#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:55:22 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303577 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135107.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_7135107
loop_
_publ_author_name
'Sawant, Diksha U.'
'Halat, Peter'
'McKay, Alasdair I.'
'Izgorodina, Ekaterina I.'
'Turner, David R.'
_publ_section_title
;
 Dependence of an anion template on amino acid binding in
 DMSO/H₂O by a chiral Ag/urea-based tweezer.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18846
_journal_page_last               18849
_journal_paper_doi               10.1039/d5cc05158d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C48 H52 Ag2 N12 O4 S4, 2(C2 F3 O2)'
_chemical_formula_sum            'C52 H52 Ag2 F6 N12 O8 S4'
_chemical_formula_weight         1431.03
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                115.9387(7)
_cell_angle_beta                 100.0849(6)
_cell_angle_gamma                95.7768(6)
_cell_formula_units_Z            1
_cell_length_a                   8.38282(6)
_cell_length_b                   13.97902(10)
_cell_length_c                   14.39240(8)
_cell_measurement_reflns_used    49251
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.5070
_cell_measurement_theta_min      3.5680
_cell_volume                     1462.99(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -30.00   0.50    0.05    --    6.00 157.00 -19.35   56
  2  ω    -21.00   7.00   0.50    0.05    --   10.00 102.00 -83.52   56
  3  ω      8.00  38.00   0.50    0.05    --   34.00  92.00  30.01   60
  4  ω     -2.00  23.00   0.50    0.05    --   26.00  95.00 173.15   50
  5  ω      8.00  34.00   0.50    0.05    --   34.00  93.00 148.18   52
  6  ω     16.00  41.00   0.50    0.05    --   42.00  91.00 117.18   50
  7  ω      9.00  35.00   0.50    0.05    --   34.00  91.00-108.88   52
  8  ω     32.00  58.00   0.50    0.05    --   50.44  77.00 -90.00   52
  9  ω     93.00 121.00   0.50    0.10    --  111.50  77.00-150.00   56
 10  ω    129.00 177.00   0.50    0.10    --  111.50  77.00-150.00   96
 11  ω    138.00 178.00   0.50    0.10    --  111.50  77.00 -30.00   80
 12  ω    141.00 167.00   0.50    0.10    --  111.50  77.00  30.00   52
 13  ω     92.00 139.00   0.50    0.10    --  111.50  77.00 150.00   94
 14  ω     95.00 177.00   0.50    0.10    --  111.50  77.00  60.00  164
 15  ω     94.00 134.00   0.50    0.10    --  111.50  77.00  30.00   80
 16  ω     93.00 132.00   0.50    0.10    --  111.50  77.00 -30.00   78
 17  ω     95.00 124.00   0.50    0.10    --  111.50  77.00-180.00   58
 18  ω     94.00 171.00   0.50    0.10    --  111.50  77.00-120.00  154
 19  ω     96.00 174.00   0.50    0.10    --  111.50  77.00 -90.00  156
 20  ω     93.00 137.00   0.50    0.10    --  111.50  77.00 -60.00   88
 21  ω    142.00 174.00   0.50    0.10    --  111.50  77.00   0.00   64
 22  ω     98.00 138.00   0.50    0.10    --  111.50  77.00   0.00   80
 23  ω     96.00 176.00   0.50    0.10    --  111.50  77.00  90.00  160
 24  ω    139.00 164.00   0.50    0.10    --  111.50  77.00 120.00   50
 25  ω     96.00 129.00   0.50    0.10    --  111.50  77.00 120.00   66
 26  ω     35.00  69.00   0.50    0.05    --   54.00  75.00 -15.63   68
 27  ω     36.00  62.00   0.50    0.05    --   54.00  73.00 -33.86   52
 28  ω     46.00  72.00   0.50    0.05    --   62.00  69.00 -44.75   52
 29  ω     35.00  65.00   0.50    0.05    --   54.00  76.00 -76.51   60
 30  ω     35.00  61.00   0.50    0.05    --   54.00  75.00-108.71   52
 31  ω    103.00 151.00   0.50    0.10    --  111.50  61.00-150.00   96
 32  ω    100.00 174.00   0.50    0.10    --  111.50  61.00 -60.00  148
 33  ω    100.00 154.00   0.50    0.10    --  111.50  61.00 -30.00  108
 34  ω     98.00 150.00   0.50    0.10    --  111.50  61.00   0.00  104
 35  ω    101.00 131.00   0.50    0.10    --  111.50  61.00  60.00   60
 36  ω    100.00 151.00   0.50    0.10    --  111.50  61.00  30.00  102
 37  ω    136.00 168.00   0.50    0.10    --  111.50  61.00  60.00   64
 38  ω     99.00 153.00   0.50    0.10    --  111.50  61.00  90.00  108
 39  ω     98.00 152.00   0.50    0.10    --  111.50  61.00 120.00  108
 40  ω    143.00 170.00   0.50    0.10    --  111.50  61.00 150.00   54
 41  ω     98.00 138.00   0.50    0.10    --  111.50  61.00 150.00   80
 42  ω     99.00 138.00   0.50    0.10    --  111.50  61.00 -90.00   78
 43  ω    101.00 159.00   0.50    0.10    --  111.50  61.00-120.00  116
 44  ω    102.00 168.00   0.50    0.10    --  111.50  61.00-180.00  132
 45  ω     71.00 101.00   0.50    0.05    --   50.44  19.00-120.00   60
 46  ω     52.00  93.00   0.50    0.05    --   50.44  19.00-180.00   82
 47  ω    108.00 170.00   0.50    0.10    --  111.50 125.00-120.00  124
 48  ω    109.00 134.00   0.50    0.10    --  111.50 135.00-142.00   50
 49  ω    112.00 140.00   0.50    0.10    --  111.50 134.00  38.00   56
 50  ω     42.00  71.00   0.50    0.10    --  111.50 -77.00 150.00   58
 51  ω     91.00 131.00   0.50    0.10    --  111.50 -77.00 150.00   80
 52  ω     40.00  66.00   0.50    0.10    --  111.50 -30.00   0.00   52
 53  ω     59.00 120.00   0.50    0.10    --  111.50 -61.00 -60.00  122
 54  ω     41.00  66.00   0.50    0.10    --  111.50 -30.00 -60.00   50
 55  ω     41.00  66.00   0.50    0.10    --  111.50 -45.00 -90.00   50
 56  ω     45.00  75.00   0.50    0.10    --  111.50 -45.00-180.00   60
 57  ω     40.00  65.00   0.50    0.10    --  111.50 -30.00-180.00   50
 58  ω     44.00 100.00   0.50    0.10    --  111.50 -94.00 -30.00  112
 59  ω     86.00 117.00   0.50    0.10    --  111.50-134.00 -28.00   62
 60  ω     43.00 105.00   0.50    0.10    --  111.50 -96.00 -86.46  124
 61  ω     42.00 102.00   0.50    0.10    --  111.50 -94.00-150.00  120
 62  ω     50.00 105.00   0.50    0.10    --  111.50 -96.00-177.84  110
 63  ω     39.00  99.00   0.50    0.05    --   50.44-134.00 -28.00  120
 64  ω     79.00 105.00   0.50    0.10    --  111.50 -94.00 120.00   52
 65  ω     45.00  96.00   0.50    0.10    --  111.50 -94.00 150.00  102
 66  ω     42.00  73.00   0.50    0.10    --  111.50 -94.00 120.00   62
 67  ω     73.00  99.00   0.50    0.10    --  111.50-135.00 151.00   52
 68  ω     65.00 104.00   0.50    0.10    --  111.50 -94.00  90.00   78
 69  ω     41.00 106.00   0.50    0.10    --  111.50 -94.00  60.00  130
 70  ω     41.00  66.00   0.50    0.10    --  111.50 -94.00  30.00   50
 71  ω     80.00 106.00   0.50    0.10    --  111.50 -94.00   0.00   52
 72  ω     78.00 105.00   0.50    0.10    --  111.50 -94.00 -60.00   54
 73  ω     81.00 106.00   0.50    0.10    --  111.50 -94.00  30.00   50
 74  ω     40.00 100.00   0.50    0.05    --   50.44-135.00 151.00  120
 75  ω    -97.00 -47.00   0.50    0.05    --  -50.44   0.00   0.00  100
 76  ω    -67.00  22.00   0.50    0.05    --  -38.00  99.00   9.58  178
 77  ω    -93.00 -18.00   0.50    0.05    --  -50.44 134.00  38.00  150
 78  ω    -92.00 -20.00   0.50    0.10    --  -90.00 134.00  38.00  144
 79  ω    -93.00 -18.00   0.50    0.05    --  -50.44 135.00-142.00  150
 80  ω    -93.00 -18.00   0.50    0.10    --  -90.00 135.00-142.00  150
 81  ω    -57.00 -31.00   0.50    0.05    --  -50.00 -77.00-129.87   52
 82  ω    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00-180.00   52
 83  ω    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00 -30.00   52
 84  ω    -56.00 -31.00   0.50    0.05    --  -50.44 -77.00   0.00   50
 85  ω    -57.00 -31.00   0.50    0.05    --  -50.00 -77.00  23.86   52
 86  ω    -64.00 -32.00   0.50    0.05    --  -50.44 -77.00  60.00   64
 87  ω   -113.00 -88.00   0.50    0.05    --  -50.44 -77.00   0.00   50
 88  ω   -116.00 -90.00   0.50    0.05    --  -50.44 -77.00 -30.00   52
 89  ω    -68.00 -42.00   0.50    0.05    --  -62.00 -77.00 -19.97   52
 90  ω   -102.00 -70.00   0.50    0.10    --  -90.00 -77.00 -30.00   64
 91  ω    -97.00 -71.00   0.50    0.10    --  -90.00 -77.00  30.00   52
 92  ω    -99.00 -71.00   0.50    0.10    --  -90.00 -77.00  90.00   56
 93  ω   -107.00 -71.00   0.50    0.10    --  -90.00 -77.00 120.00   72
 94  ω   -106.00 -71.00   0.50    0.10    --  -90.00 -77.00 150.00   70
 95  ω    -67.00 -42.00   0.50    0.05    --  -62.00 -77.00 148.34   50
 96  ω    -57.00 -31.00   0.50    0.05    --  -50.44 -77.00 150.00   52
 97  ω   -160.00-134.00   0.50    0.10    --  -90.00 -77.00 -60.00   52
 98  ω    -97.00 -71.00   0.50    0.10    --  -90.00 -76.00  -8.06   52
 99  ω    -89.00 -47.00   0.50    0.05    --  -66.00 -76.00 -36.88   84
100  ω    -97.00 -70.00   0.50    0.10    --  -90.00 -77.00 -90.00   54
101  ω    -99.00 -71.00   0.50    0.10    --  -90.00 -76.00-157.07   56
102  ω   -107.00 -71.00   0.50    0.10    --  -90.00 -76.00 -76.87   72
103  ω    -95.00 -70.00   0.50    0.10    --  -90.00 -77.00 -60.00   50
104  ω    -89.00 -55.00   0.50    0.05    --  -74.00 -75.00 -47.45   68
105  ω   -129.00-103.00   0.50    0.05    --  -58.00 -75.00 102.75   52
106  ω    -99.00 -73.00   0.50    0.10    --  -90.00 -75.00 163.90   52
107  ω    -98.00 -72.00   0.50    0.10    --  -90.00 -74.00 178.97   52
108  ω    -98.00 -72.00   0.50    0.10    --  -90.00 -73.00 125.77   52
109  ω    -73.00 -39.00   0.50    0.05    --  -58.00 -75.00 102.75   68
110  ω    -97.00 -72.00   0.50    0.10    --  -90.00 -73.00  40.23   50
111  ω    -94.00 -68.00   0.50    0.10    --  -86.00 -73.00   2.22   52
112  ω    -83.00 -57.00   0.50    0.05    --  -74.00 -72.00 147.88   52
113  ω    -99.00 -72.00   0.50    0.10    --  -90.00 -74.00 -48.15   54
114  ω   -131.00-105.00   0.50    0.10    --  -90.00 -74.00 -48.15   52
115  ω   -159.00-126.00   0.50    0.10    --  -90.00 -72.00-112.69   66
116  ω    -84.00 -57.00   0.50    0.05    --  -74.00 -73.00-178.98   54
117  ω    -83.00 -57.00   0.50    0.05    --  -74.00 -74.00-162.52   52
118  ω   -100.00 -72.00   0.50    0.10    --  -90.00 -72.00-133.16   56
119  ω    -98.00 -72.00   0.50    0.10    --  -90.00 -72.00-112.69   52
120  ω   -100.00 -74.00   0.50    0.10    --  -90.00 -71.00  48.90   52
121  ω   -105.00 -73.00   0.50    0.10    --  -90.00 -71.00  68.56   64
122  ω   -110.00 -74.00   0.50    0.10    --  -90.00 -71.00 100.54   72
123  ω   -160.00-116.00   0.50    0.10    --  -90.00 -71.00 100.54   88
124  ω   -161.00-130.00   0.50    0.10    --  -90.00 -71.00  48.90   62
125  ω   -148.00-122.00   0.50    0.10    --  -90.00 -70.00  -4.16   52
126  ω   -112.00 -73.00   0.50    0.10    --  -90.00 -70.00  -4.16   78
127  ω    -76.00 -50.00   0.50    0.05    --  -66.00 -70.00  -7.74   52
128  ω    -82.00 -56.00   0.50    0.05    --  -70.00 -67.00   7.39   52
129  ω    -75.00 -50.00   0.50    0.05    --  -66.00 -68.00  28.94   50
130  ω    -79.00 -54.00   0.50    0.05    --  -70.00 -67.00  23.12   50
131  ω    -95.00 -65.00   0.50    0.05    --  -78.00 -67.00  12.51   60
132  ω    -96.00 -67.00   0.50    0.10    --  -82.00 -67.00  -0.39   58
133  ω   -128.00-102.00   0.50    0.05    --  -66.00 -68.00  28.94   52
134  ω    -90.00 -56.00   0.50    0.05    --  -70.00 -66.00  51.43   68
135  ω    -81.00 -55.00   0.50    0.05    --  -70.00 -66.00  60.75   52
136  ω    -88.00 -62.00   0.50    0.05    --  -78.00 -70.00 134.71   52
137  ω    -81.00 -55.00   0.50    0.05    --  -70.00 -66.00  81.05   52
138  ω    -84.00 -59.00   0.50    0.05    --  -74.00 -66.00  77.29   50
139  ω   -102.00 -76.00   0.50    0.10    --  -90.00 -65.00  51.98   52
140  ω    -90.00 -64.00   0.50    0.05    --  -78.00 -64.00 108.88   52
141  ω    -91.00 -64.00   0.50    0.05    --  -78.00 -65.00-107.26   54
142  ω    -90.00 -64.00   0.50    0.05    --  -78.00 -65.00 -98.34   52
143  ω    -90.00 -64.00   0.50    0.05    --  -78.00 -65.00 -89.10   52
144  ω    -97.00 -68.00   0.50    0.10    --  -82.00 -64.00-122.48   58
145  ω    -81.00 -55.00   0.50    0.05    --  -70.00 -65.00-153.81   52
146  ω    -92.00 -66.00   0.50    0.05    --  -78.00 -63.00-160.51   52
147  ω   -103.00 -77.00   0.50    0.10    --  -90.00 -61.00 167.13   52
148  ω   -122.00 -67.00   0.50    0.05    --  -50.44-135.00 151.00  110
149  ω   -138.00-113.00   0.50    0.10    --  -90.00-135.00 151.00   50
150  ω   -138.00-113.00   0.50    0.10    --  -90.00-134.00 -28.00   50
151  ω   -120.00 -68.00   0.50    0.05    --  -50.44-134.00 -28.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315389000
_diffrn_orient_matrix_UB_12      -0.0572387000
_diffrn_orient_matrix_UB_13      -0.1223661000
_diffrn_orient_matrix_UB_21      -0.1874641000
_diffrn_orient_matrix_UB_22      -0.0083536000
_diffrn_orient_matrix_UB_23      -0.0099443000
_diffrn_orient_matrix_UB_31      0.0126192000
_diffrn_orient_matrix_UB_32      0.1109040000
_diffrn_orient_matrix_UB_33      0.0004189000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59320
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.563
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11967
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1191P)²+0.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                11871
_reflns_number_total             11967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05158d2.cif
_cod_data_source_block           c_at_8k_auto
_cod_depositor_comments          'Adding full bibliography for 7135107.cif.'
_cod_original_cell_volume        1462.990(19)
_cod_database_code               7135107
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20Ag1N1O1S1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.397
_shelx_estimated_absorpt_t_min   0.181
_diffrn_oxdiff_digest_hkl
;
011dbbc9a10481e9e075b4997c37cdf80dcfa3
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-H7 = N8-H8 = N1-H1 = N2-H2 = N6-H6 = N5-H5 = N11-H11 = N12-H12
 0.88 with sigma of 0.01
 F4A-C52 \\sim F6-C52 \\sim F4-C52 \\sim F5A-C52 \\sim F5-C52 \\sim F6A-C52
\\sim F2-C50 \\sim F1A-C50 ~
 F1-C50 \\sim F3A-C50 \\sim F2A-C50 \\sim F3-C50
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7(H7A), C17(H17), C31(H31), C41(H41)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5A), C6(H6A), C11(H11A), C12(H12A), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C)
;
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.499
loop_
_space_group_symop_operation_xyz
'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
Ag1 Ag 0.54499(4) 0.57975(3) 0.53572(3) 0.02572(14) Uani 1 1 d . . . . .
Ag2 Ag 0.24416(4) 0.49040(3) 0.59399(3) 0.02789(14) Uani 1 1 d . . . . .
S1 S 0.9491(2) 0.51388(16) 0.75246(14) 0.0321(4) Uani 1 1 d . . . . .
S2 S 0.2290(2) 0.73262(16) 0.35931(15) 0.0326(4) Uani 1 1 d . . . . .
S3 S 0.5111(2) 0.25241(15) 0.68090(14) 0.0344(4) Uani 1 1 d . . . . .
S4 S -0.13615(19) 0.63577(13) 0.44223(13) 0.0243(3) Uani 1 1 d . . . . .
F1 F 0.2729(16) 0.1748(14) 0.1327(11) 0.059(4) Uani 0.72(3) 1 d D . P A 1
F1A F 0.233(3) 0.161(4) 0.147(3) 0.054(10) Uani 0.28(3) 1 d D . P A 2
F2 F 0.3181(15) 0.1141(7) 0.2455(8) 0.070(4) Uani 0.72(3) 1 d D . P A 1
F2A F 0.422(6) 0.116(3) 0.230(4) 0.15(2) Uani 0.28(3) 1 d D U P A 2
F3 F 0.5206(11) 0.1740(10) 0.2036(11) 0.084(5) Uani 0.72(3) 1 d D . P A 1
F3A F 0.486(4) 0.224(3) 0.168(3) 0.132(18) Uani 0.28(3) 1 d D U P A 2
F4 F 0.341(3) 0.861(2) 0.9705(14) 0.089(8) Uani 0.59(4) 1 d D . P B 1
F4A F 0.525(3) 0.7883(16) 1.0074(13) 0.035(5) Uani 0.41(4) 1 d D . P B 2
F5 F 0.566(4) 0.9284(11) 0.9542(12) 0.091(8) Uani 0.59(4) 1 d D U P B 1
F5A F 0.409(4) 0.909(2) 0.9850(19) 0.082(9) Uani 0.41(4) 1 d D U P B 2
F6 F 0.565(2) 0.815(2) 1.0174(18) 0.069(6) Uani 0.59(4) 1 d D . P B 1
F6A F 0.652(3) 0.893(3) 0.9604(14) 0.076(9) Uani 0.41(4) 1 d D U P B 2
O1 O 0.9729(7) 0.3216(5) 0.5918(5) 0.0380(12) Uani 1 1 d . . . . .
O2 O 0.2500(7) 0.9210(5) 0.5376(5) 0.0401(12) Uani 1 1 d . . . . .
O3 O 0.6207(7) 0.3895(4) 0.8882(4) 0.0345(11) Uani 1 1 d . . . . .
O4 O -0.1850(6) 0.4782(4) 0.2416(4) 0.0321(11) Uani 1 1 d . . . . .
O5 O 0.2471(7) 0.3281(5) 0.3244(4) 0.0361(11) Uani 1 1 d . . . . .
O6 O 0.5234(7) 0.3605(6) 0.3706(5) 0.0460(14) Uani 1 1 d . . . . .
O7 O 0.4442(7) 0.7805(5) 0.7616(4) 0.0364(11) Uani 1 1 d . . . . .
O8 O 0.3855(8) 0.6540(5) 0.8123(6) 0.0463(14) Uani 1 1 d . . . . .
N1 N 0.8124(8) 0.2390(5) 0.4209(5) 0.0320(12) Uani 1 1 d D . . . .
H1 H 0.742(10) 0.249(9) 0.375(6) 0.038 Uiso 1 1 d D U . . .
N2 N 0.7617(7) 0.3954(5) 0.5469(5) 0.0270(12) Uani 1 1 d D . . . .
H2 H 0.683(9) 0.383(9) 0.492(5) 0.032 Uiso 1 1 d D U . . .
N3 N 0.7134(7) 0.5665(5) 0.6568(5) 0.0246(11) Uani 1 1 d . . . . .
N4 N 0.4038(6) 0.6308(5) 0.4346(5) 0.0250(11) Uani 1 1 d . . . . .
N5 N 0.3698(8) 0.7937(5) 0.5679(5) 0.0280(12) Uani 1 1 d D . . . .
H5 H 0.411(11) 0.773(8) 0.615(6) 0.034 Uiso 1 1 d D U . . .
N6 N 0.3534(7) 0.9522(5) 0.7085(5) 0.0311(12) Uani 1 1 d D . . . .
H6 H 0.383(12) 0.920(7) 0.748(7) 0.037 Uiso 1 1 d D U . . .
N7 N 0.6149(8) 0.5698(5) 0.9709(4) 0.0291(12) Uani 1 1 d D . . . .
H7 H 0.580(11) 0.623(5) 0.962(8) 0.035 Uiso 1 1 d D U . . .
N8 N 0.5003(7) 0.4674(5) 0.7913(4) 0.0245(11) Uani 1 1 d D . . . .
H8 H 0.460(11) 0.524(5) 0.795(8) 0.029 Uiso 1 1 d D U . . .
N9 N 0.3713(7) 0.3702(5) 0.6094(4) 0.0264(11) Uani 1 1 d . . . . .
N10 N 0.0861(7) 0.5802(5) 0.5461(4) 0.0233(11) Uani 1 1 d . . . . .
N11 N 0.0071(7) 0.4593(5) 0.3627(4) 0.0235(11) Uani 1 1 d D . . . .
H11 H 0.089(8) 0.425(7) 0.361(7) 0.028 Uiso 1 1 d D U . . .
N12 N -0.0366(7) 0.3432(5) 0.1846(4) 0.0268(11) Uani 1 1 d D . . . .
H12 H 0.044(8) 0.317(7) 0.207(7) 0.032 Uiso 1 1 d D U . . .
C1 C 0.8180(8) 0.0525(6) 0.3968(6) 0.0266(13) Uani 1 1 d . . . . .
C2 C 0.6470(10) 0.0207(7) 0.3738(8) 0.0403(18) Uani 1 1 d . . . . .
H2A H 0.577092 0.060275 0.351863 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5780(10) -0.0685(7) 0.3828(9) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.461230 -0.089083 0.367925 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6787(10) -0.1272(6) 0.4135(7) 0.0352(15) Uani 1 1 d . . . . .
H4 H 0.631414 -0.187771 0.420337 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8487(10) -0.0977(7) 0.4341(7) 0.0373(16) Uani 1 1 d . . . . .
H5A H 0.918462 -0.138834 0.453493 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9171(8) -0.0074(6) 0.4262(6) 0.0319(14) Uani 1 1 d . . . . .
H6A H 1.033840 0.013312 0.441425 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8944(9) 0.1466(6) 0.3825(7) 0.0327(14) Uani 1 1 d . . . . .
H7A H 1.012356 0.171446 0.424286 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8926(15) 0.1104(8) 0.2664(9) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.946409 0.047852 0.240204 0.076 Uiso 1 1 calc R U . . .
H8B H 0.952241 0.170070 0.259552 0.076 Uiso 1 1 calc R U . . .
H8C H 0.778013 0.089860 0.224324 0.076 Uiso 1 1 calc R U . . .
C9 C 0.8579(8) 0.3167(6) 0.5246(6) 0.0269(13) Uani 1 1 d . . . . .
C10 C 0.7960(8) 0.4885(6) 0.6422(6) 0.0233(14) Uani 1 1 d . . . . .
C11 C 0.8985(9) 0.6397(7) 0.8205(6) 0.0337(15) Uani 1 1 d . . . . .
H11A H 0.951743 0.691629 0.891854 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7736(9) 0.6529(6) 0.7579(6) 0.0294(14) Uani 1 1 d . . . . .
H12A H 0.729554 0.717162 0.781291 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3613(10) 0.5684(7) 0.3251(6) 0.0345(16) Uani 1 1 d . . . . .
H13 H 0.395385 0.501519 0.289967 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2673(10) 0.6106(7) 0.2723(6) 0.0364(16) Uani 1 1 d . . . . .
H14 H 0.227558 0.577255 0.197038 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3427(8) 0.7195(6) 0.4635(6) 0.0235(13) Uani 1 1 d . . . . .
C16 C 0.3164(8) 0.8928(6) 0.6014(6) 0.0279(13) Uani 1 1 d . . . . .
C17 C 0.2826(9) 1.0485(6) 0.7592(7) 0.0334(15) Uani 1 1 d . . . . .
H17 H 0.272567 1.085307 0.713074 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4012(10) 1.1263(7) 0.8667(8) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.425728 1.087676 0.908564 0.070 Uiso 1 1 calc R U . . .
H18B H 0.349814 1.187077 0.905399 0.070 Uiso 1 1 calc R U . . .
H18C H 0.503936 1.154060 0.855124 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1106(9) 1.0151(5) 0.7699(6) 0.0314(15) Uani 1 1 d . . . . .
C20 C -0.0271(10) 1.0243(6) 0.7083(7) 0.0342(16) Uani 1 1 d . . . . .
H20 H -0.013968 1.055017 0.662224 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1853(9) 0.9886(7) 0.7133(7) 0.0383(17) Uani 1 1 d . . . . .
H21 H -0.279295 0.994848 0.670252 0.046 Uiso 1 1 calc R U . . .
C22 C -0.2064(10) 0.9447(7) 0.7799(7) 0.0415(19) Uani 1 1 d . . . . .
H22 H -0.314484 0.920662 0.783054 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0683(11) 0.9354(7) 0.8431(7) 0.0397(18) Uani 1 1 d . . . . .
H23 H -0.081863 0.905086 0.889509 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0894(9) 0.9709(6) 0.8377(6) 0.0358(15) Uani 1 1 d . . . . .
H24 H 0.183583 0.964844 0.880750 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8910(9) 0.6561(6) 1.0909(5) 0.0280(13) Uani 1 1 d . . . . .
C26 C 0.9356(11) 0.7677(7) 1.1532(8) 0.0430(19) Uani 1 1 d . . . . .
H26 H 0.860182 0.807225 1.188649 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0924(12) 0.8218(8) 1.1635(10) 0.055(2) Uani 1 1 d . . . . .
H27 H 1.123400 0.898273 1.206379 0.066 Uiso 1 1 calc R U . . .
C28 C 1.2026(11) 0.7650(9) 1.1118(8) 0.049(2) Uani 1 1 d . . . . .
H28 H 1.309236 0.802201 1.119509 0.058 Uiso 1 1 calc R U . . .
C29 C 1.1571(10) 0.6546(8) 1.0493(7) 0.0400(18) Uani 1 1 d . . . . .
H29 H 1.232040 0.615655 1.012635 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0029(9) 0.5994(6) 1.0391(6) 0.0320(14) Uani 1 1 d . . . . .
H30 H 0.973458 0.522810 0.996647 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7193(9) 0.5929(6) 1.0754(5) 0.0302(14) Uani 1 1 d . . . . .
H31 H 0.733900 0.521602 1.072641 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6329(11) 0.6474(8) 1.1626(6) 0.0406(18) Uani 1 1 d . . . . .
H32A H 0.619241 0.718494 1.168583 0.061 Uiso 1 1 calc R U . . .
H32B H 0.699154 0.656781 1.230324 0.061 Uiso 1 1 calc R U . . .
H32C H 0.524030 0.602236 1.145418 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5838(8) 0.4703(6) 0.8857(5) 0.0245(13) Uani 1 1 d . . . . .
C34 C 0.4573(8) 0.3740(6) 0.6973(6) 0.0246(14) Uani 1 1 d . . . . .
C35 C 0.4100(11) 0.1943(7) 0.5478(6) 0.0378(16) Uani 1 1 d . . . . .
H35 H 0.402589 0.120725 0.497894 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3433(9) 0.2663(6) 0.5239(6) 0.0320(15) Uani 1 1 d . . . . .
H36 H 0.281871 0.248071 0.454369 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0549(10) 0.6777(6) 0.6187(6) 0.0282(16) Uani 1 1 d . . . . .
H37 H 0.109631 0.712322 0.692241 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0572(8) 0.7189(5) 0.5775(5) 0.0266(13) Uani 1 1 d . . . . .
H38 H -0.089553 0.785287 0.617359 0.032 Uiso 1 1 calc R U . . .
C39 C -0.0045(7) 0.5503(5) 0.4495(5) 0.0191(11) Uani 1 1 d . . . . .
C40 C -0.0811(8) 0.4301(5) 0.2591(5) 0.0235(12) Uani 1 1 d . . . . .
C41 C -0.1181(8) 0.2927(6) 0.0714(5) 0.0262(12) Uani 1 1 d . . . . .
H41 H -0.218426 0.324209 0.063359 0.031 Uiso 1 1 calc R U . . .
C42 C -0.1757(9) 0.1712(6) 0.0331(5) 0.0337(15) Uani 1 1 d . . . . .
H42A H -0.079560 0.138771 0.042099 0.051 Uiso 1 1 calc R U . . .
H42B H -0.234601 0.135969 -0.042287 0.051 Uiso 1 1 calc R U . . .
H42C H -0.249950 0.161095 0.075116 0.051 Uiso 1 1 calc R U . . .
C43 C -0.0104(9) 0.3129(5) 0.0052(5) 0.0252(12) Uani 1 1 d . . . . .
C44 C 0.1573(9) 0.3568(6) 0.0447(6) 0.0320(14) Uani 1 1 d . . . . .
H44 H 0.208959 0.375220 0.116152 0.038 Uiso 1 1 calc R U . . .
C45 C 0.2518(11) 0.3745(7) -0.0199(8) 0.0418(18) Uani 1 1 d . . . . .
H45 H 0.366886 0.404491 0.007557 0.050 Uiso 1 1 calc R U . . .
C46 C 0.1764(12) 0.3480(7) -0.1233(8) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.239895 0.360204 -0.167058 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0083(11) 0.3035(6) -0.1644(6) 0.0378(16) Uani 1 1 d . . . . .
H47 H -0.043103 0.286209 -0.235664 0.045 Uiso 1 1 calc R U . . .
C48 C -0.0838(9) 0.2846(6) -0.1010(5) 0.0287(13) Uani 1 1 d . . . . .
H48 H -0.197978 0.252209 -0.129701 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3830(9) 0.3079(7) 0.3146(6) 0.0330(16) Uani 1 1 d . . . . .
C50 C 0.3769(11) 0.1971(9) 0.2192(8) 0.064(3) Uani 1 1 d D . . . .
C51 C 0.4338(10) 0.7465(6) 0.8270(7) 0.0341(16) Uani 1 1 d . . . . .
C52 C 0.4922(13) 0.8358(7) 0.9433(7) 0.054(2) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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
N3 Ag1 Ag2 91.34(15) . . ?
N4 Ag1 Ag2 95.41(15) . . ?
N4 Ag1 N3 166.9(2) . . ?
N9 Ag2 Ag1 89.86(15) . . ?
N10 Ag2 Ag1 93.45(15) . . ?
N10 Ag2 N9 167.2(2) . . ?
C10 S1 C11 89.0(4) . . ?
C14 S2 C15 89.0(4) . . ?
C35 S3 C34 89.0(4) . . ?
C39 S4 C38 88.6(3) . . ?
C7 N1 H1 119(7) . . ?
C9 N1 H1 119(7) . . ?
C9 N1 C7 121.1(6) . . ?
C9 N2 H2 113(7) . . ?
C10 N2 H2 123(7) . . ?
C10 N2 C9 123.5(6) . . ?
C10 N3 Ag1 125.9(5) . . ?
C10 N3 C12 111.2(6) . . ?
C12 N3 Ag1 121.7(5) . . ?
C13 N4 Ag1 121.6(5) . . ?
C15 N4 Ag1 127.2(5) . . ?
C15 N4 C13 111.2(6) . . ?
C15 N5 H5 116(7) . . ?
C15 N5 C16 123.2(6) . . ?
C16 N5 H5 120(7) . . ?
C16 N6 H6 119(7) . . ?
C16 N6 C17 120.8(6) . . ?
C17 N6 H6 115(7) . . ?
C31 N7 H7 120(7) . . ?
C33 N7 H7 119(6) . . ?
C33 N7 C31 121.5(6) . . ?
C33 N8 H8 119(7) . . ?
C34 N8 H8 119(7) . . ?
C34 N8 C33 121.7(6) . . ?
C34 N9 Ag2 127.9(5) . . ?
C34 N9 C36 110.9(7) . . ?
C36 N9 Ag2 120.3(5) . . ?
C37 N10 Ag2 122.5(5) . . ?
C39 N10 Ag2 127.1(4) . . ?
C39 N10 C37 110.2(6) . . ?
C39 N11 H11 124(6) . . ?
C39 N11 C40 122.6(6) . . ?
C40 N11 H11 111(6) . . ?
C40 N12 H12 117(6) . . ?
C40 N12 C41 122.7(6) . . ?
C41 N12 H12 120(6) . . ?
C2 C1 C7 120.9(7) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 C7 120.2(6) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 121.0(7) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C1 113.0(6) . . ?
N1 C7 H7A 107.9 . . ?
N1 C7 C8 109.3(7) . . ?
C1 C7 H7A 107.9 . . ?
C1 C7 C8 110.5(7) . . ?
C8 C7 H7A 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N1 125.4(7) . . ?
O1 C9 N2 121.8(7) . . ?
N1 C9 N2 112.8(6) . . ?
N2 C10 S1 123.9(6) . . ?
N3 C10 S1 114.2(5) . . ?
N3 C10 N2 121.9(6) . . ?
S1 C11 H11A 124.9 . . ?
C12 C11 S1 110.2(6) . . ?
C12 C11 H11A 124.9 . . ?
N3 C12 H12A 122.3 . . ?
C11 C12 N3 115.4(7) . . ?
C11 C12 H12A 122.3 . . ?
N4 C13 H13 122.8 . . ?
C14 C13 N4 114.3(8) . . ?
C14 C13 H13 122.8 . . ?
S2 C14 H14 124.5 . . ?
C13 C14 S2 111.1(6) . . ?
C13 C14 H14 124.5 . . ?
N4 C15 S2 114.4(5) . . ?
N4 C15 N5 121.6(6) . . ?
N5 C15 S2 124.0(6) . . ?
O2 C16 N5 121.6(7) . . ?
O2 C16 N6 125.6(7) . . ?
N6 C16 N5 112.8(6) . . ?
N6 C17 H17 108.6 . . ?
N6 C17 C18 108.4(6) . . ?
N6 C17 C19 110.0(6) . . ?
C18 C17 H17 108.6 . . ?
C19 C17 H17 108.6 . . ?
C19 C17 C18 112.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 119.9(8) . . ?
C20 C19 C24 119.1(7) . . ?
C24 C19 C17 120.9(7) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(9) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.7(8) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 119.5(7) . . ?
C26 C25 C31 121.7(7) . . ?
C30 C25 C31 118.8(7) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(9) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(8) . . ?
C29 C30 H30 119.9 . . ?
N7 C31 C25 108.7(6) . . ?
N7 C31 H31 107.5 . . ?
N7 C31 C32 110.3(6) . . ?
C25 C31 H31 107.5 . . ?
C32 C31 C25 115.1(6) . . ?
C32 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 N7 125.1(6) . . ?
O3 C33 N8 121.7(6) . . ?
N7 C33 N8 113.2(6) . . ?
N8 C34 S3 124.2(6) . . ?
N9 C34 S3 114.2(5) . . ?
N9 C34 N8 121.6(7) . . ?
S3 C35 H35 124.4 . . ?
C36 C35 S3 111.2(6) . . ?
C36 C35 H35 124.4 . . ?
N9 C36 H36 122.7 . . ?
C35 C36 N9 114.6(7) . . ?
C35 C36 H36 122.7 . . ?
N10 C37 H37 122.4 . . ?
C38 C37 N10 115.2(7) . . ?
C38 C37 H37 122.4 . . ?
S4 C38 H38 124.4 . . ?
C37 C38 S4 111.2(5) . . ?
C37 C38 H38 124.4 . . ?
N10 C39 S4 114.7(5) . . ?
N10 C39 N11 122.0(6) . . ?
N11 C39 S4 123.2(5) . . ?
O4 C40 N11 121.8(6) . . ?
O4 C40 N12 126.0(6) . . ?
N12 C40 N11 112.2(6) . . ?
N12 C41 H41 107.9 . . ?
N12 C41 C42 108.0(6) . . ?
N12 C41 C43 113.3(6) . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C43 C41 C42 111.7(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 122.9(6) . . ?
C44 C43 C48 118.8(7) . . ?
C48 C43 C41 118.3(6) . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(7) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(7) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.7(7) . . ?
C47 C48 H48 119.7 . . ?
O5 C49 O6 130.3(8) . . ?
O5 C49 C50 113.7(7) . . ?
O6 C49 C50 115.9(7) . . ?
F1 C50 F2 103.4(10) . . ?
F1 C50 F3 112.5(10) . . ?
F1 C50 C49 115.5(11) . . ?
F1A C50 F3A 102.9(14) . . ?
F1A C50 C49 112.0(19) . . ?
F2 C50 C49 107.4(8) . . ?
F2A C50 F1A 108.7(17) . . ?
F2A C50 F3A 105.3(15) . . ?
F2A C50 C49 123(2) . . ?
F3 C50 F2 100.3(9) . . ?
F3 C50 C49 115.6(9) . . ?
F3A C50 C49 102.4(16) . . ?
O7 C51 C52 113.3(7) . . ?
O8 C51 O7 129.8(8) . . ?
O8 C51 C52 116.9(8) . . ?
F4 C52 C51 102.7(11) . . ?
F4A C52 F6A 100.3(11) . . ?
F4A C52 C51 108.7(11) . . ?
F5 C52 F4 101.9(9) . . ?
F5 C52 C51 113.9(9) . . ?
F5A C52 F4A 108.3(11) . . ?
F5A C52 F6A 105.5(11) . . ?
F5A C52 C51 122.4(14) . . ?
F6 C52 F4 103.8(10) . . ?
F6 C52 F5 111.1(11) . . ?
F6 C52 C51 120.6(14) . . ?
F6A C52 C51 109.5(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.1058(5) . ?
Ag1 N3 2.130(6) . ?
Ag1 N4 2.122(5) . ?
Ag2 N9 2.147(6) . ?
Ag2 N10 2.140(6) . ?
S1 C10 1.731(7) . ?
S1 C11 1.738(9) . ?
S2 C14 1.722(9) . ?
S2 C15 1.723(7) . ?
S3 C34 1.729(8) . ?
S3 C35 1.726(8) . ?
S4 C38 1.731(7) . ?
S4 C39 1.729(7) . ?
F1 C50 1.278(13) . ?
F1A C50 1.332(17) . ?
F2 C50 1.438(14) . ?
F2A C50 1.295(19) . ?
F3 C50 1.310(11) . ?
F3A C50 1.388(18) . ?
F4 C52 1.426(14) . ?
F4A C52 1.361(13) . ?
F5 C52 1.308(13) . ?
F5A C52 1.282(15) . ?
F6 C52 1.298(14) . ?
F6A C52 1.411(14) . ?
O1 C9 1.212(9) . ?
O2 C16 1.221(9) . ?
O3 C33 1.215(9) . ?
O4 C40 1.210(8) . ?
O5 C49 1.218(10) . ?
O6 C49 1.245(10) . ?
O7 C51 1.238(10) . ?
O8 C51 1.228(10) . ?
N1 H1 0.882(15) . ?
N1 C7 1.461(9) . ?
N1 C9 1.361(10) . ?
N2 H2 0.879(15) . ?
N2 C9 1.387(9) . ?
N2 C10 1.372(10) . ?
N3 C10 1.309(10) . ?
N3 C12 1.383(9) . ?
N4 C13 1.382(9) . ?
N4 C15 1.313(10) . ?
N5 H5 0.877(15) . ?
N5 C15 1.361(10) . ?
N5 C16 1.403(9) . ?
N6 H6 0.879(15) . ?
N6 C16 1.350(10) . ?
N6 C17 1.467(9) . ?
N7 H7 0.878(15) . ?
N7 C31 1.480(8) . ?
N7 C33 1.354(9) . ?
N8 H8 0.877(15) . ?
N8 C33 1.396(8) . ?
N8 C34 1.362(9) . ?
N9 C34 1.318(9) . ?
N9 C36 1.395(9) . ?
N10 C37 1.392(9) . ?
N10 C39 1.320(8) . ?
N11 H11 0.880(15) . ?
N11 C39 1.366(8) . ?
N11 C40 1.399(8) . ?
N12 H12 0.880(15) . ?
N12 C40 1.362(8) . ?
N12 C41 1.458(8) . ?
C1 C2 1.393(10) . ?
C1 C6 1.378(11) . ?
C1 C7 1.515(10) . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(11) . ?
C5 H5A 0.9500 . ?
C5 C6 1.391(11) . ?
C6 H6A 0.9500 . ?
C7 H7A 1.0000 . ?
C7 C8 1.516(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9500 . ?
C11 C12 1.341(11) . ?
C12 H12A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.349(12) . ?
C14 H14 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.529(12) . ?
C17 C19 1.525(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.380(11) . ?
C19 C24 1.389(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(11) . ?
C25 C30 1.393(10) . ?
C25 C31 1.537(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(12) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.507(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.338(13) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.334(12) . ?
C38 H38 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.532(10) . ?
C41 C43 1.512(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(10) . ?
C43 C48 1.402(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.404(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.544(12) . ?
C51 C52 1.537(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O6 0.882(15) 2.53(7) 3.250(9) 140(9) . yes
N2 H2 O6 0.879(15) 1.882(18) 2.759(8) 176(10) . yes
N5 H5 O7 0.877(15) 2.04(5) 2.839(8) 152(9) . yes
N6 H6 O7 0.879(15) 2.15(5) 2.948(8) 150(9) . yes
N7 H7 O8 0.878(15) 2.68(6) 3.400(9) 139(8) . yes
N8 H8 O8 0.877(15) 1.906(19) 2.782(9) 176(9) . yes
N11 H11 O5 0.880(15) 1.96(3) 2.822(8) 167(9) . yes
N12 H12 O5 0.880(15) 2.11(5) 2.924(8) 152(9) . yes
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
Ag1 N3 C10 S1 169.0(3) . . . . ?
Ag1 N3 C10 N2 -11.0(10) . . . . ?
Ag1 N3 C12 C11 -169.4(5) . . . . ?
Ag1 N4 C13 C14 178.1(5) . . . . ?
Ag1 N4 C15 S2 -178.2(3) . . . . ?
Ag1 N4 C15 N5 2.1(9) . . . . ?
Ag2 N9 C34 S3 169.3(3) . . . . ?
Ag2 N9 C34 N8 -11.7(9) . . . . ?
Ag2 N9 C36 C35 -170.5(6) . . . . ?
Ag2 N10 C37 C38 -174.4(5) . . . . ?
Ag2 N10 C39 S4 172.8(3) . . . . ?
Ag2 N10 C39 N11 -7.7(9) . . . . ?
S1 C11 C12 N3 0.5(9) . . . . ?
S3 C35 C36 N9 0.8(9) . . . . ?
O5 C49 C50 F1 43.5(14) . . . . ?
O5 C49 C50 F1A 21(2) . . . . ?
O5 C49 C50 F2 -71.2(10) . . . . ?
O5 C49 C50 F2A -112(3) . . . . ?
O5 C49 C50 F3 177.7(10) . . . . ?
O5 C49 C50 F3A 130(2) . . . . ?
O6 C49 C50 F1 -138.6(11) . . . . ?
O6 C49 C50 F1A -161.4(18) . . . . ?
O6 C49 C50 F2 106.7(9) . . . . ?
O6 C49 C50 F2A 66(3) . . . . ?
O6 C49 C50 F3 -4.4(14) . . . . ?
O6 C49 C50 F3A -52(2) . . . . ?
O7 C51 C52 F4 99.2(13) . . . . ?
O7 C51 C52 F4A -161.3(14) . . . . ?
O7 C51 C52 F5 -10.0(19) . . . . ?
O7 C51 C52 F5A 71(2) . . . . ?
O7 C51 C52 F6 -146.1(13) . . . . ?
O7 C51 C52 F6A -52.7(19) . . . . ?
O8 C51 C52 F4 -81.1(14) . . . . ?
O8 C51 C52 F4A 18.4(17) . . . . ?
O8 C51 C52 F5 169.6(18) . . . . ?
O8 C51 C52 F5A -109(2) . . . . ?
O8 C51 C52 F6 33.6(16) . . . . ?
O8 C51 C52 F6A 127.0(19) . . . . ?
N4 C13 C14 S2 0.4(9) . . . . ?
N6 C17 C19 C20 -110.1(8) . . . . ?
N6 C17 C19 C24 67.1(9) . . . . ?
N10 C37 C38 S4 1.0(8) . . . . ?
N12 C41 C43 C44 11.4(9) . . . . ?
N12 C41 C43 C48 -169.2(6) . . . . ?
C1 C2 C3 C4 -0.8(15) . . . . ?
C2 C1 C6 C5 -0.5(12) . . . . ?
C2 C1 C7 N1 42.6(11) . . . . ?
C2 C1 C7 C8 -80.3(10) . . . . ?
C2 C3 C4 C5 -0.7(15) . . . . ?
C3 C4 C5 C6 1.5(13) . . . . ?
C4 C5 C6 C1 -0.9(12) . . . . ?
C6 C1 C2 C3 1.4(14) . . . . ?
C6 C1 C7 N1 -141.6(7) . . . . ?
C6 C1 C7 C8 95.5(9) . . . . ?
C7 N1 C9 O1 4.9(11) . . . . ?
C7 N1 C9 N2 -177.5(6) . . . . ?
C7 C1 C2 C3 177.3(9) . . . . ?
C7 C1 C6 C5 -176.5(7) . . . . ?
C9 N1 C7 C1 87.0(8) . . . . ?
C9 N1 C7 C8 -149.5(7) . . . . ?
C9 N2 C10 S1 -7.5(10) . . . . ?
C9 N2 C10 N3 172.5(6) . . . . ?
C10 S1 C11 C12 0.4(6) . . . . ?
C10 N2 C9 O1 5.7(11) . . . . ?
C10 N2 C9 N1 -171.9(6) . . . . ?
C10 N3 C12 C11 -1.5(9) . . . . ?
C11 S1 C10 N2 178.7(6) . . . . ?
C11 S1 C10 N3 -1.3(6) . . . . ?
C12 N3 C10 S1 1.8(8) . . . . ?
C12 N3 C10 N2 -178.3(6) . . . . ?
C13 N4 C15 S2 0.2(7) . . . . ?
C13 N4 C15 N5 -179.5(7) . . . . ?
C14 S2 C15 N4 0.1(5) . . . . ?
C14 S2 C15 N5 179.7(6) . . . . ?
C15 S2 C14 C13 -0.3(6) . . . . ?
C15 N4 C13 C14 -0.4(9) . . . . ?
C15 N5 C16 O2 -4.3(11) . . . . ?
C15 N5 C16 N6 178.5(6) . . . . ?
C16 N5 C15 S2 -4.2(10) . . . . ?
C16 N5 C15 N4 175.4(6) . . . . ?
C16 N6 C17 C18 -153.0(7) . . . . ?
C16 N6 C17 C19 83.7(9) . . . . ?
C17 N6 C16 O2 13.9(11) . . . . ?
C17 N6 C16 N5 -169.0(6) . . . . ?
C17 C19 C20 C21 176.6(7) . . . . ?
C17 C19 C24 C23 -176.7(7) . . . . ?
C18 C17 C19 C20 128.9(8) . . . . ?
C18 C17 C19 C24 -53.9(9) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C20 C19 C24 C23 0.5(11) . . . . ?
C20 C21 C22 C23 -0.1(12) . . . . ?
C21 C22 C23 C24 0.0(11) . . . . ?
C22 C23 C24 C19 -0.2(11) . . . . ?
C24 C19 C20 C21 -0.6(11) . . . . ?
C25 C26 C27 C28 0.3(16) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C26 C25 C31 N7 100.3(8) . . . . ?
C26 C25 C31 C32 -24.0(10) . . . . ?
C26 C27 C28 C29 0.4(16) . . . . ?
C27 C28 C29 C30 -1.2(13) . . . . ?
C28 C29 C30 C25 1.2(11) . . . . ?
C30 C25 C26 C27 -0.3(13) . . . . ?
C30 C25 C31 N7 -78.5(8) . . . . ?
C30 C25 C31 C32 157.2(7) . . . . ?
C31 N7 C33 O3 8.4(11) . . . . ?
C31 N7 C33 N8 -172.7(6) . . . . ?
C31 C25 C26 C27 -179.0(8) . . . . ?
C31 C25 C30 C29 178.3(6) . . . . ?
C33 N7 C31 C25 103.0(8) . . . . ?
C33 N7 C31 C32 -130.0(7) . . . . ?
C33 N8 C34 S3 -4.5(10) . . . . ?
C33 N8 C34 N9 176.6(6) . . . . ?
C34 S3 C35 C36 -0.3(7) . . . . ?
C34 N8 C33 O3 -0.6(10) . . . . ?
C34 N8 C33 N7 -179.6(6) . . . . ?
C34 N9 C36 C35 -1.0(9) . . . . ?
C35 S3 C34 N8 -179.3(7) . . . . ?
C35 S3 C34 N9 -0.3(6) . . . . ?
C36 N9 C34 S3 0.8(7) . . . . ?
C36 N9 C34 N8 179.8(6) . . . . ?
C37 N10 C39 S4 -2.0(7) . . . . ?
C37 N10 C39 N11 177.5(6) . . . . ?
C38 S4 C39 N10 2.1(5) . . . . ?
C38 S4 C39 N11 -177.4(6) . . . . ?
C39 S4 C38 C37 -1.7(6) . . . . ?
C39 N10 C37 C38 0.6(9) . . . . ?
C39 N11 C40 O4 -7.3(10) . . . . ?
C39 N11 C40 N12 173.4(6) . . . . ?
C40 N11 C39 S4 3.3(9) . . . . ?
C40 N11 C39 N10 -176.2(6) . . . . ?
C40 N12 C41 C42 -126.2(7) . . . . ?
C40 N12 C41 C43 109.5(7) . . . . ?
C41 N12 C40 O4 -3.3(11) . . . . ?
C41 N12 C40 N11 175.9(6) . . . . ?
C41 C43 C44 C45 -179.7(7) . . . . ?
C41 C43 C48 C47 178.6(6) . . . . ?
C42 C41 C43 C44 -110.8(7) . . . . ?
C42 C41 C43 C48 68.5(8) . . . . ?
C43 C44 C45 C46 0.2(12) . . . . ?
C44 C43 C48 C47 -2.1(10) . . . . ?
C44 C45 C46 C47 -0.3(13) . . . . ?
C45 C46 C47 C48 -0.7(12) . . . . ?
C46 C47 C48 C43 1.9(11) . . . . ?
C48 C43 C44 C45 1.0(11) . . . . ?
