#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:17:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045856.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_7045856
loop_
_publ_author_name
'Grote, Johanna'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Silver(i) dithiocarboxylate complexes - clustering and aggregation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6036
_journal_page_last               6040
_journal_paper_doi               10.1039/c8dt00279g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C48 H69 Ag3 S6)'
_chemical_formula_sum            'C96 H138 Ag6 S12'
_chemical_formula_weight         2324.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.7961(12)
_cell_angle_beta                 100.7434(10)
_cell_angle_gamma                110.6845(17)
_cell_formula_units_Z            2
_cell_length_a                   14.8463(2)
_cell_length_b                   15.5737(3)
_cell_length_c                   31.3910(3)
_cell_measurement_reflns_used    57567
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.6720
_cell_measurement_theta_min      3.0240
_cell_volume                     6645.95(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -33.00   1.00   12.50    --  -26.35 -57.00-180.00   50
  2  ω   -104.00 -25.00   1.00   12.50    --  -26.35 -19.00-120.00   79
  3  ω    -83.00 -11.00   1.00   12.50    --  -26.35 -77.00   0.00   72
  4  ω    -47.00   3.00   1.00   12.50    --  -26.35 -77.00-180.00   50
  5  ω    -93.00 -59.00   1.00   12.50    --  -26.35 -37.00 150.00   34
  6  ω    -55.00  -4.00   1.00   12.50    --  -26.35 -37.00 150.00   51
  7  ω    -90.00 -38.00   1.00   12.50    --  -26.35 -77.00 120.00   52
  8  ω    -73.00  49.00   1.00   12.50    --  -26.35   0.00  30.00  122
  9  ω    -94.00 -54.00   1.00   12.50    --  -26.35 -57.00  60.00   40
 10  ω    -28.00  47.00   1.00   12.50    --  -26.35  77.00  90.00   75
 11  ω    -15.00  11.00   1.00   12.50    --  -26.35 -19.00-120.00   26
 12  ω    -81.00  -2.00   1.00   12.50    --  -26.35 125.00   1.00   79
 13  ω    -29.00   0.00   1.00   12.50    --  -26.35 -57.00-180.00   29
 14  ω    -37.00   4.00   1.00   12.50    --  -26.35 -77.00-120.00   41
 15  ω    -94.00  -9.00   1.00   12.50    --  -26.35 -57.00   0.00   85
 16  ω    -29.00  -3.00   1.00   12.50    --  -26.35 -77.00 120.00   26
 17  ω    -94.00 -68.00   1.00   12.50    --  -26.35 145.00 168.00   26
 18  ω    -77.00 -24.00   1.00   12.50    --  -26.35 -57.00 -60.00   53
 19  ω    -85.00 -57.00   1.00   12.50    --  -26.35 -77.00-180.00   28
 20  ω    -48.00 -12.00   1.00   12.50    --  -26.35 -57.00  60.00   36
 21  ω   -110.00 -35.00   1.00   12.50    --  -26.35-178.00  90.00   75
 22  ω    -81.00  -3.00   1.00   12.50    --  -26.35 -77.00 -60.00   78
 23  ω    -39.00  -1.00   1.00   12.50    --  -26.35 -77.00  60.00   38
 24  ω    -99.00 -44.00   1.00   12.50    --  -26.35 -77.00  60.00   55
 25  ω    -87.00 -56.00   1.00   12.50    --  -26.35 -77.00-120.00   31
 26  ω    -49.00 -14.00   1.00   12.50    --  -26.35 145.00 168.00   35
 27  ω   -113.00 -86.00   1.00   12.50    --  -26.35   0.00  30.00   27
 28  ω    -91.00 -27.00   1.00   12.50    --  -26.35 -37.00  90.00   64
 29  ω     62.00 111.00   1.00   12.50    --   26.35-178.00  60.00   49
 30  ω     67.00 112.00   1.00   12.50    --   26.35-178.00  30.00   45
 31  ω      5.00  65.00   1.00   12.50    --   26.35 -99.00-180.00   60
 32  ω     38.00  92.00   1.00   50.00    --  111.00 -77.00  90.00   54
 33  ω    117.00 176.00   1.00   50.00    --  111.00  77.00 150.00   59
 34  ω     82.00 109.00   1.00   50.00    --  111.00  66.00-176.86   27
 35  ω     34.00 104.00   1.00   50.00    --  111.00 -94.00  30.00   70
 36  ω     42.00 138.00   1.00   50.00    --  111.00 -61.00-150.00   96
 37  ω     81.00 115.00   1.00   50.00    --  111.00  71.00 -81.61   34
 38  ω     82.00 109.00   1.00   50.00    --  111.00  68.00 -88.41   27
 39  ω     83.00 113.00   1.00   50.00    --  111.00  61.00 -60.00   30
 40  ω     83.00 121.00   1.00   50.00    --  111.00-125.00 -76.00   38
 41  ω     81.00 108.00   1.00   50.00    --  111.00  72.00-165.92   27
 42  ω    129.00 176.00   1.00   50.00    --  111.00  71.00-103.26   47
 43  ω     81.00 108.00   1.00   50.00    --  111.00  71.00-103.26   27
 44  ω    151.00 178.00   1.00   50.00    --  111.00  75.00  57.35   27
 45  ω     85.00 177.00   1.00   50.00    --  111.00  54.00  60.65   92
 46  ω     83.00 110.00   1.00   50.00    --  111.00  62.00   3.52   27
 47  ω    113.00 177.00   1.00   50.00    --  111.00  77.00   0.00   64
 48  ω     41.00 118.00   1.00   50.00    --  111.00-125.00-150.00   77
 49  ω     83.00 110.00   1.00   50.00    --  111.00  61.00   0.00   27
 50  ω     83.00 110.00   1.00   50.00    --  111.00  61.00-150.00   27
 51  ω     83.00 110.00   1.00   50.00    --  111.00  61.00  90.00   27
 52  ω     83.00 110.00   1.00   50.00    --  111.00  61.00-180.00   27
 53  ω     80.00 107.00   1.00   50.00    --  111.00  77.00   0.00   27
 54  ω    118.00 146.00   1.00   50.00    --  111.00  61.00 -60.00   28
 55  ω     83.00 111.00   1.00   50.00    --  111.00  61.00  30.00   28
 56  ω     87.00 114.00   1.00   50.00    --  111.00  45.00-120.00   27
 57  ω     87.00 114.00   1.00   50.00    --  111.00  45.00 150.00   27
 58  ω     80.00 106.00   1.00   50.00    --  111.00  77.00 150.00   26
 59  ω    125.00 174.00   1.00   50.00    --  111.00  75.00-131.53   49
 60  ω     83.00 110.00   1.00   50.00    --  111.00  61.00-120.00   27
 61  ω     80.00 107.00   1.00   50.00    --  111.00  75.00-131.53   27
 62  ω     83.00 110.00   1.00   50.00    --  111.00  61.00 -30.00   27
 63  ω     80.00 107.00   1.00   50.00    --  111.00  75.00  57.35   27
 64  ω     81.00 107.00   1.00   50.00    --  111.00  77.00-180.00   26
 65  ω     84.00 111.00   1.00   50.00    --  111.00  58.00 -40.47   27
 66  ω     83.00 110.00   1.00   50.00    --  111.00  61.00 120.00   27
 67  ω     49.00 121.00   1.00   50.00    --  111.00-125.00  30.00   72
 68  ω    145.00 173.00   1.00   50.00    --  111.00  61.00  97.59   28
 69  ω     85.00 112.00   1.00   50.00    --  111.00  55.00 -99.26   27
 70  ω     89.00 178.00   1.00   50.00    --  111.00  38.00 131.25   89
 71  ω     83.00 110.00   1.00   50.00    --  111.00  61.00 150.00   27
 72  ω     80.00 118.00   1.00   50.00    --  111.00  77.00  90.00   38
 73  ω    121.00 160.00   1.00   50.00    --  111.00  77.00-150.00   39
 74  ω     83.00 110.00   1.00   50.00    --  111.00  61.00  97.59   27
 75  ω    117.00 178.00   1.00   50.00    --  111.00  77.00  30.00   61
 76  ω     80.00 107.00   1.00   50.00    --  111.00  77.00  30.00   27
 77  ω     80.00 107.00   1.00   50.00    --  111.00  77.00-150.00   27
 78  ω     80.00 107.00   1.00   50.00    --  111.00  77.00 120.00   27
 79  ω     87.00 114.00   1.00   50.00    --  111.00  45.00   0.00   27
 80  ω     40.00 119.00   1.00   50.00    --  111.00-125.00 120.00   79
 81  ω     87.00 177.00   1.00   50.00    --  111.00  30.00 -90.00   90
 82  ω     81.00 178.00   1.00   50.00    --  111.00  71.00 -50.29   97
 83  ω     81.00 107.00   1.00   50.00    --  111.00  70.00  51.62   26
 84  ω    110.00 178.00   1.00   50.00    --  111.00  77.00-180.00   68
 85  ω     88.00 116.00   1.00   50.00    --  111.00  40.00-176.60   28
 86  ω     80.00 107.00   1.00   50.00    --  111.00  77.00-120.00   27
 87  ω    113.00 178.00   1.00   50.00    --  111.00  77.00 -30.00   65
 88  ω     80.00 107.00   1.00   50.00    --  111.00  77.00 -30.00   27
 89  ω     83.00 110.00   1.00   50.00    --  111.00  64.00-169.43   27
 90  ω     80.00 107.00   1.00   50.00    --  111.00  77.00  60.00   27
 91  ω     87.00 114.00   1.00   50.00    --  111.00  45.00  30.00   27
 92  ω     80.00 107.00   1.00   50.00    --  111.00 -94.00 -60.00   27
 93  ω     96.00 121.00   1.00   50.00    --  111.00-125.00-180.00   25
 94  ω     40.00  80.00   1.00   50.00    --  111.00-125.00-180.00   40
 95  ω    112.00 139.00   1.00   50.00    --  111.00 -77.00  90.00   27
 96  ω     80.00 107.00   1.00   50.00    --  111.00  76.00 124.11   27
 97  ω     86.00 115.00   1.00   50.00    --  111.00  48.00-174.27   29
 98  ω     84.00 156.00   1.00   50.00    --  111.00  58.00 -49.57   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0672256000
_diffrn_orient_matrix_UB_12      -0.0190887000
_diffrn_orient_matrix_UB_13      0.0393933000
_diffrn_orient_matrix_UB_21      0.0394151000
_diffrn_orient_matrix_UB_22      -0.0491607000
_diffrn_orient_matrix_UB_23      -0.0308464000
_diffrn_orient_matrix_UB_31      0.0822612000
_diffrn_orient_matrix_UB_32      0.0921079000
_diffrn_orient_matrix_UB_33      -0.0032872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            150620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         2.876
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.955
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         26172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0607
_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)+(0.0811P)²+36.4818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21922
_reflns_number_total             26172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00279g2.cif
_cod_data_source_block           glatthor40
_cod_depositor_comments
'Adding full bibliography for 7045852--7045856.cif.'
_cod_original_cell_volume        6645.9(2)
_cod_database_code               7045856
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H140 Ag6 S30'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01382d2d7271cf1a408d0596c8be2bbc960204108e5
;
_diffrn_oxdiff_ac3_digest_hkl
;
01a40d92501f7e69c8191789cb3877cad0fc06
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.60
_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. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C29A) = Uanis(C29B)
Uanis(C44A) = Uanis(C45A) = Uanis(C44B) = Uanis(C45B)
Uanis(C62A) = Uanis(C62B)
Uanis(C63A) = Uanis(C64A) = Uanis(C63B) = Uanis(C64B)
Uanis(C72A) = Uanis(C72B)
Uanis(C73A) = Uanis(C74A) = Uanis(C73B) = Uanis(C74B)
Uanis(C91A) = Uanis(C91B)
Uanis(C92B) = Uanis(C92A) = Uanis(C93A) = Uanis(C93B)
3. Others
 Sof(H27A)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H27)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H43A)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45B)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=1-FVAR(2)
 Sof(H43)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=FVAR(2)
 Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(3)
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(3)
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=
 Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74A)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(4)
 Sof(H75A)=Sof(C77B)=Sof(H77D)=Sof(H77E)=Sof(H77F)=1-FVAR(5)
 Sof(H75)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(5)
 Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C93B)=
 Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(6)
 Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93A)=
 Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(6)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C24(H24), C27(H27), C27(H27A), C30(H30), C40(H40),
  C43(H43), C43(H43A), C46(H46), C56(H56), C59(H59), C62A(H62A), C62B(H62B),
 C72A(H72A), C72B(H72B), C75(H75), C75(H75A), C78(H78), C88(H88), C91A(H91A),
 C91B(H91B), C94(H94)
4.b Me refined with riding coordinates:
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C44A(H44A,H44B,H44C), C45A(H45A,
 H45B,H45C), C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F), C63A(H63A,H63B,H63C),
 C64A(H64A,H64B,H64C), C63B(H63D,H63E,H63F), C64B(H64D,H64E,H64F), C73A(H73A,
 H73B,H73C), C74A(H74A,H74B,H74C), C73B(H73D,H73E,H73F), C74B(H74D,H74E,H74F),
 C77A(H77A,H77B,H77C), C77B(H77D,H77E,H77F), C92A(H92A,H92B,H92C), C93A(H93A,
 H93B,H93C), C92B(H92D,H92E,H92F), C93B(H93D,H93E,H93F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C20(H20), C22(H22), C36(H36), C38(H38), C52(H52), C54(H54),
 C68(H68), C70(H70), C84(H84), C86(H86)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C)
;
_olex2_date_sample_data_collection 2017-06-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.574
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42610(3) 0.44163(3) 0.05241(2) 0.03380(10) Uani 1 1 d . . . .
Ag2 Ag 0.58787(3) 0.61594(3) 0.04659(2) 0.03399(11) Uani 1 1 d . . . .
Ag3 Ag 0.62277(3) 0.45074(3) 0.01923(2) 0.03376(10) Uani 1 1 d . . . .
S1 S 0.36490(11) 0.52887(12) 0.10094(5) 0.0382(3) Uani 1 1 d . . . .
S2 S 0.54963(10) 0.32572(11) -0.04160(4) 0.0335(3) Uani 1 1 d . . . .
S3 S 0.56908(10) 0.40116(12) 0.08870(4) 0.0348(3) Uani 1 1 d . . . .
S4 S 0.66786(11) 0.60205(12) 0.12243(5) 0.0376(3) Uani 1 1 d . . . .
S5 S 0.29603(9) 0.31368(11) 0.00234(5) 0.0318(3) Uani 1 1 d . . . .
S6 S 0.80047(10) 0.54799(11) 0.02492(5) 0.0346(3) Uani 1 1 d . . . .
C1 C 0.6079(4) 0.3687(5) -0.08343(18) 0.0380(15) Uani 1 1 d . . . .
C2 C 0.6342(4) 0.2978(5) -0.10609(19) 0.0356(13) Uani 1 1 d . . . .
C3 C 0.5670(4) 0.2392(5) -0.1417(2) 0.0390(14) Uani 1 1 d . . . .
C4 C 0.5940(5) 0.1753(5) -0.1620(2) 0.0404(15) Uani 1 1 d . . . .
H4 H 0.550063 0.137180 -0.185731 0.048 Uiso 1 1 calc R . . .
C5 C 0.6837(5) 0.1662(5) -0.1484(2) 0.0369(13) Uani 1 1 d . . . .
C6 C 0.7486(4) 0.2234(5) -0.1128(2) 0.0358(13) Uani 1 1 d . . . .
H6 H 0.809405 0.217832 -0.103479 0.043 Uiso 1 1 calc R . . .
C7 C 0.7258(4) 0.2889(5) -0.09056(18) 0.0345(13) Uani 1 1 d . . . .
C8 C 0.4650(5) 0.2453(6) -0.1572(2) 0.0503(19) Uani 1 1 d . . . .
H8 H 0.466351 0.303107 -0.143747 0.060 Uiso 1 1 calc R . . .
C9 C 0.3872(5) 0.1672(8) -0.1418(3) 0.068(3) Uani 1 1 d . . . .
H9A H 0.388726 0.109494 -0.152147 0.103 Uiso 1 1 calc GR . . .
H9B H 0.323646 0.170020 -0.152958 0.103 Uiso 1 1 calc GR . . .
H9C H 0.399744 0.172284 -0.110579 0.103 Uiso 1 1 calc GR . . .
C10 C 0.4410(6) 0.2481(7) -0.2066(3) 0.065(2) Uani 1 1 d . . . .
H10A H 0.492350 0.297868 -0.215281 0.097 Uiso 1 1 calc GR . . .
H10B H 0.379685 0.257165 -0.214937 0.097 Uiso 1 1 calc GR . . .
H10C H 0.436074 0.190912 -0.220597 0.097 Uiso 1 1 calc GR . . .
C11 C 0.7118(5) 0.0957(5) -0.1720(2) 0.0461(16) Uani 1 1 d . . . .
H11 H 0.768647 0.088221 -0.153124 0.055 Uiso 1 1 calc R . . .
C12 C 0.6315(7) 0.0040(7) -0.1814(4) 0.077(3) Uani 1 1 d . . . .
H12A H 0.617035 -0.020737 -0.154615 0.116 Uiso 1 1 calc GR . . .
H12B H 0.651707 -0.036851 -0.197246 0.116 Uiso 1 1 calc GR . . .
H12C H 0.573774 0.010166 -0.198610 0.116 Uiso 1 1 calc GR . . .
C13 C 0.7431(7) 0.1343(7) -0.2134(3) 0.062(2) Uani 1 1 d . . . .
H13A H 0.686269 0.133090 -0.234206 0.093 Uiso 1 1 calc GR . . .
H13B H 0.773998 0.097586 -0.225282 0.093 Uiso 1 1 calc GR . . .
H13C H 0.788634 0.196667 -0.206753 0.093 Uiso 1 1 calc GR . . .
C14 C 0.7977(4) 0.3476(5) -0.0512(2) 0.0383(14) Uani 1 1 d . . . .
H14 H 0.779119 0.400849 -0.046285 0.046 Uiso 1 1 calc R . . .
C15 C 0.9036(4) 0.3839(6) -0.0567(2) 0.0483(18) Uani 1 1 d . . . .
H15A H 0.925082 0.333275 -0.059883 0.072 Uiso 1 1 calc GR . . .
H15B H 0.944405 0.424175 -0.031605 0.072 Uiso 1 1 calc GR . . .
H15C H 0.908395 0.417382 -0.082192 0.072 Uiso 1 1 calc GR . . .
C16 C 0.7885(5) 0.2931(6) -0.0109(2) 0.0509(18) Uani 1 1 d . . . .
H16A H 0.722182 0.274407 -0.006508 0.076 Uiso 1 1 calc GR . . .
H16B H 0.832697 0.331286 0.014139 0.076 Uiso 1 1 calc GR . . .
H16C H 0.804733 0.239636 -0.015151 0.076 Uiso 1 1 calc GR . . .
C17 C 0.6403(4) 0.4934(5) 0.12772(19) 0.0386(15) Uani 1 1 d . . . .
C18 C 0.6787(4) 0.4622(5) 0.17028(18) 0.0342(13) Uani 1 1 d . . . .
C19 C 0.7676(5) 0.4477(6) 0.1760(2) 0.0443(17) Uani 1 1 d . . . .
C20 C 0.8037(5) 0.4223(6) 0.2160(2) 0.0497(18) Uani 1 1 d . . . .
H20 H 0.863515 0.413630 0.220365 0.060 Uiso 1 1 calc R . . .
C21 C 0.7521(5) 0.4094(6) 0.2499(2) 0.0449(16) Uani 1 1 d . . . .
C22 C 0.6637(5) 0.4236(5) 0.2428(2) 0.0406(15) Uani 1 1 d . . . .
H22 H 0.628862 0.415164 0.265140 0.049 Uiso 1 1 calc R . . .
C23 C 0.6250(4) 0.4501(4) 0.20327(18) 0.0326(12) Uani 1 1 d . . . .
C24 C 0.8257(6) 0.4581(8) 0.1399(2) 0.066(3) Uani 1 1 d . . . .
H24 H 0.801094 0.493913 0.118477 0.080 Uiso 1 1 calc R . . .
C25 C 0.8081(7) 0.3668(9) 0.1165(3) 0.080(3) Uani 1 1 d . . . .
H25A H 0.831975 0.329656 0.136408 0.121 Uiso 1 1 calc GR . . .
H25B H 0.842211 0.376762 0.092849 0.121 Uiso 1 1 calc GR . . .
H25C H 0.738900 0.335734 0.105439 0.121 Uiso 1 1 calc GR . . .
C26 C 0.9358(6) 0.5130(8) 0.1562(3) 0.068(3) Uani 1 1 d . . . .
H26A H 0.944496 0.571053 0.170572 0.102 Uiso 1 1 calc GR . . .
H26B H 0.968234 0.523465 0.132007 0.102 Uiso 1 1 calc GR . . .
H26C H 0.963658 0.478743 0.176367 0.102 Uiso 1 1 calc GR . . .
C27 C 0.7961(6) 0.3851(7) 0.2938(2) 0.057(2) Uani 1 1 d . . . .
H27 H 0.750173 0.379707 0.313238 0.068 Uiso 0.68(2) 1 calc R P A 1
H27A H 0.733403 0.358931 0.303294 0.068 Uiso 0.32(2) 1 calc R P A 2
C28 C 0.8130(8) 0.2991(7) 0.2918(3) 0.069(2) Uani 1 1 d . . . .
H28A H 0.757287 0.253132 0.273459 0.103 Uiso 1 1 calc GR . . .
H28B H 0.822314 0.279066 0.320567 0.103 Uiso 1 1 calc GR . . .
H28C H 0.870730 0.308031 0.280140 0.103 Uiso 1 1 calc GR . . .
C29A C 0.8967(13) 0.4673(10) 0.3142(4) 0.069(2) Uani 0.68(2) 1 d . P A 1
H29A H 0.884963 0.524034 0.315398 0.103 Uiso 0.68(2) 1 calc R P A 1
H29B H 0.921558 0.455214 0.343026 0.103 Uiso 0.68(2) 1 calc R P A 1
H29C H 0.943937 0.472181 0.296347 0.103 Uiso 0.68(2) 1 calc R P A 1
C29B C 0.838(3) 0.452(2) 0.3263(9) 0.069(2) Uani 0.32(2) 1 d . P A 2
H29D H 0.814826 0.501524 0.320025 0.103 Uiso 0.32(2) 1 calc R P A 2
H29E H 0.820491 0.427841 0.352901 0.103 Uiso 0.32(2) 1 calc R P A 2
H29F H 0.907962 0.473833 0.329413 0.103 Uiso 0.32(2) 1 calc R P A 2
C30 C 0.5255(4) 0.4616(5) 0.1970(2) 0.0402(15) Uani 1 1 d . . . .
H30 H 0.520994 0.498881 0.172349 0.048 Uiso 1 1 calc R . . .
C31 C 0.5126(6) 0.5101(7) 0.2354(3) 0.059(2) Uani 1 1 d . . . .
H31A H 0.510461 0.472404 0.259443 0.088 Uiso 1 1 calc GR . . .
H31B H 0.452186 0.521335 0.228271 0.088 Uiso 1 1 calc GR . . .
H31C H 0.566683 0.567639 0.243293 0.088 Uiso 1 1 calc GR . . .
C32 C 0.4404(5) 0.3676(7) 0.1852(3) 0.063(2) Uani 1 1 d . . . .
H32A H 0.454129 0.332425 0.163605 0.094 Uiso 1 1 calc GR . . .
H32B H 0.380283 0.377140 0.173933 0.094 Uiso 1 1 calc GR . . .
H32C H 0.433837 0.334670 0.210783 0.094 Uiso 1 1 calc GR . . .
C33 C 0.8021(4) 0.6500(5) 0.01278(17) 0.0325(12) Uani 1 1 d . . . .
C34 C 0.9002(4) 0.7283(4) 0.01497(18) 0.0301(12) Uani 1 1 d . . . .
C35 C 0.9391(4) 0.7475(5) -0.02198(19) 0.0330(13) Uani 1 1 d . . . .
C36 C 1.0256(4) 0.8222(5) -0.0198(2) 0.0357(13) Uani 1 1 d . . . .
H36 H 1.052467 0.834587 -0.044561 0.043 Uiso 1 1 calc R . . .
C37 C 1.0738(4) 0.8794(5) 0.0185(2) 0.0377(14) Uani 1 1 d . . . .
C38 C 1.0340(4) 0.8581(5) 0.0556(2) 0.0365(13) Uani 1 1 d . . . .
H38 H 1.066172 0.894885 0.081442 0.044 Uiso 1 1 calc R . . .
C39 C 0.9474(4) 0.7833(5) 0.0550(2) 0.0362(13) Uani 1 1 d . . . .
C40 C 0.8886(4) 0.6867(5) -0.0650(2) 0.0376(14) Uani 1 1 d . . . .
H40 H 0.831369 0.635925 -0.059518 0.045 Uiso 1 1 calc R . . .
C41 C 0.8515(6) 0.7412(6) -0.0989(2) 0.058(2) Uani 1 1 d . . . .
H41A H 0.811624 0.768749 -0.087369 0.087 Uiso 1 1 calc GR . . .
H41B H 0.812954 0.700806 -0.124361 0.087 Uiso 1 1 calc GR . . .
H41C H 0.906452 0.788652 -0.106624 0.087 Uiso 1 1 calc GR . . .
C42 C 0.9550(6) 0.6455(6) -0.0808(3) 0.0534(19) Uani 1 1 d . . . .
H42A H 1.009016 0.693548 -0.088776 0.080 Uiso 1 1 calc GR . . .
H42B H 0.918813 0.602482 -0.105607 0.080 Uiso 1 1 calc GR . . .
H42C H 0.979798 0.614256 -0.057997 0.080 Uiso 1 1 calc GR . . .
C43 C 1.1657(5) 0.9648(5) 0.0194(2) 0.0406(15) Uani 1 1 d . . . .
H43 H 1.215436 0.946688 0.009184 0.049 Uiso 0.640(17) 1 calc R P B 1
H43A H 1.197688 0.958306 -0.004477 0.049 Uiso 0.360(17) 1 calc R P B 2
C44A C 1.1426(10) 1.0342(11) -0.0090(7) 0.066(3) Uani 0.640(17) 1 d . P B 1
H44A H 1.201519 1.087032 -0.007858 0.099 Uiso 0.640(17) 1 calc R P B 1
H44B H 1.117053 1.007213 -0.038472 0.099 Uiso 0.640(17) 1 calc R P B 1
H44C H 1.094589 1.052756 0.001138 0.099 Uiso 0.640(17) 1 calc R P B 1
C45A C 1.2130(11) 1.0223(11) 0.0669(6) 0.066(3) Uani 0.640(17) 1 d . P B 1
H45A H 1.230383 0.983025 0.087542 0.099 Uiso 0.640(17) 1 calc R P B 1
H45B H 1.270782 1.074137 0.065023 0.099 Uiso 0.640(17) 1 calc R P B 1
H45C H 1.165803 1.043573 0.076063 0.099 Uiso 0.640(17) 1 calc R P B 1
C44B C 1.1400(19) 1.0465(19) 0.0161(12) 0.066(3) Uani 0.360(17) 1 d . P B 2
H44D H 1.198251 1.099720 0.016726 0.099 Uiso 0.360(17) 1 calc R P B 2
H44E H 1.093978 1.040573 -0.010635 0.099 Uiso 0.360(17) 1 calc R P B 2
H44F H 1.110891 1.053323 0.040221 0.099 Uiso 0.360(17) 1 calc R P B 2
C45B C 1.2399(19) 0.987(2) 0.0632(10) 0.066(3) Uani 0.360(17) 1 d . P B 2
H45D H 1.262446 0.937302 0.068909 0.099 Uiso 0.360(17) 1 calc R P B 2
H45E H 1.294877 1.042531 0.061919 0.099 Uiso 0.360(17) 1 calc R P B 2
H45F H 1.208542 0.996741 0.086067 0.099 Uiso 0.360(17) 1 calc R P B 2
C46 C 0.9060(5) 0.7658(5) 0.0964(2) 0.0404(15) Uani 1 1 d . . . .
H46 H 0.853497 0.704863 0.091268 0.048 Uiso 1 1 calc R . . .
C47 C 0.9833(5) 0.7612(6) 0.1348(2) 0.0481(17) Uani 1 1 d . . . .
H47A H 1.016524 0.723156 0.126029 0.072 Uiso 1 1 calc GR . . .
H47B H 0.952054 0.735309 0.158237 0.072 Uiso 1 1 calc GR . . .
H47C H 1.030134 0.822080 0.144361 0.072 Uiso 1 1 calc GR . . .
C48 C 0.8600(6) 0.8328(7) 0.1054(3) 0.062(2) Uani 1 1 d . . . .
H48A H 0.908325 0.894071 0.109074 0.093 Uiso 1 1 calc GR . . .
H48B H 0.834596 0.819489 0.131550 0.093 Uiso 1 1 calc GR . . .
H48C H 0.807248 0.828145 0.081506 0.093 Uiso 1 1 calc GR . . .
Ag4 Ag 0.96431(3) 0.87412(4) 0.45398(2) 0.03944(12) Uani 1 1 d . . . .
Ag5 Ag 0.91194(4) 1.03657(4) 0.44224(2) 0.04405(12) Uani 1 1 d . . . .
Ag6 Ag 1.14085(4) 1.04472(4) 0.47709(2) 0.04082(12) Uani 1 1 d . . . .
S7 S 0.98809(10) 0.87393(12) 0.37759(5) 0.0352(3) Uani 1 1 d . . . .
S8 S 1.05526(11) 1.07677(12) 0.40549(5) 0.0367(3) Uani 1 1 d . . . .
S9 S 0.79594(10) 0.81528(12) 0.47013(5) 0.0350(3) Uani 1 1 d . . . .
S10 S 0.74609(13) 0.93467(15) 0.40140(5) 0.0477(4) Uani 1 1 d . . . .
S11 S 1.07715(10) 0.82982(11) 0.51055(4) 0.0336(3) Uani 1 1 d . . . .
S12 S 1.24935(11) 0.95215(11) 0.47468(5) 0.0359(3) Uani 1 1 d . . . .
C49 C 1.0332(4) 0.9846(5) 0.36953(19) 0.0361(14) Uani 1 1 d . . . .
C50 C 1.0604(5) 1.0115(5) 0.32671(19) 0.0386(14) Uani 1 1 d . . . .
C51 C 0.9890(5) 1.0212(5) 0.2922(2) 0.0376(14) Uani 1 1 d . . . .
C52 C 1.0164(5) 1.0516(5) 0.2542(2) 0.0466(16) Uani 1 1 d . . . .
H52 H 0.968711 1.055421 0.231198 0.056 Uiso 1 1 calc R . . .
C53 C 1.1114(6) 1.0766(6) 0.2487(2) 0.058(2) Uani 1 1 d . . . .
C54 C 1.1806(6) 1.0626(8) 0.2823(2) 0.073(3) Uani 1 1 d . . . .
H54 H 1.244539 1.075644 0.278451 0.088 Uiso 1 1 calc R . . .
C55 C 1.1558(5) 1.0298(6) 0.3210(2) 0.053(2) Uani 1 1 d . . . .
C56 C 0.8840(5) 1.0011(5) 0.2967(2) 0.0429(15) Uani 1 1 d . . . .
H56 H 0.872943 0.964146 0.321522 0.051 Uiso 1 1 calc R . . .
C57 C 0.8654(8) 1.0890(7) 0.3061(3) 0.072(3) Uani 1 1 d . . . .
H57A H 0.915046 1.125910 0.330083 0.109 Uiso 1 1 calc GR . . .
H57B H 0.801833 1.073271 0.313422 0.109 Uiso 1 1 calc GR . . .
H57C H 0.867540 1.123019 0.280845 0.109 Uiso 1 1 calc GR . . .
C58 C 0.8087(5) 0.9447(6) 0.2563(2) 0.0491(17) Uani 1 1 d . . . .
H58A H 0.815185 0.980696 0.231667 0.074 Uiso 1 1 calc GR . . .
H58B H 0.743447 0.928802 0.261615 0.074 Uiso 1 1 calc GR . . .
H58C H 0.820726 0.889470 0.250369 0.074 Uiso 1 1 calc GR . . .
C59 C 1.1357(7) 1.1137(8) 0.2055(3) 0.080(3) Uani 1 1 d . . . .
H59 H 1.092700 1.148360 0.196295 0.096 Uiso 1 1 calc R . . .
C60 C 1.1070(7) 1.0373(7) 0.1711(3) 0.065(2) Uani 1 1 d . . . .
H60A H 1.144550 0.998785 0.179158 0.098 Uiso 1 1 calc GR . . .
H60B H 1.119712 1.062150 0.144088 0.098 Uiso 1 1 calc GR . . .
H60C H 1.038209 1.001411 0.167765 0.098 Uiso 1 1 calc GR . . .
C61 C 1.2368(7) 1.1798(8) 0.2090(3) 0.075(3) Uani 1 1 d . . . .
H61A H 1.247192 1.232588 0.228156 0.112 Uiso 1 1 calc GR . . .
H61B H 1.246385 1.198931 0.180740 0.112 Uiso 1 1 calc GR . . .
H61C H 1.282624 1.151073 0.220446 0.112 Uiso 1 1 calc GR . . .
C62A C 1.2360(15) 1.010(2) 0.3555(7) 0.049(5) Uani 0.65(4) 1 d . P C 1
H62A H 1.202006 0.979298 0.378005 0.058 Uiso 0.65(4) 1 calc R P C 1
C63A C 1.2832(14) 0.950(2) 0.3411(6) 0.070(5) Uani 0.65(4) 1 d . P C 1
H63A H 1.233625 0.892847 0.327505 0.105 Uiso 0.65(4) 1 calc R P C 1
H63B H 1.322410 0.979314 0.320630 0.105 Uiso 0.65(4) 1 calc R P C 1
H63C H 1.324470 0.937556 0.365797 0.105 Uiso 0.65(4) 1 calc R P C 1
C64A C 1.3094(13) 1.103(2) 0.3774(7) 0.070(5) Uani 0.65(4) 1 d . P C 1
H64A H 1.274689 1.139226 0.386117 0.105 Uiso 0.65(4) 1 calc R P C 1
H64B H 1.350986 1.092439 0.402644 0.105 Uiso 0.65(4) 1 calc R P C 1
H64C H 1.348927 1.134197 0.357477 0.105 Uiso 0.65(4) 1 calc R P C 1
C62B C 1.234(3) 1.041(4) 0.3630(15) 0.049(5) Uani 0.35(4) 1 d . P C 2
H62B H 1.203145 1.012520 0.386900 0.058 Uiso 0.35(4) 1 calc R P C 2
C63B C 1.299(3) 0.985(4) 0.3481(13) 0.070(5) Uani 0.35(4) 1 d . P C 2
H63D H 1.257285 0.922523 0.338977 0.105 Uiso 0.35(4) 1 calc R P C 2
H63E H 1.327125 1.013710 0.324361 0.105 Uiso 0.35(4) 1 calc R P C 2
H63F H 1.350193 0.987421 0.372124 0.105 Uiso 0.35(4) 1 calc R P C 2
C64B C 1.305(3) 1.140(4) 0.3770(13) 0.070(5) Uani 0.35(4) 1 d . P C 2
H64D H 1.351351 1.140837 0.403078 0.105 Uiso 0.35(4) 1 calc R P C 2
H64E H 1.340538 1.163178 0.354262 0.105 Uiso 0.35(4) 1 calc R P C 2
H64F H 1.269208 1.177869 0.382243 0.105 Uiso 0.35(4) 1 calc R P C 2
C65 C 0.7229(4) 0.8392(6) 0.4260(2) 0.0425(17) Uani 1 1 d . . . .
C66 C 0.6272(5) 0.7589(6) 0.4101(2) 0.0461(17) Uani 1 1 d . . . .
C67 C 0.5459(5) 0.7518(7) 0.4276(3) 0.062(2) Uani 1 1 d . . . .
C68 C 0.4604(5) 0.6748(8) 0.4133(3) 0.076(3) Uani 1 1 d . . . .
H68 H 0.404568 0.669975 0.423948 0.091 Uiso 1 1 calc R . . .
C69 C 0.4552(5) 0.6063(7) 0.3844(3) 0.065(2) Uani 1 1 d . . . .
C70 C 0.5376(5) 0.6160(6) 0.3668(3) 0.054(2) Uani 1 1 d . . . .
H70 H 0.534160 0.570727 0.346238 0.065 Uiso 1 1 calc R . . .
C71 C 0.6238(5) 0.6907(6) 0.3790(2) 0.0466(17) Uani 1 1 d . . . .
C72A C 0.5495(15) 0.8348(18) 0.4563(7) 0.047(5) Uani 0.59(3) 1 d . P D 1
H72A H 0.610002 0.886713 0.455253 0.056 Uiso 0.59(3) 1 calc R P D 1
C73A C 0.5557(15) 0.8055(17) 0.5024(7) 0.064(4) Uani 0.59(3) 1 d . P D 1
H73A H 0.610600 0.785784 0.510023 0.097 Uiso 0.59(3) 1 calc R P D 1
H73B H 0.564244 0.856568 0.522210 0.097 Uiso 0.59(3) 1 calc R P D 1
H73C H 0.496157 0.755553 0.504090 0.097 Uiso 0.59(3) 1 calc R P D 1
C74A C 0.4620(16) 0.8665(18) 0.4435(7) 0.064(4) Uani 0.59(3) 1 d . P D 1
H74A H 0.458804 0.884833 0.414326 0.097 Uiso 0.59(3) 1 calc R P D 1
H74B H 0.402185 0.816780 0.444998 0.097 Uiso 0.59(3) 1 calc R P D 1
H74C H 0.470272 0.917796 0.463118 0.097 Uiso 0.59(3) 1 calc R P D 1
C72B C 0.548(2) 0.806(3) 0.4684(10) 0.047(5) Uani 0.41(3) 1 d . P D 2
H72B H 0.608918 0.859567 0.472047 0.056 Uiso 0.41(3) 1 calc R P D 2
C73B C 0.552(2) 0.767(3) 0.5134(9) 0.064(4) Uani 0.41(3) 1 d . P D 2
H73D H 0.602582 0.742188 0.518701 0.097 Uiso 0.41(3) 1 calc R P D 2
H73E H 0.565170 0.816141 0.535508 0.097 Uiso 0.41(3) 1 calc R P D 2
H73F H 0.489487 0.720057 0.514044 0.097 Uiso 0.41(3) 1 calc R P D 2
C74B C 0.468(2) 0.847(2) 0.4585(10) 0.064(4) Uani 0.41(3) 1 d . P D 2
H74D H 0.468231 0.881385 0.484074 0.097 Uiso 0.41(3) 1 calc R P D 2
H74E H 0.480318 0.886783 0.435516 0.097 Uiso 0.41(3) 1 calc R P D 2
H74F H 0.405153 0.798122 0.449551 0.097 Uiso 0.41(3) 1 calc R P D 2
C75 C 0.3619(7) 0.5246(10) 0.3701(4) 0.088(4) Uani 1 1 d . . . .
H75 H 0.309377 0.544408 0.376106 0.106 Uiso 0.760(18) 1 calc R P E 1
H75A H 0.363074 0.501978 0.341034 0.106 Uiso 0.240(18) 1 calc R P E 2
C76 C 0.3618(8) 0.4474(10) 0.3993(6) 0.117(6) Uani 1 1 d . . . .
H76A H 0.413651 0.426418 0.395668 0.175 Uiso 1 1 calc GR . . .
H76B H 0.299714 0.397277 0.391475 0.175 Uiso 1 1 calc GR . . .
H76C H 0.372029 0.469850 0.429094 0.175 Uiso 1 1 calc GR . . .
C77A C 0.3375(11) 0.5006(13) 0.3172(5) 0.099(6) Uani 0.760(18) 1 d . P E 1
H77A H 0.277573 0.448128 0.308833 0.148 Uiso 0.760(18) 1 calc R P E 1
H77B H 0.330352 0.552559 0.302843 0.148 Uiso 0.760(18) 1 calc R P E 1
H77C H 0.390441 0.487055 0.308840 0.148 Uiso 0.760(18) 1 calc R P E 1
C77B C 0.2731(15) 0.5179(14) 0.3693(9) 0.028(6) Uani 0.240(18) 1 d . P E 2
H77D H 0.229248 0.456502 0.358537 0.041 Uiso 0.240(18) 1 calc R P E 2
H77E H 0.266017 0.531065 0.398234 0.041 Uiso 0.240(18) 1 calc R P E 2
H77F H 0.257438 0.561081 0.350637 0.041 Uiso 0.240(18) 1 calc R P E 2
C78 C 0.7105(5) 0.7036(6) 0.3572(2) 0.0470(17) Uani 1 1 d . . . .
H78 H 0.769370 0.745906 0.376874 0.056 Uiso 1 1 calc R . . .
C79 C 0.6975(7) 0.7499(7) 0.3153(3) 0.059(2) Uani 1 1 d . . . .
H79A H 0.641925 0.709137 0.294732 0.089 Uiso 1 1 calc GR . . .
H79B H 0.755631 0.764046 0.303370 0.089 Uiso 1 1 calc GR . . .
H79C H 0.686884 0.805743 0.321411 0.089 Uiso 1 1 calc GR . . .
C80 C 0.7290(6) 0.6168(6) 0.3486(2) 0.054(2) Uani 1 1 d . . . .
H80A H 0.739112 0.589478 0.375424 0.081 Uiso 1 1 calc GR . . .
H80B H 0.786508 0.631147 0.336169 0.081 Uiso 1 1 calc GR . . .
H80C H 0.673334 0.574360 0.328659 0.081 Uiso 1 1 calc GR . . .
C81 C 1.1867(4) 0.8555(5) 0.49254(18) 0.0336(13) Uani 1 1 d . . . .
C82 C 1.2207(4) 0.7754(4) 0.49574(19) 0.0307(12) Uani 1 1 d . . . .
C83 C 1.1889(5) 0.7091(5) 0.46036(19) 0.0369(13) Uani 1 1 d . . . .
C84 C 1.2134(6) 0.6300(5) 0.4659(2) 0.0464(16) Uani 1 1 d . . . .
H84 H 1.191579 0.584460 0.442875 0.056 Uiso 1 1 calc R . . .
C85 C 1.2696(6) 0.6174(5) 0.5047(2) 0.0504(18) Uani 1 1 d . . . .
C86 C 1.3021(5) 0.6877(5) 0.5380(2) 0.0448(16) Uani 1 1 d . . . .
H86 H 1.341545 0.681858 0.563687 0.054 Uiso 1 1 calc R . . .
C87 C 1.2786(4) 0.7660(5) 0.53471(19) 0.0344(13) Uani 1 1 d . . . .
C88 C 1.1266(5) 0.7172(5) 0.4176(2) 0.0428(15) Uani 1 1 d . . . .
H88 H 1.126880 0.780226 0.418368 0.051 Uiso 1 1 calc R . . .
C89 C 1.0220(6) 0.6541(7) 0.4125(3) 0.069(3) Uani 1 1 d . . . .
H89A H 1.017765 0.591427 0.408602 0.103 Uiso 1 1 calc GR . . .
H89B H 0.982857 0.667946 0.387503 0.103 Uiso 1 1 calc GR . . .
H89C H 0.998039 0.662300 0.438018 0.103 Uiso 1 1 calc GR . . .
C90 C 1.1689(8) 0.7040(8) 0.3784(2) 0.075(3) Uani 1 1 d . . . .
H90A H 1.235307 0.746965 0.382046 0.112 Uiso 1 1 calc GR . . .
H90B H 1.129796 0.714498 0.352444 0.112 Uiso 1 1 calc GR . . .
H90C H 1.168338 0.642301 0.375983 0.112 Uiso 1 1 calc GR . . .
C91A C 1.3038(14) 0.535(2) 0.5105(9) 0.050(5) Uani 0.538(13) 1 d . P F 1
H91A H 1.279554 0.497757 0.482404 0.061 Uiso 0.538(13) 1 calc R P F 1
C92A C 1.4126(14) 0.5578(13) 0.5210(6) 0.062(3) Uani 0.538(13) 1 d . P F 1
H92A H 1.441834 0.594510 0.499377 0.093 Uiso 0.538(13) 1 calc R P F 1
H92B H 1.439552 0.591666 0.549077 0.093 Uiso 0.538(13) 1 calc R P F 1
H92C H 1.426182 0.501930 0.521315 0.093 Uiso 0.538(13) 1 calc R P F 1
C93A C 1.2501(15) 0.4784(12) 0.5414(6) 0.062(3) Uani 0.538(13) 1 d . P F 1
H93A H 1.181163 0.466889 0.532340 0.093 Uiso 0.538(13) 1 calc R P F 1
H93B H 1.260436 0.420949 0.542141 0.093 Uiso 0.538(13) 1 calc R P F 1
H93C H 1.273807 0.510685 0.569903 0.093 Uiso 0.538(13) 1 calc R P F 1
C91B C 1.2632(17) 0.519(3) 0.5100(12) 0.050(5) Uani 0.462(13) 1 d . P F 2
H91B H 1.249775 0.488178 0.480840 0.061 Uiso 0.462(13) 1 calc R P F 2
C92B C 1.3722(17) 0.5235(15) 0.5352(7) 0.062(3) Uani 0.462(13) 1 d . P F 2
H92D H 1.421236 0.561291 0.520462 0.093 Uiso 0.462(13) 1 calc R P F 2
H92E H 1.385214 0.549480 0.564645 0.093 Uiso 0.462(13) 1 calc R P F 2
H92F H 1.373844 0.462486 0.535315 0.093 Uiso 0.462(13) 1 calc R P F 2
C93B C 1.1890(17) 0.4593(14) 0.5343(7) 0.062(3) Uani 0.462(13) 1 d . P F 2
H93D H 1.193325 0.399278 0.535030 0.093 Uiso 0.462(13) 1 calc R P F 2
H93E H 1.202361 0.486655 0.563437 0.093 Uiso 0.462(13) 1 calc R P F 2
H93F H 1.124102 0.453974 0.519761 0.093 Uiso 0.462(13) 1 calc R P F 2
C94 C 1.3131(5) 0.8389(5) 0.5734(2) 0.0367(13) Uani 1 1 d . . . .
H94 H 1.290896 0.889159 0.564157 0.044 Uiso 1 1 calc R . . .
C95 C 1.4248(5) 0.8791(6) 0.5863(2) 0.0469(17) Uani 1 1 d . . . .
H95A H 1.449371 0.830450 0.592912 0.070 Uiso 1 1 calc GR . . .
H95B H 1.444420 0.922333 0.611417 0.070 Uiso 1 1 calc GR . . .
H95C H 1.451201 0.909964 0.562610 0.070 Uiso 1 1 calc GR . . .
C96 C 1.2678(5) 0.8015(6) 0.6121(2) 0.0461(17) Uani 1 1 d . . . .
H96A H 1.197539 0.782954 0.604035 0.069 Uiso 1 1 calc GR . . .
H96B H 1.292406 0.848636 0.635866 0.069 Uiso 1 1 calc GR . . .
H96C H 1.284758 0.749446 0.620837 0.069 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 0.0181 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'
Ag Ag 0.1306 4.2820 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0282
0 0 1 0.0219
0 0 -1 0.0219
1 0 0 0.1528
-1 0 0 0.1528
0 -1 0 0.0282
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
Ag2 Ag1 Ag2 89.428(17) . 2_665
Ag2 Ag1 Ag3 56.566(14) . .
Ag2 Ag1 Ag3 60.311(13) 2_665 .
Ag2 Ag1 Ag3 65.957(15) . 2_665
Ag3 Ag1 Ag2 57.309(14) 2_665 2_665
Ag3 Ag1 Ag3 90.716(16) 2_665 .
S1 Ag1 Ag2 142.69(4) . 2_665
S1 Ag1 Ag2 88.61(4) . .
S1 Ag1 Ag3 88.23(4) . 2_665
S1 Ag1 Ag3 141.75(4) . .
S3 Ag1 Ag2 80.70(4) . .
S3 Ag1 Ag2 101.11(4) . 2_665
S3 Ag1 Ag3 49.64(3) . .
S3 Ag1 Ag3 138.91(4) . 2_665
S3 Ag1 S1 115.28(5) . .
S5 Ag1 Ag2 138.48(4) . .
S5 Ag1 Ag2 50.57(3) . 2_665
S5 Ag1 Ag3 101.98(4) . .
S5 Ag1 Ag3 80.81(4) . 2_665
S5 Ag1 S1 115.53(5) . .
S5 Ag1 S3 113.78(5) . .
Ag1 Ag2 Ag1 90.572(17) . 2_665
Ag1 Ag2 Ag3 57.036(13) . 2_665
Ag1 Ag2 Ag3 60.854(13) 2_665 2_665
Ag3 Ag2 Ag1 57.702(14) . 2_665
Ag3 Ag2 Ag1 66.518(16) . .
Ag3 Ag2 Ag3 91.287(17) . 2_665
S2 Ag2 Ag1 80.53(4) 2_665 .
S2 Ag2 Ag1 101.94(3) 2_665 2_665
S2 Ag2 Ag3 49.93(4) 2_665 2_665
S2 Ag2 Ag3 139.59(4) 2_665 .
S2 Ag2 S4 114.84(5) 2_665 .
S2 Ag2 S5 114.27(5) 2_665 2_665
S4 Ag2 Ag1 142.41(4) . 2_665
S4 Ag2 Ag1 88.14(4) . .
S4 Ag2 Ag3 87.76(4) . .
S4 Ag2 Ag3 141.86(4) . 2_665
S5 Ag2 Ag1 139.59(4) 2_665 .
S5 Ag2 Ag1 50.57(3) 2_665 2_665
S5 Ag2 Ag3 102.46(3) 2_665 2_665
S5 Ag2 Ag3 81.07(4) 2_665 .
S5 Ag2 S4 115.00(5) 2_665 .
Ag1 Ag3 Ag1 89.287(16) 2_665 .
Ag1 Ag3 Ag2 57.004(13) 2_665 2_665
Ag2 Ag3 Ag1 58.839(13) 2_665 .
Ag2 Ag3 Ag1 56.917(14) . .
Ag2 Ag3 Ag1 64.992(16) . 2_665
Ag2 Ag3 Ag2 88.714(17) . 2_665
S2 Ag3 Ag1 100.03(3) . .
S2 Ag3 Ag1 80.41(4) . 2_665
S2 Ag3 Ag2 49.75(3) . 2_665
S2 Ag3 Ag2 136.92(4) . .
S2 Ag3 S3 113.03(5) . .
S2 Ag3 S6 115.93(5) . .
S3 Ag3 Ag1 137.61(4) . 2_665
S3 Ag3 Ag1 49.73(3) . .
S3 Ag3 Ag2 80.99(4) . .
S3 Ag3 Ag2 99.90(3) . 2_665
S3 Ag3 S6 116.83(5) . .
S6 Ag3 Ag1 88.28(4) . 2_665
S6 Ag3 Ag1 142.96(4) . .
S6 Ag3 Ag2 88.96(4) . .
S6 Ag3 Ag2 142.32(4) . 2_665
C1 S1 Ag1 104.8(2) 2_665 .
Ag2 S2 Ag3 80.33(5) 2_665 .
C1 S2 Ag2 106.3(2) . 2_665
C1 S2 Ag3 105.4(2) . .
Ag3 S3 Ag1 80.63(4) . .
C17 S3 Ag1 105.5(2) . .
C17 S3 Ag3 105.0(2) . .
C17 S4 Ag2 106.6(2) . .
Ag2 S5 Ag1 78.86(4) 2_665 .
C33 S5 Ag1 106.0(2) 2_665 .
C33 S5 Ag2 105.9(2) 2_665 2_665
C33 S6 Ag3 105.6(2) . .
S1 C1 S2 129.3(4) 2_665 .
C2 C1 S1 118.6(4) . 2_665
C2 C1 S2 112.1(5) . .
C3 C2 C1 120.3(5) . .
C3 C2 C7 120.4(6) . .
C7 C2 C1 119.2(5) . .
C2 C3 C8 120.5(6) . .
C4 C3 C2 118.8(6) . .
C4 C3 C8 120.7(6) . .
C3 C4 H4 118.8 . .
C5 C4 C3 122.3(6) . .
C5 C4 H4 118.8 . .
C4 C5 C6 118.3(6) . .
C4 C5 C11 121.0(6) . .
C6 C5 C11 120.7(6) . .
C5 C6 H6 118.8 . .
C5 C6 C7 122.4(6) . .
C7 C6 H6 118.8 . .
C2 C7 C14 121.8(6) . .
C6 C7 C2 117.8(5) . .
C6 C7 C14 120.5(5) . .
C3 C8 H8 107.7 . .
C9 C8 C3 110.4(7) . .
C9 C8 H8 107.7 . .
C9 C8 C10 111.6(7) . .
C10 C8 C3 111.5(6) . .
C10 C8 H8 107.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C5 C11 H11 108.0 . .
C12 C11 C5 112.7(7) . .
C12 C11 H11 108.0 . .
C12 C11 C13 111.4(8) . .
C13 C11 C5 108.5(6) . .
C13 C11 H11 108.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C7 C14 H14 107.6 . .
C7 C14 C15 113.8(5) . .
C7 C14 C16 109.7(6) . .
C15 C14 H14 107.6 . .
C15 C14 C16 110.2(6) . .
C16 C14 H14 107.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S4 C17 S3 127.8(4) . .
C18 C17 S3 112.7(5) . .
C18 C17 S4 119.5(5) . .
C19 C18 C17 119.3(5) . .
C19 C18 C23 121.7(5) . .
C23 C18 C17 118.9(5) . .
C18 C19 C24 122.4(6) . .
C20 C19 C18 118.5(6) . .
C20 C19 C24 119.1(6) . .
C19 C20 H20 119.2 . .
C19 C20 C21 121.5(6) . .
C21 C20 H20 119.2 . .
C20 C21 C27 119.8(6) . .
C22 C21 C20 118.3(6) . .
C22 C21 C27 121.9(7) . .
C21 C22 H22 118.9 . .
C21 C22 C23 122.2(6) . .
C23 C22 H22 118.9 . .
C18 C23 C22 117.8(6) . .
C18 C23 C30 122.5(5) . .
C22 C23 C30 119.7(5) . .
C19 C24 H24 106.7 . .
C19 C24 C26 112.4(7) . .
C25 C24 C19 112.2(8) . .
C25 C24 H24 106.7 . .
C25 C24 C26 111.6(7) . .
C26 C24 H24 106.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C27 H27 107.9 . .
C21 C27 H27A 95.3 . .
C21 C27 C29A 109.0(8) . .
C28 C27 C21 113.9(7) . .
C28 C27 H27 107.9 . .
C28 C27 H27A 95.3 . .
C28 C27 C29A 109.9(9) . .
C29A C27 H27 107.9 . .
C29B C27 C21 118.2(14) . .
C29B C27 H27A 95.3 . .
C29B C27 C28 125.3(14) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29A H29A 109.5 . .
C27 C29A H29B 109.5 . .
C27 C29A H29C 109.5 . .
H29A C29A H29B 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C27 C29B H29D 109.5 . .
C27 C29B H29E 109.5 . .
C27 C29B H29F 109.5 . .
H29D C29B H29E 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C23 C30 H30 107.5 . .
C23 C30 C32 110.9(6) . .
C31 C30 C23 113.6(5) . .
C31 C30 H30 107.5 . .
C31 C30 C32 109.6(6) . .
C32 C30 H30 107.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
S6 C33 S5 128.7(4) . 2_665
C34 C33 S5 111.7(5) . 2_665
C34 C33 S6 119.5(4) . .
C35 C34 C33 120.0(5) . .
C35 C34 C39 121.3(6) . .
C39 C34 C33 118.6(5) . .
C34 C35 C36 119.0(6) . .
C34 C35 C40 121.1(5) . .
C36 C35 C40 119.9(6) . .
C35 C36 H36 119.1 . .
C35 C36 C37 121.9(6) . .
C37 C36 H36 119.1 . .
C36 C37 C43 120.9(6) . .
C38 C37 C36 118.2(6) . .
C38 C37 C43 120.8(6) . .
C37 C38 H38 119.1 . .
C37 C38 C39 121.9(6) . .
C39 C38 H38 119.1 . .
C34 C39 C46 123.1(5) . .
C38 C39 C34 117.7(6) . .
C38 C39 C46 119.2(6) . .
C35 C40 H40 107.7 . .
C41 C40 C35 110.2(6) . .
C41 C40 H40 107.7 . .
C42 C40 C35 111.8(5) . .
C42 C40 H40 107.7 . .
C42 C40 C41 111.6(6) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C37 C43 H43 109.3 . .
C37 C43 H43A 110.3 . .
C37 C43 C45A 114.2(7) . .
C37 C43 C45B 113.5(11) . .
C44A C43 C37 111.2(7) . .
C44A C43 H43 109.3 . .
C44A C43 C45A 103.3(10) . .
C45A C43 H43 109.3 . .
C44B C43 C37 110.2(11) . .
C44B C43 H43A 110.3 . .
C44B C43 C45B 101.9(16) . .
C45B C43 H43A 110.3 . .
C43 C44A H44A 109.5 . .
C43 C44A H44B 109.5 . .
C43 C44A H44C 109.5 . .
H44A C44A H44B 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C43 C45A H45A 109.5 . .
C43 C45A H45B 109.5 . .
C43 C45A H45C 109.5 . .
H45A C45A H45B 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
C43 C44B H44D 109.5 . .
C43 C44B H44E 109.5 . .
C43 C44B H44F 109.5 . .
H44D C44B H44E 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C43 C45B H45D 109.5 . .
C43 C45B H45E 109.5 . .
C43 C45B H45F 109.5 . .
H45D C45B H45E 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C39 C46 H46 106.8 . .
C47 C46 C39 111.2(5) . .
C47 C46 H46 106.8 . .
C48 C46 C39 111.9(6) . .
C48 C46 H46 106.8 . .
C48 C46 C47 113.0(6) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Ag5 Ag4 Ag6 69.058(19) . .
Ag5 Ag4 Ag6 55.784(16) . 2_776
Ag6 Ag4 Ag6 88.89(2) . 2_776
S7 Ag4 Ag5 89.63(4) . .
S7 Ag4 Ag6 143.26(4) . 2_776
S7 Ag4 Ag6 89.52(4) . .
S7 Ag4 S9 120.69(5) . .
S9 Ag4 Ag5 79.66(4) . .
S9 Ag4 Ag6 136.37(4) . .
S9 Ag4 Ag6 47.80(4) . 2_776
S11 Ag4 Ag5 134.71(4) . .
S11 Ag4 Ag6 96.48(4) . 2_776
S11 Ag4 Ag6 76.17(4) . .
S11 Ag4 S7 118.68(5) . .
S11 Ag4 S9 109.09(5) . .
Ag4 Ag5 Ag6 56.252(15) . .
Ag4 Ag5 Ag6 69.899(18) . 2_776
Ag6 Ag5 Ag6 89.585(19) 2_776 .
S8 Ag5 Ag4 79.27(4) . .
S8 Ag5 Ag6 48.66(4) . .
S8 Ag5 Ag6 137.73(4) . 2_776
S10 Ag5 Ag4 88.57(5) . .
S10 Ag5 Ag6 88.76(5) . 2_776
S10 Ag5 Ag6 142.81(5) . .
S10 Ag5 S8 119.29(6) . .
S11 Ag5 Ag4 136.26(4) 2_776 .
S11 Ag5 Ag6 97.50(4) 2_776 .
S11 Ag5 Ag6 76.33(4) 2_776 2_776
S11 Ag5 S8 110.76(6) 2_776 .
S11 Ag5 S10 118.09(6) 2_776 .
Ag4 Ag6 Ag4 91.11(2) . 2_776
Ag4 Ag6 Ag5 54.690(16) . .
Ag5 Ag6 Ag4 54.315(15) 2_776 2_776
Ag5 Ag6 Ag4 61.698(14) . 2_776
Ag5 Ag6 Ag4 70.784(18) 2_776 .
Ag5 Ag6 Ag5 90.415(19) 2_776 .
S8 Ag6 Ag4 100.38(4) . 2_776
S8 Ag6 Ag4 77.94(4) . .
S8 Ag6 Ag5 48.22(4) . .
S8 Ag6 Ag5 138.12(4) . 2_776
S8 Ag6 S12 117.35(5) . .
S9 Ag6 Ag4 138.36(4) 2_776 .
S9 Ag6 Ag4 47.59(3) 2_776 2_776
S9 Ag6 Ag5 99.28(4) 2_776 .
S9 Ag6 Ag5 78.51(4) 2_776 2_776
S9 Ag6 S8 110.20(6) 2_776 .
S9 Ag6 S12 118.07(5) 2_776 .
S12 Ag6 Ag4 89.97(4) . .
S12 Ag6 Ag4 141.59(4) . 2_776
S12 Ag6 Ag5 141.96(4) . .
S12 Ag6 Ag5 90.23(4) . 2_776
C49 S7 Ag4 104.0(2) . .
Ag5 S8 Ag6 83.12(5) . .
C49 S8 Ag5 106.6(2) . .
C49 S8 Ag6 106.3(2) . .
Ag4 S9 Ag6 84.61(5) . 2_776
C65 S9 Ag4 104.6(2) . .
C65 S9 Ag6 105.9(3) . 2_776
C65 S10 Ag5 104.0(2) . .
Ag5 S11 Ag4 87.41(5) 2_776 .
C81 S11 Ag4 106.5(2) . .
C81 S11 Ag5 108.8(2) . 2_776
C81 S12 Ag6 101.8(2) . .
S7 C49 S8 127.4(4) . .
C50 C49 S7 119.1(5) . .
C50 C49 S8 113.5(5) . .
C51 C50 C49 119.7(6) . .
C55 C50 C49 120.5(6) . .
C55 C50 C51 119.8(6) . .
C50 C51 C56 121.8(6) . .
C52 C51 C50 119.1(6) . .
C52 C51 C56 119.1(6) . .
C51 C52 H52 118.8 . .
C53 C52 C51 122.4(7) . .
C53 C52 H52 118.8 . .
C52 C53 C54 117.8(7) . .
C52 C53 C59 118.6(7) . .
C54 C53 C59 123.5(8) . .
C53 C54 H54 119.2 . .
C55 C54 C53 121.7(8) . .
C55 C54 H54 119.2 . .
C50 C55 C62A 123.0(10) . .
C50 C55 C62B 116.0(17) . .
C54 C55 C50 118.8(7) . .
C54 C55 C62A 118.1(10) . .
C54 C55 C62B 123(2) . .
C51 C56 H56 107.5 . .
C51 C56 C57 111.9(7) . .
C51 C56 C58 112.5(6) . .
C57 C56 H56 107.5 . .
C57 C56 C58 109.7(6) . .
C58 C56 H56 107.5 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C53 C59 H59 105.7 . .
C60 C59 C53 110.9(8) . .
C60 C59 H59 105.7 . .
C61 C59 C53 114.6(7) . .
C61 C59 H59 105.7 . .
C61 C59 C60 113.4(9) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C55 C62A H62A 105.7 . .
C63A C62A C55 117.8(15) . .
C63A C62A H62A 105.7 . .
C63A C62A C64A 113.0(17) . .
C64A C62A C55 107.9(17) . .
C64A C62A H62A 105.7 . .
C62A C63A H63A 109.5 . .
C62A C63A H63B 109.5 . .
C62A C63A H63C 109.5 . .
H63A C63A H63B 109.5 . .
H63A C63A H63C 109.5 . .
H63B C63A H63C 109.5 . .
C62A C64A H64A 109.5 . .
C62A C64A H64B 109.5 . .
C62A C64A H64C 109.5 . .
H64A C64A H64B 109.5 . .
H64A C64A H64C 109.5 . .
H64B C64A H64C 109.5 . .
C55 C62B H62B 111.2 . .
C55 C62B C63B 102(2) . .
C63B C62B H62B 111.2 . .
C64B C62B C55 115(4) . .
C64B C62B H62B 111.2 . .
C64B C62B C63B 106(3) . .
C62B C63B H63D 109.5 . .
C62B C63B H63E 109.5 . .
C62B C63B H63F 109.5 . .
H63D C63B H63E 109.5 . .
H63D C63B H63F 109.5 . .
H63E C63B H63F 109.5 . .
C62B C64B H64D 109.5 . .
C62B C64B H64E 109.5 . .
C62B C64B H64F 109.5 . .
H64D C64B H64E 109.5 . .
H64D C64B H64F 109.5 . .
H64E C64B H64F 109.5 . .
S10 C65 S9 127.9(4) . .
C66 C65 S9 112.1(6) . .
C66 C65 S10 120.0(5) . .
C67 C66 C65 119.4(7) . .
C67 C66 C71 121.4(7) . .
C71 C66 C65 119.2(6) . .
C66 C67 C68 117.5(8) . .
C66 C67 C72A 118.7(10) . .
C66 C67 C72B 125.6(14) . .
C68 C67 C72A 123.1(10) . .
C68 C67 C72B 115.1(14) . .
C67 C68 H68 118.6 . .
C69 C68 C67 122.8(7) . .
C69 C68 H68 118.6 . .
C68 C69 C70 118.4(8) . .
C68 C69 C75 120.9(8) . .
C70 C69 C75 120.7(8) . .
C69 C70 H70 119.1 . .
C71 C70 C69 121.8(7) . .
C71 C70 H70 119.1 . .
C66 C71 C78 120.6(7) . .
C70 C71 C66 118.1(7) . .
C70 C71 C78 121.1(7) . .
C67 C72A H72A 108.5 . .
C73A C72A C67 105.7(16) . .
C73A C72A H72A 108.5 . .
C73A C72A C74A 110.2(17) . .
C74A C72A C67 115.4(16) . .
C74A C72A H72A 108.5 . .
C72A C73A H73A 109.5 . .
C72A C73A H73B 109.5 . .
C72A C73A H73C 109.5 . .
H73A C73A H73B 109.5 . .
H73A C73A H73C 109.5 . .
H73B C73A H73C 109.5 . .
C72A C74A H74A 109.5 . .
C72A C74A H74B 109.5 . .
C72A C74A H74C 109.5 . .
H74A C74A H74B 109.5 . .
H74A C74A H74C 109.5 . .
H74B C74A H74C 109.5 . .
C67 C72B H72B 104.0 . .
C67 C72B C73B 123(3) . .
C73B C72B H72B 104.0 . .
C74B C72B C67 109(2) . .
C74B C72B H72B 104.0 . .
C74B C72B C73B 112(3) . .
C72B C73B H73D 109.5 . .
C72B C73B H73E 109.5 . .
C72B C73B H73F 109.5 . .
H73D C73B H73E 109.5 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
C72B C74B H74D 109.5 . .
C72B C74B H74E 109.5 . .
C72B C74B H74F 109.5 . .
H74D C74B H74E 109.5 . .
H74D C74B H74F 109.5 . .
H74E C74B H74F 109.5 . .
C69 C75 H75 105.5 . .
C69 C75 H75A 106.4 . .
C69 C75 C76 110.0(10) . .
C69 C75 C77A 111.0(10) . .
C76 C75 H75 105.5 . .
C76 C75 H75A 106.4 . .
C76 C75 C77A 118.4(12) . .
C77A C75 H75 105.5 . .
C77B C75 C69 129.1(15) . .
C77B C75 H75A 106.4 . .
C77B C75 C76 96.8(14) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77A H77A 109.5 . .
C75 C77A H77B 109.5 . .
C75 C77A H77C 109.5 . .
H77A C77A H77B 109.5 . .
H77A C77A H77C 109.5 . .
H77B C77A H77C 109.5 . .
C75 C77B H77D 109.5 . .
C75 C77B H77E 109.5 . .
C75 C77B H77F 109.5 . .
H77D C77B H77E 109.5 . .
H77D C77B H77F 109.5 . .
H77E C77B H77F 109.5 . .
C71 C78 H78 107.2 . .
C71 C78 C79 109.8(6) . .
C79 C78 H78 107.2 . .
C80 C78 C71 114.5(7) . .
C80 C78 H78 107.2 . .
C80 C78 C79 110.4(6) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
S12 C81 S11 127.2(4) . .
C82 C81 S11 110.8(4) . .
C82 C81 S12 122.0(4) . .
C83 C82 C81 118.8(5) . .
C83 C82 C87 121.6(6) . .
C87 C82 C81 119.5(5) . .
C82 C83 C84 117.6(6) . .
C82 C83 C88 123.0(6) . .
C84 C83 C88 119.3(6) . .
C83 C84 H84 118.8 . .
C85 C84 C83 122.4(7) . .
C85 C84 H84 118.8 . .
C84 C85 C91A 123.4(12) . .
C84 C85 C91B 114.8(14) . .
C86 C85 C84 117.0(7) . .
C86 C85 C91A 119.3(12) . .
C86 C85 C91B 125.7(14) . .
C85 C86 H86 118.5 . .
C87 C86 C85 123.0(6) . .
C87 C86 H86 118.5 . .
C82 C87 C94 121.4(6) . .
C86 C87 C82 118.3(6) . .
C86 C87 C94 120.3(6) . .
C83 C88 H88 106.9 . .
C83 C88 C90 112.8(6) . .
C89 C88 C83 111.8(6) . .
C89 C88 H88 106.9 . .
C89 C88 C90 111.3(7) . .
C90 C88 H88 106.9 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C85 C91A H91A 106.2 . .
C92A C91A C85 116(2) . .
C92A C91A H91A 106.2 . .
C93A C91A C85 106.7(16) . .
C93A C91A H91A 106.2 . .
C93A C91A C92A 115(2) . .
C91A C92A H92A 109.5 . .
C91A C92A H92B 109.5 . .
C91A C92A H92C 109.5 . .
H92A C92A H92B 109.5 . .
H92A C92A H92C 109.5 . .
H92B C92A H92C 109.5 . .
C91A C93A H93A 109.5 . .
C91A C93A H93B 109.5 . .
C91A C93A H93C 109.5 . .
H93A C93A H93B 109.5 . .
H93A C93A H93C 109.5 . .
H93B C93A H93C 109.5 . .
C85 C91B H91B 107.7 . .
C85 C91B C92B 107(2) . .
C92B C91B H91B 107.7 . .
C93B C91B C85 119(2) . .
C93B C91B H91B 107.7 . .
C93B C91B C92B 107(2) . .
C91B C92B H92D 109.5 . .
C91B C92B H92E 109.5 . .
C91B C92B H92F 109.5 . .
H92D C92B H92E 109.5 . .
H92D C92B H92F 109.5 . .
H92E C92B H92F 109.5 . .
C91B C93B H93D 109.5 . .
C91B C93B H93E 109.5 . .
C91B C93B H93F 109.5 . .
H93D C93B H93E 109.5 . .
H93D C93B H93F 109.5 . .
H93E C93B H93F 109.5 . .
C87 C94 H94 107.4 . .
C95 C94 C87 111.2(5) . .
C95 C94 H94 107.4 . .
C96 C94 C87 112.0(6) . .
C96 C94 H94 107.4 . .
C96 C94 C95 111.1(5) . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C94 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 2.9567(6) .
Ag1 Ag2 3.1711(6) 2_665
Ag1 Ag3 3.2365(6) .
Ag1 Ag3 2.9576(6) 2_665
Ag1 S1 2.5146(17) .
Ag1 S3 2.5029(15) .
Ag1 S5 2.4965(15) .
Ag2 Ag3 3.2193(6) 2_665
Ag2 Ag3 2.9448(7) .
Ag2 S2 2.4924(15) 2_665
Ag2 S4 2.5032(15) .
Ag2 S5 2.4963(14) 2_665
Ag3 S2 2.4991(15) .
Ag3 S3 2.4996(14) .
Ag3 S6 2.5060(14) .
S1 C1 1.632(8) 2_665
S2 C1 1.721(6) .
S3 C17 1.754(7) .
S4 C17 1.614(8) .
S5 C33 1.732(6) 2_665
S6 C33 1.632(7) .
C1 C2 1.505(10) .
C2 C3 1.411(9) .
C2 C7 1.412(8) .
C3 C4 1.385(10) .
C3 C8 1.539(9) .
C4 H4 0.9300 .
C4 C5 1.377(9) .
C5 C6 1.391(9) .
C5 C11 1.532(10) .
C6 H6 0.9300 .
C6 C7 1.398(9) .
C7 C14 1.513(8) .
C8 H8 0.9800 .
C8 C9 1.510(13) .
C8 C10 1.531(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11 0.9800 .
C11 C12 1.484(12) .
C11 C13 1.522(11) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14 0.9800 .
C14 C15 1.516(8) .
C14 C16 1.534(10) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.508(8) .
C18 C19 1.396(9) .
C18 C23 1.397(8) .
C19 C20 1.392(9) .
C19 C24 1.522(9) .
C20 H20 0.9300 .
C20 C21 1.400(10) .
C21 C22 1.384(10) .
C21 C27 1.525(9) .
C22 H22 0.9300 .
C22 C23 1.400(9) .
C23 C30 1.528(9) .
C24 H24 0.9800 .
C24 C25 1.506(15) .
C24 C26 1.535(12) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 C28 1.450(13) .
C27 C29A 1.596(18) .
C27 C29B 1.34(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29A H29A 0.9600 .
C29A H29B 0.9600 .
C29A H29C 0.9600 .
C29B H29D 0.9600 .
C29B H29E 0.9600 .
C29B H29F 0.9600 .
C30 H30 0.9800 .
C30 C31 1.492(11) .
C30 C32 1.543(11) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.523(8) .
C34 C35 1.380(8) .
C34 C39 1.422(9) .
C35 C36 1.385(9) .
C35 C40 1.538(9) .
C36 H36 0.9300 .
C36 C37 1.396(10) .
C37 C38 1.394(9) .
C37 C43 1.528(9) .
C38 H38 0.9300 .
C38 C39 1.394(9) .
C39 C46 1.529(9) .
C40 H40 0.9800 .
C40 C41 1.515(9) .
C40 C42 1.500(10) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43 0.9800 .
C43 H43A 0.9800 .
C43 C44A 1.500(17) .
C43 C45A 1.627(18) .
C43 C44B 1.45(3) .
C43 C45B 1.54(3) .
C44A H44A 0.9600 .
C44A H44B 0.9600 .
C44A H44C 0.9600 .
C45A H45A 0.9600 .
C45A H45B 0.9600 .
C45A H45C 0.9600 .
C44B H44D 0.9600 .
C44B H44E 0.9600 .
C44B H44F 0.9600 .
C45B H45D 0.9600 .
C45B H45E 0.9600 .
C45B H45F 0.9600 .
C46 H46 0.9800 .
C46 C47 1.523(9) .
C46 C48 1.483(12) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
Ag4 Ag5 2.9068(8) .
Ag4 Ag6 2.9619(7) .
Ag4 Ag6 3.3608(7) 2_776
Ag4 S7 2.4883(15) .
Ag4 S9 2.4924(14) .
Ag4 S11 2.4853(14) .
Ag5 Ag6 3.3268(7) .
Ag5 Ag6 2.9594(7) 2_776
Ag5 S8 2.4988(16) .
Ag5 S10 2.4962(19) .
Ag5 S11 2.4777(17) 2_776
Ag6 S8 2.5159(15) .
Ag6 S9 2.5007(16) 2_776
Ag6 S12 2.5223(16) .
S7 C49 1.656(7) .
S8 C49 1.711(7) .
S9 C65 1.725(7) .
S10 C65 1.642(9) .
S11 C81 1.736(6) .
S12 C81 1.635(7) .
C49 C50 1.498(8) .
C50 C51 1.417(9) .
C50 C55 1.390(10) .
C51 C52 1.371(9) .
C51 C56 1.511(9) .
C52 H52 0.9300 .
C52 C53 1.369(11) .
C53 C54 1.406(12) .
C53 C59 1.535(10) .
C54 H54 0.9300 .
C54 C55 1.388(10) .
C55 C62A 1.57(2) .
C55 C62B 1.55(5) .
C56 H56 0.9800 .
C56 C57 1.524(11) .
C56 C58 1.542(10) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59 0.9800 .
C59 C60 1.484(14) .
C59 C61 1.473(12) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62A H62A 0.9800 .
C62A C63A 1.47(3) .
C62A C64A 1.52(3) .
C63A H63A 0.9600 .
C63A H63B 0.9600 .
C63A H63C 0.9600 .
C64A H64A 0.9600 .
C64A H64B 0.9600 .
C64A H64C 0.9600 .
C62B H62B 0.9800 .
C62B C63B 1.62(6) .
C62B C64B 1.54(6) .
C63B H63D 0.9600 .
C63B H63E 0.9600 .
C63B H63F 0.9600 .
C64B H64D 0.9600 .
C64B H64E 0.9600 .
C64B H64F 0.9600 .
C65 C66 1.514(10) .
C66 C67 1.387(10) .
C66 C71 1.415(10) .
C67 C68 1.397(12) .
C67 C72A 1.54(3) .
C67 C72B 1.52(4) .
C68 H68 0.9300 .
C68 C69 1.362(13) .
C69 C70 1.396(11) .
C69 C75 1.499(13) .
C70 H70 0.9300 .
C70 C71 1.374(11) .
C71 C78 1.521(10) .
C72A H72A 0.9800 .
C72A C73A 1.52(2) .
C72A C74A 1.54(3) .
C73A H73A 0.9600 .
C73A H73B 0.9600 .
C73A H73C 0.9600 .
C74A H74A 0.9600 .
C74A H74B 0.9600 .
C74A H74C 0.9600 .
C72B H72B 0.9800 .
C72B C73B 1.54(3) .
C72B C74B 1.51(5) .
C73B H73D 0.9600 .
C73B H73E 0.9600 .
C73B H73F 0.9600 .
C74B H74D 0.9600 .
C74B H74E 0.9600 .
C74B H74F 0.9600 .
C75 H75 0.9800 .
C75 H75A 0.9800 .
C75 C76 1.52(2) .
C75 C77A 1.643(17) .
C75 C77B 1.28(2) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77A H77A 0.9600 .
C77A H77B 0.9600 .
C77A H77C 0.9600 .
C77B H77D 0.9600 .
C77B H77E 0.9600 .
C77B H77F 0.9600 .
C78 H78 0.9800 .
C78 C79 1.521(11) .
C78 C80 1.503(11) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.500(9) .
C82 C83 1.397(9) .
C82 C87 1.399(8) .
C83 C84 1.406(10) .
C83 C88 1.517(8) .
C84 H84 0.9300 .
C84 C85 1.401(10) .
C85 C86 1.390(10) .
C85 C91A 1.54(3) .
C85 C91B 1.51(4) .
C86 H86 0.9300 .
C86 C87 1.382(10) .
C87 C94 1.532(9) .
C88 H88 0.9800 .
C88 C89 1.493(11) .
C88 C90 1.523(11) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91A H91A 0.9800 .
C91A C92A 1.49(2) .
C91A C93A 1.47(4) .
C92A H92A 0.9600 .
C92A H92B 0.9600 .
C92A H92C 0.9600 .
C93A H93A 0.9600 .
C93A H93B 0.9600 .
C93A H93C 0.9600 .
C91B H91B 0.9800 .
C91B C92B 1.64(3) .
C91B C93B 1.51(4) .
C92B H92D 0.9600 .
C92B H92E 0.9600 .
C92B H92F 0.9600 .
C93B H93D 0.9600 .
C93B H93E 0.9600 .
C93B H93F 0.9600 .
C94 H94 0.9800 .
C94 C95 1.522(9) .
C94 C96 1.521(9) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
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
_geom_torsion_site_symmetry_4
Ag1 S3 C17 S4 -42.3(5) . .
Ag1 S3 C17 C18 138.4(4) . .
Ag2 S2 C1 S1 41.3(4) 2_665 2_665
Ag2 S2 C1 C2 -137.7(3) 2_665 .
Ag2 S4 C17 S3 0.3(5) . .
Ag2 S4 C17 C18 179.5(4) . .
Ag3 S2 C1 S1 -42.9(4) . 2_665
Ag3 S2 C1 C2 138.1(4) . .
Ag3 S3 C17 S4 41.9(5) . .
Ag3 S3 C17 C18 -137.3(4) . .
Ag3 S6 C33 S5 -1.5(5) . 2_665
Ag3 S6 C33 C34 177.4(4) . .
S1 C1 C2 C3 -89.9(7) 2_665 .
S1 C1 C2 C7 91.9(6) 2_665 .
S2 C1 C2 C3 89.3(6) . .
S2 C1 C2 C7 -89.0(6) . .
S3 C17 C18 C19 87.3(7) . .
S3 C17 C18 C23 -93.8(7) . .
S4 C17 C18 C19 -92.1(8) . .
S4 C17 C18 C23 86.8(7) . .
S5 C33 C34 C35 -86.8(6) 2_665 .
S5 C33 C34 C39 89.9(6) 2_665 .
S6 C33 C34 C35 94.2(6) . .
S6 C33 C34 C39 -89.1(6) . .
C1 C2 C3 C4 179.4(6) . .
C1 C2 C3 C8 -1.5(10) . .
C1 C2 C7 C6 -178.9(6) . .
C1 C2 C7 C14 1.1(9) . .
C2 C3 C4 C5 0.8(11) . .
C2 C3 C8 C9 -102.9(8) . .
C2 C3 C8 C10 132.4(8) . .
C2 C7 C14 C15 -137.3(7) . .
C2 C7 C14 C16 98.8(7) . .
C3 C2 C7 C6 2.8(9) . .
C3 C2 C7 C14 -177.2(6) . .
C3 C4 C5 C6 0.2(10) . .
C3 C4 C5 C11 -179.2(7) . .
C4 C3 C8 C9 76.2(8) . .
C4 C3 C8 C10 -48.5(11) . .
C4 C5 C6 C7 0.3(10) . .
C4 C5 C11 C12 -45.6(10) . .
C4 C5 C11 C13 78.3(8) . .
C5 C6 C7 C2 -1.8(10) . .
C5 C6 C7 C14 178.2(6) . .
C6 C5 C11 C12 135.0(8) . .
C6 C5 C11 C13 -101.1(8) . .
C6 C7 C14 C15 42.8(9) . .
C6 C7 C14 C16 -81.2(7) . .
C7 C2 C3 C4 -2.3(10) . .
C7 C2 C3 C8 176.8(7) . .
C8 C3 C4 C5 -178.3(7) . .
C11 C5 C6 C7 179.7(6) . .
C17 C18 C19 C20 177.7(7) . .
C17 C18 C19 C24 -2.8(12) . .
C17 C18 C23 C22 -178.3(6) . .
C17 C18 C23 C30 3.8(10) . .
C18 C19 C20 C21 1.2(13) . .
C18 C19 C24 C25 -98.8(9) . .
C18 C19 C24 C26 134.5(8) . .
C18 C23 C30 C31 -139.3(7) . .
C18 C23 C30 C32 96.8(8) . .
C19 C18 C23 C22 0.6(10) . .
C19 C18 C23 C30 -177.3(7) . .
C19 C20 C21 C22 -0.7(13) . .
C19 C20 C21 C27 -177.7(8) . .
C20 C19 C24 C25 80.7(10) . .
C20 C19 C24 C26 -46.0(12) . .
C20 C21 C22 C23 0.0(12) . .
C20 C21 C27 C28 -60.9(11) . .
C20 C21 C27 C29A 62.3(12) . .
C20 C21 C27 C29B 102(2) . .
C21 C22 C23 C18 0.0(11) . .
C21 C22 C23 C30 178.0(7) . .
C22 C21 C27 C28 122.2(9) . .
C22 C21 C27 C29A -114.6(10) . .
C22 C21 C27 C29B -75(2) . .
C22 C23 C30 C31 42.8(9) . .
C22 C23 C30 C32 -81.1(8) . .
C23 C18 C19 C20 -1.2(12) . .
C23 C18 C19 C24 178.3(8) . .
C24 C19 C20 C21 -178.3(8) . .
C27 C21 C22 C23 176.9(7) . .
C33 C34 C35 C36 176.4(6) . .
C33 C34 C35 C40 -4.4(9) . .
C33 C34 C39 C38 -176.0(6) . .
C33 C34 C39 C46 2.0(9) . .
C34 C35 C36 C37 -1.1(9) . .
C34 C35 C40 C41 114.6(7) . .
C34 C35 C40 C42 -120.6(7) . .
C34 C39 C46 C47 128.8(7) . .
C34 C39 C46 C48 -103.8(8) . .
C35 C34 C39 C38 0.6(9) . .
C35 C34 C39 C46 178.7(6) . .
C35 C36 C37 C38 1.9(9) . .
C35 C36 C37 C43 -176.2(6) . .
C36 C35 C40 C41 -66.3(8) . .
C36 C35 C40 C42 58.5(8) . .
C36 C37 C38 C39 -1.4(10) . .
C36 C37 C43 C44A 64.6(12) . .
C36 C37 C43 C45A -179.0(9) . .
C36 C37 C43 C44B 99.1(17) . .
C36 C37 C43 C45B -147.3(16) . .
C37 C38 C39 C34 0.2(10) . .
C37 C38 C39 C46 -177.9(6) . .
C38 C37 C43 C44A -113.4(11) . .
C38 C37 C43 C45A 3.0(11) . .
C38 C37 C43 C44B -78.9(17) . .
C38 C37 C43 C45B 34.7(17) . .
C38 C39 C46 C47 -53.2(9) . .
C38 C39 C46 C48 74.2(8) . .
C39 C34 C35 C36 -0.2(9) . .
C39 C34 C35 C40 179.0(6) . .
C40 C35 C36 C37 179.8(6) . .
C43 C37 C38 C39 176.6(6) . .
Ag4 S7 C49 S8 -1.3(4) . .
Ag4 S7 C49 C50 177.9(4) . .
Ag4 S9 C65 S10 -44.3(5) . .
Ag4 S9 C65 C66 135.8(4) . .
Ag4 S11 C81 S12 49.5(4) . .
Ag4 S11 C81 C82 -131.2(4) . .
Ag5 S8 C49 S7 -41.9(4) . .
Ag5 S8 C49 C50 138.9(4) . .
Ag5 S10 C65 S9 0.4(5) . .
Ag5 S10 C65 C66 -179.7(4) . .
Ag5 S11 C81 S12 -43.5(4) 2_776 .
Ag5 S11 C81 C82 135.8(4) 2_776 .
Ag6 S8 C49 S7 45.7(4) . .
Ag6 S8 C49 C50 -133.6(4) . .
Ag6 S9 C65 S10 44.2(5) 2_776 .
Ag6 S9 C65 C66 -135.7(4) 2_776 .
Ag6 S12 C81 S11 -2.8(4) . .
Ag6 S12 C81 C82 178.0(4) . .
S7 C49 C50 C51 89.3(7) . .
S7 C49 C50 C55 -92.7(8) . .
S8 C49 C50 C51 -91.3(7) . .
S8 C49 C50 C55 86.6(8) . .
S9 C65 C66 C67 89.3(8) . .
S9 C65 C66 C71 -88.2(7) . .
S10 C65 C66 C67 -90.7(9) . .
S10 C65 C66 C71 91.8(8) . .
S11 C81 C82 C83 89.4(6) . .
S11 C81 C82 C87 -87.0(6) . .
S12 C81 C82 C83 -91.3(7) . .
S12 C81 C82 C87 92.3(6) . .
C49 C50 C51 C52 175.8(7) . .
C49 C50 C51 C56 -2.7(11) . .
C49 C50 C55 C54 -174.2(8) . .
C49 C50 C55 C62A 9.0(18) . .
C49 C50 C55 C62B -12(3) . .
C50 C51 C52 C53 -2.7(12) . .
C50 C51 C56 C57 100.3(8) . .
C50 C51 C56 C58 -135.7(7) . .
C50 C55 C62A C63A 123.2(19) . .
C50 C55 C62A C64A -107.4(16) . .
C50 C55 C62B C63B 138(3) . .
C50 C55 C62B C64B -107(3) . .
C51 C50 C55 C54 3.7(13) . .
C51 C50 C55 C62A -173.1(14) . .
C51 C50 C55 C62B 166(2) . .
C51 C52 C53 C54 5.6(14) . .
C51 C52 C53 C59 -177.4(9) . .
C52 C51 C56 C57 -78.2(9) . .
C52 C51 C56 C58 45.7(9) . .
C52 C53 C54 C55 -3.9(16) . .
C52 C53 C59 C60 -79.7(13) . .
C52 C53 C59 C61 150.4(10) . .
C53 C54 C55 C50 -0.7(16) . .
C53 C54 C55 C62A 176.2(15) . .
C53 C54 C55 C62B -161(2) . .
C54 C53 C59 C60 97.2(11) . .
C54 C53 C59 C61 -32.8(17) . .
C54 C55 C62A C63A -54(2) . .
C54 C55 C62A C64A 75.8(17) . .
C54 C55 C62B C63B -60(4) . .
C54 C55 C62B C64B 54(3) . .
C55 C50 C51 C52 -2.1(11) . .
C55 C50 C51 C56 179.3(7) . .
C56 C51 C52 C53 175.9(8) . .
C59 C53 C54 C55 179.3(10) . .
C65 C66 C67 C68 -177.5(9) . .
C65 C66 C67 C72A 11.3(16) . .
C65 C66 C67 C72B -14(2) . .
C65 C66 C71 C70 176.6(7) . .
C65 C66 C71 C78 -8.0(11) . .
C66 C67 C68 C69 2.1(17) . .
C66 C67 C72A C73A -109.4(14) . .
C66 C67 C72A C74A 128.6(13) . .
C66 C67 C72B C73B -96(3) . .
C66 C67 C72B C74B 131(2) . .
C66 C71 C78 C79 -91.4(8) . .
C66 C71 C78 C80 143.7(7) . .
C67 C66 C71 C70 -0.8(12) . .
C67 C66 C71 C78 174.6(8) . .
C67 C68 C69 C70 -3.2(17) . .
C67 C68 C69 C75 179.6(12) . .
C68 C67 C72A C73A 79.9(18) . .
C68 C67 C72A C74A -42.1(19) . .
C68 C67 C72B C73B 68(3) . .
C68 C67 C72B C74B -65(3) . .
C68 C69 C70 C71 2.2(15) . .
C68 C69 C75 C76 -92.2(14) . .
C68 C69 C75 C77A 134.8(13) . .
C68 C69 C75 C77B 25(3) . .
C69 C70 C71 C66 -0.2(13) . .
C69 C70 C71 C78 -175.6(8) . .
C70 C69 C75 C76 90.6(12) . .
C70 C69 C75 C77A -42.3(17) . .
C70 C69 C75 C77B -152.2(19) . .
C70 C71 C78 C79 83.9(10) . .
C70 C71 C78 C80 -41.0(10) . .
C71 C66 C67 C68 0.0(14) . .
C71 C66 C67 C72A -171.3(12) . .
C71 C66 C67 C72B 163.8(18) . .
C72A C67 C68 C69 172.9(14) . .
C72B C67 C68 C69 -163.4(18) . .
C75 C69 C70 C71 179.4(10) . .
C81 C82 C83 C84 -173.5(6) . .
C81 C82 C83 C88 4.0(9) . .
C81 C82 C87 C86 174.7(6) . .
C81 C82 C87 C94 -3.6(9) . .
C82 C83 C84 C85 -1.5(11) . .
C82 C83 C88 C89 -105.0(8) . .
C82 C83 C88 C90 128.7(8) . .
C82 C87 C94 C95 -120.8(7) . .
C82 C87 C94 C96 114.2(7) . .
C83 C82 C87 C86 -1.5(9) . .
C83 C82 C87 C94 -179.9(6) . .
C83 C84 C85 C86 -1.0(12) . .
C83 C84 C85 C91A -175.4(13) . .
C83 C84 C85 C91B 162.4(13) . .
C84 C83 C88 C89 72.5(9) . .
C84 C83 C88 C90 -53.8(10) . .
C84 C85 C86 C87 2.4(12) . .
C84 C85 C91A C92A 118.8(19) . .
C84 C85 C91A C93A -112.0(18) . .
C84 C85 C91B C92B 144.3(16) . .
C84 C85 C91B C93B -94(3) . .
C85 C86 C87 C82 -1.1(11) . .
C85 C86 C87 C94 177.2(7) . .
C86 C85 C91A C92A -55(2) . .
C86 C85 C91A C93A 73.7(18) . .
C86 C85 C91B C92B -54(2) . .
C86 C85 C91B C93B 68(2) . .
C86 C87 C94 C95 60.9(9) . .
C86 C87 C94 C96 -64.2(8) . .
C87 C82 C83 C84 2.8(10) . .
C87 C82 C83 C88 -179.7(6) . .
C88 C83 C84 C85 -179.1(7) . .
C91A C85 C86 C87 177.0(13) . .
C91B C85 C86 C87 -159.0(13) . .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0047 1.0003 0.0092 -0.0184 -0.0493 0.0925
0.0026 -0.0056 0.9970 0.0396 -0.0304 -0.0036
-0.0026 0.0056 -0.9970 -0.0396 0.0304 0.0036
1.0009 -0.0048 0.0025 0.0675 0.0396 0.0819
-1.0009 0.0048 -0.0025 -0.0675 -0.0396 -0.0819
-0.0047 -1.0003 -0.0092 0.0184 0.0493 -0.0925
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.255 -0.946 -0.431 2316.0 712.7
