A 112.7(8) . .
C9D C9C C9H 120.0 . .
C9D C9C C9B 120.0(7) . .
C9H C9C C9B 119.9(7) . .
C9C C9D C9E 120.0 . .
C9F C9E C9D 120.0 . .
C9G C9F C9E 120.0 . .
C9F C9G C9H 120.0 . .
C9G C9H C9C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.400(2) .
Au1 Au4 2.7453(6) .
Au1 Au6 2.7622(6) 2_776
Au1 Pd1 2.7949(5) .
Au1 Au3 2.8968(6) .
Au1 Au5 2.9685(6) .
Au1 Au2 2.9803(6) .
Au1 Au11 3.0586(6) .
Au1 Au12 3.1696(6) .
Au1 Au7 3.1968(6) .
Au2 S4 2.425(2) .
Au2 Au3 2.7651(6) .
Au2 Au6 2.7685(6) 2_776
Au2 Pd1 2.7976(4) .
Au2 Au4 2.9308(6) 2_776
Au2 Au5 2.9451(6) 2_776
Au2 Au8 3.0499(6) .
Au2 Au7 3.1200(6) .
Au2 Au9 3.1788(6) .
Au3 S7 2.359(2) .
Au3 Pd1 2.7384(4) .
Au3 Au5 2.7578(6) 2_776
Au3 Au10 3.0521(6) .
Au3 Au4 3.1674(6) .
Au3 Au6 3.2000(6) .
Au3 Au9 3.2244(6) .
Au3 Au11 3.2700(6) .
Au4 S3 2.351(2) 2_776
Au4 Pd1 2.7704(4) .
Au4 Au5 2.7794(6) .
Au4 Au11 3.0955(6) .
Au4 Au12 3.1231(6) .
Au4 Au6 3.2232(6) .
Au4 Au8 3.3301(7) 2_776
Au5 S9 2.402(2) .
Au5 Pd1 2.7980(4) .
Au5 Au6 2.9257(6) 2_776
Au5 Au10 3.0772(6) 2_776
Au5 Au9 3.1292(5) 2_776
Au5 Au12 3.2365(6) .
Au6 S6 2.343(2) .
Au6 Pd1 2.7677(5) .
Au6 Au8 3.1514(6) 2_776
Au6 Au7 3.1553(6) 2_776
Au7 S2 2.305(2) .
Au7 S1 2.326(2) .
Au8 S2 2.309(2) .
Au8 S3 2.313(2) .
Au9 S5 2.299(2) .
Au9 S4 2.303(2) .
Au10 S6 2.304(2) .
Au10 S5 2.309(2) .
Au11 S7 2.295(2) .
Au11 S8 2.313(2) .
Au12 S8 2.303(2) .
Au12 S9 2.314(2) .
S1 C1A 1.823(8) .
S2 C2A 1.833(9) .
S3 C3A 1.835(9) .
S4 C4A 1.837(9) .
S5 C5A 1.843(9) .
S6 C6A 1.817(9) .
S7 C7A 1.821(9) .
S8 C8A 1.834(10) .
S9 C9A 1.834(9) .
C1A C1B 1.522(12) .
C1B C1C 1.507(9) .
C1C C1D 1.3900 .
C1C C1H 1.3900 .
C1D C1E 1.3900 .
C1E C1F 1.3900 .
C1F C1G 1.3900 .
C1G C1H 1.3900 .
C2A C2B 1.516(13) .
C2B C2C 1.521(11) .
C2C C2D 1.3900 .
C2C C2H 1.3900 .
C2D C2E 1.3900 .
C2E C2F 1.3900 .
C2F C2G 1.3900 .
C2G C2H 1.3900 .
C3A C3B 1.534(13) .
C3B C3C 1.516(11) .
C3C C3D 1.3900 .
C3C C3H 1.3900 .
C3D C3E 1.3900 .
C3E C3F 1.3900 .
C3F C3G 1.3900 .
C3G C3H 1.3900 .
C4A C4B 1.538(13) .
C4B C4C 1.514(10) .
C4C C4D 1.3900 .
C4C C4H 1.3900 .
C4D C4E 1.3900 .
C4E C4F 1.3900 .
C4F C4G 1.3900 .
C4G C4H 1.3900 .
C5A C5B 1.524(13) .
C5B C5C 1.524(10) .
C5C C5D 1.3900 .
C5C C5H 1.3900 .
C5D C5E 1.3900 .
C5E C5F 1.3900 .
C5F C5G 1.3900 .
C5G C5H 1.3900 .
C6A C6B 1.563(13) .
C6B C6C 1.510(11) .
C6C C6D 1.3900 .
C6C C6H 1.3900 .
C6D C6E 1.3900 .
C6E C6F 1.3900 .
C6F C6G 1.3900 .
C6G C6H 1.3900 .
C7A C7B 1.508(12) .
C7B C7C 1.529(9) .
C7C C7D 1.3900 .
C7C C7H 1.3900 .
C7D C7E 1.3900 .
C7E C7F 1.3900 .
C7F C7G 1.3900 .
C7G C7H 1.3900 .
C8A C8B 1.518(13) .
C8B C8C 1.533(12) .
C8C C8D 1.3900 .
C8C C8H 1.3900 .
C8D C8E 1.3900 .
C8E C8F 1.3900 .
C8F C8G 1.3900 .
C8G C8H 1.3900 .
C9A C9B 1.533(12) .
C9B C9C 1.498(11) .
C9C C9D 1.3900 .
C9C C9H 1.3900 .
C9D C9E 1.3900 .
C9E C9F 1.3900 .
C9F C9G 1.3900 .
C9G C9H 1.3900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333845
