#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556728.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_1556728
loop_
_publ_author_name
'Hossain, Sakiat'
'Imai, Yukari'
'Motohashi, Yuichi'
'Chen, Zhaoheng'
'Suzuki, Daiki'
'Suzuki, Taiyo'
'Kataoka, Yuki'
'Hirata, Momoko'
'Ono, Tasuku'
'Kurashige, Wataru'
'Kawawaki, Tokuhisa'
'Yamamoto, Takahiro'
'Negishi, Yuichi'
_publ_section_title
;
 Understanding and designing one-dimensional assemblies of
 ligand-protected metal nanoclusters
;
_journal_issue                   3
_journal_name_full               'Materials Horizons'
_journal_page_first              796
_journal_page_last               803
_journal_paper_doi               10.1039/C9MH01691K
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C80 H104 Au4 Pt2 S8'
_chemical_formula_sum            'C80 H104 Au4 Pt2 S8'
_chemical_formula_weight         2500.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.0380(10)
_cell_angle_beta                 107.9820(10)
_cell_angle_gamma                103.3270(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5672(18)
_cell_length_b                   13.4332(19)
_cell_length_c                   14.366(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.53
_cell_volume                     2007.8(5)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21672
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_min         1.666
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.999
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.445
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0238
_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)+(0.0271P)²+5.7847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8222
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9mh01691k2.cif
_cod_data_source_block           Au4Pt2SCH2Ph(Me)3
_cod_depositor_comments
;Adding full bibliography for 1556724--1556728.cif.

 Adding full bibliography for 1556724--1556728.cif.
;
_cod_database_code               1556728
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C26(H26A,H26B), C28(H28A,H28B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C14(H14), C16(H16), C21(H21), C23(H23), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'
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
Au1 Au 0.60476(2) 0.93399(2) 0.61212(2) 0.01717(5) Uani 1 1 d .
Pt1 Pt 0.50252(2) 0.85975(2) 0.34491(2) 0.01523(5) Uani 1 1 d .
Au2 Au 0.31847(2) 0.86745(2) 0.46197(2) 0.01711(5) Uani 1 1 d .
S1 S 0.31972(9) 0.99931(9) 0.61597(9) 0.0183(2) Uani 1 1 d .
S2 S 0.61155(9) 1.07353(9) 0.76438(9) 0.0185(2) Uani 1 1 d .
S3 S 0.32576(9) 0.72854(9) 0.31849(9) 0.0192(2) Uani 1 1 d .
S4 S 0.61448(9) 0.80356(9) 0.46430(9) 0.0184(2) Uani 1 1 d .
C1 C 0.6607(4) 0.6147(4) 0.5865(4) 0.0219(9) Uani 1 1 d .
C2 C 0.5957(4) 1.0638(4) 0.9482(4) 0.0205(9) Uani 1 1 d .
C3 C 0.6241(4) 0.6112(3) 0.4828(4) 0.0205(9) Uani 1 1 d .
C4 C 0.1261(4) 0.5603(4) 0.1404(4) 0.0216(9) Uani 1 1 d .
C5 C 0.6460(4) 1.2204(4) 1.1210(4) 0.0239(9) Uani 1 1 d .
H5 H 0.638571 1.289464 1.160472 0.029 Uiso 1 1 calc R
C6 C 0.6766(4) 0.5651(4) 0.4140(4) 0.0236(9) Uani 1 1 d .
C7 C 0.1071(4) 1.0044(4) 0.6261(4) 0.0191(8) Uani 1 1 d .
C8 C 0.0191(4) 0.5218(4) 0.1502(4) 0.0240(9) Uani 1 1 d .
C9 C 0.5838(4) 1.1645(4) 1.0080(4) 0.0234(9) Uani 1 1 d .
C10 C -0.0468(4) 0.8676(4) 0.6366(4) 0.0222(9) Uani 1 1 d .
H10 H -0.104670 0.792360 0.606086 0.027 Uiso 1 1 calc R
C11 C 0.5283(4) 1.0023(4) 0.8253(4) 0.0221(9) Uani 1 1 d .
H11A H 0.446109 1.003739 0.802975 0.027 Uiso 1 1 calc R
H11B H 0.520801 0.921453 0.798660 0.027 Uiso 1 1 calc R
C12 C 0.6712(4) 1.0211(4) 1.0047(4) 0.0215(9) Uani 1 1 d .
C13 C 0.1717(4) 0.4811(4) 0.0905(4) 0.0255(9) Uani 1 1 d .
C14 C -0.0411(4) 0.4041(4) 0.1098(4) 0.0266(10) Uani 1 1 d .
H14 H -0.114446 0.377655 0.115824 0.032 Uiso 1 1 calc R
C15 C 0.0048(4) 0.7995(4) 0.4769(4) 0.0248(9) Uani 1 1 d .
H15A H -0.018724 0.821955 0.417814 0.037 Uiso 1 1 calc GR
H15B H -0.058479 0.728480 0.458472 0.037 Uiso 1 1 calc GR
H15C H 0.080723 0.787573 0.486277 0.037 Uiso 1 1 calc GR
C16 C 0.7477(4) 0.5699(4) 0.6193(4) 0.0243(9) Uani 1 1 d .
H16 H 0.771935 0.571498 0.689510 0.029 Uiso 1 1 calc R
C17 C 0.0215(4) 0.8925(4) 0.5816(4) 0.0205(9) Uani 1 1 d .
C18 C 0.1231(4) 1.0879(4) 0.7256(4) 0.0224(9) Uani 1 1 d .
C19 C -0.0326(4) 0.9495(4) 0.7347(4) 0.0240(9) Uani 1 1 d .
C20 C 0.6081(5) 0.6660(4) 0.6643(4) 0.0290(10) Uani 1 1 d .
H20A H 0.623055 0.745824 0.678562 0.044 Uiso 1 1 calc GR
H20B H 0.646365 0.662649 0.733226 0.044 Uiso 1 1 calc GR
H20C H 0.520946 0.622584 0.631338 0.044 Uiso 1 1 calc GR
C21 C 0.7309(4) 1.0781(4) 1.1186(4) 0.0243(9) Uani 1 1 d .
H21 H 0.780566 1.047991 1.156283 0.029 Uiso 1 1 calc R
C22 C 0.7994(4) 0.5229(4) 0.5511(4) 0.0256(10) Uani 1 1 d .
C23 C 0.1088(4) 0.3657(4) 0.0530(4) 0.0267(10) Uani 1 1 d .
H23 H 0.139992 0.312241 0.020298 0.032 Uiso 1 1 calc R
C24 C -0.0324(5) 0.6035(5) 0.2041(4) 0.0339(11) Uani 1 1 d .
H24A H 0.028860 0.659543 0.277548 0.051 Uiso 1 1 calc GR
H24B H -0.103041 0.560740 0.209339 0.051 Uiso 1 1 calc GR
H24C H -0.056457 0.643289 0.160255 0.051 Uiso 1 1 calc GR
C25 C 0.7193(4) 1.1779(4) 1.1783(4) 0.0239(9) Uani 1 1 d .
C26 C 0.5315(4) 0.6588(4) 0.4444(4) 0.0237(9) Uani 1 1 d .
H26A H 0.482928 0.663684 0.487322 0.028 Uiso 1 1 calc R
H26B H 0.476514 0.608926 0.366225 0.028 Uiso 1 1 calc R
C27 C 0.8914(5) 0.4723(5) 0.5863(4) 0.0336(11) Uani 1 1 d .
H27A H 0.957252 0.528974 0.657293 0.050 Uiso 1 1 calc GR
H27B H 0.923877 0.450932 0.531783 0.050 Uiso 1 1 calc GR
H27C H 0.852629 0.404305 0.592706 0.050 Uiso 1 1 calc GR
C28 C 0.1828(4) 1.0318(4) 0.5685(4) 0.0213(9) Uani 1 1 d .
H28A H 0.206228 1.113602 0.585033 0.026 Uiso 1 1 calc R
H28B H 0.136096 0.985386 0.488370 0.026 Uiso 1 1 calc R
C29 C 0.6898(5) 0.9146(4) 0.9439(4) 0.0297(10) Uani 1 1 d .
H29A H 0.613219 0.848640 0.906395 0.045 Uiso 1 1 calc GR
H29B H 0.750092 0.901829 0.995915 0.045 Uiso 1 1 calc GR
H29C H 0.718015 0.924227 0.889957 0.045 Uiso 1 1 calc GR
C30 C 0.6384(5) 0.5576(4) 0.2999(4) 0.0301(10) Uani 1 1 d .
H30A H 0.555314 0.502263 0.253365 0.045 Uiso 1 1 calc GR
H30B H 0.692346 0.532795 0.268665 0.045 Uiso 1 1 calc GR
H30C H 0.642968 0.632875 0.303922 0.045 Uiso 1 1 calc GR
C31 C 0.0529(4) 1.0601(4) 0.7782(4) 0.0243(9) Uani 1 1 d .
H31 H 0.063166 1.117452 0.844990 0.029 Uiso 1 1 calc R
C32 C 0.7640(4) 0.5221(4) 0.4495(4) 0.0246(9) Uani 1 1 d .
H32 H 0.799925 0.491680 0.402991 0.029 Uiso 1 1 calc R
C33 C 0.5016(5) 1.2124(4) 0.9501(4) 0.0288(10) Uani 1 1 d .
H33A H 0.523314 1.221693 0.892825 0.043 Uiso 1 1 calc GR
H33B H 0.511017 1.286784 1.003065 0.043 Uiso 1 1 calc GR
H33C H 0.417450 1.159510 0.917032 0.043 Uiso 1 1 calc GR
C34 C 0.2175(4) 1.2081(4) 0.7787(4) 0.0280(10) Uani 1 1 d .
H34A H 0.292136 1.203944 0.772683 0.042 Uiso 1 1 calc GR
H34B H 0.233838 1.246141 0.856067 0.042 Uiso 1 1 calc GR
H34C H 0.187521 1.251666 0.741600 0.042 Uiso 1 1 calc GR
C35 C 0.1967(4) 0.6863(4) 0.1867(4) 0.0248(9) Uani 1 1 d .
H35A H 0.144913 0.730070 0.199383 0.030 Uiso 1 1 calc R
H35B H 0.226902 0.701956 0.135160 0.030 Uiso 1 1 calc R
C36 C 0.0022(4) 0.3252(4) 0.0615(4) 0.0285(10) Uani 1 1 d .
C37 C 0.7852(5) 1.2391(4) 1.3006(4) 0.0329(11) Uani 1 1 d .
H37A H 0.864883 1.294313 1.321844 0.049 Uiso 1 1 calc GR
H37B H 0.794824 1.183526 1.329151 0.049 Uiso 1 1 calc GR
H37C H 0.738923 1.279456 1.330861 0.049 Uiso 1 1 calc GR
C38 C -0.1062(5) 0.9213(5) 0.7937(5) 0.0324(11) Uani 1 1 d .
H38A H -0.177197 0.941463 0.773502 0.049 Uiso 1 1 calc GR
H38B H -0.057034 0.964701 0.872831 0.049 Uiso 1 1 calc GR
H38C H -0.132239 0.839206 0.773167 0.049 Uiso 1 1 calc GR
C39 C -0.0634(5) 0.1991(4) 0.0188(5) 0.0404(13) Uani 1 1 d .
H39A H -0.096845 0.185876 0.068727 0.061 Uiso 1 1 calc GR
H39B H -0.007024 0.159966 0.013795 0.061 Uiso 1 1 calc GR
H39C H -0.129093 0.169121 -0.053838 0.061 Uiso 1 1 calc GR
C40 C 0.2853(4) 0.5204(5) 0.0754(5) 0.0349(12) Uani 1 1 d .
H40A H 0.272335 0.557427 0.027028 0.052 Uiso 1 1 calc GR
H40B H 0.305205 0.454303 0.042736 0.052 Uiso 1 1 calc GR
H40C H 0.352074 0.574990 0.146599 0.052 Uiso 1 1 calc GR
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'
Pt Pt -1.7033 8.3905 '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'
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
Au2 Au1 Pt1 62.096(8) . 2_676
Au2 Au1 Pt1 59.459(9) 2_676 2_676
Au2 Au1 Au2 90.231(8) 2_676 .
S2 Au1 Pt1 45.10(3) . 2_676
S2 Au1 Au2 87.36(3) . 2_676
S2 Au1 Au2 94.45(3) . .
S4 Au1 Pt1 135.94(3) . 2_676
S4 Au1 Au2 89.57(3) . .
S4 Au1 Au2 90.05(3) . 2_676
S4 Au1 S2 175.22(4) . .
Au2 Pt1 Au1 59.411(6) . 2_676
S1 Pt1 Au1 85.41(3) 2_676 2_676
S1 Pt1 Au2 130.63(3) 2_676 .
S1 Pt1 S2 90.49(4) 2_676 2_676
S2 Pt1 Au1 44.14(3) 2_676 2_676
S2 Pt1 Au2 86.67(3) 2_676 .
S3 Pt1 Au1 91.89(3) . 2_676
S3 Pt1 Au2 45.04(3) . .
S3 Pt1 S1 175.60(4) . 2_676
S3 Pt1 S2 89.99(4) . 2_676
S4 Pt1 Au1 131.53(3) . 2_676
S4 Pt1 Au2 90.12(3) . .
S4 Pt1 S1 89.38(4) . 2_676
S4 Pt1 S2 175.65(4) . 2_676
S4 Pt1 S3 89.81(4) . .
Au1 Au2 Au1 89.770(8) 2_676 .
Au1 Au2 Pt1 61.130(7) 2_676 .
Pt1 Au2 Au1 61.323(12) . .
S1 Au2 Au1 90.37(3) . 2_676
S1 Au2 Au1 86.33(3) . .
S1 Au2 Pt1 134.81(3) . .
S3 Au2 Au1 90.13(3) . .
S3 Au2 Au1 93.75(3) . 2_676
S3 Au2 Pt1 45.59(3) . .
S3 Au2 S1 174.56(4) . .
Au2 S1 Pt1 94.36(4) . 2_676
C28 S1 Pt1 113.83(14) . 2_676
C28 S1 Au2 106.28(16) . .
Au1 S2 Pt1 90.76(4) . 2_676
C11 S2 Au1 108.25(15) . .
C11 S2 Pt1 113.50(15) . 2_676
Au2 S3 Pt1 89.36(4) . .
C35 S3 Pt1 112.60(15) . .
C35 S3 Au2 110.99(16) . .
Au1 S4 Pt1 92.37(4) . .
C26 S4 Au1 107.14(16) . .
C26 S4 Pt1 113.32(15) . .
C3 C1 C16 119.4(4) . .
C3 C1 C20 121.4(4) . .
C16 C1 C20 119.2(4) . .
C9 C2 C11 120.3(4) . .
C9 C2 C12 119.1(4) . .
C12 C2 C11 120.6(4) . .
C1 C3 C6 119.7(4) . .
C1 C3 C26 121.1(4) . .
C6 C3 C26 119.2(4) . .
C8 C4 C13 120.0(4) . .
C8 C4 C35 120.7(4) . .
C13 C4 C35 119.3(4) . .
C9 C5 H5 119.2 . .
C9 C5 C25 121.7(4) . .
C25 C5 H5 119.2 . .
C3 C6 C30 121.7(4) . .
C32 C6 C3 119.6(4) . .
C32 C6 C30 118.7(4) . .
C17 C7 C28 119.8(4) . .
C18 C7 C17 119.5(4) . .
C18 C7 C28 120.7(4) . .
C4 C8 C14 118.8(4) . .
C4 C8 C24 121.8(4) . .
C14 C8 C24 119.4(4) . .
C2 C9 C33 120.6(4) . .
C5 C9 C2 119.9(4) . .
C5 C9 C33 119.5(4) . .
C17 C10 H10 119.1 . .
C19 C10 H10 119.1 . .
C19 C10 C17 121.8(4) . .
S2 C11 H11A 109.8 . .
S2 C11 H11B 109.8 . .
C2 C11 S2 109.4(3) . .
C2 C11 H11A 109.8 . .
C2 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
C2 C12 C29 121.1(4) . .
C21 C12 C2 119.8(4) . .
C21 C12 C29 119.1(4) . .
C4 C13 C40 121.0(4) . .
C23 C13 C4 118.7(4) . .
C23 C13 C40 120.3(4) . .
C8 C14 H14 118.9 . .
C36 C14 C8 122.3(4) . .
C36 C14 H14 118.9 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C15 H15A 109.5 . .
C17 C15 H15B 109.5 . .
C17 C15 H15C 109.5 . .
C1 C16 H16 119.3 . .
C22 C16 C1 121.3(4) . .
C22 C16 H16 119.3 . .
C7 C17 C15 121.0(4) . .
C10 C17 C7 119.4(4) . .
C10 C17 C15 119.6(4) . .
C7 C18 C34 121.2(4) . .
C31 C18 C7 119.6(4) . .
C31 C18 C34 119.2(4) . .
C10 C19 C31 118.2(4) . .
C10 C19 C38 121.3(4) . .
C31 C19 C38 120.5(4) . .
C1 C20 H20A 109.5 . .
C1 C20 H20B 109.5 . .
C1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12 C21 H21 119.3 . .
C25 C21 C12 121.4(4) . .
C25 C21 H21 119.3 . .
C16 C22 C27 120.9(4) . .
C32 C22 C16 118.6(4) . .
C32 C22 C27 120.4(4) . .
C13 C23 H23 118.8 . .
C36 C23 C13 122.5(4) . .
C36 C23 H23 118.8 . .
C8 C24 H24A 109.5 . .
C8 C24 H24B 109.5 . .
C8 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C5 C25 C37 120.9(4) . .
C21 C25 C5 118.2(4) . .
C21 C25 C37 120.9(4) . .
S4 C26 H26A 110.3 . .
S4 C26 H26B 110.3 . .
C3 C26 S4 107.2(3) . .
C3 C26 H26A 110.3 . .
C3 C26 H26B 110.3 . .
H26A C26 H26B 108.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
S1 C28 H28A 110.0 . .
S1 C28 H28B 110.0 . .
C7 C28 S1 108.6(3) . .
C7 C28 H28A 110.0 . .
C7 C28 H28B 110.0 . .
H28A C28 H28B 108.3 . .
C12 C29 H29A 109.5 . .
C12 C29 H29B 109.5 . .
C12 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C6 C30 H30A 109.5 . .
C6 C30 H30B 109.5 . .
C6 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C18 C31 C19 121.5(4) . .
C18 C31 H31 119.2 . .
C19 C31 H31 119.2 . .
C6 C32 H32 119.3 . .
C22 C32 C6 121.4(4) . .
C22 C32 H32 119.3 . .
C9 C33 H33A 109.5 . .
C9 C33 H33B 109.5 . .
C9 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C18 C34 H34A 109.5 . .
C18 C34 H34B 109.5 . .
C18 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
S3 C35 H35A 110.3 . .
S3 C35 H35B 110.3 . .
C4 C35 S3 107.3(3) . .
C4 C35 H35A 110.3 . .
C4 C35 H35B 110.3 . .
H35A C35 H35B 108.5 . .
C14 C36 C23 117.8(4) . .
C14 C36 C39 121.6(5) . .
C23 C36 C39 120.5(5) . .
C25 C37 H37A 109.5 . .
C25 C37 H37B 109.5 . .
C25 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C19 C38 H38A 109.5 . .
C19 C38 H38B 109.5 . .
C19 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C13 C40 H40A 109.5 . .
C13 C40 H40B 109.5 . .
C13 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Pt1 3.3075(4) 2_676
Au1 Au2 3.2865(5) .
Au1 Au2 3.2513(4) 2_676
Au1 S2 2.3036(11) .
Au1 S4 2.3029(11) .
Pt1 Au2 3.2529(4) .
Pt1 S1 2.3316(11) 2_676
Pt1 S2 2.3432(10) 2_676
Pt1 S3 2.3240(11) .
Pt1 S4 2.3190(10) .
Au2 S1 2.3049(11) .
Au2 S3 2.3020(11) .
S1 C28 1.855(4) .
S2 C11 1.858(4) .
S3 C35 1.865(4) .
S4 C26 1.858(4) .
C1 C3 1.397(6) .
C1 C16 1.400(6) .
C1 C20 1.516(6) .
C2 C9 1.403(6) .
C2 C11 1.508(6) .
C2 C12 1.407(6) .
C3 C6 1.402(6) .
C3 C26 1.502(6) .
C4 C8 1.393(6) .
C4 C13 1.409(6) .
C4 C35 1.505(6) .
C5 H5 0.9500 .
C5 C9 1.385(6) .
C5 C25 1.396(6) .
C6 C30 1.519(7) .
C6 C32 1.396(6) .
C7 C17 1.413(6) .
C7 C18 1.400(6) .
C7 C28 1.504(6) .
C8 C14 1.400(7) .
C8 C24 1.509(7) .
C9 C33 1.521(6) .
C10 H10 0.9500 .
C10 C17 1.395(6) .
C10 C19 1.385(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C21 1.395(6) .
C12 C29 1.513(6) .
C13 C23 1.386(6) .
C13 C40 1.513(6) .
C14 H14 0.9500 .
C14 C36 1.376(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 C17 1.504(6) .
C16 H16 0.9500 .
C16 C22 1.392(7) .
C18 C31 1.393(6) .
C18 C34 1.520(6) .
C19 C31 1.402(7) .
C19 C38 1.503(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21 0.9500 .
C21 C25 1.391(7) .
C22 C27 1.513(6) .
C22 C32 1.383(7) .
C23 H23 0.9500 .
C23 C36 1.384(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C37 1.500(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C39 1.503(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Au1 S2 C11 C2 139.6(3) .
Au1 S4 C26 C3 -106.3(3) .
Pt1 S1 C28 C7 -135.6(3) 2_676
Pt1 S2 C11 C2 -121.3(3) 2_676
Pt1 S3 C35 C4 141.1(3) .
Pt1 S4 C26 C3 153.3(3) .
Au2 S1 C28 C7 122.0(3) .
Au2 S3 C35 C4 -120.5(3) .
C1 C3 C6 C30 179.0(4) .
C1 C3 C6 C32 0.6(6) .
C1 C3 C26 S4 99.2(4) .
C1 C16 C22 C27 -178.7(4) .
C1 C16 C22 C32 0.6(7) .
C2 C12 C21 C25 -1.2(7) .
C3 C1 C16 C22 0.7(7) .
C3 C6 C32 C22 0.7(7) .
C4 C8 C14 C36 0.5(7) .
C4 C13 C23 C36 0.9(7) .
C6 C3 C26 S4 -79.2(4) .
C7 C18 C31 C19 1.0(6) .
C8 C4 C13 C23 -0.7(7) .
C8 C4 C13 C40 177.9(4) .
C8 C4 C35 S3 101.4(4) .
C8 C14 C36 C23 -0.4(7) .
C8 C14 C36 C39 179.8(5) .
C9 C2 C11 S2 80.9(4) .
C9 C2 C12 C21 1.2(6) .
C9 C2 C12 C29 -178.4(4) .
C9 C5 C25 C21 1.4(7) .
C9 C5 C25 C37 -179.5(4) .
C10 C19 C31 C18 -0.6(6) .
C11 C2 C9 C5 180.0(4) .
C11 C2 C9 C33 0.8(6) .
C11 C2 C12 C21 -178.7(4) .
C11 C2 C12 C29 1.7(6) .
C12 C2 C9 C5 0.0(6) .
C12 C2 C9 C33 -179.1(4) .
C12 C2 C11 S2 -99.2(4) .
C12 C21 C25 C5 -0.1(7) .
C12 C21 C25 C37 -179.2(4) .
C13 C4 C8 C14 0.0(7) .
C13 C4 C8 C24 179.4(4) .
C13 C4 C35 S3 -76.1(5) .
C13 C23 C36 C14 -0.3(7) .
C13 C23 C36 C39 179.5(5) .
C16 C1 C3 C6 -1.3(6) .
C16 C1 C3 C26 -179.7(4) .
C16 C22 C32 C6 -1.3(7) .
C17 C7 C18 C31 -1.2(6) .
C17 C7 C18 C34 177.6(4) .
C17 C7 C28 S1 -87.5(4) .
C17 C10 C19 C31 0.3(6) .
C17 C10 C19 C38 -179.5(4) .
C18 C7 C17 C10 0.9(6) .
C18 C7 C17 C15 -177.9(4) .
C18 C7 C28 S1 90.6(4) .
C19 C10 C17 C7 -0.5(6) .
C19 C10 C17 C15 178.3(4) .
C20 C1 C3 C6 178.8(4) .
C20 C1 C3 C26 0.4(6) .
C20 C1 C16 C22 -179.4(4) .
C24 C8 C14 C36 -178.8(5) .
C25 C5 C9 C2 -1.4(7) .
C25 C5 C9 C33 177.8(4) .
C26 C3 C6 C30 -2.6(6) .
C26 C3 C6 C32 179.1(4) .
C27 C22 C32 C6 178.0(4) .
C28 C7 C17 C10 178.9(4) .
C28 C7 C17 C15 0.1(6) .
C28 C7 C18 C31 -179.2(4) .
C28 C7 C18 C34 -0.4(6) .
C29 C12 C21 C25 178.4(4) .
C30 C6 C32 C22 -177.8(4) .
C34 C18 C31 C19 -177.7(4) .
C35 C4 C8 C14 -177.5(4) .
C35 C4 C8 C24 1.9(7) .
C35 C4 C13 C23 176.8(4) .
C35 C4 C13 C40 -4.6(7) .
C38 C19 C31 C18 179.3(4) .
C40 C13 C23 C36 -177.7(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305915
