#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029875.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_7029875
loop_
_publ_author_name
'Zhou, Kun'
'Qin, Chao'
'Wang, Xin-Long'
'Shao, Kui-Zhan'
'Yan, Li-Kai'
'Su, Zhong-Min'
_publ_section_title
;
 Self-assembly of an all-thiol-stabilized {Ag28S23} high-nuclearity
 luminescent nanocluster with a "crab-like" shape.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10695
_journal_page_last               10699
_journal_paper_doi               10.1039/c4dt00762j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C46 H103.5 Ag14 S11.5'
_chemical_formula_weight         2535.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.276(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.416(5)
_cell_length_b                   40.031(5)
_cell_length_c                   15.177(5)
_cell_measurement_reflns_used    30781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      1.74
_cell_volume                     8744(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30781
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.5256
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, T. 1995)'
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4886
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+55.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5664
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00762j2.cif
_cod_data_source_block           www
_cod_depositor_comments          'Adding full bibliography for 7029875.cif.'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C46 H103.50 Ag14 S11.50'
_cod_database_code               7029875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.10794(11) 0.01984(4) 0.82824(10) 0.0726(5) Uani 1 1 d . . .
Ag2 Ag 0.13872(11) 0.01973(4) 0.62571(10) 0.0766(5) Uani 1 1 d . . .
Ag3 Ag 0.31767(10) 0.06502(3) 0.65468(9) 0.0568(4) Uani 1 1 d . . .
Ag4 Ag 0.28290(10) 0.06321(4) 0.87118(9) 0.0623(4) Uani 1 1 d . . .
Ag5 Ag 0.28894(12) 0.12752(4) 0.99254(10) 0.0828(5) Uani 1 1 d . . .
Ag6 Ag 0.12505(11) 0.12294(4) 0.83805(10) 0.0737(5) Uani 1 1 d . . .
Ag7 Ag 0.16464(10) 0.12316(4) 0.62913(10) 0.0705(5) Uani 1 1 d . . .
Ag8 Ag 0.36988(10) 0.12973(4) 0.55264(10) 0.0709(5) Uani 1 1 d . . .
Ag9 Ag 0.26440(13) 0.21102(4) 0.64656(11) 0.0864(6) Uani 1 1 d . . .
Ag10 Ag 0.31509(11) 0.15329(4) 0.77073(11) 0.0808(5) Uani 1 1 d . . .
Ag11 Ag 0.48348(12) 0.12827(5) 0.91694(11) 0.0878(6) Uani 1 1 d . . .
Ag12 Ag 0.52531(12) 0.12986(4) 0.70215(10) 0.0772(5) Uani 1 1 d . . .
Ag13 Ag 0.22143(13) 0.21026(4) 0.86433(12) 0.0872(6) Uani 1 1 d . . .
Ag14 Ag 0.44937(12) 0.21220(4) 0.80591(14) 0.0953(6) Uani 1 1 d . . .
C1 C 0.1088(17) -0.0561(6) 0.7234(14) 0.095(7) Uani 1 1 d U . .
C2 C 0.0744(19) -0.0750(6) 0.8019(17) 0.142(3) Uani 1 1 d . . .
H2A H 0.1039 -0.0964 0.8095 0.213 Uiso 1 1 d R . .
H2B H 0.0825 -0.0624 0.8556 0.213 Uiso 1 1 d R . .
H2C H 0.0093 -0.0781 0.7873 0.213 Uiso 1 1 d R . .
C3 C 0.0982(19) -0.0725(6) 0.6354(18) 0.142(3) Uani 1 1 d . . .
H3A H 0.1282 -0.0939 0.6374 0.213 Uiso 1 1 d R . .
H3B H 0.0327 -0.0754 0.6224 0.213 Uiso 1 1 d R . .
H3C H 0.1236 -0.0590 0.5903 0.213 Uiso 1 1 d R . .
C4 C 0.2157(19) -0.0524(7) 0.7420(17) 0.142(3) Uani 1 1 d . . .
H4A H 0.2460 -0.0737 0.7474 0.213 Uiso 1 1 d R . .
H4B H 0.2402 -0.0401 0.6943 0.213 Uiso 1 1 d R . .
H4C H 0.2264 -0.0401 0.7960 0.213 Uiso 1 1 d R . .
C5 C 0.2762(14) 0.0292(5) 0.4491(11) 0.064(6) Uani 1 1 d . . .
C6 C 0.3556(19) 0.0084(7) 0.4941(18) 0.142(3) Uani 1 1 d . . .
H6A H 0.3853 -0.0052 0.4520 0.213 Uiso 1 1 d R . .
H6B H 0.4002 0.0236 0.5214 0.213 Uiso 1 1 d R . .
H6C H 0.3308 -0.0056 0.5384 0.213 Uiso 1 1 d R . .
C7 C 0.3168(19) 0.0518(7) 0.3833(17) 0.142(3) Uani 1 1 d . . .
H7A H 0.3480 0.0393 0.3398 0.213 Uiso 1 1 d R . .
H7B H 0.2685 0.0650 0.3547 0.213 Uiso 1 1 d R . .
H7C H 0.3606 0.0661 0.4148 0.213 Uiso 1 1 d R . .
C8 C 0.2088(19) 0.0067(7) 0.4007(18) 0.142(3) Uani 1 1 d . . .
H8A H 0.2394 -0.0069 0.3591 0.213 Uiso 1 1 d R . .
H8B H 0.1808 -0.0073 0.4430 0.213 Uiso 1 1 d R . .
H8C H 0.1616 0.0199 0.3701 0.213 Uiso 1 1 d R . .
C9 C 0.1876(17) 0.0220(6) 1.0425(12) 0.092(7) Uani 1 1 d U . .
C10 C 0.209(2) 0.0445(9) 1.1193(19) 0.173(5) Uani 1 1 d . . .
H10A H 0.2295 0.0306 1.1684 0.259 Uiso 1 1 d R . .
H10B H 0.2592 0.0590 1.1048 0.259 Uiso 1 1 d R . .
H10C H 0.1569 0.0575 1.1346 0.259 Uiso 1 1 d R . .
C11 C 0.108(2) 0.0038(8) 1.0745(19) 0.173(5) Uani 1 1 d . . .
H11A H 0.1278 -0.0113 1.1208 0.259 Uiso 1 1 d R . .
H11B H 0.0628 0.0191 1.0962 0.259 Uiso 1 1 d R . .
H11C H 0.0799 -0.0085 1.0257 0.259 Uiso 1 1 d R . .
C12 C 0.263(2) -0.0009(8) 1.019(2) 0.173(5) Uani 1 1 d . . .
H12A H 0.2800 -0.0156 1.0678 0.259 Uiso 1 1 d R . .
H12B H 0.2425 -0.0139 0.9689 0.259 Uiso 1 1 d R . .
H12C H 0.3166 0.0120 1.0054 0.259 Uiso 1 1 d R . .
C13 C 0.4885(13) 0.0345(5) 0.7985(12) 0.068(6) Uani 1 1 d U . .
C14 C 0.4892(19) 0.0195(7) 0.8832(17) 0.142(3) Uani 1 1 d . . .
H14A H 0.5283 0.0001 0.8868 0.213 Uiso 1 1 d R . .
H14B H 0.5115 0.0356 0.9261 0.213 Uiso 1 1 d R . .
H14C H 0.4267 0.0133 0.8947 0.213 Uiso 1 1 d R . .
C15 C 0.4579(19) 0.0063(7) 0.7303(18) 0.142(3) Uani 1 1 d U . .
H15A H 0.4968 -0.0130 0.7376 0.213 Uiso 1 1 d R . .
H15B H 0.3954 0.0006 0.7432 0.213 Uiso 1 1 d R . .
H15C H 0.4588 0.0142 0.6706 0.213 Uiso 1 1 d R . .
C16 C 0.5823(19) 0.0417(7) 0.7687(18) 0.142(3) Uani 1 1 d U . .
H16A H 0.6219 0.0224 0.7747 0.213 Uiso 1 1 d R . .
H16B H 0.5782 0.0488 0.7081 0.213 Uiso 1 1 d R . .
H16C H 0.6077 0.0594 0.8051 0.213 Uiso 1 1 d R . .
C17 C -0.0429(12) 0.0931(5) 0.6907(12) 0.060(5) Uani 1 1 d . . .
C18 C -0.068(2) 0.1292(6) 0.6867(18) 0.142(3) Uani 1 1 d . . .
H18A H -0.1333 0.1318 0.6710 0.213 Uiso 1 1 d R . .
H18B H -0.0540 0.1392 0.7433 0.213 Uiso 1 1 d R . .
H18C H -0.0327 0.1399 0.6432 0.213 Uiso 1 1 d R . .
C19 C -0.0665(19) 0.0778(7) 0.6016(17) 0.142(3) Uani 1 1 d . . .
H19A H -0.1310 0.0808 0.5841 0.213 Uiso 1 1 d R . .
H19B H -0.0290 0.0883 0.5592 0.213 Uiso 1 1 d R . .
H19C H -0.0525 0.0544 0.6044 0.213 Uiso 1 1 d R . .
C20 C -0.1005(19) 0.0739(7) 0.7529(18) 0.142(3) Uani 1 1 d . . .
H20A H -0.1657 0.0769 0.7389 0.213 Uiso 1 1 d R . .
H20B H -0.0851 0.0507 0.7495 0.213 Uiso 1 1 d R . .
H20C H -0.0852 0.0820 0.8115 0.213 Uiso 1 1 d R . .
C21 C 0.1819(15) 0.1695(6) 0.4246(14) 0.084(6) Uiso 1 1 d . . .
C25 C 0.0714(14) 0.1681(5) 1.0333(13) 0.076(6) Uani 1 1 d DU . .
C29 C 0.4772(18) 0.1100(7) 1.1387(16) 0.108(8) Uani 1 1 d U . .
C30 C 0.444(3) 0.0883(12) 1.212(3) 0.179(9) Uani 0.70 1 d PU A 1
H30A H 0.4707 0.0951 1.2685 0.268 Uiso 0.70 1 d PR A 1
H30B H 0.3779 0.0886 1.2123 0.268 Uiso 0.70 1 d PR A 1
H30C H 0.4649 0.0661 1.1990 0.268 Uiso 0.70 1 d PR A 1
C32A C 0.488(3) 0.1449(12) 1.146(3) 0.179(9) Uani 0.75 1 d P A 1
H32D H 0.5141 0.1506 1.2038 0.268 Uiso 0.75 1 d PR A 1
H32E H 0.5313 0.1499 1.1028 0.268 Uiso 0.75 1 d PR A 1
C31 C 0.572(3) 0.0939(10) 1.150(2) 0.179(9) Uani 0.85 1 d P A 2
H31A H 0.6013 0.1004 1.2061 0.268 Uiso 0.85 1 d PR A 2
H31B H 0.5667 0.0700 1.1480 0.268 Uiso 0.85 1 d PR A 2
H31C H 0.6087 0.1015 1.1035 0.268 Uiso 0.85 1 d PR A 2
C32 C 0.405(4) 0.1285(13) 1.195(3) 0.179(9) Uani 0.70 1 d P A 2
H32A H 0.4326 0.1354 1.2513 0.268 Uiso 0.70 1 d PR A 2
H32B H 0.3825 0.1477 1.1628 0.268 Uiso 0.70 1 d PR A 2
H32C H 0.3540 0.1136 1.2044 0.268 Uiso 0.70 1 d PR A 2
C33 C 0.5925(14) 0.1138(7) 0.4922(13) 0.092(7) Uani 1 1 d U . .
C34 C 0.550(2) 0.1408(8) 0.432(2) 0.173(5) Uani 1 1 d . . .
H34A H 0.5951 0.1481 0.3918 0.259 Uiso 1 1 d R . .
H34B H 0.4942 0.1342 0.3994 0.259 Uiso 1 1 d R . .
H34C H 0.5369 0.1587 0.4713 0.259 Uiso 1 1 d R . .
C35 C 0.614(2) 0.0851(8) 0.432(2) 0.173(5) Uani 1 1 d . . .
H35A H 0.6579 0.0915 0.3906 0.259 Uiso 1 1 d R . .
H35B H 0.6376 0.0665 0.4667 0.259 Uiso 1 1 d R . .
H35C H 0.5564 0.0787 0.4014 0.259 Uiso 1 1 d R . .
C36 C 0.677(2) 0.1195(8) 0.533(2) 0.173(5) Uani 1 1 d . . .
H36A H 0.7220 0.1270 0.4930 0.259 Uiso 1 1 d R . .
H36B H 0.6645 0.1370 0.5735 0.259 Uiso 1 1 d R . .
H36C H 0.7011 0.1004 0.5649 0.259 Uiso 1 1 d R . .
C37 C 0.0384(17) 0.2500 0.7136(17) 0.063(7) Uani 1 2 d SDU . .
C38 C 0.014(3) 0.2324(10) 0.625(3) 0.116(18) Uiso 0.50 1 d P . 1
H38A H -0.0525 0.2329 0.6126 0.174 Uiso 0.50 1 d PR . 1
H38B H 0.0437 0.2441 0.5793 0.174 Uiso 0.50 1 d PR . 1
H38C H 0.0346 0.2096 0.6273 0.174 Uiso 0.50 1 d PR . 1
C40 C -0.010(3) 0.2321(14) 0.784(3) 0.15(3) Uani 0.50 1 d P . 1
H40A H -0.0761 0.2319 0.7709 0.220 Uiso 0.50 1 d PR . 1
H40C H 0.0033 0.2478 0.8372 0.220 Uiso 0.50 1 d PR . 1
C39 C 0.008(3) 0.2134(4) 0.704(3) 0.088(12) Uani 0.50 1 d PDU . 2
H39A H -0.0575 0.2127 0.6890 0.131 Uiso 0.50 1 d PR . 2
C41 C 0.403(2) 0.2500 1.0263(18) 0.065(8) Uani 1 2 d S . .
C42 C 0.337(4) 0.2304(13) 1.081(3) 0.14(2) Uani 0.50 1 d P . 1
H42A H 0.3587 0.2301 1.1418 0.204 Uiso 0.50 1 d PR . 1
H42B H 0.2772 0.2409 1.0750 0.204 Uiso 0.50 1 d PR . 1
H42C H 0.3327 0.2080 1.0587 0.204 Uiso 0.50 1 d PR . 1
C44 C 0.493(3) 0.2315(11) 1.033(3) 0.105(18) Uani 0.50 1 d P . 1
H44A H 0.5173 0.2313 1.0933 0.158 Uiso 0.50 1 d PR . 1
H44C H 0.5350 0.2435 0.9975 0.158 Uiso 0.50 1 d PR . 1
C43 C 0.413(5) 0.2154(14) 1.049(4) 0.126(19) Uani 0.50 1 d PU . 2
H43A H 0.4366 0.2141 1.1097 0.189 Uiso 0.50 1 d PR . 2
H43B H 0.3562 0.2032 1.0419 0.189 Uiso 0.50 1 d PR . 2
H43C H 0.4709 0.2087 1.0107 0.189 Uiso 0.50 1 d PR . 2
C45 C 0.489(2) 0.2500 0.5803(17) 0.066(8) Uani 1 2 d S . .
C46 C 0.566(3) 0.2273(13) 0.602(3) 0.105(18) Uani 0.50 1 d P . 1
H46B H 0.5954 0.2368 0.6545 0.158 Uiso 0.50 1 d PR . 1
H46C H 0.5434 0.2047 0.6160 0.158 Uiso 0.50 1 d PR . 1
C48 C 0.444(4) 0.2304(11) 0.501(3) 0.117(17) Uiso 0.50 1 d P . 1
H48A H 0.4851 0.2303 0.4540 0.175 Uiso 0.50 1 d PR . 1
H48C H 0.3880 0.2423 0.4829 0.175 Uiso 0.50 1 d PR . 1
C47 C 0.508(4) 0.2139(15) 0.558(4) 0.12(2) Uani 0.50 1 d PU . 2
C49 C 0.6850(15) 0.1721(6) 0.8548(16) 0.093(7) Uani 1 1 d . . .
C50 C 0.697(2) 0.1905(8) 0.936(2) 0.173(5) Uani 1 1 d . . .
H50A H 0.7614 0.1933 0.9530 0.259 Uiso 1 1 d R . .
H50B H 0.6687 0.2119 0.9250 0.259 Uiso 1 1 d R . .
H50C H 0.6662 0.1795 0.9825 0.259 Uiso 1 1 d R . .
C51 C 0.729(2) 0.1382(8) 0.871(2) 0.173(5) Uani 1 1 d . . .
H51A H 0.7939 0.1398 0.8888 0.259 Uiso 1 1 d R . .
H51B H 0.6967 0.1274 0.9169 0.259 Uiso 1 1 d R . .
H51C H 0.7213 0.1255 0.8178 0.259 Uiso 1 1 d R . .
C52 C 0.732(2) 0.1878(8) 0.783(2) 0.173(5) Uani 1 1 d . . .
H52A H 0.7966 0.1911 0.7986 0.259 Uiso 1 1 d R . .
H52B H 0.7247 0.1742 0.7312 0.259 Uiso 1 1 d R . .
H52C H 0.7027 0.2091 0.7718 0.259 Uiso 1 1 d R . .
S1 S 0.0525(4) -0.01635(14) 0.7134(3) 0.0760(16) Uani 1 1 d . . .
S2 S 0.2165(3) 0.05548(11) 0.5280(3) 0.0578(13) Uani 1 1 d . . .
S3 S 0.1504(3) 0.05267(13) 0.9543(3) 0.0670(14) Uani 1 1 d . . .
S4 S 0.4152(3) 0.07118(11) 0.7860(3) 0.0532(12) Uani 1 1 d . . .
S5 S 0.0805(3) 0.08636(11) 0.7199(3) 0.0559(13) Uani 1 1 d . . .
S6 S 0.2353(3) 0.16456(11) 0.5416(3) 0.0561(13) Uani 1 1 d . B .
S7 S 0.1616(3) 0.16338(12) 0.9505(3) 0.0626(14) Uani 1 1 d . C .
S8 S 0.4246(4) 0.09603(14) 1.0327(3) 0.0752(16) Uani 1 1 d . A .
S9 S 0.5101(3) 0.09825(12) 0.5691(3) 0.0642(14) Uani 1 1 d . . .
S10 S 0.1623(4) 0.2500 0.7401(4) 0.0531(17) Uani 1 2 d S . .
S11 S 0.3602(5) 0.2500 0.9107(4) 0.0579(18) Uani 1 2 d S . .
S12 S 0.4071(5) 0.2500 0.6691(4) 0.0607(19) Uani 1 2 d S . .
S13 S 0.5604(3) 0.16617(13) 0.8246(3) 0.0637(14) Uani 1 1 d . . .
C22 C 0.119(4) 0.1413(14) 0.398(4) 0.058(17) Uani 0.30 1 d PU B 1
H22B H 0.1637 0.1198 0.4025 0.087 Uiso 0.30 1 d PR B 1
C23 C 0.139(4) 0.2022(11) 0.413(3) 0.157(17) Uiso 0.70 1 d P B 1
H23A H 0.1131 0.2048 0.3538 0.236 Uiso 0.70 1 d PR B 1
H23C H 0.2004 0.2176 0.4232 0.236 Uiso 0.70 1 d PR B 1
C24 C 0.264(4) 0.1726(18) 0.364(4) 0.12(2) Uani 0.40 1 d PU B 1
H24A H 0.2427 0.1753 0.3030 0.176 Uiso 0.40 1 d PR B 1
H24B H 0.2928 0.1920 0.3855 0.176 Uiso 0.40 1 d PR B 1
H24C H 0.3038 0.1533 0.3691 0.176 Uiso 0.40 1 d PR B 1
C22A C 0.199(3) 0.1371(11) 0.371(3) 0.126(16) Uiso 0.60 1 d P B 2
H22F H 0.1701 0.1188 0.4002 0.189 Uiso 0.60 1 d PR B 2
C23A C 0.073(4) 0.1728(14) 0.441(3) 0.127(18) Uani 0.50 1 d PU B 2
H23D H 0.0393 0.1756 0.3846 0.190 Uiso 0.50 1 d PR B 2
C24A C 0.227(4) 0.1994(12) 0.387(3) 0.099(15) Uani 0.50 1 d PU B 2
H24F H 0.2914 0.1938 0.3868 0.148 Uiso 0.50 1 d PR B 2
C26 C 0.004(3) 0.1385(8) 1.024(3) 0.155(18) Uiso 0.65 1 d PDU C 1
H26A H -0.0441 0.1402 1.0653 0.232 Uiso 0.65 1 d PR C 1
H26B H -0.0232 0.1398 0.9651 0.232 Uiso 0.65 1 d PR C 1
C27 C 0.121(3) 0.1853(12) 1.113(3) 0.137(17) Uiso 0.60 1 d PU C 1
H27A H 0.0778 0.1886 1.1577 0.206 Uiso 0.60 1 d PR C 1
H27B H 0.1699 0.1706 1.1346 0.206 Uiso 0.60 1 d PR C 1
C27A C 0.087(3) 0.1388(9) 1.098(2) 0.108(14) Uani 0.50 1 d PDU C 2
H27D H 0.0418 0.1403 1.1418 0.163 Uiso 0.50 1 d PR C 2
H27F H 0.1482 0.1389 1.1259 0.163 Uiso 0.50 1 d PR C 2
C28 C 0.081(4) 0.2040(13) 1.064(4) 0.16(2) Uiso 0.60 1 d PU C 2
H28B H 0.1461 0.2077 1.0968 0.241 Uiso 0.60 1 d PR C 2
H28C H 0.0684 0.2176 1.0127 0.241 Uiso 0.60 1 d PR C 2
C26A C -0.006(3) 0.1878(11) 0.999(3) 0.142(15) Uani 0.65 1 d PU C 3
H26D H -0.0515 0.1903 1.0427 0.213 Uiso 0.65 1 d PR C 3
H26E H 0.0133 0.2094 0.9803 0.213 Uiso 0.65 1 d PR C 3
H26F H -0.0323 0.1755 0.9498 0.213 Uiso 0.65 1 d PR C 3
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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 Ag1 S3 172.93(18) . .
S1 Ag1 Ag4 137.13(13) . .
S3 Ag1 Ag4 49.52(12) . .
S1 Ag1 Ag2 48.53(13) . .
S3 Ag1 Ag2 138.42(13) . .
Ag4 Ag1 Ag2 92.75(5) . .
S1 Ag2 S2 175.46(19) . .
S1 Ag2 Ag1 48.67(14) . .
S2 Ag2 Ag1 135.01(13) . .
S1 Ag2 Ag3 136.26(15) . .
S2 Ag2 Ag3 48.26(12) . .
Ag1 Ag2 Ag3 91.31(6) . .
S2 Ag3 S4 176.08(17) . .
S2 Ag3 Ag8 83.50(12) . .
S4 Ag3 Ag8 100.42(12) . .
S2 Ag3 Ag2 48.51(12) . .
S4 Ag3 Ag2 127.76(12) . .
Ag8 Ag3 Ag2 128.50(6) . .
S2 Ag3 Ag7 68.50(12) . .
S4 Ag3 Ag7 113.17(12) . .
Ag8 Ag3 Ag7 61.59(5) . .
Ag2 Ag3 Ag7 81.35(6) . .
S2 Ag3 Ag4 132.06(12) . .
S4 Ag3 Ag4 45.35(11) . .
Ag8 Ag3 Ag4 123.78(6) . .
Ag2 Ag3 Ag4 87.56(5) . .
Ag7 Ag3 Ag4 89.65(5) . .
S3 Ag4 S4 177.42(18) . .
S3 Ag4 Ag1 49.16(13) . .
S4 Ag4 Ag1 128.82(13) . .
S3 Ag4 Ag5 80.34(14) . .
S4 Ag4 Ag5 102.15(12) . .
Ag1 Ag4 Ag5 124.96(6) . .
S3 Ag4 Ag6 69.20(13) . .
S4 Ag4 Ag6 112.57(12) . .
Ag1 Ag4 Ag6 80.16(6) . .
Ag5 Ag4 Ag6 59.86(5) . .
S3 Ag4 Ag3 133.72(13) . .
S4 Ag4 Ag3 45.34(11) . .
Ag1 Ag4 Ag3 88.37(5) . .
Ag5 Ag4 Ag3 123.52(6) . .
Ag6 Ag4 Ag3 88.60(5) . .
S8 Ag5 S7 174.83(19) . .
S8 Ag5 Ag11 49.43(13) . .
S7 Ag5 Ag11 126.51(13) . .
S8 Ag5 Ag4 73.31(14) . .
S7 Ag5 Ag4 109.78(13) . .
Ag11 Ag5 Ag4 77.71(6) . .
S8 Ag5 Ag6 135.37(14) . .
S7 Ag5 Ag6 47.35(12) . .
Ag11 Ag5 Ag6 111.83(7) . .
Ag4 Ag5 Ag6 62.45(5) . .
S5 Ag6 S7 174.98(18) . .
S5 Ag6 Ag10 101.05(13) . .
S7 Ag6 Ag10 79.27(12) . .
S5 Ag6 Ag5 137.44(13) . .
S7 Ag6 Ag5 47.33(13) . .
Ag10 Ag6 Ag5 66.99(6) . .
S5 Ag6 Ag7 47.22(12) . .
S7 Ag6 Ag7 130.57(13) . .
Ag10 Ag6 Ag7 59.30(5) . .
Ag5 Ag6 Ag7 122.97(7) . .
S5 Ag6 Ag4 79.86(12) . .
S7 Ag6 Ag4 104.99(14) . .
Ag10 Ag6 Ag4 74.41(5) . .
Ag5 Ag6 Ag4 57.69(5) . .
Ag7 Ag6 Ag4 89.58(5) . .
S6 Ag7 S5 173.42(17) . .
S6 Ag7 Ag10 79.48(12) . .
S5 Ag7 Ag10 101.06(13) . .
S6 Ag7 Ag3 104.93(13) . .
S5 Ag7 Ag3 81.50(12) . .
Ag10 Ag7 Ag3 75.99(5) . .
S6 Ag7 Ag8 47.08(12) . .
S5 Ag7 Ag8 139.21(13) . .
Ag10 Ag7 Ag8 67.26(5) . .
Ag3 Ag7 Ag8 57.95(5) . .
S6 Ag7 Ag6 130.39(12) . .
S5 Ag7 Ag6 46.73(11) . .
Ag10 Ag7 Ag6 59.77(5) . .
Ag3 Ag7 Ag6 92.17(5) . .
Ag8 Ag7 Ag6 124.21(6) . .
S9 Ag8 S6 175.79(18) . .
S9 Ag8 Ag12 49.47(12) . .
S6 Ag8 Ag12 126.98(12) . .
S9 Ag8 Ag3 74.76(13) . .
S6 Ag8 Ag3 107.49(12) . .
Ag12 Ag8 Ag3 79.82(6) . .
S9 Ag8 Ag7 134.73(13) . .
S6 Ag8 Ag7 47.13(12) . .
Ag12 Ag8 Ag7 111.95(6) . .
Ag3 Ag8 Ag7 60.46(4) . .
S6 Ag9 S12 130.05(18) . .
S6 Ag9 S10 135.96(18) . .
S12 Ag9 S10 92.07(17) . .
S6 Ag9 Ag10 81.57(12) . .
S12 Ag9 Ag10 102.41(13) . .
S10 Ag9 Ag10 103.84(12) . .
S6 Ag9 Ag9 138.88(11) . 4_565
S12 Ag9 Ag9 52.94(10) . 4_565
S10 Ag9 Ag9 53.42(9) . 4_565
Ag10 Ag9 Ag9 139.38(4) . 4_565
Ag13 Ag10 Ag9 67.85(6) . .
Ag13 Ag10 Ag14 68.68(6) . .
Ag9 Ag10 Ag14 69.65(6) . .
Ag13 Ag10 Ag7 107.11(7) . .
Ag9 Ag10 Ag7 74.99(6) . .
Ag14 Ag10 Ag7 143.18(7) . .
Ag13 Ag10 Ag6 74.11(6) . .
Ag9 Ag10 Ag6 107.74(7) . .
Ag14 Ag10 Ag6 140.62(7) . .
Ag7 Ag10 Ag6 60.93(5) . .
Ag13 Ag10 Ag11 103.83(7) . .
Ag9 Ag10 Ag11 140.97(7) . .
Ag14 Ag10 Ag11 71.89(6) . .
Ag7 Ag10 Ag11 140.38(7) . .
Ag6 Ag10 Ag11 105.96(6) . .
S8 Ag11 S13 168.3(2) . .
S8 Ag11 Ag5 49.47(14) . .
S13 Ag11 Ag5 133.45(13) . .
S8 Ag11 Ag10 112.15(15) . .
S13 Ag11 Ag10 76.34(13) . .
Ag5 Ag11 Ag10 67.04(6) . .
S8 Ag11 Ag12 145.29(15) . .
S13 Ag11 Ag12 45.53(13) . .
Ag5 Ag11 Ag12 125.40(7) . .
Ag10 Ag11 Ag12 60.87(5) . .
S9 Ag12 S13 170.71(18) . .
S9 Ag12 Ag8 49.50(13) . .
S13 Ag12 Ag8 133.07(13) . .
S9 Ag12 Ag11 143.31(14) . .
S13 Ag12 Ag11 45.33(13) . .
Ag8 Ag12 Ag11 123.38(7) . .
S7 Ag13 S10 138.25(19) . .
S7 Ag13 S11 127.10(18) . .
S10 Ag13 S11 92.13(17) . .
S7 Ag13 Ag10 81.69(13) . .
S10 Ag13 Ag10 104.96(12) . .
S11 Ag13 Ag10 103.19(13) . .
S7 Ag13 Ag13 139.43(12) . 4_565
S10 Ag13 Ag13 51.84(10) . 4_565
S11 Ag13 Ag13 52.62(10) . 4_565
Ag10 Ag13 Ag13 138.54(4) . 4_565
S13 Ag14 S11 135.53(19) . .
S13 Ag14 S12 130.50(19) . .
S11 Ag14 S12 92.76(17) . .
S13 Ag14 Ag14 138.86(12) . 4_565
S11 Ag14 Ag14 54.24(9) . 4_565
S12 Ag14 Ag14 54.61(10) . 4_565
S13 Ag14 Ag10 81.03(13) . .
S11 Ag14 Ag10 102.99(13) . .
S12 Ag14 Ag10 100.95(13) . .
Ag14 Ag14 Ag10 140.00(4) 4_565 .
C3 C1 C2 118(2) . .
C3 C1 C4 105(2) . .
C2 C1 C4 106(2) . .
C3 C1 S1 107.1(18) . .
C2 C1 S1 110.1(16) . .
C4 C1 S1 111.8(16) . .
C1 C2 H2A 112.2 . .
C1 C2 H2B 112.0 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 104.1 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 110.0 . .
C1 C3 H3B 106.7 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 111.7 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 111.8 . .
C1 C4 H4B 108.4 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 108.2 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C8 C5 C7 107.9(19) . .
C8 C5 C6 109.9(19) . .
C7 C5 C6 108.3(19) . .
C8 C5 S2 110.4(15) . .
C7 C5 S2 107.7(15) . .
C6 C5 S2 112.5(14) . .
C5 C6 H6A 111.1 . .
C5 C6 H6B 108.2 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.1 . .
H6A C6 H6C 109.4 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 111.2 . .
C5 C7 H7B 109.6 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 107.6 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 110.9 . .
C5 C8 H8B 108.2 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.3 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C12 112(2) . .
C11 C9 C10 100(2) . .
C12 C9 C10 116(3) . .
C11 C9 S3 111.3(19) . .
C12 C9 S3 114.9(16) . .
C10 C9 S3 101.8(19) . .
C9 C10 H10A 107.5 . .
C9 C10 H10B 108.3 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 112.6 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 110.2 . .
C9 C11 H11B 110.7 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 107.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 110.7 . .
C9 C12 H12B 108.7 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.0 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C16 114(2) . .
C14 C13 C15 106.1(19) . .
C16 C13 C15 99.4(18) . .
C14 C13 S4 114.4(15) . .
C16 C13 S4 110.5(15) . .
C15 C13 S4 111.8(15) . .
C13 C14 H14A 111.7 . .
C13 C14 H14B 108.2 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 108.4 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 111.3 . .
C13 C15 H15B 105.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 111.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 111.5 . .
C13 C16 H16B 110.0 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 106.9 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C20 112.2(18) . .
C18 C17 C19 108.4(19) . .
C20 C17 C19 104.6(19) . .
C18 C17 S5 112.7(15) . .
C20 C17 S5 109.7(15) . .
C19 C17 S5 108.9(14) . .
C17 C18 H18A 110.5 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 108.6 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 111.2 . .
C17 C19 H19B 108.4 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 108.8 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 111.6 . .
C17 C20 H20B 109.0 . .
H20A C20 H20B 109.4 . .
C17 C20 H20C 107.8 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C22 114(3) . .
C23 C21 C24A 55(3) . .
C22 C21 C24A 141(3) . .
C23 C21 C22A 140(3) . .
C22 C21 C22A 48(3) . .
C24A C21 C22A 113(3) . .
C23 C21 C24 101(3) . .
C22 C21 C24 112(4) . .
C24A C21 C24 49(3) . .
C22A C21 C24 67(3) . .
C23 C21 C23A 62(3) . .
C22 C21 C23A 61(3) . .
C24A C21 C23A 116(3) . .
C22A C21 C23A 109(3) . .
C24 C21 C23A 151(3) . .
C23 C21 S6 111(2) . .
C22 C21 S6 112(2) . .
C24A C21 S6 106(2) . .
C22A C21 S6 110(2) . .
C24 C21 S6 106(3) . .
C23A C21 S6 102(2) . .
C26A C25 C28 69(3) . .
C26A C25 C27A 137(3) . .
C28 C25 C27A 121(3) . .
C26A C25 C26 85(3) . .
C28 C25 C26 144(3) . .
C27A C25 C26 62(2) . .
C26A C25 C27 111(3) . .
C28 C25 C27 46(2) . .
C27A C25 C27 78(3) . .
C26 C25 C27 133(3) . .
C26A C25 S7 112(2) . .
C28 C25 S7 104(2) . .
C27A C25 S7 105.7(19) . .
C26 C25 S7 109(2) . .
C27 C25 S7 105(2) . .
C32A C29 C30 123(3) . .
C32A C29 C31 109(3) . .
C30 C29 C31 89(3) . .
C32A C29 C32 64(2) . .
C30 C29 C32 68(3) . .
C31 C29 C32 139(3) . .
C32A C29 S8 114(2) . .
C30 C29 S8 110(2) . .
C31 C29 S8 107(2) . .
C32 C29 S8 112(2) . .
C29 C30 H30A 111.8 . .
C29 C30 H30B 110.7 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 105.8 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C32A H32D 110.1 . .
C29 C32A H32E 102.9 . .
H32D C32A H32E 109.5 . .
C29 C31 H31A 109.7 . .
C29 C31 H31B 110.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 108.2 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 111.4 . .
C29 C32 H32B 108.2 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 108.9 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36 C33 C35 101(2) . .
C36 C33 C34 118(3) . .
C35 C33 C34 106(2) . .
C36 C33 S9 111.7(18) . .
C35 C33 S9 106.8(19) . .
C34 C33 S9 112.0(16) . .
C33 C34 H34A 109.7 . .
C33 C34 H34B 114.3 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 104.2 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 111.0 . .
C33 C35 H35B 109.9 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 107.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 112.9 . .
C33 C36 H36B 102.6 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 112.7 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C40 C37 C40 57(5) . 4_565
C40 C37 C39 58(2) . .
C40 C37 C39 113(4) 4_565 .
C40 C37 C39 113(4) . 4_565
C40 C37 C39 58(2) 4_565 4_565
C39 C37 C39 146(4) . 4_565
C40 C37 C38 108(3) . .
C40 C37 C38 139(3) 4_565 .
C39 C37 C38 55(2) . .
C39 C37 C38 108(3) 4_565 .
C40 C37 C38 139(3) . 4_565
C40 C37 C38 108(3) 4_565 4_565
C39 C37 C38 108(3) . 4_565
C39 C37 C38 55(2) 4_565 4_565
C38 C37 C38 54(3) . 4_565
C40 C37 S10 110(2) . .
C40 C37 S10 110(2) 4_565 .
C39 C37 S10 107.0(19) . .
C39 C37 S10 107.0(19) 4_565 .
C38 C37 S10 112(2) . .
C38 C37 S10 112(2) 4_565 .
C38 C38 C37 62.8(17) 4_565 .
C38 C38 H38A 88.9 4_565 .
C37 C38 H38A 109.9 . .
C38 C38 H38B 60.9 4_565 .
C37 C38 H38B 108.4 . .
H38A C38 H38B 109.5 . .
C38 C38 H38C 161.6 4_565 .
C37 C38 H38C 110.2 . .
H38A C38 H38C 109.4 . .
H38B C38 H38C 109.5 . .
C40 C40 C37 61(2) 4_565 .
C40 C40 H40A 90.6 4_565 .
C37 C40 H40A 110.6 . .
C40 C40 H40C 52.5 4_565 .
C37 C40 H40C 101.2 . .
H40A C40 H40C 108.2 . .
C37 C39 H38C 95.9 . .
C37 C39 H39A 108.5 . .
H38C C39 H39A 97.5 . .
C43 C41 C43 150(5) . 4_565
C43 C41 C44 112(4) . 4_565
C43 C41 C44 55(3) 4_565 4_565
C43 C41 C44 55(3) . .
C43 C41 C44 112(4) 4_565 .
C44 C41 C44 59(4) 4_565 .
C43 C41 C42 55(3) . .
C43 C41 C42 115(5) 4_565 .
C44 C41 C42 142(3) 4_565 .
C44 C41 C42 106(3) . .
C43 C41 C42 115(5) . 4_565
C43 C41 C42 55(3) 4_565 4_565
C44 C41 C42 106(3) 4_565 4_565
C44 C41 C42 142(3) . 4_565
C42 C41 C42 62(5) . 4_565
C43 C41 S11 105(3) . .
C43 C41 S11 105(3) 4_565 .
C44 C41 S11 108(2) 4_565 .
C44 C41 S11 108(2) . .
C42 C41 S11 110(2) . .
C42 C41 S11 110(2) 4_565 .
C41 C42 C42 59(2) . 4_565
C41 C42 H42A 111.0 . .
C42 C42 H42A 90.9 4_565 .
C41 C42 H42B 108.3 . .
C42 C42 H42B 64.2 4_565 .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.1 . .
C42 C42 H42C 159.4 4_565 .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C42 H43B 91.9 . .
C42 C42 H43B 148.7 4_565 .
H42A C42 H43B 111.5 . .
H42B C42 H43B 123.1 . .
H42C C42 H43B 18.4 . .
C44 C44 C41 60(2) 4_565 .
C44 C44 H44A 90.6 4_565 .
C41 C44 H44A 109.7 . .
C44 C44 H44C 60.1 4_565 .
C41 C44 H44C 106.8 . .
H44A C44 H44C 109.5 . .
C44 C44 H43C 153.7 4_565 .
C41 C44 H43C 99.5 . .
H44A C44 H43C 113.4 . .
H44C C44 H43C 117.1 . .
C41 C43 H42C 100.2 . .
C41 C43 H43A 108.2 . .
H42C C43 H43A 99.1 . .
C41 C43 H43B 112.8 . .
H42C C43 H43B 21.4 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 100.6 . .
H42C C43 H43C 140.7 . .
H43A C43 H43C 105.5 . .
H43B C43 H43C 119.4 . .
C47 C45 C47 146(5) . 4_565
C47 C45 C46 120(4) . 4_565
C47 C45 C46 46(3) 4_565 4_565
C47 C45 C46 46(3) . .
C47 C45 C46 120(4) 4_565 .
C46 C45 C46 77(5) 4_565 .
C47 C45 C48 54(3) . .
C47 C45 C48 113(4) 4_565 .
C46 C45 C48 141(3) 4_565 .
C46 C45 C48 98(3) . .
C47 C45 C48 113(4) . 4_565
C47 C45 C48 54(3) 4_565 4_565
C46 C45 C48 98(3) 4_565 4_565
C46 C45 C48 141(3) . 4_565
C48 C45 C48 61(4) . 4_565
C47 C45 S12 107(2) . .
C47 C45 S12 107(2) 4_565 .
C46 C45 S12 110(2) 4_565 .
C46 C45 S12 110(2) . .
C48 C45 S12 108(2) . .
C48 C45 S12 108(2) 4_565 .
C45 C46 C46 51(3) . 4_565
C45 C46 H46B 103.5 . .
C46 C46 H46B 66.5 4_565 .
C45 C46 H46C 111.5 . .
C46 C46 H46C 156.2 4_565 .
H46B C46 H46C 108.7 . .
C48 C48 C45 59.5(19) 4_565 .
C48 C48 H48A 90.3 4_565 .
C45 C48 H48A 109.0 . .
C48 C48 H48C 60.2 4_565 .
C45 C48 H48C 106.5 . .
H48A C48 H48C 109.4 . .
C45 C47 H46C 103.7 . .
C50 C49 C52 113(3) . .
C50 C49 C51 107(2) . .
C52 C49 C51 108(2) . .
C50 C49 S13 110.2(19) . .
C52 C49 S13 110.9(17) . .
C51 C49 S13 108.6(19) . .
C49 C50 H50A 110.9 . .
C49 C50 H50B 106.4 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 111.1 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 112.4 . .
C49 C51 H51B 107.9 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 108.1 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 111.3 . .
C49 C52 H52B 109.6 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 107.5 . .
H52A C52 H52C 109.4 . .
H52B C52 H52C 109.5 . .
C1 S1 Ag2 109.9(7) . .
C1 S1 Ag1 110.4(8) . .
Ag2 S1 Ag1 82.79(18) . .
C5 S2 Ag3 109.2(7) . .
C5 S2 Ag2 108.3(6) . .
Ag3 S2 Ag2 83.24(15) . .
C9 S3 Ag1 105.3(8) . .
C9 S3 Ag4 106.8(7) . .
Ag1 S3 Ag4 81.32(15) . .
C13 S4 Ag3 108.4(7) . .
C13 S4 Ag4 108.3(6) . .
Ag3 S4 Ag4 89.31(16) . .
C17 S5 Ag6 108.0(6) . .
C17 S5 Ag7 106.7(6) . .
Ag6 S5 Ag7 86.04(16) . .
C21 S6 Ag8 114.2(7) . .
C21 S6 Ag7 115.3(7) . .
Ag8 S6 Ag7 85.79(16) . .
C21 S6 Ag9 124.6(7) . .
Ag8 S6 Ag9 106.72(18) . .
Ag7 S6 Ag9 103.07(17) . .
C25 S7 Ag5 115.8(7) . .
C25 S7 Ag6 114.5(7) . .
Ag5 S7 Ag6 85.32(17) . .
C25 S7 Ag13 123.8(6) . .
Ag5 S7 Ag13 108.17(19) . .
Ag6 S7 Ag13 101.90(17) . .
C29 S8 Ag11 109.8(10) . .
C29 S8 Ag5 111.0(8) . .
Ag11 S8 Ag5 81.11(17) . .
C33 S9 Ag12 109.3(8) . .
C33 S9 Ag8 109.4(7) . .
Ag12 S9 Ag8 81.04(16) . .
C37 S10 Ag13 116.4(6) . 4_565
C37 S10 Ag13 116.4(6) . .
Ag13 S10 Ag13 76.3(2) 4_565 .
C37 S10 Ag9 117.3(7) . 4_565
Ag13 S10 Ag9 81.73(12) 4_565 4_565
Ag13 S10 Ag9 126.3(3) . 4_565
C37 S10 Ag9 117.3(7) . .
Ag13 S10 Ag9 126.3(3) 4_565 .
Ag13 S10 Ag9 81.73(12) . .
Ag9 S10 Ag9 73.17(17) 4_565 .
C41 S11 Ag14 116.0(8) . .
C41 S11 Ag14 116.0(8) . 4_565
Ag14 S11 Ag14 71.51(18) . 4_565
C41 S11 Ag13 117.9(7) . .
Ag14 S11 Ag13 83.02(13) . .
Ag14 S11 Ag13 126.0(3) 4_565 .
C41 S11 Ag13 117.9(7) . 4_565
Ag14 S11 Ag13 126.0(3) . 4_565
Ag14 S11 Ag13 83.02(13) 4_565 4_565
Ag13 S11 Ag13 74.76(19) . 4_565
C45 S12 Ag9 116.2(8) . .
C45 S12 Ag9 116.2(8) . 4_565
Ag9 S12 Ag9 74.1(2) . 4_565
C45 S12 Ag14 116.7(8) . .
Ag9 S12 Ag14 84.46(13) . .
Ag9 S12 Ag14 127.0(3) 4_565 .
C45 S12 Ag14 116.7(8) . 4_565
Ag9 S12 Ag14 127.0(3) . 4_565
Ag9 S12 Ag14 84.46(13) 4_565 4_565
Ag14 S12 Ag14 70.77(19) . 4_565
C49 S13 Ag11 114.6(8) . .
C49 S13 Ag12 115.6(8) . .
Ag11 S13 Ag12 89.15(18) . .
C49 S13 Ag14 123.6(8) . .
Ag11 S13 Ag14 102.94(18) . .
Ag12 S13 Ag14 105.06(19) . .
C21 C22 H22B 103.5 . .
C21 C22 H22F 101.7 . .
H22B C22 H22F 3.2 . .
C21 C23 H23A 110.6 . .
C21 C23 H23C 98.9 . .
H23A C23 H23C 109.9 . .
C21 C24 H24A 111.4 . .
C21 C24 H24B 101.1 . .
H24A C24 H24B 110.9 . .
C21 C24 H24C 111.0 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 112.8 . .
C21 C24 H24F 99.0 . .
H24A C24 H24F 109.9 . .
H24B C24 H24F 3.0 . .
H24C C24 H24F 115.8 . .
C21 C22A H22B 103.3 . .
C21 C22A H22F 108.1 . .
H22B C22A H22F 6.1 . .
C21 C23A H23D 108.8 . .
C21 C24A H23C 100.4 . .
C21 C24A H24B 101.5 . .
H23C C24A H24B 128.0 . .
C21 C24A H24F 104.4 . .
H23C C24A H24F 124.5 . .
H24B C24A H24F 3.9 . .
C25 C26 H26A 111.4 . .
C25 C26 H26B 105.2 . .
H26A C26 H26B 109.5 . .
C25 C27 H27A 109.1 . .
C25 C27 H27B 107.3 . .
H27A C27 H27B 109.5 . .
C25 C27 H28B 111.7 . .
H27A C27 H28B 107.8 . .
H27B C27 H28B 111.4 . .
C25 C27A H27D 108.4 . .
C25 C27A H27F 112.2 . .
H27D C27A H27F 109.5 . .
C25 C28 H28B 110.1 . .
C25 C28 H28C 106.1 . .
H28B C28 H28C 115.2 . .
C25 C26A H26D 111.2 . .
C25 C26A H26E 111.8 . .
H26D C26A H26E 109.5 . .
C25 C26A H26F 105.3 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.370(6) .
Ag1 S3 2.373(5) .
Ag1 Ag4 3.100(2) .
Ag1 Ag2 3.131(2) .
Ag2 S1 2.365(5) .
Ag2 S2 2.386(5) .
Ag2 Ag3 3.163(2) .
Ag3 S2 2.377(5) .
Ag3 S4 2.385(5) .
Ag3 Ag8 3.132(2) .
Ag3 Ag7 3.215(2) .
Ag3 Ag4 3.353(2) .
Ag4 S3 2.386(5) .
Ag4 S4 2.385(5) .
Ag4 Ag5 3.164(2) .
Ag4 Ag6 3.319(2) .
Ag5 S8 2.377(6) .
Ag5 S7 2.388(5) .
Ag5 Ag11 3.090(2) .
Ag5 Ag6 3.237(2) .
Ag6 S5 2.375(5) .
Ag6 S7 2.389(5) .
Ag6 Ag10 3.217(2) .
Ag6 Ag7 3.254(2) .
Ag7 S6 2.388(5) .
Ag7 S5 2.394(5) .
Ag7 Ag10 3.201(2) .
Ag7 Ag8 3.250(2) .
Ag8 S9 2.384(5) .
Ag8 S6 2.387(5) .
Ag8 Ag12 3.097(2) .
Ag9 S6 2.469(5) .
Ag9 S12 2.589(6) .
Ag9 S10 2.618(5) .
Ag9 Ag10 3.044(2) .
Ag9 Ag9 3.121(3) 4_565
Ag10 Ag13 3.043(2) .
Ag10 Ag14 3.078(2) .
Ag10 Ag11 3.347(2) .
Ag11 S8 2.376(5) .
Ag11 S13 2.382(5) .
Ag11 Ag12 3.349(2) .
Ag12 S9 2.382(5) .
Ag12 S13 2.390(5) .
Ag13 S7 2.471(5) .
Ag13 S10 2.575(5) .
Ag13 S11 2.620(6) .
Ag13 Ag13 3.181(3) 4_565
Ag14 S13 2.447(5) .
Ag14 S11 2.590(5) .
Ag14 S12 2.613(6) .
Ag14 Ag14 3.027(3) 4_565
C1 C3 1.49(3) .
C1 C2 1.52(3) .
C1 C4 1.56(3) .
C1 S1 1.79(2) .
C2 H2A 0.9602 .
C2 H2B 0.9598 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9601 .
C3 H3C 0.9601 .
C4 H4A 0.9601 .
C4 H4B 0.9598 .
C4 H4C 0.9600 .
C5 C8 1.49(3) .
C5 C7 1.49(3) .
C5 C6 1.54(3) .
C5 S2 1.845(18) .
C6 H6A 0.9602 .
C6 H6B 0.9599 .
C6 H6C 0.9602 .
C7 H7A 0.9599 .
C7 H7B 0.9600 .
C7 H7C 0.9598 .
C8 H8A 0.9601 .
C8 H8B 0.9601 .
C8 H8C 0.9600 .
C9 C11 1.47(3) .
C9 C12 1.49(3) .
C9 C10 1.49(3) .
C9 S3 1.87(2) .
C10 H10A 0.9601 .
C10 H10B 0.9600 .
C10 H10C 0.9597 .
C11 H11A 0.9598 .
C11 H11B 0.9600 .
C11 H11C 0.9599 .
C12 H12A 0.9600 .
C12 H12B 0.9598 .
C12 H12C 0.9601 .
C13 C14 1.42(3) .
C13 C16 1.48(3) .
C13 C15 1.58(3) .
C13 S4 1.811(18) .
C14 H14A 0.9594 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9599 .
C15 H15B 0.9598 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9599 .
C16 H16C 0.9600 .
C17 C18 1.49(3) .
C17 C20 1.50(3) .
C17 C19 1.51(3) .
C17 S5 1.828(18) .
C18 H18A 0.9601 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9601 .
C19 H19B 0.9600 .
C19 H19C 0.9601 .
C20 H20A 0.9600 .
C20 H20B 0.9602 .
C20 H20C 0.9598 .
C21 C23 1.45(4) .
C21 C22 1.49(5) .
C21 C24A 1.49(5) .
C21 C22A 1.56(4) .
C21 C24 1.55(6) .
C21 C23A 1.61(5) .
C21 S6 1.91(2) .
C25 C26A 1.44(4) .
C25 C28 1.52(5) .
C25 C27A 1.5350(11) .
C25 C26 1.5350(11) .
C25 C27 1.53(5) .
C25 S7 1.868(17) .
C29 C32A 1.41(5) .
C29 C30 1.51(4) .
C29 C31 1.51(4) .
C29 C32 1.57(5) .
C29 S8 1.82(2) .
C30 H30A 0.9599 .
C30 H30B 0.9599 .
C30 H30C 0.9598 .
C32A H32D 0.9600 .
C32A H32E 0.9599 .
C31 H31A 0.9599 .
C31 H31B 0.9603 .
C31 H31C 0.9599 .
C32 H32A 0.9600 .
C32 H32B 0.9601 .
C32 H32C 0.9600 .
C33 C36 1.35(3) .
C33 C35 1.51(3) .
C33 C34 1.52(3) .
C33 S9 1.82(2) .
C34 H34A 0.9599 .
C34 H34B 0.9599 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9602 .
C35 H35C 0.9600 .
C36 H36A 0.9599 .
C36 H36B 0.9599 .
C36 H36C 0.9603 .
C37 C40 1.50(4) .
C37 C40 1.50(4) 4_565
C37 C39 1.5350(11) .
C37 C39 1.5350(11) 4_565
C37 C38 1.54(4) .
C37 C38 1.54(4) 4_565
C37 S10 1.81(3) .
C38 C38 1.41(8) 4_565
C38 H38A 0.9600 .
C38 H38B 0.9599 .
C38 H38C 0.9603 .
C40 C40 1.43(11) 4_565
C40 H40A 0.9600 .
C40 H40C 1.0280 .
C39 H38C 1.2504 .
C39 H39A 0.9600 .
C41 C43 1.43(6) .
C41 C43 1.43(6) 4_565
C41 C44 1.50(5) 4_565
C41 C44 1.50(5) .
C41 C42 1.51(5) .
C41 C42 1.51(5) 4_565
C41 S11 1.83(3) .
C42 C42 1.57(11) 4_565
C42 H42A 0.9600 .
C42 H42B 0.9601 .
C42 H42C 0.9599 .
C42 H43B 1.2782 .
C44 C44 1.48(9) 4_565
C44 H44A 0.9600 .
C44 H44C 0.9600 .
C44 H43C 1.0201 .
C43 H42C 1.2159 .
C43 H43A 0.9600 .
C43 H43B 0.9599 .
C43 H43C 1.0773 .
C45 C47 1.51(6) .
C45 C47 1.51(6) 4_565
C45 C46 1.45(4) 4_565
C45 C46 1.45(4) .
C45 C48 1.55(5) .
C45 C48 1.55(5) 4_565
C45 S12 1.84(2) .
C46 C46 1.82(11) 4_565
C46 H46B 0.9601 .
C46 H46C 0.9858 .
C48 C48 1.57(9) 4_565
C48 H48A 0.9600 .
C48 H48C 0.9602 .
C47 H46C 1.0521 .
C49 C50 1.44(3) .
C49 C52 1.45(3) .
C49 C51 1.51(3) .
C49 S13 1.84(2) .
C50 H50A 0.9599 .
C50 H50B 0.9599 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9599 .
C51 H51C 0.9600 .
C52 H52A 0.9601 .
C52 H52B 0.9596 .
C52 H52C 0.9601 .
S10 Ag13 2.575(5) 4_565
S10 Ag9 2.618(5) 4_565
S11 Ag14 2.590(5) 4_565
S11 Ag13 2.620(6) 4_565
S12 Ag9 2.589(6) 4_565
S12 Ag14 2.613(6) 4_565
C22 H22B 1.0746 .
C22 H22F 1.1630 .
C23 H23A 0.9599 .
C23 H23C 1.0829 .
C24 H24A 0.9600 .
C24 H24B 0.9319 .
C24 H24C 0.9599 .
C24 H24F 0.9909 .
C22A H22B 0.9934 .
C22A H22F 0.9599 .
C23A H23D 0.9601 .
C24A H23C 1.0028 .
C24A H24B 1.0009 .
C24A H24F 0.9599 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C27 H27A 0.9601 .
C27 H27B 0.9602 .
C27 H28B 1.0039 .
C27A H27D 0.9601 .
C27A H27F 0.9599 .
C28 H28B 1.0485 .
C28 H28C 0.9600 .
C26A H26D 0.9600 .
C26A H26E 0.9597 .
C26A H26F 0.9601 .
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 -0.182 0.250 0.249 804 101 ' '
2 0.167 0.750 0.751 804 101 ' '
3 0.119 0.074 0.295 18 1 ' '
4 0.119 0.426 0.295 18 1 ' '
5 0.319 0.554 0.389 7 1 ' '
6 0.319 0.946 0.389 7 1 ' '
7 0.680 0.054 0.611 7 0 ' '
8 0.680 0.446 0.611 7 1 ' '
9 0.881 0.574 0.705 18 2 ' '
10 0.881 0.926 0.705 18 2 ' '
