#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:51:10 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565779.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_1565779
loop_
_publ_author_name
'Gam, Franck'
'Chantrenne, Isaac'
'Kahlal, Samia'
'Chiu, Tzu-Hao'
'Liao, Jian-Hong'
'Liu, C. W.'
'Saillard, Jean-Yves'
_publ_section_title
;
 Alloying dichalcogenolate-protected Ag₂₁ eight-electron
 nanoclusters: a DFT investigation.
;
_journal_issue                   1
_journal_name_full               Nanoscale
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1039/d1nr06019h
_journal_volume                  14
_journal_year                    2021
_chemical_formula_sum            'C81 H186 Ag20 O27 P12 Pt S24'
_chemical_formula_weight         5085.86
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.7267(14)
_cell_length_b                   22.7267(14)
_cell_length_c                   27.590(2)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.20
_cell_volume                     12341.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27456
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.792
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_description       block
_exptl_crystal_F_000             7410
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9188
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+227.5328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                8763
_reflns_number_total             9188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nr06019h3.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 1565779.cif.'
_cod_original_cell_volume        12341.2(19)
_cod_database_code               1565779
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_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. 
;
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.630
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.33461(6) 0.59368(5) 0.58572(4) 0.0251(3) Uani 1 1 d . . . . .
Ag2 Ag 0.21585(5) 0.54708(5) 0.52464(4) 0.0262(3) Uani 1 1 d . . . . .
Ag3 Ag 0.33874(6) 0.54986(6) 0.48840(4) 0.0265(3) Uani 1 1 d . . . . .
Ag4 Ag 0.26063(6) 0.59069(6) 0.42811(4) 0.0272(3) Uani 1 1 d . . . . .
Ag5 Ag 0.333333 0.666667 0.67344(8) 0.0308(5) Uani 1 3 d S T P . .
Ag6 Ag 0.23429(7) 0.44348(6) 0.56933(5) 0.0381(3) Uani 1 1 d . . . . .
Ag7 Ag 0.21117(6) 0.44353(6) 0.44786(5) 0.0405(3) Uani 1 1 d . . . . .
Ag8 Ag 0.333333 0.666667 0.33988(9) 0.0396(5) Uani 1 3 d S T P . .
C1 C 0.3197(16) 0.533(2) 0.7798(12) 0.105(8) Uani 1 1 d D U . . .
H1A H 0.308824 0.570546 0.778109 0.126 Uiso 1 1 calc R U . . .
H1B H 0.280741 0.493462 0.794969 0.126 Uiso 1 1 calc R U . . .
C2 C 0.3833(19) 0.556(2) 0.8102(15) 0.131(11) Uani 1 1 d D U . . .
H2A H 0.369653 0.552882 0.844608 0.158 Uiso 1 1 calc R U . . .
H2B H 0.414240 0.604763 0.803223 0.158 Uiso 1 1 calc R U . . .
C3 C 0.425(3) 0.520(3) 0.806(3) 0.23(3) Uani 1 1 d D U . . .
H3A H 0.464178 0.541591 0.827938 0.342 Uiso 1 1 calc R U . . .
H3B H 0.396917 0.472160 0.814063 0.342 Uiso 1 1 calc R U . . .
H3C H 0.441812 0.524399 0.772392 0.342 Uiso 1 1 calc R U . . .
C4 C 0.2262(14) 0.3626(11) 0.7062(12) 0.078(7) Uani 1 1 d . . . . .
H4A H 0.241006 0.358556 0.739155 0.093 Uiso 1 1 calc R U . . .
H4B H 0.260924 0.366538 0.682741 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1597(14) 0.3018(11) 0.6949(10) 0.075(6) Uani 1 1 d . . . . .
H5A H 0.163381 0.260611 0.699557 0.090 Uiso 1 1 calc R U . . .
H5B H 0.125233 0.299518 0.717980 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1368(18) 0.3022(12) 0.6457(12) 0.097(9) Uani 1 1 d . . . . .
H6A H 0.101243 0.314524 0.646323 0.146 Uiso 1 1 calc R U . . .
H6B H 0.118655 0.256862 0.631444 0.146 Uiso 1 1 calc R U . . .
H6C H 0.175192 0.335338 0.626213 0.146 Uiso 1 1 calc R U . . .
C7 C -0.0206(14) 0.4372(15) 0.5257(14) 0.095(8) Uani 1 1 d D U . . .
H7A H -0.012128 0.455639 0.492335 0.114 Uiso 1 1 calc R U . . .
H7B H 0.011110 0.473960 0.547604 0.114 Uiso 1 1 calc R U . . .
C8 C -0.0935(14) 0.4160(19) 0.5401(16) 0.117(10) Uani 1 1 d D U . . .
H8A H -0.106618 0.449285 0.529057 0.141 Uiso 1 1 calc R U . . .
H8B H -0.100748 0.408954 0.575449 0.141 Uiso 1 1 calc R U . . .
C9 C -0.131(3) 0.349(2) 0.512(2) 0.177(18) Uani 1 1 d D U . . .
H9A H -0.180091 0.328156 0.517459 0.266 Uiso 1 1 calc R U . . .
H9B H -0.121522 0.357762 0.477226 0.266 Uiso 1 1 calc R U . . .
H9C H -0.115717 0.317876 0.523106 0.266 Uiso 1 1 calc R U . . .
C10 C 0.020(3) 0.2772(18) 0.4847(16) 0.071(9) Uani 0.5 1 d D U P A 1
H10A H 0.051259 0.270240 0.463211 0.085 Uiso 0.5 1 calc R U P A 1
H10B H -0.002080 0.296567 0.464851 0.085 Uiso 0.5 1 calc R U P A 1
C11 C -0.033(2) 0.209(3) 0.504(3) 0.093(10) Uani 0.5 1 d D U P A 1
H11A H -0.065850 0.181165 0.478541 0.112 Uiso 0.5 1 calc R U P A 1
H11B H -0.058741 0.214478 0.531333 0.112 Uiso 0.5 1 calc R U P A 1
C12 C 0.007(3) 0.176(3) 0.522(3) 0.110(12) Uani 0.5 1 d D U P A 1
H12A H 0.050963 0.196429 0.504653 0.166 Uiso 0.5 1 calc R U P A 1
H12B H -0.018232 0.127168 0.515265 0.166 Uiso 0.5 1 calc R U P A 1
H12C H 0.015576 0.183682 0.556716 0.166 Uiso 0.5 1 calc R U P A 1
C10B C 0.038(3) 0.272(2) 0.4868(17) 0.071(9) Uani 0.5 1 d D . P A 2
H10C H 0.076229 0.265385 0.476069 0.085 Uiso 0.5 1 calc R U P A 2
H10D H 0.017004 0.280048 0.458253 0.085 Uiso 0.5 1 calc R U P A 2
C11B C -0.013(3) 0.213(3) 0.516(3) 0.093(10) Uani 0.5 1 d D . P A 2
H11C H 0.006536 0.214718 0.548864 0.112 Uiso 0.5 1 calc R U P A 2
H11D H -0.020936 0.169989 0.500664 0.112 Uiso 0.5 1 calc R U P A 2
C12B C -0.082(3) 0.211(4) 0.522(3) 0.110(12) Uani 0.5 1 d D . P A 2
H12D H -0.112615 0.171131 0.541602 0.166 Uiso 0.5 1 calc R U P A 2
H12E H -0.074187 0.252273 0.538311 0.166 Uiso 0.5 1 calc R U P A 2
H12F H -0.101681 0.207508 0.490072 0.166 Uiso 0.5 1 calc R U P A 2
C13 C 0.2626(18) 0.2811(17) 0.430(2) 0.166(14) Uani 1 1 d D U . . .
H13A H 0.235689 0.295961 0.410582 0.199 Uiso 1 1 calc R U . . .
H13B H 0.233719 0.254344 0.457602 0.199 Uiso 1 1 calc R U . . .
C14 C 0.276(3) 0.233(3) 0.3983(15) 0.185(16) Uani 1 1 d D U . . .
H14A H 0.239265 0.208113 0.374301 0.222 Uiso 1 1 calc R U . . .
H14B H 0.320436 0.257079 0.381779 0.222 Uiso 1 1 calc R U . . .
C15 C 0.275(2) 0.187(2) 0.440(2) 0.22(2) Uani 1 1 d D U . . .
H15A H 0.282322 0.151748 0.426807 0.331 Uiso 1 1 calc R U . . .
H15B H 0.310231 0.214726 0.463376 0.331 Uiso 1 1 calc R U . . .
H15C H 0.230148 0.166417 0.455998 0.331 Uiso 1 1 calc R U . . .
C16 C 0.326(2) 0.337(2) 0.5750(12) 0.127(11) Uani 1 1 d D U . . .
H16A H 0.277981 0.316838 0.584377 0.152 Uiso 1 1 calc R U . . .
H16B H 0.347591 0.386401 0.582479 0.152 Uiso 1 1 calc R U . . .
C17 C 0.358(2) 0.309(3) 0.6111(19) 0.165(15) Uani 1 1 d D U . . .
H17A H 0.350625 0.319563 0.644649 0.198 Uiso 1 1 calc R U . . .
H17B H 0.335055 0.258922 0.607742 0.198 Uiso 1 1 calc R U . . .
C18 C 0.434(2) 0.341(3) 0.601(2) 0.175(18) Uani 1 1 d D U . . .
H18A H 0.453855 0.322696 0.623793 0.262 Uiso 1 1 calc R U . . .
H18B H 0.440573 0.329707 0.567684 0.262 Uiso 1 1 calc R U . . .
H18C H 0.456105 0.390199 0.604499 0.262 Uiso 1 1 calc R U . . .
C19 C 0.3214(14) 0.4981(17) 0.2574(12) 0.106(9) Uani 1 1 d D . . . .
H19A H 0.291436 0.450959 0.246112 0.128 Uiso 1 1 calc R U . . .
H19B H 0.351024 0.496780 0.283160 0.128 Uiso 1 1 calc R U . . .
C20 C 0.366(2) 0.541(2) 0.2149(15) 0.144(13) Uani 1 1 d D U . . .
H20A H 0.406354 0.580903 0.228519 0.173 Uiso 1 1 calc R U . . .
H20B H 0.382745 0.513183 0.198009 0.173 Uiso 1 1 calc R U . . .
C21 C 0.334(3) 0.565(2) 0.1769(19) 0.159(18) Uani 1 1 d D . . . .
H21A H 0.285874 0.531316 0.173114 0.239 Uiso 1 1 calc R U . . .
H21B H 0.357399 0.571693 0.145789 0.239 Uiso 1 1 calc R U . . .
H21C H 0.338488 0.608409 0.187454 0.239 Uiso 1 1 calc R U . . .
C22 C 0.1236(19) 0.3901(19) 0.3286(14) 0.141(12) Uani 1 1 d D U . . .
H22A H 0.099045 0.413610 0.339254 0.170 Uiso 1 1 calc R U . . .
H22B H 0.140487 0.378026 0.357812 0.170 Uiso 1 1 calc R U . . .
C23 C 0.074(3) 0.325(2) 0.301(2) 0.22(3) Uani 1 1 d D . . . .
H23A H 0.026577 0.307817 0.311244 0.263 Uiso 1 1 calc R U . . .
H23B H 0.077880 0.332189 0.265600 0.263 Uiso 1 1 calc R U . . .
C24 C 0.099(4) 0.276(4) 0.316(3) 0.26(3) Uani 1 1 d D U . . .
H24A H 0.070885 0.231583 0.300953 0.385 Uiso 1 1 calc R U . . .
H24B H 0.146486 0.294402 0.306540 0.385 Uiso 1 1 calc R U . . .
H24C H 0.095630 0.270242 0.351786 0.385 Uiso 1 1 calc R U . . .
C25 C 0.3775(17) 0.1672(14) 0.3454(12) 0.088(9) Uani 1 1 d . . . . .
H25A H 0.383670 0.160548 0.311056 0.133 Uiso 1 1 calc R U . . .
H25B H 0.421677 0.198470 0.359908 0.133 Uiso 1 1 calc R U . . .
H25C H 0.347372 0.186228 0.348346 0.133 Uiso 1 1 calc R U . . .
C26 C 0.3475(15) 0.1022(16) 0.3704(14) 0.095(10) Uani 1 1 d . . . . .
C27 C 0.3918(13) 0.0737(14) 0.3798(12) 0.084(9) Uani 1 1 d . . . . .
H27A H 0.434869 0.108926 0.393625 0.126 Uiso 1 1 calc R U . . .
H27B H 0.400759 0.057395 0.349287 0.126 Uiso 1 1 calc R U . . .
H27C H 0.369510 0.035804 0.402610 0.126 Uiso 1 1 calc R U . . .
O1 O 0.3317(9) 0.5155(9) 0.7290(5) 0.063(4) Uani 1 1 d . . . . .
O2 O 0.2185(8) 0.4218(7) 0.7033(7) 0.064(4) Uani 1 1 d . . . . .
O3 O -0.0067(6) 0.3836(7) 0.5277(7) 0.065(4) Uani 1 1 d . . . . .
O4 O 0.0601(7) 0.3254(7) 0.5217(6) 0.063(4) Uani 1 1 d D . . . .
O5 O 0.3198(14) 0.3406(13) 0.4493(9) 0.140(9) Uani 1 1 d D U . . .
O6 O 0.3264(16) 0.3331(15) 0.5230(12) 0.133(8) Uani 1 1 d D U . . .
O7 O 0.2803(14) 0.5229(14) 0.2777(8) 0.137(9) Uani 1 1 d D U . . .
O8 O 0.1792(12) 0.4344(11) 0.2992(9) 0.101(6) Uani 1 1 d D U . . .
O9 O 0.2901(12) 0.0721(14) 0.3835(12) 0.129(9) Uani 1 1 d . U . . .
P1 P 0.2778(2) 0.4954(2) 0.68898(18) 0.0410(10) Uani 1 1 d . . . . .
P2 P 0.0691(2) 0.3990(2) 0.5183(2) 0.0469(12) Uani 1 1 d . . . . .
P3 P 0.3166(3) 0.3813(3) 0.4949(2) 0.0590(16) Uani 1 1 d D . . . .
P4 P 0.2362(3) 0.4915(3) 0.3255(2) 0.0615(15) Uani 1 1 d D . . . .
Pt1 Pt 0.333333 0.666667 0.50654(4) 0.01993(18) Uani 1 3 d S T P . .
S1 S 0.2328(2) 0.5513(2) 0.68766(17) 0.0404(10) Uani 1 1 d . . . . .
S2 S 0.3283(2) 0.49257(19) 0.63019(16) 0.0341(8) Uani 1 1 d . . . . .
S3 S 0.1252(2) 0.4519(2) 0.57589(18) 0.0434(10) Uani 1 1 d . . . . .
S4 S 0.1010(2) 0.4421(2) 0.4540(2) 0.0506(11) Uani 1 1 d . . . . .
S5 S 0.2194(3) 0.3595(2) 0.50494(19) 0.0470(11) Uani 1 1 d . . . . .
S6 S 0.3876(3) 0.4737(3) 0.4858(3) 0.075(2) Uani 1 1 d . . . . .
S7 S 0.2853(2) 0.4673(2) 0.37464(18) 0.0453(10) Uani 1 1 d . . . . .
S8 S 0.2147(2) 0.5637(2) 0.34207(17) 0.0421(10) Uani 1 1 d . . . . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
S2 Ag1 Pt1 156.08(11) . . ?
S2 Ag1 Ag3 97.70(11) . . ?
Pt1 Ag1 Ag3 58.71(4) . . ?
S2 Ag1 Ag2 109.22(11) . . ?
Pt1 Ag1 Ag2 57.97(3) . . ?
Ag3 Ag1 Ag2 61.11(4) . . ?
S2 Ag1 Ag2 115.38(10) . 2_665 ?
Pt1 Ag1 Ag2 57.97(3) . 2_665 ?
Ag3 Ag1 Ag2 58.71(4) . 2_665 ?
Ag2 Ag1 Ag2 107.32(6) . 2_665 ?
S2 Ag1 Ag1 141.97(11) . 2_665 ?
Pt1 Ag1 Ag1 58.22(2) . 2_665 ?
Ag3 Ag1 Ag1 107.60(3) . 2_665 ?
Ag2 Ag1 Ag1 107.78(4) . 2_665 ?
Ag2 Ag1 Ag1 59.97(4) 2_665 2_665 ?
S2 Ag1 Ag1 136.56(10) . 3_565 ?
Pt1 Ag1 Ag1 58.22(2) . 3_565 ?
Ag3 Ag1 Ag1 108.97(3) . 3_565 ?
Ag2 Ag1 Ag1 59.99(4) . 3_565 ?
Ag2 Ag1 Ag1 107.76(4) 2_665 3_565 ?
Ag1 Ag1 Ag1 60.0 2_665 3_565 ?
S2 Ag1 Ag5 95.78(11) . . ?
Pt1 Ag1 Ag5 107.88(5) . . ?
Ag3 Ag1 Ag5 166.52(5) . . ?
Ag2 Ag1 Ag5 114.49(4) . . ?
Ag2 Ag1 Ag5 114.47(4) 2_665 . ?
Ag1 Ag1 Ag5 60.49(3) 2_665 . ?
Ag1 Ag1 Ag5 60.49(3) 3_565 . ?
S2 Ag1 Ag6 52.20(10) . . ?
Pt1 Ag1 Ag6 109.28(5) . . ?
Ag3 Ag1 Ag6 67.03(4) . . ?
Ag2 Ag1 Ag6 57.66(4) . . ?
Ag2 Ag1 Ag6 121.88(5) 2_665 . ?
Ag1 Ag1 Ag6 165.44(5) 2_665 . ?
Ag1 Ag1 Ag6 107.95(6) 3_565 . ?
Ag5 Ag1 Ag6 122.77(5) . . ?
S3 Ag2 Pt1 156.68(13) . . ?
S3 Ag2 Ag3 126.13(11) . 3_565 ?
Pt1 Ag2 Ag3 59.44(4) . 3_565 ?
S3 Ag2 Ag4 144.39(12) . . ?
Pt1 Ag2 Ag4 58.85(4) . . ?
Ag3 Ag2 Ag4 61.42(4) 3_565 . ?
S3 Ag2 Ag6 56.74(11) . . ?
Pt1 Ag2 Ag6 115.00(5) . . ?
Ag3 Ag2 Ag6 172.66(6) 3_565 . ?
Ag4 Ag2 Ag6 120.96(5) . . ?
S3 Ag2 Ag1 101.43(13) . . ?
Pt1 Ag2 Ag1 58.37(3) . . ?
Ag3 Ag2 Ag1 109.01(5) 3_565 . ?
Ag4 Ag2 Ag1 108.15(4) . . ?
Ag6 Ag2 Ag1 63.77(4) . . ?
S3 Ag2 Ag1 102.73(12) . 3_565 ?
Pt1 Ag2 Ag1 58.36(3) . 3_565 ?
Ag3 Ag2 Ag1 60.37(4) 3_565 3_565 ?
Ag4 Ag2 Ag1 108.96(5) . 3_565 ?
Ag6 Ag2 Ag1 113.01(6) . 3_565 ?
Ag1 Ag2 Ag1 60.05(5) . 3_565 ?
S3 Ag2 Ag3 124.40(11) . . ?
Pt1 Ag2 Ag3 58.14(4) . . ?
Ag3 Ag2 Ag3 109.35(6) 3_565 . ?
Ag4 Ag2 Ag3 60.22(4) . . ?
Ag6 Ag2 Ag3 68.67(4) . . ?
Ag1 Ag2 Ag3 59.20(4) . . ?
Ag1 Ag2 Ag3 107.49(5) 3_565 . ?
S3 Ag2 Ag7 91.63(11) . . ?
Pt1 Ag2 Ag7 105.81(5) . . ?
Ag3 Ag2 Ag7 116.59(5) 3_565 . ?
Ag4 Ag2 Ag7 60.01(4) . . ?
Ag6 Ag2 Ag7 68.74(4) . . ?
Ag1 Ag2 Ag7 110.11(5) . . ?
Ag1 Ag2 Ag7 163.80(5) 3_565 . ?
Ag3 Ag2 Ag7 57.31(3) . . ?
S6 Ag3 Pt1 157.76(13) . . ?
S6 Ag3 Ag2 99.19(13) . 2_665 ?
Pt1 Ag3 Ag2 58.62(4) . 2_665 ?
S6 Ag3 Ag1 111.8(2) . . ?
Pt1 Ag3 Ag1 58.30(4) . . ?
Ag2 Ag3 Ag1 60.92(4) 2_665 . ?
S6 Ag3 Ag4 114.20(19) . 2_665 ?
Pt1 Ag3 Ag4 57.94(4) . 2_665 ?
Ag2 Ag3 Ag4 59.53(4) 2_665 2_665 ?
Ag1 Ag3 Ag4 107.91(4) . 2_665 ?
S6 Ag3 Ag4 139.89(18) . . ?
Pt1 Ag3 Ag4 57.91(4) . . ?
Ag2 Ag3 Ag4 108.20(5) 2_665 . ?
Ag1 Ag3 Ag4 107.02(4) . . ?
Ag4 Ag3 Ag4 60.62(5) 2_665 . ?
S6 Ag3 Ag7 90.98(13) . . ?
Pt1 Ag3 Ag7 111.25(4) . . ?
Ag2 Ag3 Ag7 169.65(6) 2_665 . ?
Ag1 Ag3 Ag7 116.97(5) . . ?
Ag4 Ag3 Ag7 114.40(6) 2_665 . ?
Ag4 Ag3 Ag7 62.05(4) . . ?
S6 Ag3 Ag2 138.36(17) . . ?
Pt1 Ag3 Ag2 57.36(3) . . ?
Ag2 Ag3 Ag2 107.94(6) 2_665 . ?
Ag1 Ag3 Ag2 59.69(4) . . ?
Ag4 Ag3 Ag2 106.74(5) 2_665 . ?
Ag4 Ag3 Ag2 58.34(4) . . ?
Ag7 Ag3 Ag2 64.64(4) . . ?
S6 Ag3 Ag6 85.24(19) . . ?
Pt1 Ag3 Ag6 102.81(5) . . ?
Ag2 Ag3 Ag6 116.34(5) 2_665 . ?
Ag1 Ag3 Ag6 58.87(4) . . ?
Ag4 Ag3 Ag6 160.29(5) 2_665 . ?
Ag4 Ag3 Ag6 107.05(5) . . ?
Ag7 Ag3 Ag6 66.18(4) . . ?
Ag2 Ag3 Ag6 54.66(3) . . ?
S8 Ag4 Pt1 158.91(12) . . ?
S8 Ag4 Ag2 139.24(12) . . ?
Pt1 Ag4 Ag2 58.64(4) . . ?
S8 Ag4 Ag3 116.27(11) . 3_565 ?
Pt1 Ag4 Ag3 58.54(3) . 3_565 ?
Ag2 Ag4 Ag3 59.06(4) . 3_565 ?
S8 Ag4 Ag3 134.53(11) . . ?
Pt1 Ag4 Ag3 58.51(3) . . ?
Ag2 Ag4 Ag3 61.44(4) . . ?
Ag3 Ag4 Ag3 108.45(6) 3_565 . ?
S8 Ag4 Ag4 101.40(11) . 3_565 ?
Pt1 Ag4 Ag4 57.78(2) . 3_565 ?
Ag2 Ag4 Ag4 107.11(4) . 3_565 ?
Ag3 Ag4 Ag4 59.74(4) 3_565 3_565 ?
Ag3 Ag4 Ag4 107.82(4) . 3_565 ?
S8 Ag4 Ag4 110.92(11) . 2_665 ?
Pt1 Ag4 Ag4 57.78(2) . 2_665 ?
Ag2 Ag4 Ag4 108.42(3) . 2_665 ?
Ag3 Ag4 Ag4 107.89(4) 3_565 2_665 ?
Ag3 Ag4 Ag4 59.64(4) . 2_665 ?
Ag4 Ag4 Ag4 60.0 3_565 2_665 ?
S8 Ag4 Ag8 54.25(11) . . ?
Pt1 Ag4 Ag8 107.22(5) . . ?
Ag2 Ag4 Ag8 165.80(6) . . ?
Ag3 Ag4 Ag8 113.97(5) 3_565 . ?
Ag3 Ag4 Ag8 113.89(5) . . ?
Ag4 Ag4 Ag8 60.40(3) 3_565 . ?
Ag4 Ag4 Ag8 60.40(3) 2_665 . ?
S8 Ag4 Ag7 91.21(11) . . ?
Pt1 Ag4 Ag7 109.29(5) . . ?
Ag2 Ag4 Ag7 64.67(4) . . ?
Ag3 Ag4 Ag7 118.69(5) 3_565 . ?
Ag3 Ag4 Ag7 59.16(4) . . ?
Ag4 Ag4 Ag7 166.52(5) 3_565 . ?
Ag4 Ag4 Ag7 111.09(6) 2_665 . ?
Ag8 Ag4 Ag7 126.02(5) . . ?
S1 Ag5 S1 117.59(6) 2_665 . ?
S1 Ag5 S1 117.59(6) 2_665 3_565 ?
S1 Ag5 S1 117.59(6) . 3_565 ?
S1 Ag5 Ag1 78.43(11) 2_665 2_665 ?
S1 Ag5 Ag1 133.45(13) . 2_665 ?
S1 Ag5 Ag1 84.24(12) 3_565 2_665 ?
S1 Ag5 Ag1 133.45(13) 2_665 3_565 ?
S1 Ag5 Ag1 84.24(12) . 3_565 ?
S1 Ag5 Ag1 78.43(11) 3_565 3_565 ?
Ag1 Ag5 Ag1 59.02(5) 2_665 3_565 ?
S1 Ag5 Ag1 84.24(12) 2_665 . ?
S1 Ag5 Ag1 78.44(11) . . ?
S1 Ag5 Ag1 133.45(13) 3_565 . ?
Ag1 Ag5 Ag1 59.02(5) 2_665 . ?
Ag1 Ag5 Ag1 59.02(5) 3_565 . ?
S2 Ag6 S5 125.17(16) . . ?
S2 Ag6 S3 123.87(16) . . ?
S5 Ag6 S3 109.71(17) . . ?
S2 Ag6 Ag2 111.46(10) . . ?
S5 Ag6 Ag2 107.55(13) . . ?
S3 Ag6 Ag2 55.27(10) . . ?
S2 Ag6 Ag1 53.56(9) . . ?
S5 Ag6 Ag1 134.42(12) . . ?
S3 Ag6 Ag1 96.59(10) . . ?
Ag2 Ag6 Ag1 58.57(4) . . ?
S2 Ag6 Ag3 89.20(10) . . ?
S5 Ag6 Ag3 81.41(12) . . ?
S3 Ag6 Ag3 111.15(11) . . ?
Ag2 Ag6 Ag3 56.66(4) . . ?
Ag1 Ag6 Ag3 54.10(4) . . ?
S4 Ag7 S7 128.21(18) . . ?
S4 Ag7 S5 113.42(17) . . ?
S7 Ag7 S5 111.41(16) . . ?
S4 Ag7 Ag3 124.14(13) . . ?
S7 Ag7 Ag3 81.26(12) . . ?
S5 Ag7 Ag3 88.21(12) . . ?
S4 Ag7 Ag4 80.84(12) . . ?
S7 Ag7 Ag4 77.08(12) . . ?
S5 Ag7 Ag4 145.05(12) . . ?
Ag3 Ag7 Ag4 58.80(4) . . ?
S4 Ag7 Ag2 67.69(13) . . ?
S7 Ag7 Ag2 128.04(12) . . ?
S5 Ag7 Ag2 99.06(12) . . ?
Ag3 Ag7 Ag2 58.04(4) . . ?
Ag4 Ag7 Ag2 55.32(4) . . ?
S8 Ag8 S8 119.943(11) . 3_565 ?
S8 Ag8 S8 119.944(10) . 2_665 ?
S8 Ag8 S8 119.944(11) 3_565 2_665 ?
S8 Ag8 Ag4 100.54(12) . 3_565 ?
S8 Ag8 Ag4 54.37(11) 3_565 3_565 ?
S8 Ag8 Ag4 109.92(13) 2_665 3_565 ?
S8 Ag8 Ag4 54.37(11) . . ?
S8 Ag8 Ag4 109.92(13) 3_565 . ?
S8 Ag8 Ag4 100.55(12) 2_665 . ?
Ag4 Ag8 Ag4 59.21(6) 3_565 . ?
S8 Ag8 Ag4 109.92(13) . 2_665 ?
S8 Ag8 Ag4 100.55(12) 3_565 2_665 ?
S8 Ag8 Ag4 54.37(11) 2_665 2_665 ?
Ag4 Ag8 Ag4 59.21(6) 3_565 2_665 ?
Ag4 Ag8 Ag4 59.21(6) . 2_665 ?
C2 C1 O1 109(3) . . ?
C1 C2 C3 121(4) . . ?
O2 C4 C5 108(2) . . ?
C6 C5 C4 113(2) . . ?
O3 C7 C8 113(2) . . ?
C7 C8 C9 99(3) . . ?
O4 C10 C11 114(4) . . ?
C10 C11 C12 103.7(13) . . ?
O4 C10B C11B 100(4) . . ?
C10B C11B C12B 113(5) . . ?
O5 C13 C14 118(4) . . ?
C15 C14 C13 96.3(12) . . ?
O6 C16 C17 127(4) . . ?
C18 C17 C16 109(4) . . ?
O7 C19 C20 114(3) . . ?
C21 C20 C19 118(4) . . ?
O8 C22 C23 112(4) . . ?
C24 C23 C22 102(5) . . ?
O9 C26 C25 124(3) . . ?
O9 C26 C27 119(3) . . ?
C25 C26 C27 117(2) . . ?
C1 O1 P1 121.1(16) . . ?
C4 O2 P1 124.3(14) . . ?
C7 O3 P2 119.2(14) . . ?
C10B O4 P2 132(3) . . ?
C10 O4 P2 118(2) . . ?
C13 O5 P3 124(3) . . ?
C16 O6 P3 118(3) . . ?
C19 O7 P4 123(2) . . ?
C22 O8 P4 115(2) . . ?
O1 P1 O2 105.3(9) . . ?
O1 P1 S1 114.3(7) . . ?
O2 P1 S1 104.0(6) . . ?
O1 P1 S2 101.9(6) . . ?
O2 P1 S2 111.4(7) . . ?
S1 P1 S2 119.4(3) . . ?
O4 P2 O3 101.7(8) . . ?
O4 P2 S4 113.4(7) . . ?
O3 P2 S4 110.0(7) . . ?
O4 P2 S3 107.0(7) . . ?
O3 P2 S3 107.0(7) . . ?
S4 P2 S3 116.5(3) . . ?
O6 P3 O5 85.1(18) . . ?
O6 P3 S6 122.4(13) . . ?
O5 P3 S6 106.0(11) . . ?
O6 P3 S5 107.7(13) . . ?
O5 P3 S5 109.2(11) . . ?
S6 P3 S5 120.1(3) . . ?
O8 P4 O7 93.8(16) . . ?
O8 P4 S8 111.5(9) . . ?
O7 P4 S8 100.5(10) . . ?
O8 P4 S7 116.9(10) . . ?
O7 P4 S7 111.8(11) . . ?
S8 P4 S7 118.2(3) . . ?
Ag2 Pt1 Ag2 116.76(2) . 3_565 ?
Ag2 Pt1 Ag2 116.76(2) . 2_665 ?
Ag2 Pt1 Ag2 116.76(2) 3_565 2_665 ?
Ag2 Pt1 Ag4 115.74(4) . 3_565 ?
Ag2 Pt1 Ag4 62.51(4) 3_565 3_565 ?
Ag2 Pt1 Ag4 117.27(4) 2_665 3_565 ?
Ag2 Pt1 Ag4 62.51(4) . . ?
Ag2 Pt1 Ag4 117.27(4) 3_565 . ?
Ag2 Pt1 Ag4 115.74(4) 2_665 . ?
Ag4 Pt1 Ag4 64.45(5) 3_565 . ?
Ag2 Pt1 Ag4 117.27(4) . 2_665 ?
Ag2 Pt1 Ag4 115.74(4) 3_565 2_665 ?
Ag2 Pt1 Ag4 62.51(4) 2_665 2_665 ?
Ag4 Pt1 Ag4 64.45(5) 3_565 2_665 ?
Ag4 Pt1 Ag4 64.45(5) . 2_665 ?
Ag2 Pt1 Ag1 63.65(4) . . ?
Ag2 Pt1 Ag1 116.95(5) 3_565 . ?
Ag2 Pt1 Ag1 63.67(4) 2_665 . ?
Ag4 Pt1 Ag1 179.02(4) 3_565 . ?
Ag4 Pt1 Ag1 115.52(3) . . ?
Ag4 Pt1 Ag1 116.48(3) 2_665 . ?
Ag2 Pt1 Ag1 116.95(5) . 2_665 ?
Ag2 Pt1 Ag1 63.67(4) 3_565 2_665 ?
Ag2 Pt1 Ag1 63.66(4) 2_665 2_665 ?
Ag4 Pt1 Ag1 116.48(3) 3_565 2_665 ?
Ag4 Pt1 Ag1 179.02(4) . 2_665 ?
Ag4 Pt1 Ag1 115.52(3) 2_665 2_665 ?
Ag1 Pt1 Ag1 63.56(4) . 2_665 ?
Ag2 Pt1 Ag1 63.67(4) . 3_565 ?
Ag2 Pt1 Ag1 63.65(4) 3_565 3_565 ?
Ag2 Pt1 Ag1 116.95(5) 2_665 3_565 ?
Ag4 Pt1 Ag1 115.52(3) 3_565 3_565 ?
Ag4 Pt1 Ag1 116.48(3) . 3_565 ?
Ag4 Pt1 Ag1 179.02(5) 2_665 3_565 ?
Ag1 Pt1 Ag1 63.56(4) . 3_565 ?
Ag1 Pt1 Ag1 63.56(4) 2_665 3_565 ?
Ag2 Pt1 Ag3 61.95(4) . 3_565 ?
Ag2 Pt1 Ag3 64.51(4) 3_565 3_565 ?
Ag2 Pt1 Ag3 178.66(4) 2_665 3_565 ?
Ag4 Pt1 Ag3 63.58(4) 3_565 3_565 ?
Ag4 Pt1 Ag3 63.52(4) . 3_565 ?
Ag4 Pt1 Ag3 117.57(5) 2_665 3_565 ?
Ag1 Pt1 Ag3 115.48(4) . 3_565 ?
Ag1 Pt1 Ag3 117.07(4) 2_665 3_565 ?
Ag1 Pt1 Ag3 62.99(4) 3_565 3_565 ?
Ag2 Pt1 Ag3 178.66(4) . 2_665 ?
Ag2 Pt1 Ag3 61.95(4) 3_565 2_665 ?
Ag2 Pt1 Ag3 64.51(4) 2_665 2_665 ?
Ag4 Pt1 Ag3 63.52(4) 3_565 2_665 ?
Ag4 Pt1 Ag3 117.57(5) . 2_665 ?
Ag4 Pt1 Ag3 63.58(4) 2_665 2_665 ?
Ag1 Pt1 Ag3 117.08(4) . 2_665 ?
Ag1 Pt1 Ag3 62.99(4) 2_665 2_665 ?
Ag1 Pt1 Ag3 115.48(4) 3_565 2_665 ?
Ag3 Pt1 Ag3 116.80(2) 3_565 2_665 ?
Ag2 Pt1 Ag3 64.51(4) . . ?
Ag2 Pt1 Ag3 178.66(4) 3_565 . ?
Ag2 Pt1 Ag3 61.95(4) 2_665 . ?
Ag4 Pt1 Ag3 117.57(5) 3_565 . ?
Ag4 Pt1 Ag3 63.58(4) . . ?
Ag4 Pt1 Ag3 63.51(4) 2_665 . ?
Ag1 Pt1 Ag3 62.99(4) . . ?
Ag1 Pt1 Ag3 115.48(4) 2_665 . ?
Ag1 Pt1 Ag3 117.08(4) 3_565 . ?
Ag3 Pt1 Ag3 116.80(2) 3_565 . ?
Ag3 Pt1 Ag3 116.80(2) 2_665 . ?
P1 S1 Ag5 100.4(2) . . ?
P1 S2 Ag6 100.5(2) . . ?
P1 S2 Ag1 97.76(19) . . ?
Ag6 S2 Ag1 74.24(12) . . ?
P2 S3 Ag2 94.0(2) . . ?
P2 S3 Ag6 104.1(2) . . ?
Ag2 S3 Ag6 67.98(11) . . ?
P2 S4 Ag7 100.6(3) . . ?
P3 S5 Ag6 101.3(3) . . ?
P3 S5 Ag7 102.2(2) . . ?
Ag6 S5 Ag7 84.25(13) . . ?
P3 S6 Ag3 109.6(3) . . ?
P4 S7 Ag7 101.5(3) . . ?
P4 S8 Ag8 99.7(3) . . ?
P4 S8 Ag4 100.0(2) . . ?
Ag8 S8 Ag4 71.38(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S2 2.545(4) . ?
Ag1 Pt1 2.7519(14) . ?
Ag1 Ag3 2.8815(18) . ?
Ag1 Ag2 2.8963(16) . ?
Ag1 Ag2 2.8970(16) 2_665 ?
Ag1 Ag1 2.8987(18) 2_665 ?
Ag1 Ag1 2.8987(18) 3_565 ?
Ag1 Ag5 2.942(2) . ?
Ag1 Ag6 3.0450(16) . ?
Ag2 S3 2.543(4) . ?
Ag2 Pt1 2.7401(11) . ?
Ag2 Ag3 2.8326(16) 3_565 ?
Ag2 Ag4 2.8464(18) . ?
Ag2 Ag6 2.8681(17) . ?
Ag2 Ag3 2.9374(16) . ?
Ag2 Ag7 3.1285(18) . ?
Ag3 S6 2.480(5) . ?
Ag3 Pt1 2.7639(11) . ?
Ag3 Ag4 2.9000(17) 2_665 ?
Ag3 Ag4 2.9027(16) . ?
Ag3 Ag7 2.9137(17) . ?
Ag3 Ag6 3.2750(18) . ?
Ag4 S8 2.542(5) . ?
Ag4 Pt1 2.7461(14) . ?
Ag4 Ag4 2.9284(19) 3_565 ?
Ag4 Ag4 2.9285(19) 2_665 ?
Ag4 Ag8 2.964(2) . ?
Ag4 Ag7 2.9977(17) . ?
Ag5 S1 2.501(4) 2_665 ?
Ag5 S1 2.502(4) . ?
Ag5 S1 2.502(4) 3_565 ?
Ag6 S2 2.500(5) . ?
Ag6 S5 2.504(5) . ?
Ag6 S3 2.587(5) . ?
Ag7 S4 2.492(5) . ?
Ag7 S7 2.510(5) . ?
Ag7 S5 2.553(5) . ?
Ag8 S8 2.538(4) . ?
Ag8 S8 2.538(4) 3_565 ?
Ag8 S8 2.538(4) 2_665 ?
C1 C2 1.521(14) . ?
C1 O1 1.52(4) . ?
C2 C3 1.538(14) . ?
C4 O2 1.44(2) . ?
C4 C5 1.48(4) . ?
C5 C6 1.45(5) . ?
C7 O3 1.40(3) . ?
C7 C8 1.528(14) . ?
C8 C9 1.535(14) . ?
C10 O4 1.44(4) . ?
C10 C11 1.517(14) . ?
C11 C12 1.528(14) . ?
C10B O4 1.43(3) . ?
C10B C11B 1.50(3) . ?
C11B C12B 1.55(3) . ?
C13 O5 1.430(14) . ?
C13 C14 1.541(14) . ?
C14 C15 1.540(14) . ?
C16 O6 1.438(14) . ?
C16 C17 1.541(14) . ?
C17 C18 1.535(14) . ?
C19 O7 1.423(14) . ?
C19 C20 1.535(14) . ?
C20 C21 1.535(14) . ?
C22 O8 1.412(14) . ?
C22 C23 1.540(14) . ?
C23 C24 1.540(14) . ?
C25 C26 1.45(4) . ?
C26 O9 1.19(3) . ?
C26 C27 1.47(4) . ?
O1 P1 1.540(17) . ?
O2 P1 1.587(13) . ?
O3 P2 1.599(13) . ?
O4 P2 1.585(15) . ?
O5 P3 1.583(13) . ?
O6 P3 1.45(3) . ?
O7 P4 1.592(13) . ?
O8 P4 1.48(2) . ?
P1 S1 1.990(6) . ?
P1 S2 2.007(7) . ?
P2 S4 1.981(8) . ?
P2 S3 2.015(8) . ?
P3 S6 1.921(9) . ?
P3 S5 2.027(8) . ?
P4 S8 1.987(7) . ?
P4 S7 2.000(8) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.335 399 81 ' '
2 0.333 0.667 0.002 401 83 ' '
3 0.667 0.333 0.669 402 82 ' '
