#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/48/4124877.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_4124877
loop_
_publ_author_name
'Chen, Yuxiang'
'Liu, Chong'
'Tang, Qing'
'Zeng, Chenjie'
'Higaki, Tatsuya'
'Das, Anindita'
'Jiang, De-En'
'Rosi, Nathaniel L.'
'Jin, Rongchao'
_publ_section_title
;
 Isomerism in Au28(SR)20 Nanocluster and Stable Structures.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1482
_journal_page_last               1485
_journal_paper_doi               10.1021/jacs.5b12094
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C120 H220 Au28 S20'
_chemical_formula_weight         7819.22
_chemical_name_common            Au28(SC6H11)20
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 96.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1560(6)
_cell_length_b                   26.5424(9)
_cell_length_c                   21.8954(7)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      52.058
_cell_measurement_theta_min      2.594
_cell_volume                     9901.0(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45403
_diffrn_reflns_theta_full        52.14
_diffrn_reflns_theta_max         52.14
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    40.067
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.0711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         9.885
_refine_diff_density_min         -2.720
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11081
_refine_ls_number_restraints     792
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1952P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3335
_reflns_number_gt                5313
_reflns_number_total             11081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12094_si_002.cif
_cod_data_source_block           lcau0825_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124877.cif.
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4124877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.49863(12) 0.74944(7) 0.32886(9) 0.0473(6) Uani 1 1 d .
Au2 Au 0.58664(12) 0.81927(7) 0.24197(9) 0.0462(6) Uani 1 1 d .
Au3 Au 0.66077(13) 0.74408(8) 0.18550(9) 0.0526(6) Uani 1 1 d .
Au4 Au 0.49868(13) 0.74965(8) 0.48412(9) 0.0533(6) Uani 1 1 d .
Au5 Au 0.41334(13) 0.81752(7) 0.38500(9) 0.0486(6) Uani 1 1 d .
Au6 Au 0.65721(13) 0.75547(8) 0.34664(9) 0.0526(6) Uani 1 1 d .
Au7 Au 0.58219(13) 0.84653(7) 0.39651(9) 0.0524(6) Uani 1 1 d .
Au8 Au 0.41392(14) 0.68013(7) 0.22490(9) 0.0550(7) Uani 1 1 d .
Au9 Au 0.58300(14) 0.68138(7) 0.40127(9) 0.0549(7) Uani 1 1 d .
Au10 Au 0.41427(15) 0.65317(8) 0.38019(10) 0.0599(7) Uani 1 1 d .
Au11 Au 0.41842(16) 0.85223(8) 0.54456(9) 0.0639(7) Uani 1 1 d .
Au12 Au 0.49867(16) 0.75041(9) 0.63992(11) 0.0701(8) Uani 1 1 d .
Au13 Au 0.57802(17) 0.64765(8) 0.55977(10) 0.0710(8) Uani 1 1 d .
Au14 Au 0.80074(16) 0.74912(10) 0.28167(11) 0.0789(8) Uani 1 1 d .
S1 S 0.5845(8) 0.8180(5) 0.4966(5) 0.057(4) Uani 1 1 d .
S2 S 0.3559(9) 0.8727(5) 0.4506(6) 0.064(4) Uani 1 1 d .
S3 S 0.5879(8) 0.8903(4) 0.3073(5) 0.056(4) Uani 1 1 d .
S4 S 0.6394(10) 0.6260(5) 0.4762(6) 0.075(5) Uani 1 1 d .
S5 S 0.4807(10) 0.8353(5) 0.6423(6) 0.078(5) Uani 1 1 d .
S6 S 0.5201(11) 0.6649(5) 0.6459(6) 0.079(5) Uani 1 1 d .
S7 S 0.4105(10) 0.6092(5) 0.2884(6) 0.076(5) Uani 1 1 d .
S8 S 0.7918(8) 0.7691(6) 0.3833(8) 0.088(5) Uani 1 1 d .
S9 S 0.7992(9) 0.7290(6) 0.1785(8) 0.083(5) Uani 1 1 d .
S10 S 0.4113(9) 0.6824(4) 0.4797(5) 0.057(4) Uani 1 1 d .
C1 C 0.686(3) 0.8002(18) 0.517(2) 0.093(13) Uani 1 1 d DU
H1 H 0.7022 0.7761 0.4869 0.112 Uiso 1 1 calc R
C2 C 0.690(2) 0.775(2) 0.580(2) 0.101(14) Uani 1 1 d DU
H2A H 0.6685 0.7983 0.6092 0.121 Uiso 1 1 calc R
H2B H 0.6577 0.7447 0.5774 0.121 Uiso 1 1 calc R
C3 C 0.774(3) 0.7622(18) 0.604(2) 0.109(14) Uani 1 1 d DU
H3A H 0.7939 0.7374 0.5764 0.130 Uiso 1 1 calc R
H3B H 0.7759 0.7471 0.6448 0.130 Uiso 1 1 calc R
C4 C 0.825(3) 0.809(2) 0.607(2) 0.111(14) Uani 1 1 d DU
H4A H 0.8080 0.8325 0.6370 0.133 Uiso 1 1 calc R
H4B H 0.8798 0.7995 0.6207 0.133 Uiso 1 1 calc R
C5 C 0.821(2) 0.834(2) 0.545(2) 0.097(13) Uani 1 1 d DU
H5A H 0.8429 0.8116 0.5155 0.117 Uiso 1 1 calc R
H5B H 0.8523 0.8651 0.5480 0.117 Uiso 1 1 calc R
C6 C 0.737(3) 0.8469(17) 0.520(2) 0.099(13) Uani 1 1 d DU
H6A H 0.7163 0.8719 0.5473 0.118 Uiso 1 1 calc R
H6B H 0.7351 0.8616 0.4792 0.118 Uiso 1 1 calc R
C7 C 0.397(4) 0.9373(12) 0.4340(17) 0.103(14) Uani 1 1 d DU
H7 H 0.4541 0.9355 0.4483 0.123 Uiso 1 1 calc R
C8 C 0.392(4) 0.9497(13) 0.3682(17) 0.102(14) Uani 1 1 d DU
H8A H 0.3365 0.9482 0.3505 0.122 Uiso 1 1 calc R
H8B H 0.4206 0.9244 0.3473 0.122 Uiso 1 1 calc R
C9 C 0.423(4) 1.0000(14) 0.357(2) 0.111(14) Uani 1 1 d DU
H9A H 0.4804 0.9996 0.3669 0.133 Uiso 1 1 calc R
H9B H 0.4118 1.0080 0.3129 0.133 Uiso 1 1 calc R
C10 C 0.390(4) 1.0397(13) 0.3930(19) 0.111(14) Uani 1 1 d DU
H10A H 0.4173 1.0715 0.3874 0.134 Uiso 1 1 calc R
H10B H 0.3345 1.0444 0.3775 0.134 Uiso 1 1 calc R
C11 C 0.397(4) 1.0277(13) 0.4590(18) 0.109(14) Uani 1 1 d DU
H11A H 0.3676 1.0529 0.4800 0.131 Uiso 1 1 calc R
H11B H 0.4519 1.0296 0.4763 0.131 Uiso 1 1 calc R
C12 C 0.366(4) 0.9771(13) 0.4711(18) 0.106(14) Uani 1 1 d DU
H12A H 0.3792 0.9691 0.5148 0.127 Uiso 1 1 calc R
H12B H 0.3086 0.9776 0.4624 0.127 Uiso 1 1 calc R
C13 C 0.684(3) 0.924(2) 0.313(4) 0.18(2) Uani 1 1 d DU
H13 H 0.6801 0.9464 0.2769 0.214 Uiso 1 1 calc R
C14 C 0.751(3) 0.894(2) 0.309(4) 0.18(2) Uani 1 1 d DU
H14A H 0.7442 0.8755 0.2704 0.220 Uiso 1 1 calc R
H14B H 0.7557 0.8695 0.3428 0.220 Uiso 1 1 calc R
C15 C 0.821(3) 0.923(2) 0.312(3) 0.19(2) Uani 1 1 d DU
H15A H 0.8199 0.9433 0.2750 0.226 Uiso 1 1 calc R
H15B H 0.8658 0.9002 0.3144 0.226 Uiso 1 1 calc R
C16 C 0.830(3) 0.955(2) 0.364(4) 0.19(2) Uani 1 1 d DU
H16A H 0.8395 0.9347 0.4018 0.226 Uiso 1 1 calc R
H16B H 0.8752 0.9770 0.3622 0.226 Uiso 1 1 calc R
C17 C 0.762(3) 0.985(2) 0.368(4) 0.19(2) Uani 1 1 d DU
H17A H 0.7689 1.0040 0.4072 0.224 Uiso 1 1 calc R
H17B H 0.7581 1.0102 0.3348 0.224 Uiso 1 1 calc R
C18 C 0.692(3) 0.957(2) 0.365(3) 0.17(2) Uani 1 1 d DU
H18A H 0.6475 0.9800 0.3618 0.210 Uiso 1 1 calc R
H18B H 0.6923 0.9371 0.4023 0.210 Uiso 1 1 calc R
C19 C 0.591(4) 0.5615(13) 0.4550(17) 0.094(13) Uani 1 1 d DU
H19 H 0.5338 0.5617 0.4565 0.113 Uiso 1 1 calc R
C20 C 0.613(4) 0.5498(12) 0.3911(16) 0.095(13) Uani 1 1 d DU
H20A H 0.6705 0.5500 0.3915 0.114 Uiso 1 1 calc R
H20B H 0.5909 0.5752 0.3616 0.114 Uiso 1 1 calc R
C21 C 0.580(4) 0.4978(13) 0.3731(17) 0.106(14) Uani 1 1 d DU
H21A H 0.5238 0.4968 0.3763 0.127 Uiso 1 1 calc R
H21B H 0.5886 0.4899 0.3306 0.127 Uiso 1 1 calc R
C22 C 0.624(4) 0.4601(13) 0.4173(17) 0.104(13) Uani 1 1 d DU
H22A H 0.6804 0.4636 0.4173 0.124 Uiso 1 1 calc R
H22B H 0.6085 0.4256 0.4051 0.124 Uiso 1 1 calc R
C23 C 0.600(4) 0.4716(13) 0.4811(17) 0.102(13) Uani 1 1 d DU
H23A H 0.5432 0.4716 0.4801 0.122 Uiso 1 1 calc R
H23B H 0.6223 0.4461 0.5107 0.122 Uiso 1 1 calc R
C24 C 0.634(4) 0.5235(14) 0.4993(16) 0.104(13) Uani 1 1 d DU
H24A H 0.6250 0.5314 0.5417 0.124 Uiso 1 1 calc R
H24B H 0.6902 0.5243 0.4965 0.124 Uiso 1 1 calc R
C25 C 0.411(2) 0.8470(13) 0.701(3) 0.093(12) Uani 1 1 d DU
H25 H 0.4344 0.8371 0.7430 0.111 Uiso 1 1 calc R
C26 C 0.389(3) 0.9018(13) 0.699(3) 0.101(13) Uani 1 1 d DU
H26A H 0.4354 0.9225 0.7109 0.122 Uiso 1 1 calc R
H26B H 0.3670 0.9111 0.6573 0.122 Uiso 1 1 calc R
C27 C 0.329(3) 0.9113(15) 0.743(2) 0.109(14) Uani 1 1 d DU
H27A H 0.3512 0.9029 0.7846 0.131 Uiso 1 1 calc R
H27B H 0.3145 0.9470 0.7416 0.131 Uiso 1 1 calc R
C28 C 0.257(2) 0.8799(16) 0.725(3) 0.118(14) Uani 1 1 d DU
H28A H 0.2330 0.8900 0.6839 0.142 Uiso 1 1 calc R
H28B H 0.2192 0.8856 0.7541 0.142 Uiso 1 1 calc R
C29 C 0.278(3) 0.8252(15) 0.724(3) 0.119(14) Uani 1 1 d DU
H29A H 0.2313 0.8052 0.7114 0.143 Uiso 1 1 calc R
H29B H 0.2994 0.8146 0.7658 0.143 Uiso 1 1 calc R
C30 C 0.338(3) 0.8160(14) 0.681(3) 0.106(14) Uani 1 1 d DU
H30A H 0.3171 0.8255 0.6391 0.127 Uiso 1 1 calc R
H30B H 0.3522 0.7802 0.6810 0.127 Uiso 1 1 calc R
C31 C 0.588(2) 0.6532(12) 0.723(2) 0.074(12) Uani 1 1 d DU
H31 H 0.5648 0.6617 0.7606 0.088 Uiso 1 1 calc R
C32 C 0.659(2) 0.6836(14) 0.712(2) 0.094(13) Uani 1 1 d DU
H32A H 0.6827 0.6710 0.6763 0.113 Uiso 1 1 calc R
H32B H 0.6454 0.7192 0.7052 0.113 Uiso 1 1 calc R
C33 C 0.713(3) 0.6769(14) 0.770(2) 0.113(15) Uani 1 1 d DU
H33A H 0.7576 0.7002 0.7712 0.136 Uiso 1 1 calc R
H33B H 0.6857 0.6825 0.8059 0.136 Uiso 1 1 calc R
C34 C 0.740(2) 0.6237(15) 0.767(3) 0.123(15) Uani 1 1 d DU
H34A H 0.7588 0.6164 0.7274 0.148 Uiso 1 1 calc R
H34B H 0.7831 0.6171 0.8000 0.148 Uiso 1 1 calc R
C35 C 0.670(3) 0.5928(15) 0.776(2) 0.111(15) Uani 1 1 d DU
H35A H 0.6464 0.6043 0.8119 0.133 Uiso 1 1 calc R
H35B H 0.6847 0.5572 0.7813 0.133 Uiso 1 1 calc R
C36 C 0.616(3) 0.6002(12) 0.719(2) 0.091(13) Uani 1 1 d DU
H36A H 0.5714 0.5767 0.7169 0.110 Uiso 1 1 calc R
H36B H 0.6427 0.5953 0.6821 0.110 Uiso 1 1 calc R
C37 C 0.322(3) 0.577(2) 0.277(4) 0.18(2) Uani 1 1 d DU
H37 H 0.3226 0.5553 0.2402 0.212 Uiso 1 1 calc R
C38 C 0.310(3) 0.543(2) 0.332(3) 0.18(2) Uani 1 1 d DU
H38A H 0.3546 0.5195 0.3402 0.213 Uiso 1 1 calc R
H38B H 0.3078 0.5634 0.3691 0.213 Uiso 1 1 calc R
C39 C 0.233(4) 0.513(2) 0.318(4) 0.18(2) Uani 1 1 d DU
H39A H 0.2260 0.4905 0.3529 0.220 Uiso 1 1 calc R
H39B H 0.2361 0.4914 0.2817 0.220 Uiso 1 1 calc R
C40 C 0.163(3) 0.549(2) 0.306(4) 0.19(2) Uani 1 1 d DU
H40A H 0.1602 0.5702 0.3430 0.225 Uiso 1 1 calc R
H40B H 0.1144 0.5305 0.2979 0.225 Uiso 1 1 calc R
C41 C 0.175(3) 0.583(2) 0.251(3) 0.19(2) Uani 1 1 d DU
H41A H 0.1780 0.5626 0.2141 0.228 Uiso 1 1 calc R
H41B H 0.1309 0.6066 0.2426 0.228 Uiso 1 1 calc R
C42 C 0.252(3) 0.614(2) 0.265(4) 0.18(2) Uani 1 1 d DU
H42A H 0.2597 0.6357 0.2303 0.217 Uiso 1 1 calc R
H42B H 0.2493 0.6349 0.3014 0.217 Uiso 1 1 calc R
C43 C 0.828(3) 0.7133(16) 0.424(2) 0.109(15) Uani 1 1 d DU
H43 H 0.8038 0.7109 0.4626 0.131 Uiso 1 1 calc R
C44 C 0.919(3) 0.7186(18) 0.440(3) 0.124(16) Uani 1 1 d DU
H44A H 0.9439 0.7188 0.4020 0.149 Uiso 1 1 calc R
H44B H 0.9309 0.7504 0.4616 0.149 Uiso 1 1 calc R
C45 C 0.949(3) 0.6734(19) 0.481(3) 0.148(18) Uani 1 1 d DU
H45A H 1.0058 0.6768 0.4929 0.177 Uiso 1 1 calc R
H45B H 0.9232 0.6731 0.5187 0.177 Uiso 1 1 calc R
C46 C 0.931(3) 0.6237(18) 0.445(3) 0.156(18) Uani 1 1 d DU
H46A H 0.9581 0.6239 0.4078 0.188 Uiso 1 1 calc R
H46B H 0.9510 0.5950 0.4704 0.188 Uiso 1 1 calc R
C47 C 0.842(3) 0.6185(17) 0.427(3) 0.141(17) Uani 1 1 d DU
H47A H 0.8151 0.6174 0.4644 0.169 Uiso 1 1 calc R
H47B H 0.8302 0.5870 0.4044 0.169 Uiso 1 1 calc R
C48 C 0.811(3) 0.6638(17) 0.387(2) 0.127(16) Uani 1 1 d DU
H48A H 0.7543 0.6603 0.3745 0.153 Uiso 1 1 calc R
H48B H 0.8371 0.6648 0.3492 0.153 Uiso 1 1 calc R
C49 C 0.839(3) 0.7830(15) 0.147(3) 0.102(13) Uani 1 1 d DU
H49 H 0.8227 0.7828 0.1020 0.122 Uiso 1 1 calc R
C50 C 0.816(3) 0.8328(16) 0.172(3) 0.095(13) Uani 1 1 d DU
H50A H 0.8327 0.8343 0.2161 0.114 Uiso 1 1 calc R
H50B H 0.7588 0.8364 0.1652 0.114 Uiso 1 1 calc R
C51 C 0.854(3) 0.8748(16) 0.140(3) 0.110(14) Uani 1 1 d DU
H51A H 0.8360 0.8739 0.0957 0.132 Uiso 1 1 calc R
H51B H 0.8385 0.9074 0.1559 0.132 Uiso 1 1 calc R
C52 C 0.942(2) 0.8693(17) 0.150(3) 0.127(15) Uani 1 1 d DU
H52A H 0.9662 0.8966 0.1293 0.152 Uiso 1 1 calc R
H52B H 0.9595 0.8717 0.1943 0.152 Uiso 1 1 calc R
C53 C 0.965(3) 0.8195(18) 0.126(3) 0.134(15) Uani 1 1 d DU
H53A H 1.0224 0.8159 0.1338 0.161 Uiso 1 1 calc R
H53B H 0.9499 0.8180 0.0816 0.161 Uiso 1 1 calc R
C54 C 0.927(3) 0.7773(16) 0.157(3) 0.119(14) Uani 1 1 d DU
H54A H 0.9446 0.7775 0.2010 0.143 Uiso 1 1 calc R
H54B H 0.9416 0.7450 0.1400 0.143 Uiso 1 1 calc R
C55 C 0.313(3) 0.702(2) 0.474(3) 0.156(19) Uani 1 1 d DU
H55 H 0.2995 0.7243 0.4382 0.187 Uiso 1 1 calc R
C56 C 0.260(3) 0.6550(19) 0.472(3) 0.16(2) Uani 1 1 d DU
H56A H 0.2814 0.6307 0.5029 0.186 Uiso 1 1 calc R
H56B H 0.2582 0.6389 0.4313 0.186 Uiso 1 1 calc R
C57 C 0.175(3) 0.670(2) 0.483(3) 0.16(2) Uani 1 1 d DU
H57A H 0.1518 0.6915 0.4502 0.197 Uiso 1 1 calc R
H57B H 0.1431 0.6391 0.4838 0.197 Uiso 1 1 calc R
C58 C 0.177(3) 0.697(2) 0.546(3) 0.17(2) Uani 1 1 d DU
H58A H 0.1233 0.7081 0.5511 0.208 Uiso 1 1 calc R
H58B H 0.1945 0.6740 0.5792 0.208 Uiso 1 1 calc R
C59 C 0.231(3) 0.743(2) 0.549(3) 0.17(2) Uani 1 1 d DU
H59A H 0.2337 0.7582 0.5904 0.203 Uiso 1 1 calc R
H59B H 0.2088 0.7687 0.5195 0.203 Uiso 1 1 calc R
C60 C 0.315(3) 0.730(2) 0.535(3) 0.15(2) Uani 1 1 d DU
H60A H 0.3401 0.7091 0.5687 0.182 Uiso 1 1 calc R
H60B H 0.3452 0.7611 0.5339 0.182 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'
S S 0.3331 0.5567 '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'
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
Au6 Au1 Au9 59.76(8) . .
Au6 Au1 Au5 118.86(9) . .
Au9 Au1 Au5 117.35(9) . .
Au6 Au1 Au3 178.34(10) . 2_655
Au9 Au1 Au3 119.59(10) . 2_655
Au5 Au1 Au3 59.86(7) . 2_655
Au6 Au1 Au8 60.48(8) . 2_655
Au9 Au1 Au8 61.27(8) . 2_655
Au5 Au1 Au8 178.60(10) . 2_655
Au3 Au1 Au8 120.77(9) 2_655 2_655
Au6 Au1 Au2 120.26(10) . 2_655
Au9 Au1 Au2 178.79(11) . 2_655
Au5 Au1 Au2 61.50(7) . 2_655
Au3 Au1 Au2 60.35(7) 2_655 2_655
Au8 Au1 Au2 119.89(9) 2_655 2_655
Au6 Au1 Au8 120.62(9) . .
Au9 Au1 Au8 101.71(9) . .
Au5 Au1 Au8 119.35(9) . .
Au3 Au1 Au8 60.87(7) 2_655 .
Au8 Au1 Au8 61.57(9) 2_655 .
Au2 Au1 Au8 79.34(7) 2_655 .
Au6 Au1 Au2 60.61(7) . .
Au9 Au1 Au2 118.87(9) . .
Au5 Au1 Au2 101.75(8) . .
Au3 Au1 Au2 120.38(8) 2_655 .
Au8 Au1 Au2 79.04(8) 2_655 .
Au2 Au1 Au2 61.46(9) 2_655 .
Au8 Au1 Au2 96.89(8) . .
Au6 Au1 Au10 118.97(9) . .
Au9 Au1 Au10 59.67(7) . .
Au5 Au1 Au10 94.73(9) . .
Au3 Au1 Au10 60.62(7) 2_655 .
Au8 Au1 Au10 84.70(8) 2_655 .
Au2 Au1 Au10 120.46(9) 2_655 .
Au8 Au1 Au10 66.31(7) . .
Au2 Au1 Au10 160.93(9) . .
Au6 Au1 Au7 60.11(7) . .
Au9 Au1 Au7 94.94(8) . .
Au5 Au1 Au7 59.54(7) . .
Au3 Au1 Au7 118.80(9) 2_655 .
Au8 Au1 Au7 120.01(9) 2_655 .
Au2 Au1 Au7 84.13(7) 2_655 .
Au8 Au1 Au7 160.48(9) . .
Au2 Au1 Au7 65.80(6) . .
Au10 Au1 Au7 132.15(8) . .
S3 Au2 Au1 148.4(4) . 2_655
S3 Au2 Au3 151.9(4) . .
Au1 Au2 Au3 59.65(7) 2_655 .
S3 Au2 Au5 128.1(3) . 2_655
Au1 Au2 Au5 58.90(7) 2_655 2_655
Au3 Au2 Au5 58.78(7) . 2_655
S3 Au2 Au6 90.8(3) . .
Au1 Au2 Au6 101.11(8) 2_655 .
Au3 Au2 Au6 76.44(8) . .
Au5 Au2 Au6 135.20(9) 2_655 .
S3 Au2 Au2 82.5(3) . 2_655
Au1 Au2 Au2 66.35(7) 2_655 2_655
Au3 Au2 Au2 124.45(7) . 2_655
Au5 Au2 Au2 103.37(10) 2_655 2_655
Au6 Au2 Au2 103.01(9) . 2_655
S3 Au2 Au1 94.3(3) . .
Au1 Au2 Au1 71.46(9) 2_655 .
Au3 Au2 Au1 97.15(8) . .
Au5 Au2 Au1 130.36(9) 2_655 .
Au6 Au2 Au1 52.12(6) . .
Au2 Au2 Au1 52.19(6) 2_655 .
S9 Au3 Au5 118.6(4) . 2_655
S9 Au3 Au1 168.0(4) . 2_655
Au5 Au3 Au1 59.88(7) 2_655 2_655
S9 Au3 Au2 131.1(4) . .
Au5 Au3 Au2 61.38(7) 2_655 .
Au1 Au3 Au2 60.00(7) 2_655 .
S9 Au3 Au8 116.4(4) . 2_655
Au5 Au3 Au8 124.96(10) 2_655 2_655
Au1 Au3 Au8 66.63(8) 2_655 2_655
Au2 Au3 Au8 81.95(8) . 2_655
S9 Au3 Au14 49.1(4) . .
Au5 Au3 Au14 130.56(10) 2_655 .
Au1 Au3 Au14 142.05(10) 2_655 .
Au2 Au3 Au14 91.52(9) . .
Au8 Au3 Au14 86.24(9) 2_655 .
S9 Au3 Au10 101.8(4) . 2_655
Au5 Au3 Au10 99.12(8) 2_655 2_655
Au1 Au3 Au10 67.67(8) 2_655 2_655
Au2 Au3 Au10 127.09(10) . 2_655
Au8 Au3 Au10 70.58(7) 2_655 2_655
Au14 Au3 Au10 129.07(10) . 2_655
S10 Au4 S1 175.5(4) . .
S10 Au4 Au9 82.4(3) . .
S1 Au4 Au9 101.2(3) . .
S10 Au4 Au5 99.8(3) . .
S1 Au4 Au5 82.4(3) . .
Au9 Au4 Au5 98.57(8) . .
S10 Au4 Au13 68.0(3) . .
S1 Au4 Au13 110.7(3) . .
Au9 Au4 Au13 67.85(7) . .
Au5 Au4 Au13 162.26(9) . .
S2 Au5 Au3 126.5(4) . 2_655
S2 Au5 Au1 169.0(3) . .
Au3 Au5 Au1 60.26(7) 2_655 .
S2 Au5 Au2 130.6(3) . 2_655
Au3 Au5 Au2 59.84(7) 2_655 2_655
Au1 Au5 Au2 59.60(7) . 2_655
S2 Au5 Au7 105.1(4) . .
Au3 Au5 Au7 128.37(10) 2_655 .
Au1 Au5 Au7 68.85(8) . .
Au2 Au5 Au7 88.04(8) 2_655 .
S2 Au5 Au4 97.7(3) . .
Au3 Au5 Au4 97.70(8) 2_655 .
Au1 Au5 Au4 71.94(7) . .
Au2 Au5 Au4 131.54(9) 2_655 .
Au7 Au5 Au4 73.30(7) . .
S8 Au6 Au9 116.8(4) . .
S8 Au6 Au1 167.3(5) . .
Au9 Au6 Au1 60.13(8) . .
S8 Au6 Au8 130.8(4) . 2_655
Au9 Au6 Au8 61.27(8) . 2_655
Au1 Au6 Au8 60.12(8) . 2_655
S8 Au6 Au2 117.5(4) . .
Au9 Au6 Au2 125.69(10) . .
Au1 Au6 Au2 67.28(7) . .
Au8 Au6 Au2 82.07(8) 2_655 .
S8 Au6 Au14 49.4(4) . .
Au9 Au6 Au14 128.90(10) . .
Au1 Au6 Au14 142.96(10) . .
Au8 Au6 Au14 91.33(9) 2_655 .
Au2 Au6 Au14 87.08(8) . .
S8 Au6 Au7 101.2(4) . .
Au9 Au6 Au7 100.40(9) . .
Au1 Au6 Au7 68.50(8) . .
Au8 Au6 Au7 127.93(10) 2_655 .
Au2 Au6 Au7 70.77(7) . .
Au14 Au6 Au7 129.09(10) . .
S3 Au7 S1 168.0(4) . .
S3 Au7 Au5 101.4(4) . .
S1 Au7 Au5 84.5(3) . .
S3 Au7 Au6 92.0(3) . .
S1 Au7 Au6 96.9(3) . .
Au5 Au7 Au6 102.43(8) . .
S3 Au7 Au1 94.3(3) . .
S1 Au7 Au1 97.5(3) . .
Au5 Au7 Au1 51.61(6) . .
Au6 Au7 Au1 51.39(6) . .
S7 Au8 Au1 148.3(5) . 2_655
S7 Au8 Au6 152.3(5) . 2_655
Au1 Au8 Au6 59.40(7) 2_655 2_655
S7 Au8 Au9 127.3(3) . 2_655
Au1 Au8 Au9 59.02(7) 2_655 2_655
Au6 Au8 Au9 58.66(7) 2_655 2_655
S7 Au8 Au3 91.4(4) . 2_655
Au1 Au8 Au3 101.53(9) 2_655 2_655
Au6 Au8 Au3 76.37(8) 2_655 2_655
Au9 Au8 Au3 134.96(10) 2_655 2_655
S7 Au8 Au8 82.9(4) . 2_655
Au1 Au8 Au8 66.04(8) 2_655 2_655
Au6 Au8 Au8 123.91(8) 2_655 2_655
Au9 Au8 Au8 103.28(12) 2_655 2_655
Au3 Au8 Au8 103.68(9) 2_655 2_655
S7 Au8 Au1 94.7(3) . .
Au1 Au8 Au1 71.77(9) 2_655 .
Au6 Au8 Au1 97.10(8) 2_655 .
Au9 Au8 Au1 130.78(9) 2_655 .
Au3 Au8 Au1 52.50(6) 2_655 .
Au8 Au8 Au1 52.38(6) 2_655 .
S4 Au9 Au6 126.5(4) . .
S4 Au9 Au1 169.6(4) . .
Au6 Au9 Au1 60.11(7) . .
S4 Au9 Au8 129.8(3) . 2_655
Au6 Au9 Au8 60.07(7) . 2_655
Au1 Au9 Au8 59.71(7) . 2_655
S4 Au9 Au10 105.4(4) . .
Au6 Au9 Au10 128.06(9) . .
Au1 Au9 Au10 68.50(8) . .
Au8 Au9 Au10 88.55(9) 2_655 .
S4 Au9 Au4 98.2(3) . .
Au6 Au9 Au4 96.46(9) . .
Au1 Au9 Au4 72.14(8) . .
Au8 Au9 Au4 131.85(9) 2_655 .
Au10 Au9 Au4 73.76(8) . .
S7 Au10 S10 169.0(5) . .
S7 Au10 Au9 100.9(5) . .
S10 Au10 Au9 84.2(4) . .
S7 Au10 Au3 91.3(3) . 2_655
S10 Au10 Au3 97.2(3) . 2_655
Au9 Au10 Au3 103.03(8) . 2_655
S7 Au10 Au1 93.7(4) . .
S10 Au10 Au1 97.1(3) . .
Au9 Au10 Au1 51.83(6) . .
Au3 Au10 Au1 51.71(6) 2_655 .
S2 Au11 S5 177.1(5) . .
S5 Au12 S6 175.4(5) . .
S6 Au13 S4 176.4(5) . .
S6 Au13 Au4 93.2(4) . .
S4 Au13 Au4 90.4(3) . .
S8 Au14 S9 175.5(5) . .
S8 Au14 Au6 51.4(4) . .
S9 Au14 Au6 124.1(4) . .
S8 Au14 Au3 123.1(4) . .
S9 Au14 Au3 52.4(4) . .
Au6 Au14 Au3 72.60(8) . .
C1 S1 Au7 103.5(15) . .
C1 S1 Au4 113.6(15) . .
Au7 S1 Au4 101.7(5) . .
C7 S2 Au11 103.9(16) . .
C7 S2 Au5 104.6(15) . .
Au11 S2 Au5 102.6(5) . .
C13 S3 Au7 108(3) . .
C13 S3 Au2 111.8(16) . .
Au7 S3 Au2 96.5(4) . .
C19 S4 Au13 101.0(15) . .
C19 S4 Au9 105.1(14) . .
Au13 S4 Au9 102.3(6) . .
C25 S5 Au12 106.0(12) . .
C25 S5 Au11 109.8(17) . .
Au12 S5 Au11 102.7(5) . .
C31 S6 Au13 113.9(16) . .
C31 S6 Au12 106.3(11) . .
Au13 S6 Au12 103.4(6) . .
C37 S7 Au10 108(3) . .
C37 S7 Au8 113(2) . .
Au10 S7 Au8 96.3(5) . .
C43 S8 Au14 103(2) . .
C43 S8 Au6 107.8(16) . .
Au14 S8 Au6 79.2(5) . .
C49 S9 Au14 104(2) . .
C49 S9 Au3 108.6(16) . .
Au14 S9 Au3 78.5(5) . .
C55 S10 Au10 99.1(19) . .
C55 S10 Au4 112.7(19) . .
Au10 S10 Au4 102.1(5) . .
C6 C1 C2 111(2) . .
C6 C1 S1 109(3) . .
C2 C1 S1 106(3) . .
C6 C1 H1 110.2 . .
C2 C1 H1 110.2 . .
S1 C1 H1 110.2 . .
C3 C2 C1 110(2) . .
C3 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C2 C3 C4 111(2) . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 111(2) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 C6 111(2) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C1 C6 C5 111(2) . .
C1 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C12 113(2) . .
C8 C7 S2 114(3) . .
C12 C7 S2 112(3) . .
C8 C7 H7 105.7 . .
C12 C7 H7 105.7 . .
S2 C7 H7 105.7 . .
C7 C8 C9 113(2) . .
C7 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 112(2) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C11 C10 C9 113(2) . .
C11 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
C11 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 113(2) . .
C10 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
C10 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C7 C12 C11 113(2) . .
C7 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
C7 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C18 113(3) . .
C14 C13 S3 116(4) . .
C18 C13 S3 111(4) . .
C14 C13 H13 105.1 . .
C18 C13 H13 105.1 . .
S3 C13 H13 105.1 . .
C13 C14 C15 113(3) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 112(3) . .
C14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 112(3) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C17 C16 H16B 109.2 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 113(3) . .
C18 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C17 C18 C13 113(3) . .
C17 C18 H18A 109.1 . .
C13 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
C13 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C24 C19 C20 107(3) . .
C24 C19 S4 106(3) . .
C20 C19 S4 105(3) . .
C24 C19 H19 112.7 . .
C20 C19 H19 112.7 . .
S4 C19 H19 112.7 . .
C19 C20 C21 107(3) . .
C19 C20 H20A 110.3 . .
C21 C20 H20A 110.3 . .
C19 C20 H20B 110.3 . .
C21 C20 H20B 110.3 . .
H20A C20 H20B 108.5 . .
C22 C21 C20 107(3) . .
C22 C21 H21A 110.3 . .
C20 C21 H21A 110.3 . .
C22 C21 H21B 110.3 . .
C20 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
C21 C22 C23 107(3) . .
C21 C22 H22A 110.4 . .
C23 C22 H22A 110.4 . .
C21 C22 H22B 110.4 . .
C23 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C24 C23 C22 107(3) . .
C24 C23 H23A 110.3 . .
C22 C23 H23A 110.3 . .
C24 C23 H23B 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
C19 C24 C23 107(3) . .
C19 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
C19 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
C26 C25 C30 109(2) . .
C26 C25 S5 108(3) . .
C30 C25 S5 106(3) . .
C26 C25 H25 111.2 . .
C30 C25 H25 111.2 . .
S5 C25 H25 111.2 . .
C27 C26 C25 109(2) . .
C27 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
C27 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
C28 C27 C26 110(2) . .
C28 C27 H27A 109.7 . .
C26 C27 H27A 109.7 . .
C28 C27 H27B 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C27 C28 C29 110(3) . .
C27 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C28 C29 C30 110(3) . .
C28 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
C28 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C29 C30 C25 109(2) . .
C29 C30 H30A 109.9 . .
C25 C30 H30A 109.9 . .
C29 C30 H30B 109.9 . .
C25 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
C36 C31 C32 103(3) . .
C36 C31 S6 105(3) . .
C32 C31 S6 101(3) . .
C36 C31 H31 115.2 . .
C32 C31 H31 115.2 . .
S6 C31 H31 115.2 . .
C33 C32 C31 104(3) . .
C33 C32 H32A 111.0 . .
C31 C32 H32A 111.0 . .
C33 C32 H32B 111.0 . .
C31 C32 H32B 111.0 . .
H32A C32 H32B 109.0 . .
C34 C33 C32 104(3) . .
C34 C33 H33A 110.9 . .
C32 C33 H33A 110.9 . .
C34 C33 H33B 110.9 . .
C32 C33 H33B 110.9 . .
H33A C33 H33B 108.9 . .
C35 C34 C33 105(3) . .
C35 C34 H34A 110.8 . .
C33 C34 H34A 110.8 . .
C35 C34 H34B 110.8 . .
C33 C34 H34B 110.8 . .
H34A C34 H34B 108.8 . .
C34 C35 C36 105(3) . .
C34 C35 H35A 110.7 . .
C36 C35 H35A 110.7 . .
C34 C35 H35B 110.7 . .
C36 C35 H35B 110.7 . .
H35A C35 H35B 108.8 . .
C35 C36 C31 104(3) . .
C35 C36 H36A 110.9 . .
C31 C36 H36A 110.9 . .
C35 C36 H36B 110.9 . .
C31 C36 H36B 110.9 . .
H36A C36 H36B 108.9 . .
C42 C37 C38 109(3) . .
C42 C37 S7 111(4) . .
C38 C37 S7 112(4) . .
C42 C37 H37 108.1 . .
C38 C37 H37 108.1 . .
S7 C37 H37 108.1 . .
C39 C38 C37 110(3) . .
C39 C38 H38A 109.8 . .
C37 C38 H38A 109.8 . .
C39 C38 H38B 109.8 . .
C37 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
C38 C39 C40 109(3) . .
C38 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
C38 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
C39 C40 C41 109(3) . .
C39 C40 H40A 109.8 . .
C41 C40 H40A 109.8 . .
C39 C40 H40B 109.8 . .
C41 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
C42 C41 C40 109(3) . .
C42 C41 H41A 109.8 . .
C40 C41 H41A 109.8 . .
C42 C41 H41B 109.8 . .
C40 C41 H41B 109.8 . .
H41A C41 H41B 108.2 . .
C37 C42 C41 109(3) . .
C37 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
C37 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C48 C43 C44 108(3) . .
C48 C43 S8 114(3) . .
C44 C43 S8 108(3) . .
C48 C43 H43 108.8 . .
C44 C43 H43 108.8 . .
S8 C43 H43 108.8 . .
C45 C44 C43 109(3) . .
C45 C44 H44A 110.0 . .
C43 C44 H44A 110.0 . .
C45 C44 H44B 110.0 . .
C43 C44 H44B 110.0 . .
H44A C44 H44B 108.3 . .
C46 C45 C44 109(3) . .
C46 C45 H45A 109.9 . .
C44 C45 H45A 109.9 . .
C46 C45 H45B 109.9 . .
C44 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
C47 C46 C45 110(3) . .
C47 C46 H46A 109.7 . .
C45 C46 H46A 109.7 . .
C47 C46 H46B 109.7 . .
C45 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C46 C47 C48 110(3) . .
C46 C47 H47A 109.8 . .
C48 C47 H47A 109.8 . .
C46 C47 H47B 109.8 . .
C48 C47 H47B 109.8 . .
H47A C47 H47B 108.2 . .
C47 C48 C43 109(3) . .
C47 C48 H48A 109.9 . .
C43 C48 H48A 109.9 . .
C47 C48 H48B 109.9 . .
C43 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
C54 C49 C50 110(3) . .
C54 C49 S9 107(3) . .
C50 C49 S9 116(3) . .
C54 C49 H49 107.9 . .
C50 C49 H49 107.9 . .
S9 C49 H49 107.9 . .
C49 C50 C51 110(2) . .
C49 C50 H50A 109.7 . .
C51 C50 H50A 109.7 . .
C49 C50 H50B 109.7 . .
C51 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C52 C51 C50 110(3) . .
C52 C51 H51A 109.7 . .
C50 C51 H51A 109.7 . .
C52 C51 H51B 109.7 . .
C50 C51 H51B 109.7 . .
H51A C51 H51B 108.2 . .
C53 C52 C51 110(3) . .
C53 C52 H52A 109.7 . .
C51 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
C51 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C52 C53 C54 110(3) . .
C52 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
C52 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C53 C54 C49 110(3) . .
C53 C54 H54A 109.6 . .
C49 C54 H54A 109.6 . .
C53 C54 H54B 109.6 . .
C49 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C60 C55 C56 112(2) . .
C60 C55 S10 100(3) . .
C56 C55 S10 109(4) . .
C60 C55 H55 112.0 . .
C56 C55 H55 112.0 . .
S10 C55 H55 112.0 . .
C55 C56 C57 111(2) . .
C55 C56 H56A 109.4 . .
C57 C56 H56A 109.4 . .
C55 C56 H56B 109.4 . .
C57 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
C58 C57 C56 110(2) . .
C58 C57 H57A 109.6 . .
C56 C57 H57A 109.6 . .
C58 C57 H57B 109.6 . .
C56 C57 H57B 109.6 . .
H57A C57 H57B 108.1 . .
C59 C58 C57 112(2) . .
C59 C58 H58A 109.3 . .
C57 C58 H58A 109.3 . .
C59 C58 H58B 109.3 . .
C57 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C58 C59 C60 112(2) . .
C58 C59 H59A 109.1 . .
C60 C59 H59A 109.1 . .
C58 C59 H59B 109.1 . .
C60 C59 H59B 109.1 . .
H59A C59 H59B 107.8 . .
C59 C60 C55 111(2) . .
C59 C60 H60A 109.3 . .
C55 C60 H60A 109.3 . .
C59 C60 H60B 109.3 . .
C55 C60 H60B 109.3 . .
H60A C60 H60B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au6 2.707(3) .
Au1 Au9 2.708(3) .
Au1 Au5 2.709(3) .
Au1 Au3 2.719(3) 2_655
Au1 Au8 2.727(3) 2_655
Au1 Au2 2.729(3) 2_655
Au1 Au8 3.146(3) .
Au1 Au2 3.164(3) .
Au1 Au10 3.205(3) .
Au1 Au7 3.223(3) .
Au2 S3 2.366(12) .
Au2 Au1 2.729(3) 2_655
Au2 Au3 2.738(3) .
Au2 Au5 2.780(3) 2_655
Au2 Au6 2.989(3) .
Au2 Au2 3.034(4) 2_655
Au3 S9 2.430(15) .
Au3 Au5 2.709(3) 2_655
Au3 Au1 2.719(3) 2_655
Au3 Au8 2.994(3) 2_655
Au3 Au14 3.005(3) .
Au3 Au10 3.019(3) 2_655
Au4 S10 2.326(13) .
Au4 S1 2.332(13) .
Au4 Au9 3.047(3) .
Au4 Au5 3.058(3) .
Au4 Au13 3.375(3) .
Au5 S2 2.347(13) .
Au5 Au3 2.708(3) 2_655
Au5 Au2 2.780(3) 2_655
Au5 Au7 2.979(3) .
Au6 S8 2.381(14) .
Au6 Au9 2.698(3) .
Au6 Au8 2.737(3) 2_655
Au6 Au14 2.990(3) .
Au6 Au7 3.004(3) .
Au7 S3 2.285(12) .
Au7 S1 2.314(12) .
Au8 S7 2.344(13) .
Au8 Au1 2.727(3) 2_655
Au8 Au6 2.737(3) 2_655
Au8 Au9 2.770(3) 2_655
Au8 Au3 2.994(3) 2_655
Au8 Au8 3.028(5) 2_655
Au9 S4 2.327(13) .
Au9 Au8 2.769(3) 2_655
Au9 Au10 2.973(3) .
Au10 S7 2.318(13) .
Au10 S10 2.319(12) .
Au10 Au3 3.019(3) 2_655
Au11 S2 2.271(12) .
Au11 S5 2.320(14) .
Au12 S5 2.276(14) .
Au12 S6 2.302(14) .
Au13 S6 2.280(15) .
Au13 S4 2.289(14) .
Au14 S8 2.310(18) .
Au14 S9 2.317(17) .
S1 C1 1.80(5) .
S2 C7 1.91(4) .
S3 C13 1.86(5) .
S4 C19 1.93(5) .
S5 C25 1.89(5) .
S6 C31 1.95(4) .
S7 C37 1.74(6) .
S8 C43 1.80(4) .
S9 C49 1.76(5) .
S10 C55 1.75(6) .
C1 C6 1.52(3) .
C1 C2 1.52(3) .
C1 H1 0.9900 .
C2 C3 1.52(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.52(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 C5 1.52(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C6 1.52(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.47(3) .
C7 C12 1.47(3) .
C7 H7 0.9900 .
C8 C9 1.47(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 C10 1.47(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 C11 1.47(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.48(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C14 1.41(3) .
C13 C18 1.41(3) .
C13 H13 0.9900 .
C14 C15 1.42(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 C16 1.42(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 C17 1.41(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 C18 1.41(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 C24 1.52(3) .
C19 C20 1.52(3) .
C19 H19 0.9900 .
C20 C21 1.53(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 C22 1.52(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 C23 1.53(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 C24 1.53(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 C26 1.50(3) .
C25 C30 1.51(3) .
C25 H25 0.9900 .
C26 C27 1.50(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 C28 1.50(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.50(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.50(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 C36 1.49(3) .
C31 C32 1.50(3) .
C31 H31 0.9900 .
C32 C33 1.49(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 C34 1.49(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 C35 1.48(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 C36 1.49(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C42 1.54(4) .
C37 C38 1.55(4) .
C37 H37 0.9900 .
C38 C39 1.54(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.54(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 C41 1.55(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.55(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C48 1.56(3) .
C43 C44 1.56(3) .
C43 H43 0.9900 .
C44 C45 1.56(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.55(3) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.55(3) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.55(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C54 1.50(3) .
C49 C50 1.50(3) .
C49 H49 0.9900 .
C50 C51 1.50(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.50(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 C53 1.50(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.50(3) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C60 1.54(3) .
C55 C56 1.54(3) .
C55 H55 0.9900 .
C56 C57 1.55(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.54(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.54(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.54(3) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139124600
