#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:55:56 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250481.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_7250481
loop_
_publ_author_name
'Bahrani-Pour, Maryam'
'Beheshti, Azizolla'
'Sedaghat, Tahereh'
'Samiee, Sepideh'
'Soleymani-babadi, Susan'
'Shakeri, Fatemeh'
'Janczak, Jan'
'Parisi, Emmanuele'
_publ_section_title
;
 Effect of anion variation on the iodine adsorption capacity of new
 silver(i)-dithione coordination polymers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4102
_journal_page_last               4115
_journal_paper_doi               10.1039/D5CE00275C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C32 H36 Ag N8 S4, C N S'
_chemical_formula_sum            'C33 H36 Ag N9 S5'
_chemical_formula_weight         826.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.035(2)
_cell_angle_beta                 103.887(3)
_cell_angle_gamma                94.377(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4341(3)
_cell_length_b                   13.2016(3)
_cell_length_c                   16.9441(6)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.4220
_cell_measurement_theta_min      3.3550
_cell_volume                     1823.31(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -35.00   1.00    1.00    --  -42.64 132.00 116.00   36
  2  ω    -92.00 -66.00   1.00    1.00    --  -42.64 137.00 -66.00   26
  3  ω     24.00  49.00   1.00    1.00    --   42.64-132.00  46.00   25
  4  ω     73.00  98.00   1.00    1.00    --   42.64 137.00 -66.00   25
  5  ω     28.00  53.00   1.00    1.00    --   42.64-137.00-130.00   25
  6  ω     57.00  88.00   1.00    1.00    --   92.50-137.00-130.00   31
  7  ω     94.00 119.00   1.00    1.00    --   92.50 132.00 116.00   25
  8  ω     32.00  57.00   1.00    1.00    --   92.50-132.00  46.00   25
  9  ω     90.00 115.00   1.00    1.00    --   92.50 137.00 -66.00   25
 10  ω     15.00 116.00   1.00    1.00    --   42.64  57.00 -60.00  101
 11  ω     24.00  86.00   1.00    1.00    --   42.64-125.00 150.00   62
 12  ω     19.00 116.00   1.00    1.00    --   42.64  37.00  60.00   97
 13  ω     77.00 104.00   1.00    1.00    --   92.50 -87.00 -79.49   27
 14  ω     77.00 109.00   1.00    1.00    --   92.50  45.00  90.00   32
 15  ω     26.00 112.00   1.00    1.00    --   92.50 -88.00 145.60   86
 16  ω     80.00 105.00   1.00    1.00    --   92.50 -87.00 -51.70   25
 17  ω     11.00  47.00   1.00    1.00    --   92.50 -87.00 -51.70   36
 18  ω     58.00 128.00   1.00    1.00    --   92.50 -88.00-124.26   70
 19  ω     14.00  61.00   1.00    1.00    --   92.50 -94.00   0.00   47
 20  ω     25.00 115.00   1.00    1.00    --   92.50 -38.00  15.27   90
 21  ω    132.00 158.00   1.00    1.00    --   92.50  45.00  90.00   26
 22  ω     44.00  81.00   1.00    1.00    --   92.50 -94.00  30.00   37
 23  ω     67.00 118.00   1.00    1.00    --   92.50 -45.00 120.00   51
 24  ω     57.00 108.00   1.00    1.00    --   92.50 -87.00 -19.15   51
 25  ω     54.00 105.00   1.00    1.00    --   92.50 -87.00  99.25   51
 26  ω     16.00 119.00   1.00    1.00    --   92.50 -30.00 120.00  103
 27  ω     15.00  41.00   1.00    1.00    --   92.50 -88.00-124.26   26
 28  ω     38.00  81.00   1.00    1.00    --   92.50 -94.00 -90.00   43
 29  ω     11.00 136.00   1.00    1.00    --   92.50 -15.00   0.00  125
 30  ω     10.00  44.00   1.00    1.00    --   92.50 -87.00  27.27   34
 31  ω     65.00 105.00   1.00    1.00    --   92.50 -87.00  69.93   40
 32  ω     36.00  62.00   1.00    1.00    --   92.50 -87.00 -79.49   26
 33  ω     64.00 128.00   1.00    1.00    --   92.50  61.00 -30.00   64
 34  ω     75.00 101.00   1.00    1.00    --   92.50  61.00 150.00   26
 35  ω    129.00 155.00   1.00    1.00    --   92.50  61.00 150.00   26
 36  ω     50.00  75.00   1.00    1.00    --   92.50 -61.00 120.00   25
 37  ω     97.00 122.00   1.00    1.00    --   92.50 -61.00 120.00   25
 38  ω     99.00 126.00   1.00    1.00    --   92.50 -88.00-170.82   27
 39  ω    105.00 139.00   1.00    1.00    --   92.50 -15.00 120.00   34
 40  ω     39.00  71.00   1.00    1.00    --   92.50 -94.00-150.00   32
 41  ω     41.00  76.00   1.00    1.00    --   92.50 -94.00  60.00   35
 42  ω     96.00 137.00   1.00    1.00    --   92.50 125.00 150.00   41
 43  ω     67.00  92.00   1.00    1.00    --   92.50 -61.00  90.00   25
 44  ω     65.00 125.00   1.00    1.00    --   92.50  30.00 -30.00   60
 45  ω     74.00 110.00   1.00    1.00    --   92.50 -88.00  33.38   36
 46  ω     46.00  71.00   1.00    1.00    --   92.50   1.00 -14.59   25
 47  ω     52.00  77.00   1.00    1.00    --   92.50-125.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1881019000
_diffrn_orient_matrix_UB_12      -0.0082218000
_diffrn_orient_matrix_UB_13      -0.0145876000
_diffrn_orient_matrix_UB_21      -0.0170100000
_diffrn_orient_matrix_UB_22      -0.0076061000
_diffrn_orient_matrix_UB_23      -0.0926439000
_diffrn_orient_matrix_UB_31      -0.0022308000
_diffrn_orient_matrix_UB_32      -0.1166812000
_diffrn_orient_matrix_UB_33      0.0018265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.944
_diffrn_reflns_theta_max         66.944
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55358
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00308(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+0.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5556
_reflns_number_total             6439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           mb101
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_database_code               7250481
_shelx_shelxl_version_number     2016/6
_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.
;
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B), C12(H12A,H12B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C24(H24), C7(H7), C8(H8), C10(H10), C32(H32), C23(H23),
 C14(H14), C27(H27), C20(H20), C13(H13), C19(H19), C3(H3), C11(H11), C2(H2)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C)
;
_olex2_date_sample_data_collection 2023-09-21
_olex2_submission_original_sample_id MB101
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.079
_oxdiff_exptl_absorpt_empirical_full_min 0.728
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.17417(3) 0.74359(2) 0.82394(2) 0.04907(12) Uani 1 1 d . . . . .
S1 S 0.79593(11) 0.08005(6) 1.09768(5) 0.0477(2) Uani 1 1 d . . . . .
S3 S -0.10740(10) 0.71197(6) 0.72476(5) 0.0479(2) Uani 1 1 d . . . . .
S2 S 0.14372(12) 0.60803(6) 0.92643(5) 0.0525(2) Uani 1 1 d . . . . .
S4 S -0.42065(12) 0.29839(7) 0.23108(6) 0.0537(2) Uani 1 1 d . . . . .
S5 S -0.42522(15) 0.18327(9) 0.65717(7) 0.0725(3) Uani 1 1 d . . . . .
N7 N -0.4693(3) 0.2879(2) 0.38415(16) 0.0427(6) Uani 1 1 d . . . . .
N8 N -0.3990(3) 0.14790(19) 0.33877(17) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.9755(3) 0.1461(2) 0.99257(17) 0.0446(6) Uani 1 1 d . . . . .
N6 N -0.0471(3) 0.78623(19) 0.58585(17) 0.0435(6) Uani 1 1 d . . . . .
N4 N -0.1619(3) 0.5148(2) 0.86331(17) 0.0460(6) Uani 1 1 d . . . . .
N5 N -0.1296(4) 0.89771(19) 0.65895(17) 0.0458(6) Uani 1 1 d . . . . .
N3 N 0.0179(3) 0.45984(19) 0.80476(17) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.7147(3) 0.1417(2) 0.94161(17) 0.0457(6) Uani 1 1 d . . . . .
C15 C -0.0025(4) 0.5267(2) 0.86372(19) 0.0397(7) Uani 1 1 d . . . . .
C4 C 0.8289(4) 0.1240(2) 1.00970(19) 0.0382(7) Uani 1 1 d . . . . .
C22 C -0.1253(4) 0.6153(2) 0.5160(2) 0.0394(7) Uani 1 1 d . . . . .
N9 N -0.1216(5) 0.2013(3) 0.6185(2) 0.0707(9) Uani 1 1 d . . . . .
C25 C -0.2696(4) 0.4488(2) 0.5080(2) 0.0437(7) Uani 1 1 d . . . . .
H25 H -0.282628 0.386666 0.530852 0.052 Uiso 1 1 calc R U . . .
C26 C -0.1473(4) 0.5221(2) 0.5483(2) 0.0430(7) Uani 1 1 d . . . . .
H26 H -0.079046 0.508205 0.597811 0.052 Uiso 1 1 calc R U . . .
C29 C -0.4267(4) 0.2442(2) 0.31909(19) 0.0387(7) Uani 1 1 d . . . . .
C17 C -0.0935(4) 0.7999(2) 0.65572(19) 0.0382(6) Uani 1 1 d . . . . .
C9 C 0.2637(4) 0.3632(2) 0.8201(2) 0.0456(7) Uani 1 1 d . . . . .
C33 C -0.3724(4) 0.4676(2) 0.4339(2) 0.0410(7) Uani 1 1 d . . . . .
C31 C -0.2473(6) 0.1927(2) 0.6337(2) 0.0540(9) Uani 1 1 d . . . . .
C24 C -0.3503(5) 0.5614(3) 0.4022(2) 0.0550(9) Uani 1 1 d . . . . .
H24 H -0.418571 0.575725 0.352806 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0120(4) 0.6925(2) 0.5591(2) 0.0482(8) Uani 1 1 d . . . . .
H21A H 0.077715 0.662676 0.606129 0.058 Uiso 1 1 calc R U . . .
H21B H 0.081980 0.709151 0.522734 0.058 Uiso 1 1 calc R U . . .
C28 C -0.5124(4) 0.3926(3) 0.3900(3) 0.0541(9) Uani 1 1 d . . . . .
H28A H -0.599942 0.393905 0.418069 0.065 Uiso 1 1 calc R U . . .
H28B H -0.554360 0.414486 0.335454 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4432(4) 0.2075(3) 0.8932(2) 0.0488(8) Uani 1 1 d . . . . .
C7 C 0.3324(5) 0.1903(3) 0.8187(2) 0.0555(9) Uani 1 1 d . . . . .
H7 H 0.317234 0.126029 0.792348 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2435(5) 0.2674(3) 0.7827(2) 0.0544(9) Uani 1 1 d . . . . .
H8 H 0.168918 0.254275 0.732562 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3730(5) 0.3802(3) 0.8956(3) 0.0563(9) Uani 1 1 d . . . . .
H10 H 0.387508 0.444181 0.922344 0.068 Uiso 1 1 calc R U . . .
C32 C -0.4720(5) 0.2179(3) 0.4419(2) 0.0554(9) Uani 1 1 d . . . . .
H32 H -0.499935 0.228904 0.491133 0.066 Uiso 1 1 calc R U . . .
C23 C -0.2288(5) 0.6342(3) 0.4427(2) 0.0530(8) Uani 1 1 d . . . . .
H23 H -0.216549 0.696640 0.420128 0.064 Uiso 1 1 calc R U . . .
C14 C -0.2417(5) 0.4415(3) 0.8051(3) 0.0578(9) Uani 1 1 d . . . . .
H14 H -0.352713 0.419643 0.793335 0.069 Uiso 1 1 calc R U . . .
C27 C -0.4274(5) 0.1314(3) 0.4145(2) 0.0596(10) Uani 1 1 d . . . . .
H27 H -0.417302 0.071085 0.441384 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0562(5) 0.8749(3) 0.5448(3) 0.0613(10) Uani 1 1 d . . . . .
H20 H -0.031192 0.884881 0.494954 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1313(5) 0.4072(3) 0.7685(2) 0.0566(9) Uani 1 1 d . . . . .
H13 H -0.151073 0.357288 0.726336 0.068 Uiso 1 1 calc R U . . .
C19 C -0.1079(6) 0.9436(3) 0.5904(2) 0.0622(10) Uani 1 1 d . . . . .
H19 H -0.125888 1.010497 0.578038 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1692(5) 0.4485(3) 0.7796(2) 0.0567(9) Uani 1 1 d . . . . .
H12A H 0.238469 0.511944 0.792497 0.068 Uiso 1 1 calc R U . . .
H12B H 0.143308 0.435390 0.721001 0.068 Uiso 1 1 calc R U . . .
C1 C 1.1322(5) 0.1386(3) 1.0499(3) 0.0617(10) Uani 1 1 d . . . . .
H1A H 1.142464 0.185124 1.096022 0.093 Uiso 1 1 calc R U . . .
H1B H 1.219405 0.155389 1.023823 0.093 Uiso 1 1 calc R U . . .
H1C H 1.138463 0.070460 1.067567 0.093 Uiso 1 1 calc R U . . .
C3 C 0.7916(5) 0.1744(3) 0.8828(2) 0.0603(10) Uani 1 1 d . . . . .
H3 H 0.740422 0.191177 0.830493 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4606(5) 0.3024(3) 0.9315(3) 0.0635(10) Uani 1 1 d . . . . .
H11 H 0.532625 0.314651 0.982489 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1819(6) 0.9460(3) 0.7261(2) 0.0632(10) Uani 1 1 d . . . . .
H18A H -0.243828 0.896447 0.749401 0.095 Uiso 1 1 calc R U . . .
H18B H -0.248939 0.999675 0.706273 0.095 Uiso 1 1 calc R U . . .
H18C H -0.087244 0.973724 0.766953 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5379(5) 0.1221(3) 0.9321(3) 0.0659(11) Uani 1 1 d . . . . .
H5A H 0.516341 0.112369 0.985114 0.079 Uiso 1 1 calc R U . . .
H5B H 0.499558 0.059641 0.898784 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9516(5) 0.1775(3) 0.9143(2) 0.0594(10) Uani 1 1 d . . . . .
H2 H 1.033247 0.197327 0.888209 0.071 Uiso 1 1 calc R U . . .
C30 C -0.3541(6) 0.0713(3) 0.2860(3) 0.0653(11) Uani 1 1 d . . . . .
H30A H -0.420705 0.073612 0.231628 0.098 Uiso 1 1 calc R U . . .
H30B H -0.371211 0.005084 0.305772 0.098 Uiso 1 1 calc R U . . .
H30C H -0.240659 0.084654 0.285814 0.098 Uiso 1 1 calc R U . . .
C16 C -0.2405(5) 0.5746(3) 0.9151(3) 0.0660(11) Uani 1 1 d . . . . .
H16A H -0.160527 0.599880 0.963560 0.099 Uiso 1 1 calc R U . . .
H16B H -0.325739 0.532295 0.929614 0.099 Uiso 1 1 calc R U . . .
H16C H -0.286917 0.630686 0.886079 0.099 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Ag01 S1 110.75(3) . 2_667 ?
S3 Ag01 S2 99.52(3) . . ?
S3 Ag01 S4 116.43(3) . 2_566 ?
S2 Ag01 S1 106.68(3) . 2_667 ?
S4 Ag01 S1 115.44(3) 2_566 2_667 ?
S4 Ag01 S2 106.14(3) 2_566 . ?
C4 S1 Ag01 96.81(10) . 2_667 ?
C17 S3 Ag01 101.33(11) . . ?
C15 S2 Ag01 98.54(10) . . ?
C29 S4 Ag01 113.71(11) . 2_566 ?
C29 N7 C28 125.0(3) . . ?
C29 N7 C32 109.8(3) . . ?
C32 N7 C28 125.1(3) . . ?
C29 N8 C27 110.0(3) . . ?
C29 N8 C30 124.8(3) . . ?
C27 N8 C30 125.1(3) . . ?
C4 N1 C1 124.0(3) . . ?
C4 N1 C2 109.5(3) . . ?
C2 N1 C1 126.5(3) . . ?
C17 N6 C21 124.9(3) . . ?
C17 N6 C20 110.0(3) . . ?
C20 N6 C21 125.0(3) . . ?
C15 N4 C14 110.1(3) . . ?
C15 N4 C16 124.9(3) . . ?
C14 N4 C16 124.9(3) . . ?
C17 N5 C19 109.7(3) . . ?
C17 N5 C18 124.4(3) . . ?
C19 N5 C18 125.9(3) . . ?
C15 N3 C13 109.1(3) . . ?
C15 N3 C12 126.3(3) . . ?
C13 N3 C12 124.6(3) . . ?
C4 N2 C3 109.5(3) . . ?
C4 N2 C5 124.1(3) . . ?
C3 N2 C5 126.3(3) . . ?
N4 C15 S2 126.6(3) . . ?
N4 C15 N3 106.0(3) . . ?
N3 C15 S2 127.4(3) . . ?
N1 C4 S1 126.7(3) . . ?
N1 C4 N2 105.8(3) . . ?
N2 C4 S1 127.4(2) . . ?
C26 C22 C21 120.4(3) . . ?
C23 C22 C26 118.2(3) . . ?
C23 C22 C21 121.3(3) . . ?
C26 C25 H25 119.8 . . ?
C33 C25 H25 119.8 . . ?
C33 C25 C26 120.5(3) . . ?
C22 C26 C25 121.1(3) . . ?
C22 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N7 C29 S4 126.7(2) . . ?
N8 C29 S4 127.9(2) . . ?
N8 C29 N7 105.3(3) . . ?
N6 C17 S3 127.1(2) . . ?
N6 C17 N5 105.9(3) . . ?
N5 C17 S3 127.0(2) . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C12 120.9(3) . . ?
C10 C9 C12 120.8(3) . . ?
C25 C33 C28 122.4(3) . . ?
C24 C33 C25 118.0(3) . . ?
C24 C33 C28 119.5(3) . . ?
N9 C31 S5 178.3(4) . . ?
C33 C24 H24 119.4 . . ?
C23 C24 C33 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
N6 C21 C22 112.8(3) . . ?
N6 C21 H21A 109.0 . . ?
N6 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N7 C28 C33 114.4(3) . . ?
N7 C28 H28A 108.6 . . ?
N7 C28 H28B 108.6 . . ?
C33 C28 H28A 108.6 . . ?
C33 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C7 C6 C5 120.1(3) . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 C5 121.5(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
N7 C32 H32 126.2 . . ?
C27 C32 N7 107.6(3) . . ?
C27 C32 H32 126.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N4 C14 H14 126.2 . . ?
C13 C14 N4 107.6(3) . . ?
C13 C14 H14 126.2 . . ?
N8 C27 H27 126.4 . . ?
C32 C27 N8 107.2(3) . . ?
C32 C27 H27 126.4 . . ?
N6 C20 H20 126.6 . . ?
C19 C20 N6 106.8(3) . . ?
C19 C20 H20 126.6 . . ?
N3 C13 H13 126.4 . . ?
C14 C13 N3 107.2(3) . . ?
C14 C13 H13 126.4 . . ?
N5 C19 H19 126.2 . . ?
C20 C19 N5 107.6(3) . . ?
C20 C19 H19 126.2 . . ?
N3 C12 C9 113.2(3) . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C9 C12 H12A 108.9 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
C6 C11 C10 121.2(4) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C5 C6 112.7(3) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 S1 2.6034(8) 2_667 ?
Ag01 S3 2.5536(9) . ?
Ag01 S2 2.5786(8) . ?
Ag01 S4 2.5627(9) 2_566 ?
S1 C4 1.694(3) . ?
S3 C17 1.694(3) . ?
S2 C15 1.700(3) . ?
S4 C29 1.687(3) . ?
S5 C31 1.639(5) . ?
N7 C29 1.362(4) . ?
N7 C28 1.462(4) . ?
N7 C32 1.372(5) . ?
N8 C29 1.349(4) . ?
N8 C27 1.383(5) . ?
N8 C30 1.457(4) . ?
N1 C4 1.350(4) . ?
N1 C1 1.453(5) . ?
N1 C2 1.377(5) . ?
N6 C17 1.344(4) . ?
N6 C21 1.465(4) . ?
N6 C20 1.381(5) . ?
N4 C15 1.340(4) . ?
N4 C14 1.369(5) . ?
N4 C16 1.463(5) . ?
N5 C17 1.351(4) . ?
N5 C19 1.373(5) . ?
N5 C18 1.459(4) . ?
N3 C15 1.360(4) . ?
N3 C13 1.382(5) . ?
N3 C12 1.456(5) . ?
N2 C4 1.355(4) . ?
N2 C3 1.378(5) . ?
N2 C5 1.462(5) . ?
C22 C26 1.382(5) . ?
C22 C21 1.507(4) . ?
C22 C23 1.380(5) . ?
N9 C31 1.148(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C25 C33 1.387(5) . ?
C26 H26 0.9300 . ?
C9 C8 1.373(5) . ?
C9 C10 1.385(5) . ?
C9 C12 1.517(5) . ?
C33 C24 1.384(5) . ?
C33 C28 1.508(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 C7 1.378(5) . ?
C6 C11 1.371(5) . ?
C6 C5 1.510(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C32 H32 0.9300 . ?
C32 C27 1.331(6) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.334(6) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.335(5) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.324(6) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 S1 C4 N1 84.6(3) 2_667 . . . ?
Ag01 S1 C4 N2 -97.2(3) 2_667 . . . ?
Ag01 S3 C17 N6 93.5(3) . . . . ?
Ag01 S3 C17 N5 -87.8(3) . . . . ?
Ag01 S2 C15 N4 -104.6(3) . . . . ?
Ag01 S2 C15 N3 76.3(3) . . . . ?
Ag01 S4 C29 N7 139.7(2) 2_566 . . . ?
Ag01 S4 C29 N8 -44.0(3) 2_566 . . . ?
N7 C32 C27 N8 -0.8(4) . . . . ?
N6 C20 C19 N5 0.2(5) . . . . ?
N4 C14 C13 N3 0.2(4) . . . . ?
N2 C3 C2 N1 0.5(4) . . . . ?
C15 N4 C14 C13 -0.2(4) . . . . ?
C15 N3 C13 C14 -0.2(4) . . . . ?
C15 N3 C12 C9 96.7(4) . . . . ?
C4 N1 C2 C3 -0.4(4) . . . . ?
C4 N2 C3 C2 -0.4(4) . . . . ?
C4 N2 C5 C6 136.2(3) . . . . ?
C25 C33 C24 C23 0.5(5) . . . . ?
C25 C33 C28 N7 -47.5(4) . . . . ?
C26 C22 C21 N6 -117.1(3) . . . . ?
C26 C22 C23 C24 -0.5(5) . . . . ?
C26 C25 C33 C24 -0.7(4) . . . . ?
C26 C25 C33 C28 -176.7(3) . . . . ?
C29 N7 C28 C33 -95.7(4) . . . . ?
C29 N7 C32 C27 1.6(4) . . . . ?
C29 N8 C27 C32 -0.3(4) . . . . ?
C17 N6 C21 C22 84.4(4) . . . . ?
C17 N6 C20 C19 0.4(5) . . . . ?
C17 N5 C19 C20 -0.8(5) . . . . ?
C9 C10 C11 C6 0.7(6) . . . . ?
C33 C25 C26 C22 0.3(5) . . . . ?
C33 C24 C23 C22 0.1(6) . . . . ?
C24 C33 C28 N7 136.5(3) . . . . ?
C21 N6 C17 S3 -4.5(5) . . . . ?
C21 N6 C17 N5 176.5(3) . . . . ?
C21 N6 C20 C19 -176.9(3) . . . . ?
C21 C22 C26 C25 -177.8(3) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
C28 N7 C29 S4 -2.3(4) . . . . ?
C28 N7 C29 N8 -179.3(3) . . . . ?
C28 N7 C32 C27 179.2(3) . . . . ?
C28 C33 C24 C23 176.7(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C6 C11 C10 -1.8(6) . . . . ?
C7 C6 C5 N2 116.6(4) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C12 N3 94.1(4) . . . . ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C10 C9 C12 N3 -86.1(4) . . . . ?
C32 N7 C29 S4 175.3(2) . . . . ?
C32 N7 C29 N8 -1.7(3) . . . . ?
C32 N7 C28 C33 87.1(4) . . . . ?
C23 C22 C26 C25 0.3(5) . . . . ?
C23 C22 C21 N6 64.9(4) . . . . ?
C14 N4 C15 S2 -179.2(2) . . . . ?
C14 N4 C15 N3 0.1(3) . . . . ?
C27 N8 C29 S4 -175.7(3) . . . . ?
C27 N8 C29 N7 1.2(4) . . . . ?
C20 N6 C17 S3 178.2(3) . . . . ?
C20 N6 C17 N5 -0.8(4) . . . . ?
C20 N6 C21 C22 -98.7(4) . . . . ?
C13 N3 C15 S2 179.3(2) . . . . ?
C13 N3 C15 N4 0.1(3) . . . . ?
C13 N3 C12 C9 -87.2(4) . . . . ?
C19 N5 C17 S3 -178.0(3) . . . . ?
C19 N5 C17 N6 1.0(4) . . . . ?
C12 N3 C15 S2 -4.1(5) . . . . ?
C12 N3 C15 N4 176.6(3) . . . . ?
C12 N3 C13 C14 -176.8(3) . . . . ?
C12 C9 C8 C7 178.5(3) . . . . ?
C12 C9 C10 C11 -178.9(4) . . . . ?
C1 N1 C4 S1 -2.3(5) . . . . ?
C1 N1 C4 N2 179.2(3) . . . . ?
C1 N1 C2 C3 -179.4(3) . . . . ?
C3 N2 C4 S1 -178.3(3) . . . . ?
C3 N2 C4 N1 0.2(3) . . . . ?
C3 N2 C5 C6 -48.2(5) . . . . ?
C11 C6 C7 C8 1.3(6) . . . . ?
C11 C6 C5 N2 -65.4(5) . . . . ?
C18 N5 C17 S3 2.6(5) . . . . ?
C18 N5 C17 N6 -178.4(3) . . . . ?
C18 N5 C19 C20 178.6(4) . . . . ?
C5 N2 C4 S1 -2.1(5) . . . . ?
C5 N2 C4 N1 176.5(3) . . . . ?
C5 N2 C3 C2 -176.6(4) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C5 C6 C11 C10 -179.8(4) . . . . ?
C2 N1 C4 S1 178.6(2) . . . . ?
C2 N1 C4 N2 0.1(3) . . . . ?
C30 N8 C29 S4 1.3(5) . . . . ?
C30 N8 C29 N7 178.3(3) . . . . ?
C30 N8 C27 C32 -177.3(4) . . . . ?
C16 N4 C15 S2 3.2(5) . . . . ?
C16 N4 C15 N3 -177.5(3) . . . . ?
C16 N4 C14 C13 177.4(3) . . . . ?
