#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:21:22 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266139 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060653.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_7060653
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                 97.8570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0631(2)
_cell_length_b                   12.64470(10)
_cell_length_c                   18.3556(2)
_cell_measurement_reflns_used    14651
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      73.1170
_cell_measurement_theta_min      4.0330
_cell_volume                     5072.80(8)
_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      190.00(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 0.979
_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      -0.0347238000
_diffrn_orient_matrix_UB_12      0.1045220000
_diffrn_orient_matrix_UB_13      -0.0179546000
_diffrn_orient_matrix_UB_21      0.0090929000
_diffrn_orient_matrix_UB_22      -0.0113638000
_diffrn_orient_matrix_UB_23      -0.0813746000
_diffrn_orient_matrix_UB_31      -0.0606470000
_diffrn_orient_matrix_UB_32      -0.0615572000
_diffrn_orient_matrix_UB_33      -0.0154161000
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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            24171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.277
_diffrn_reflns_theta_min         4.039
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_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    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method 'Slow evaporation from toluene'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.000064(9)
_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   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+4.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4642
_reflns_number_total             4997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00312g2.cif
_cod_data_source_block           hut20_77_1_190_00
_cod_depositor_comments
'Adding full bibliography for 7060642--7060658.cif.'
_cod_original_cell_volume        5072.79(8)
_cod_database_code               7060653
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ag2 N4 C54 H30 O6 F6 S2'
_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   0.534
_shelx_estimated_absorpt_t_min   0.364
_reflns_odcompleteness_completeness 99.87
_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
 1.31828 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.48946 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_date_sample_data_collection 2020-09-15
_olex2_date_sample_submission    2020-09-14
_olex2_exptl_crystal_mounting_method 'MiTeGen 50 um MicroLoop'
_olex2_submission_original_sample_id hut20_77
_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.687
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 0.49758(2) 0.36194(2) 0.54610(2) 0.04457(7) Uani 1 1 d . . . . .
N1 N 0.42459(8) 0.39985(13) 0.60730(9) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.57791(8) 0.34266(13) 0.49484(9) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.37155(10) 0.34630(16) 0.59460(12) 0.0409(5) Uani 1 1 d . . . . .
H1 H 0.367857 0.293755 0.558823 0.049 Uiso 1 1 calc R U . . .
C2 C 0.32228(10) 0.36501(16) 0.63173(12) 0.0417(5) Uani 1 1 d . . . . .
H2 H 0.286535 0.325991 0.620130 0.050 Uiso 1 1 calc R U . . .
C3 C 0.32569(9) 0.44114(16) 0.68590(11) 0.0368(4) Uani 1 1 d D . . . .
C4 C 0.38044(10) 0.49644(16) 0.69964(11) 0.0423(5) Uani 1 1 d . . . . .
H4 H 0.385219 0.548470 0.735782 0.051 Uiso 1 1 calc R U . A 1
C5 C 0.42801(10) 0.47463(17) 0.65987(12) 0.0422(5) Uani 1 1 d . . . . .
H5 H 0.463967 0.513469 0.669974 0.051 Uiso 1 1 calc R U . . .
C6A C 0.27254(9) 0.45882(16) 0.72519(11) 0.0364(5) Uani 0.961(4) 1 d D U P B 1
H6A H 0.235934 0.425826 0.706890 0.044 Uiso 0.961(4) 1 calc R U P B 1
C7A C 0.27326(10) 0.51840(18) 0.78472(12) 0.0358(5) Uani 0.961(4) 1 d D U P B 1
H7A H 0.309660 0.552618 0.802220 0.043 Uiso 0.961(4) 1 calc R U P B 1
C6B C 0.3097(18) 0.496(3) 0.7530(18) 0.033(4) Uani 0.039(4) 1 d D U P B 2
H6B H 0.338312 0.534569 0.783841 0.039 Uiso 0.039(4) 1 calc R U P B 2
C7B C 0.2530(19) 0.485(4) 0.766(2) 0.034(4) Uani 0.039(4) 1 d D U P B 2
H7B H 0.228921 0.440305 0.733966 0.040 Uiso 0.039(4) 1 calc R U P B 2
C8 C 0.22079(9) 0.53457(15) 0.82530(11) 0.0366(4) Uani 1 1 d D . . . .
C9 C 0.16066(9) 0.50891(16) 0.79656(11) 0.0394(4) Uani 1 1 d . . . . .
H9 H 0.152194 0.481497 0.749245 0.047 Uiso 1 1 calc R U . . .
C10 C 0.11349(9) 0.52418(17) 0.83838(12) 0.0412(5) Uani 1 1 d . . . . .
H10 H 0.073488 0.507185 0.819123 0.049 Uiso 1 1 calc R U . . .
C11 C 0.12623(10) 0.56475(17) 0.90877(12) 0.0424(5) Uani 1 1 d . . . . .
H11 H 0.094705 0.574136 0.937003 0.051 Uiso 1 1 calc R U . . .
C12 C 0.18504(10) 0.59127(18) 0.93730(12) 0.0437(5) Uani 1 1 d . . . . .
H12 H 0.193200 0.618470 0.984696 0.052 Uiso 1 1 calc R U . . .
C13 C 0.23219(9) 0.57759(17) 0.89566(11) 0.0404(4) Uani 1 1 d . . . . .
H13 H 0.271795 0.597281 0.914808 0.049 Uiso 1 1 calc R U . . .
C14 C 0.58554(9) 0.25993(16) 0.45148(11) 0.0362(4) Uani 1 1 d . . . . .
H14 H 0.553897 0.211095 0.442306 0.043 Uiso 1 1 calc R U . . .
C15 C 0.63789(9) 0.24338(16) 0.41973(11) 0.0353(4) Uani 1 1 d . . . . .
H15 H 0.640585 0.185031 0.389501 0.042 Uiso 1 1 calc R U . . .
C16 C 0.68663(8) 0.31361(15) 0.43274(10) 0.0323(4) Uani 1 1 d . . . . .
C17 C 0.67902(9) 0.39823(16) 0.47955(11) 0.0374(4) Uani 1 1 d . . . . .
H17 H 0.710546 0.446781 0.491004 0.045 Uiso 1 1 calc R U . . .
C18 C 0.62552(9) 0.41035(16) 0.50875(11) 0.0386(4) Uani 1 1 d . . . . .
H18 H 0.621784 0.467726 0.539520 0.046 Uiso 1 1 calc R U . . .
C19 C 0.74246(8) 0.29631(16) 0.39969(11) 0.0357(4) Uani 1 1 d . . . . .
H19 H 0.744236 0.236389 0.370678 0.043 Uiso 1 1 calc R U . . .
C20 C 0.79083(9) 0.35992(15) 0.40806(11) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.786952 0.421451 0.434795 0.043 Uiso 1 1 calc R U . . .
C21 C 0.84941(9) 0.34537(15) 0.38052(11) 0.0347(4) Uani 1 1 d . . . . .
C22 C 0.86085(9) 0.26393(18) 0.33314(12) 0.0428(5) Uani 1 1 d . . . . .
H22 H 0.829679 0.217292 0.315471 0.051 Uiso 1 1 calc R U . . .
C23 C 0.91846(10) 0.25213(18) 0.31225(13) 0.0472(5) Uani 1 1 d . . . . .
H23 H 0.925572 0.197845 0.280300 0.057 Uiso 1 1 calc R U . . .
C24 C 0.96539(9) 0.32001(18) 0.33829(12) 0.0445(5) Uani 1 1 d . . . . .
H24 H 1.004257 0.310374 0.325167 0.053 Uiso 1 1 calc R U . . .
C25 C 0.95422(10) 0.40223(18) 0.38393(12) 0.0437(5) Uani 1 1 d . . . . .
H25 H 0.985488 0.449001 0.401029 0.052 Uiso 1 1 calc R U . . .
C26 C 0.89668(9) 0.41534(17) 0.40433(11) 0.0392(4) Uani 1 1 d . . . . .
H26 H 0.889428 0.471792 0.434447 0.047 Uiso 1 1 calc R U . . .
S1 S 0.39565(2) 0.24555(4) 0.40208(3) 0.03734(12) Uani 1 1 d . . . . .
F1 F 0.39253(8) 0.24978(12) 0.25925(7) 0.0666(4) Uani 1 1 d . . . . .
F2 F 0.45216(9) 0.13257(11) 0.31247(9) 0.0703(5) Uani 1 1 d . . . . .
F3 F 0.47832(7) 0.29554(14) 0.31932(8) 0.0732(5) Uani 1 1 d . . . . .
O1 O 0.34041(7) 0.18486(16) 0.38759(9) 0.0602(4) Uani 1 1 d . . . . .
O2 O 0.38784(9) 0.35775(13) 0.40562(10) 0.0638(5) Uani 1 1 d . . . . .
O3 O 0.44029(6) 0.20344(13) 0.45914(8) 0.0465(4) Uani 1 1 d . . . . .
C27 C 0.43163(11) 0.22901(17) 0.31909(11) 0.0439(5) 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
14 1 1 0.0764
-11 -5 -1 0.0667
4 -8 1 0.0231
-12 -4 0 0.0713
-1 -2 -11 0.0532
13 4 -4 0.0830
9 4 6 0.0803
-6 4 -9 0.0622
6 6 -6 0.0913
4 -4 9 0.0547
-8 -6 5 0.0617
-6 5 9 0.0674
7 -5 -9 0.0599
-9 -5 -4 0.0615
0 0 12 0.0627
3 1 -12 0.0694
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 98.53(5) . . ?
N2 Ag1 N1 171.22(6) . . ?
N2 Ag1 O3 90.25(5) . . ?
C1 N1 Ag1 119.72(13) . . ?
C1 N1 C5 116.12(17) . . ?
C5 N1 Ag1 124.15(14) . . ?
C14 N2 Ag1 122.11(13) . . ?
C14 N2 C18 116.70(17) . . ?
C18 N2 Ag1 121.05(13) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.63(19) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 116.29(18) . . ?
C2 C3 C6A 119.32(19) . . ?
C2 C3 C6B 156.9(16) . . ?
C4 C3 C6A 124.39(18) . . ?
C4 C3 C6B 85.2(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.45(19) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.06(19) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6A H6A 117.7 . . ?
C7A C6A C3 124.6(2) . . ?
C7A C6A H6A 117.7 . . ?
C6A C7A H7A 117.5 . . ?
C6A C7A C8 125.0(2) . . ?
C8 C7A H7A 117.5 . . ?
C3 C6B H6B 121.9 . . ?
C7B C6B C3 116(3) . . ?
C7B C6B H6B 121.9 . . ?
C6B C7B H7B 115.0 . . ?
C6B C7B C8 130(3) . . ?
C8 C7B H7B 115.0 . . ?
C9 C8 C7A 123.21(19) . . ?
C9 C8 C7B 98.5(18) . . ?
C13 C8 C7A 117.92(19) . . ?
C13 C8 C7B 141.7(19) . . ?
C13 C8 C9 118.87(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.24(19) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.51(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.40(18) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.24(18) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 116.09(17) . . ?
C15 C16 C19 120.60(17) . . ?
C17 C16 C19 123.29(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.59(18) . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 122.96(19) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.6 . . ?
C20 C19 C16 124.78(18) . . ?
C20 C19 H19 117.6 . . ?
C19 C20 H20 115.9 . . ?
C19 C20 C21 128.16(19) . . ?
C21 C20 H20 115.9 . . ?
C22 C21 C20 123.57(18) . . ?
C26 C21 C20 118.11(18) . . ?
C26 C21 C22 118.30(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.48(19) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O3 114.64(10) . . ?
O1 S1 C27 103.87(10) . . ?
O2 S1 O1 115.74(12) . . ?
O2 S1 O3 114.11(11) . . ?
O2 S1 C27 102.73(11) . . ?
O3 S1 C27 103.47(9) . . ?
S1 O3 Ag1 111.49(9) . . ?
F1 C27 S1 111.15(16) . . ?
F1 C27 F3 107.04(18) . . ?
F2 C27 S1 112.28(15) . . ?
F2 C27 F1 107.51(18) . . ?
F2 C27 F3 108.1(2) . . ?
F3 C27 S1 110.52(15) . . ?
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 2.1401(16) . ?
Ag1 N2 2.1311(16) . ?
Ag1 O3 2.7586(16) . ?
N1 C1 1.344(3) . ?
N1 C5 1.346(3) . ?
N2 C14 1.339(3) . ?
N2 C18 1.352(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 C4 1.389(3) . ?
C3 C6A 1.475(3) . ?
C3 C6B 1.50(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.326(3) . ?
C7A H7A 0.9300 . ?
C7A C8 1.474(3) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.31(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.51(2) . ?
C8 C9 1.397(3) . ?
C8 C13 1.392(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(3) . ?
C16 C17 1.397(3) . ?
C16 C19 1.462(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.328(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.462(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
S1 O1 1.4340(16) . ?
S1 O2 1.4317(17) . ?
S1 O3 1.4383(15) . ?
S1 C27 1.823(2) . ?
F1 C27 1.327(3) . ?
F2 C27 1.312(2) . ?
F3 C27 1.329(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 179.60(17) . . . . ?
Ag1 N1 C5 C4 -178.84(16) . . . . ?
Ag1 N2 C14 C15 -177.60(15) . . . . ?
Ag1 N2 C18 C17 177.05(16) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N2 C14 C15 C16 0.8(3) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C6A -179.4(2) . . . . ?
C1 C2 C3 C6B -157(4) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C6A C7A 170.0(2) . . . . ?
C2 C3 C6B C7B -30(8) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C3 C6A C7A C8 -178.53(18) . . . . ?
C3 C6B C7B C8 -176(4) . . . . ?
C4 C3 C6A C7A -9.9(3) . . . . ?
C4 C3 C6B C7B 171(4) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C6A C3 C4 C5 -179.9(2) . . . . ?
C6A C7A C8 C9 -15.2(3) . . . . ?
C6A C7A C8 C13 164.8(2) . . . . ?
C7A C8 C9 C10 178.67(19) . . . . ?
C7A C8 C13 C12 -177.82(19) . . . . ?
C6B C3 C4 C5 171.4(18) . . . . ?
C6B C7B C8 C9 167(5) . . . . ?
C6B C7B C8 C13 -25(8) . . . . ?
C7B C8 C9 C10 170(2) . . . . ?
C7B C8 C13 C12 -164(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C8 C13 C12 2.2(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 -1.6(3) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C14 N2 C18 C17 1.3(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C19 179.60(18) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C15 C16 C19 C20 178.87(19) . . . . ?
C16 C17 C18 N2 0.3(3) . . . . ?
C16 C19 C20 C21 176.21(18) . . . . ?
C17 C16 C19 C20 -2.4(3) . . . . ?
C18 N2 C14 C15 -1.9(3) . . . . ?
C19 C16 C17 C18 179.88(18) . . . . ?
C19 C20 C21 C22 7.0(3) . . . . ?
C19 C20 C21 C26 -171.4(2) . . . . ?
C20 C21 C22 C23 -176.8(2) . . . . ?
C20 C21 C26 C25 176.09(19) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C21 C26 C25 -2.5(3) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
O1 S1 O3 Ag1 -140.64(9) . . . . ?
O1 S1 C27 F1 50.66(18) . . . . ?
O1 S1 C27 F2 -69.81(19) . . . . ?
O1 S1 C27 F3 169.36(16) . . . . ?
O2 S1 O3 Ag1 -3.86(13) . . . . ?
O2 S1 C27 F1 -70.29(17) . . . . ?
O2 S1 C27 F2 169.24(17) . . . . ?
O2 S1 C27 F3 48.41(18) . . . . ?
O3 S1 C27 F1 170.72(15) . . . . ?
O3 S1 C27 F2 50.24(19) . . . . ?
O3 S1 C27 F3 -70.58(17) . . . . ?
C27 S1 O3 Ag1 106.96(9) . . . . ?
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
-8.6772 6.4699 -0.2920 0.9828 -0.1287 0.1325
13.7498 1.1929 1.2641 -0.3755 0.0086 -0.9268
-10.5926 -5.3960 -0.5022 -0.1872 0.0059 0.9823
3.5474 -7.8747 1.1882 -0.9676 0.0251 0.2513
-12.3599 -4.0718 0.2655 -0.0012 -0.0877 0.9961
-0.5260 -1.9001 -11.4121 0.0246 0.9455 0.3248
12.5340 3.5792 -3.9073 0.0090 0.3913 -0.9202
9.1041 3.9492 6.0885 -0.0127 -0.4575 -0.8891
-5.9215 3.5020 -8.8161 0.7299 0.6238 0.2795
6.1214 6.3773 -6.1491 0.5644 0.4836 -0.6690
4.3804 -4.1980 8.9755 -0.7520 -0.6428 -0.1456
-8.2816 -6.1936 4.6028 -0.4424 -0.3795 0.8126
-6.3386 4.8123 8.7320 0.5663 -0.8229 -0.0464
6.6372 -4.7155 -8.7207 -0.5668 0.8236 0.0222
-8.9789 -5.4868 -3.7015 -0.1953 0.2819 0.9394
-0.0203 -0.1737 11.7996 -0.2293 -0.9584 -0.1700
3.1797 1.2625 -11.7234 0.2320 0.9685 -0.0898
