#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:21:22 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266139 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060656.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_7060656
loop_
_publ_author_name
'Juneja, Navkiran'
'Unruh, Daniel K.'
'Groeneman, Ryan H.'
'Hutchins, Kristin M.'
_publ_section_title
;
 Positive thermal expansion facilitates the formation of argentophilic
 forces following an order--disorder phase transition
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8898
_journal_page_last               8901
_journal_paper_doi               10.1039/D1NJ00312G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C27 H22 Ag F3 N2 O3 S'
_chemical_formula_sum            'C27 H22 Ag F3 N2 O3 S'
_chemical_formula_weight         619.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1074(2)
_cell_length_b                   12.6883(2)
_cell_length_c                   18.3944(2)
_cell_measurement_reflns_used    12824
_cell_measurement_temperature    230.06(10)
_cell_measurement_theta_max      72.7930
_cell_measurement_theta_min      4.0330
_cell_volume                     5115.21(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.06(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  83.00   0.50    0.15    --    0.00  19.00  90.00  214
  2  ω     19.00 139.00   0.50    0.59    --   57.66  57.00  90.00  240
  3  ω    101.00 178.00   0.50    0.59    --  115.32  81.00  56.00  154
  4  ω     95.00 140.00   0.50    0.59    --   57.66 125.00 -30.00   90
  5  ω    103.00 178.00   0.50    0.59    --  115.32 111.00-120.00  150
  6  ω    103.00 178.00   0.50    0.59    --  115.32 111.00   0.00  150
  7  ω     72.00 178.00   0.50    0.59    --  115.32  50.00   0.00  212
  8  ω     63.00 146.00   0.50    0.59    --  115.32 178.00-120.00  166
  9  ω     12.00 140.00   0.50    0.59    --   57.66  77.00-180.00  256
 10  ω     32.00  59.00   0.50    0.59    --  115.32 -50.00 -30.00   54
 11  ω     33.00  76.00   0.50    0.59    --  115.32 -63.00 -30.00   86
 12  ω     32.00  59.00   0.50    0.59    --  115.32 -50.00   0.00   54
 13  ω     32.00  59.00   0.50    0.59    --  115.32 -50.00  60.00   54
 14  ω     33.00  76.00   0.50    0.59    --  115.32 -63.00 150.00   86
 15  ω    -21.00 106.00   0.50    0.59    --   57.66 -81.00 -66.00  254
 16  ω     23.00 163.00   0.50    0.59    --  115.32 -81.00 -66.00  280
 17  ω     33.00  76.00   0.50    0.59    --  115.32 -63.00-150.00   86
 18  ω     32.00  59.00   0.50    0.59    --  115.32 -50.00 -90.00   54
 19  ω     12.00 140.00   0.50    0.59    --   57.66  77.00 -60.00  256
 20  ω     12.00  96.00   0.50    0.59    --   57.66  77.00   0.00  168
 21  ω    -20.00  47.00   0.50    0.15    --    0.00 -81.00 -66.00  134
 22  ω    -24.00  25.00   0.50    0.59    --  -57.66  19.00  60.00   98
 23  ω    -24.00  25.00   0.50    0.59    --  -57.66  19.00 150.00   98
 24  ω    -24.00  25.00   0.50    0.59    --  -57.66  19.00  30.00   98
 25  ω    -48.00  43.00   0.50    0.15    --    0.00  81.00  56.00  182
 26  ω    -24.00  25.00   0.50    0.59    --  -57.66  19.00-120.00   98
 27  ω    -24.00  25.00   0.50    0.59    --  -57.66  19.00-180.00   98
 28  ω    -55.00 -22.00   0.50    0.59    -- -104.25  50.00 -90.00   66
 29  ω    -55.00 -22.00   0.50    0.59    -- -104.25  50.00-150.00   66
 30  ω    -82.00 -22.00   0.50    0.59    -- -104.25 111.00-180.00  120
 31  ω    -55.00 -22.00   0.50    0.59    -- -104.25  50.00   0.00   66
 32  ω    -55.00 -22.00   0.50    0.59    -- -104.25  50.00  30.00   66
 33  ω    -55.00 -22.00   0.50    0.59    -- -104.25  50.00  60.00   66
 34  ω   -105.00  25.00   0.50    0.59    --  -57.66  81.00  56.00  260
 35  ω    -46.00  83.00   0.50    0.15    --    0.00  77.00 150.00  258
 36  ω   -100.00 -41.00   0.50    0.15    --    0.00-178.00  90.00  118
 37  ω   -100.00 -41.00   0.50    0.15    --    0.00-178.00 120.00  118
 38  ω   -149.00 -80.00   0.50    0.59    --  -57.66 -81.00 -66.00  138
 39  ω   -177.00 -79.00   0.50    0.59    -- -104.25 -81.00 -66.00  196
 40  ω    -98.00 -39.00   0.50    0.15    --    0.00 178.00-120.00  118
;
_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      -0.0347585000
_diffrn_orient_matrix_UB_12      0.1041206000
_diffrn_orient_matrix_UB_13      -0.0173234000
_diffrn_orient_matrix_UB_21      0.0093269000
_diffrn_orient_matrix_UB_22      -0.0103852000
_diffrn_orient_matrix_UB_23      -0.0812447000
_diffrn_orient_matrix_UB_31      -0.0603704000
_diffrn_orient_matrix_UB_32      -0.0615503000
_diffrn_orient_matrix_UB_33      -0.0155228000
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.480
_diffrn_reflns_theta_min         4.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.564
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.000062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0304
_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)+(0.0337P)²+5.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4493
_reflns_number_total             5030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00312g2.cif
_cod_data_source_block           hut20_77_3_230_00
_cod_depositor_comments
'Adding full bibliography for 7060642--7060658.cif.'
_cod_database_code               7060656
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.537
_shelx_estimated_absorpt_t_min   0.367
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.31531 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.49527 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6A \\sim C7A \\sim C6B \\sim C7B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6A(H6A), C7A(H7A), C6B(H6B), C7B(H7B),
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.718
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.49775(2) 0.36237(2) 0.54610(2) 0.05924(9) Uani 1 1 d . . . . .
N1 N 0.42490(10) 0.40022(17) 0.60774(11) 0.0486(5) Uani 1 1 d . . . . .
N2 N 0.57841(9) 0.34370(16) 0.49512(11) 0.0475(5) Uani 1 1 d . . . . .
C1 C 0.37218(12) 0.3477(2) 0.59572(15) 0.0531(6) Uani 1 1 d . . . . .
H1 H 0.368436 0.295384 0.560026 0.064 Uiso 1 1 calc R U . . .
C2 C 0.32297(13) 0.3662(2) 0.63283(15) 0.0550(6) Uani 1 1 d . . . . .
H2 H 0.287337 0.327314 0.621288 0.066 Uiso 1 1 calc R U . . .
C3 C 0.32621(12) 0.4414(2) 0.68662(14) 0.0495(6) Uani 1 1 d D . . . .
C4 C 0.38046(13) 0.4961(2) 0.69986(15) 0.0567(7) Uani 1 1 d . . . . .
H4 H 0.385071 0.547982 0.735859 0.068 Uiso 1 1 calc R U . A 1
C5 C 0.42832(13) 0.4746(2) 0.66011(15) 0.0559(6) Uani 1 1 d . . . . .
H5 H 0.464167 0.513337 0.670145 0.067 Uiso 1 1 calc R U . . .
C6A C 0.27263(12) 0.4587(2) 0.72592(15) 0.0471(7) Uani 0.931(5) 1 d D U P B 1
H6A H 0.236282 0.425348 0.707922 0.056 Uiso 0.931(5) 1 calc R U P B 1
C7A C 0.27312(13) 0.5187(2) 0.78497(15) 0.0469(7) Uani 0.931(5) 1 d D U P B 1
H7A H 0.309234 0.553345 0.802168 0.056 Uiso 0.931(5) 1 calc R U P B 1
C6B C 0.3085(13) 0.496(3) 0.7526(15) 0.043(3) Uani 0.069(5) 1 d D U P B 2
H6B H 0.336311 0.534330 0.784491 0.051 Uiso 0.069(5) 1 calc R U P B 2
C7B C 0.2514(14) 0.486(3) 0.7624(18) 0.046(4) Uani 0.069(5) 1 d D U P B 2
H7B H 0.226785 0.445484 0.728193 0.055 Uiso 0.069(5) 1 calc R U P B 2
C8 C 0.22072(11) 0.53409(19) 0.82513(14) 0.0488(6) Uani 1 1 d D . . . .
C9 C 0.16067(12) 0.5074(2) 0.79717(15) 0.0528(6) Uani 1 1 d . . . . .
H9 H 0.152214 0.479126 0.750297 0.063 Uiso 1 1 calc R U . . .
C10 C 0.11375(12) 0.5231(2) 0.83937(15) 0.0549(6) Uani 1 1 d . . . . .
H10 H 0.073876 0.505505 0.820773 0.066 Uiso 1 1 calc R U . . .
C11 C 0.12644(12) 0.5648(2) 0.90887(15) 0.0553(6) Uani 1 1 d . . . . .
H11 H 0.095011 0.574900 0.937173 0.066 Uiso 1 1 calc R U . . .
C12 C 0.18499(13) 0.5916(2) 0.93660(15) 0.0589(7) Uani 1 1 d . . . . .
H12 H 0.193186 0.619139 0.983721 0.071 Uiso 1 1 calc R U . . .
C13 C 0.23169(12) 0.5779(2) 0.89480(15) 0.0550(6) Uani 1 1 d . . . . .
H13 H 0.271094 0.598194 0.913471 0.066 Uiso 1 1 calc R U . . .
C14 C 0.58622(11) 0.2618(2) 0.45139(14) 0.0478(6) Uani 1 1 d . . . . .
H14 H 0.554651 0.213262 0.441886 0.057 Uiso 1 1 calc R U . . .
C15 C 0.63832(11) 0.2458(2) 0.41994(13) 0.0472(5) Uani 1 1 d . . . . .
H15 H 0.641056 0.188016 0.389448 0.057 Uiso 1 1 calc R U . . .
C16 C 0.68694(10) 0.31508(19) 0.43322(12) 0.0422(5) Uani 1 1 d . . . . .
C17 C 0.67919(11) 0.3989(2) 0.47999(14) 0.0488(6) Uani 1 1 d . . . . .
H17 H 0.710589 0.447304 0.491477 0.059 Uiso 1 1 calc R U . . .
C18 C 0.62590(12) 0.4107(2) 0.50911(14) 0.0506(6) Uani 1 1 d . . . . .
H18 H 0.622143 0.467569 0.540071 0.061 Uiso 1 1 calc R U . . .
C19 C 0.74276(11) 0.2976(2) 0.40016(13) 0.0468(5) Uani 1 1 d . . . . .
H19 H 0.744462 0.238139 0.370965 0.056 Uiso 1 1 calc R U . . .
C20 C 0.79103(11) 0.36025(19) 0.40872(14) 0.0469(5) Uani 1 1 d . . . . .
H20 H 0.787363 0.421155 0.435932 0.056 Uiso 1 1 calc R U . . .
C21 C 0.84941(11) 0.34571(19) 0.38078(13) 0.0451(5) Uani 1 1 d . . . . .
C22 C 0.86098(12) 0.2652(2) 0.33324(15) 0.0556(6) Uani 1 1 d . . . . .
H22 H 0.829840 0.219193 0.315206 0.067 Uiso 1 1 calc R U . . .
C23 C 0.91836(13) 0.2532(2) 0.31266(16) 0.0603(7) Uani 1 1 d . . . . .
H23 H 0.925500 0.199050 0.280779 0.072 Uiso 1 1 calc R U . . .
C24 C 0.96504(12) 0.3199(2) 0.33855(16) 0.0570(7) Uani 1 1 d . . . . .
H24 H 1.003759 0.310274 0.325052 0.068 Uiso 1 1 calc R U . . .
C25 C 0.95428(12) 0.4012(2) 0.38457(16) 0.0576(7) Uani 1 1 d . . . . .
H25 H 0.985666 0.446987 0.402214 0.069 Uiso 1 1 calc R U . . .
C26 C 0.89663(11) 0.4147(2) 0.40452(14) 0.0516(6) Uani 1 1 d . . . . .
H26 H 0.889329 0.471113 0.434458 0.062 Uiso 1 1 calc R U . . .
S1 S 0.39600(3) 0.24643(5) 0.40231(3) 0.05063(16) Uani 1 1 d . . . . .
F1 F 0.39328(10) 0.24976(16) 0.26018(9) 0.0879(6) Uani 1 1 d . . . . .
F2 F 0.45214(12) 0.13356(15) 0.31317(12) 0.0930(7) Uani 1 1 d . . . . .
F3 F 0.47858(10) 0.29485(19) 0.31951(11) 0.0979(7) Uani 1 1 d . . . . .
O1 O 0.34107(9) 0.1858(2) 0.38820(13) 0.0802(6) Uani 1 1 d . . . . .
O2 O 0.38825(13) 0.35761(18) 0.40558(14) 0.0861(7) Uani 1 1 d . . . . .
O3 O 0.44038(8) 0.20541(17) 0.45925(10) 0.0617(5) Uani 1 1 d . . . . .
C27 C 0.43203(14) 0.2292(2) 0.31981(15) 0.0589(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0397
-6 4 -9 0.0622
4 -8 1 0.0231
-11 -5 -1 0.0667
3 1 -12 0.0694
14 1 1 0.0764
9 4 6 0.0803
-1 -2 -11 0.0532
6 6 -6 0.0913
4 -4 9 0.0547
-8 -6 5 0.0617
7 -5 -9 0.0599
-6 5 9 0.0674
-9 -6 -4 0.0615
0 0 12 0.0627
-12 -4 0 0.0713
13 4 -4 0.0830
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
N1 Ag1 O3 98.51(7) . . ?
N2 Ag1 N1 170.77(8) . . ?
N2 Ag1 O3 90.72(7) . . ?
C1 N1 Ag1 120.07(16) . . ?
C1 N1 C5 115.8(2) . . ?
C5 N1 Ag1 124.15(18) . . ?
C14 N2 Ag1 122.08(16) . . ?
C14 N2 C18 116.4(2) . . ?
C18 N2 Ag1 121.37(17) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(2) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 116.1(2) . . ?
C2 C3 C6A 119.1(2) . . ?
C2 C3 C6B 156.3(12) . . ?
C4 C3 C6A 124.8(2) . . ?
C4 C3 C6B 86.4(12) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C3 C6A H6A 117.8 . . ?
C7A C6A C3 124.3(3) . . ?
C7A C6A H6A 117.8 . . ?
C6A C7A H7A 117.7 . . ?
C6A C7A C8 124.6(3) . . ?
C8 C7A H7A 117.7 . . ?
C3 C6B H6B 122.3 . . ?
C7B C6B C3 115(2) . . ?
C7B C6B H6B 122.3 . . ?
C6B C7B H7B 116.8 . . ?
C6B C7B C8 126(3) . . ?
C8 C7B H7B 116.8 . . ?
C9 C8 C7A 123.8(3) . . ?
C9 C8 C7B 96.8(14) . . ?
C13 C8 C7A 117.7(2) . . ?
C13 C8 C7B 144.1(14) . . ?
C13 C8 C9 118.5(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.4(2) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 116.0(2) . . ?
C15 C16 C19 120.5(2) . . ?
C17 C16 C19 123.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 123.1(2) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.6 . . ?
C20 C19 C16 124.8(2) . . ?
C20 C19 H19 117.6 . . ?
C19 C20 H20 115.9 . . ?
C19 C20 C21 128.1(2) . . ?
C21 C20 H20 115.9 . . ?
C22 C21 C20 123.9(2) . . ?
C26 C21 C20 118.2(2) . . ?
C26 C21 C22 117.9(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
O1 S1 O3 114.79(14) . . ?
O1 S1 C27 103.76(14) . . ?
O2 S1 O1 115.87(16) . . ?
O2 S1 O3 113.77(14) . . ?
O2 S1 C27 102.88(15) . . ?
O3 S1 C27 103.49(13) . . ?
S1 O3 Ag1 112.30(12) . . ?
F1 C27 S1 111.2(2) . . ?
F2 C27 S1 112.5(2) . . ?
F2 C27 F1 107.3(2) . . ?
F2 C27 F3 108.1(3) . . ?
F3 C27 S1 110.71(19) . . ?
F3 C27 F1 106.9(2) . . ?
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 N1 2.142(2) . ?
Ag1 N2 2.134(2) . ?
Ag1 O3 2.756(2) . ?
N1 C1 1.335(3) . ?
N1 C5 1.344(3) . ?
N2 C14 1.339(3) . ?
N2 C18 1.349(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C3 C4 1.379(4) . ?
C3 C6A 1.483(3) . ?
C3 C6B 1.49(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.325(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.466(3) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.31(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.54(2) . ?
C8 C9 1.401(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.370(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 C17 1.393(3) . ?
C16 C19 1.462(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.323(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.462(3) . ?
C21 C22 1.390(4) . ?
C21 C26 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.432(2) . ?
S1 O2 1.423(2) . ?
S1 O3 1.4356(19) . ?
S1 C27 1.817(3) . ?
F1 C27 1.326(3) . ?
F2 C27 1.304(3) . ?
F3 C27 1.325(3) . ?
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 N1 C1 C2 179.7(2) . . . . ?
Ag1 N1 C5 C4 -179.0(2) . . . . ?
Ag1 N2 C14 C15 -177.69(19) . . . . ?
Ag1 N2 C18 C17 177.2(2) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N2 C14 C15 C16 0.9(4) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C6A -179.5(3) . . . . ?
C1 C2 C3 C6B -160(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C6A C7A 170.6(3) . . . . ?
C2 C3 C6B C7B -28(6) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C6A C7A C8 -178.5(2) . . . . ?
C3 C6B C7B C8 -179(3) . . . . ?
C4 C3 C6A C7A -9.5(4) . . . . ?
C4 C3 C6B C7B 169(3) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C6A C3 C4 C5 -179.9(3) . . . . ?
C6A C7A C8 C9 -15.1(4) . . . . ?
C6A C7A C8 C13 165.0(3) . . . . ?
C7A C8 C9 C10 179.0(2) . . . . ?
C7A C8 C13 C12 -178.0(2) . . . . ?
C6B C3 C4 C5 172.3(13) . . . . ?
C6B C7B C8 C9 172(4) . . . . ?
C6B C7B C8 C13 -19(6) . . . . ?
C7B C8 C9 C10 172.1(15) . . . . ?
C7B C8 C13 C12 -166(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C8 C13 C12 2.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C8 -1.9(4) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C14 N2 C18 C17 1.2(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C15 C16 C19 179.5(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C19 C20 178.9(2) . . . . ?
C16 C17 C18 N2 0.1(4) . . . . ?
C16 C19 C20 C21 176.6(2) . . . . ?
C17 C16 C19 C20 -2.2(4) . . . . ?
C18 N2 C14 C15 -1.7(4) . . . . ?
C19 C16 C17 C18 -179.9(2) . . . . ?
C19 C20 C21 C22 6.6(4) . . . . ?
C19 C20 C21 C26 -171.7(3) . . . . ?
C20 C21 C22 C23 -176.3(3) . . . . ?
C20 C21 C26 C25 175.3(2) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C21 C26 C25 -3.1(4) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C26 C21 C22 C23 2.0(4) . . . . ?
O1 S1 O3 Ag1 -140.60(12) . . . . ?
O1 S1 C27 F1 51.0(2) . . . . ?
O1 S1 C27 F2 -69.3(3) . . . . ?
O1 S1 C27 F3 169.6(2) . . . . ?
O2 S1 O3 Ag1 -3.82(17) . . . . ?
O2 S1 C27 F1 -70.1(2) . . . . ?
O2 S1 C27 F2 169.5(2) . . . . ?
O2 S1 C27 F3 48.5(3) . . . . ?
O3 S1 C27 F1 171.2(2) . . . . ?
O3 S1 C27 F2 50.8(3) . . . . ?
O3 S1 C27 F3 -70.2(2) . . . . ?
C27 S1 O3 Ag1 107.05(12) . . . . ?
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
-8.7381 6.4808 -0.2479 0.9828 -0.1287 0.1325
-5.9788 3.5477 -8.8174 0.7299 0.6238 0.2795
3.6079 -7.9028 1.1160 -0.9676 0.0251 0.2513
-10.5835 -5.4293 -0.5931 -0.1872 0.0059 0.9823
3.1495 1.3284 -11.7296 0.2320 0.9686 -0.0898
13.7760 1.2126 1.3206 -0.3755 0.0086 -0.9268
9.1147 3.9482 6.1734 -0.0127 -0.4575 -0.8891
-0.5437 -1.8528 -11.4628 0.0246 0.9455 0.3248
6.0794 6.4392 -6.0773 0.5644 0.4836 -0.6690
4.4390 -4.2492 8.9652 -0.7520 -0.6428 -0.1456
-8.2495 -6.2507 4.5227 -0.4424 -0.3795 0.8126
6.6600 -4.6799 -8.7743 -0.5668 0.8236 0.0222
-6.3613 4.7774 8.7875 0.5663 -0.8229 -0.0464
-8.9735 -5.5026 -3.7968 -0.1953 0.2819 0.9394
0.0102 -0.2312 11.8271 -0.2293 -0.9584 -0.1700
-12.3611 -4.1069 0.1856 -0.0012 -0.0877 0.9961
12.5296 3.6304 -3.8414 0.0090 0.3913 -0.9202
