# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_01_100_00
_database_code_depnum_ccdc_archive 'CCDC 2055931'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_hut20_101_01_100_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         35 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C210  H210  N14  O21  F21  S7  Ag7  '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0074(2)
_cell_length_b                   12.59700(10)
_cell_length_c                   18.2478(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3810(10)
_cell_angle_gamma                90
_cell_volume                     5004.76(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30863
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      77.3160
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
9 -5 5 0.0996
6 -7 3 0.0717
-10 -4 7 0.1851
6 -7 2 0.0703
4 -7 -5 0.0833
3 -3 10 0.1211
3 8 0 0.1267
2 -8 4 0.0882
-5 5 10 0.1635
6 -6 6 0.0810
8 -4 7 0.0976
5 6 -8 0.1246
-6 -6 6 0.1612
-8 3 10 0.1739
11 5 -1 0.1328
13 3 -5 0.1396
2 -5 -9 0.0926
5 4 9 0.1313
1 0 12 0.1432
-13 -2 7 0.2014
7 6 3 0.1275
-11 -3 -4 0.1464
6 6 6 0.1214
9 5 -7 0.1272
3 -1 -12 0.1012
3 -6 6 0.0948
2 -8 0 0.0807
6 -8 -1 0.0747
8 6 4 0.1264
6 4 8 0.1247

_exptl_crystal_recrystallization_method 'Slow evaporation from toluene'
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.5724 6.4897 -0.1448 -0.5830 -0.7602 0.2867
9.1542 -4.6029 5.0162 0.8207 0.5649 0.0850
6.4347 -6.6793 3.4503 0.7935 0.5456 -0.2696
-9.6149 -4.2029 7.3891 0.6269 -0.5951 -0.5028
5.7846 -7.3014 1.6123 0.6903 0.5909 -0.4176
4.3336 -7.0962 -5.1322 0.1679 0.7048 -0.6893
3.0884 -2.7176 10.3860 0.9745 -0.0246 0.2229
2.5892 8.0388 0.0146 -0.4705 -0.1941 0.8608
1.8073 -7.6838 3.5085 0.7791 0.3225 -0.5376
-4.6005 4.5331 9.5453 0.3085 -0.7456 0.5907
5.6139 -5.8193 6.1491 0.9165 0.3801 -0.1244
7.7703 -3.6839 7.3610 0.9045 0.3756 0.2020
5.1883 5.6751 -7.9093 -0.8388 0.2958 0.4571
-5.9956 -6.3336 6.2677 0.7491 -0.2640 -0.6075
-7.8392 3.0181 9.7317 0.3612 -0.8717 0.3312
11.4733 4.8722 -1.3088 -0.2012 0.4875 0.8496
12.7159 2.6306 -5.3129 -0.3211 0.7755 0.5436
2.4815 -5.2395 -9.0607 -0.2664 0.6399 -0.7208
4.9883 4.1902 8.5923 0.4350 -0.1549 0.8870
0.7090 -0.2168 11.6135 0.8584 -0.3039 0.4132
-12.5108 -1.5092 6.7321 0.3541 -0.8546 -0.3797
7.2345 6.4327 3.2680 -0.0504 0.0401 0.9979
-11.1120 -3.4297 -4.1474 -0.2760 -0.3620 -0.8904
5.6795 5.9331 5.8982 0.1422 -0.1075 0.9840
8.9185 5.1348 -6.5192 -0.6373 0.4893 0.5954
2.6087 -1.1000 -11.7257 -0.7218 0.5525 -0.4168
3.3519 -6.4447 6.2653 0.9244 0.2741 -0.2651
2.1819 -8.0809 -0.1367 0.5504 0.4717 -0.6889
5.6509 -7.5073 -0.9843 0.5152 0.6711 -0.5331
8.3491 5.5879 4.1230 0.0854 0.1135 0.9899
6.3880 4.2786 7.7317 0.3929 -0.0526 0.9181

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26877
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.578
_diffrn_reflns_theta_min         4.054
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0180052000
_diffrn_orient_matrix_UB_12      -0.0644591000
_diffrn_orient_matrix_UB_13      0.0716115000
_diffrn_orient_matrix_UB_21      0.0570493000
_diffrn_orient_matrix_UB_22      -0.0424585000
_diffrn_orient_matrix_UB_23      -0.0304471000
_diffrn_orient_matrix_UB_31      0.0377702000
_diffrn_orient_matrix_UB_32      0.0948510000
_diffrn_orient_matrix_UB_33      0.0350466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4881
_reflns_number_total             5085
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+12.4048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.91 and 0.09 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32985 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50083 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49814(2) 0.36015(2) 0.54603(2) 0.03193(9) Uani 1 1 d . . . . .
N1B N 0.4333(15) 0.392(3) 0.610(2) 0.028(3) Uani 0.093(5) 1 d G U P A 2
C1B C 0.3743(17) 0.351(3) 0.605(2) 0.029(3) Uani 0.093(5) 1 d G U P A 2
H1B H 0.362165 0.296048 0.571828 0.035 Uiso 0.093(5) 1 calc R U P A 2
C2B C 0.3334(12) 0.391(3) 0.6492(18) 0.027(3) Uani 0.093(5) 1 d G U P A 2
H2B H 0.293950 0.363396 0.645734 0.032 Uiso 0.093(5) 1 calc R U P A 2
C3B C 0.3516(13) 0.473(2) 0.6988(13) 0.027(2) Uani 0.093(5) 1 d DG U P A 2
C4B C 0.4106(14) 0.5143(18) 0.7040(13) 0.028(3) Uani 0.093(5) 1 d G U P A 2
H4B H 0.422747 0.568998 0.737163 0.034 Uiso 0.093(5) 1 calc R U P A 2
C5B C 0.4515(11) 0.474(3) 0.6597(18) 0.027(3) Uani 0.093(5) 1 d G U P A 2
H5B H 0.490962 0.501651 0.663258 0.033 Uiso 0.093(5) 1 calc R U P A 2
N2 N 0.57864(11) 0.34115(19) 0.49468(13) 0.0278(5) Uani 1 1 d . . . . .
C6A C 0.27237(14) 0.4597(2) 0.72478(16) 0.0280(7) Uani 0.907(5) 1 d D U P A 1
H6A H 0.235432 0.426850 0.706403 0.034 Uiso 0.907(5) 1 calc R U P A 1
C7A C 0.27395(15) 0.5201(3) 0.78511(17) 0.0270(7) Uani 0.907(5) 1 d D U P A 1
H7A H 0.310513 0.554483 0.802945 0.032 Uiso 0.907(5) 1 calc R U P A 1
C6B C 0.3111(11) 0.499(2) 0.7567(14) 0.027(2) Uani 0.093(5) 1 d D U P A 2
H6B H 0.333000 0.529657 0.798743 0.032 Uiso 0.093(5) 1 calc R U P A 2
C7B C 0.2520(13) 0.488(3) 0.7618(16) 0.029(3) Uani 0.093(5) 1 d D U P A 2
H7B H 0.227750 0.449073 0.725179 0.035 Uiso 0.093(5) 1 calc R U P A 2
C8 C 0.22107(13) 0.5353(2) 0.82508(16) 0.0310(6) Uani 1 1 d D . . . .
C9 C 0.16010(14) 0.5095(2) 0.79571(16) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.151334 0.482355 0.747934 0.038 Uiso 1 1 calc R U . . .
C10 C 0.11298(13) 0.5243(2) 0.83776(16) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.072803 0.506599 0.818445 0.036 Uiso 1 1 calc R U . . .
C11 C 0.12629(14) 0.5658(2) 0.90885(15) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.094874 0.575763 0.937171 0.037 Uiso 1 1 calc R U . . .
C12 C 0.18600(15) 0.5923(2) 0.93777(17) 0.0343(6) Uani 1 1 d . . . . .
H12 H 0.194558 0.619578 0.985531 0.041 Uiso 1 1 calc R U . . .
C13 C 0.23266(14) 0.5786(2) 0.89624(16) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.272460 0.598448 0.915703 0.040 Uiso 1 1 calc R U . . .
C14 C 0.58649(13) 0.2574(2) 0.45142(15) 0.0291(6) Uani 1 1 d . . . . .
H14 H 0.555002 0.207718 0.442562 0.035 Uiso 1 1 calc R U . . .
C15 C 0.63889(13) 0.2412(2) 0.41944(15) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.641735 0.182380 0.389288 0.034 Uiso 1 1 calc R U . . .
C16 C 0.68722(13) 0.3125(2) 0.43231(15) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.67969(13) 0.3984(2) 0.47908(15) 0.0296(6) Uani 1 1 d . . . . .
H17 H 0.711072 0.447846 0.490027 0.036 Uiso 1 1 calc R U . . .
C18 C 0.62633(13) 0.4098(2) 0.50870(15) 0.0287(6) Uani 1 1 d . . . . .
H18 H 0.622677 0.467163 0.539818 0.034 Uiso 1 1 calc R U . . .
C19 C 0.74311(13) 0.2951(2) 0.39924(15) 0.0291(6) Uani 1 1 d . . . . .
H19 H 0.745166 0.234468 0.370671 0.035 Uiso 1 1 calc R U . . .
C20 C 0.79118(14) 0.3604(2) 0.40732(16) 0.0283(6) Uani 1 1 d . . . . .
H20 H 0.787039 0.422509 0.433668 0.034 Uiso 1 1 calc R U . . .
C21 C 0.84996(13) 0.3459(2) 0.37959(15) 0.0275(5) Uani 1 1 d . . . . .
C22 C 0.86155(13) 0.2639(2) 0.33146(16) 0.0315(6) Uani 1 1 d . . . . .
H22 H 0.830161 0.217510 0.313018 0.038 Uiso 1 1 calc R U . . .
C23 C 0.91944(14) 0.2517(2) 0.31117(16) 0.0326(6) Uani 1 1 d . . . . .
H23 H 0.926673 0.197068 0.279228 0.039 Uiso 1 1 calc R U . . .
C24 C 0.96663(13) 0.3204(2) 0.33832(16) 0.0311(6) Uani 1 1 d . . . . .
H24 H 1.005662 0.310975 0.325533 0.037 Uiso 1 1 calc R U . . .
C25 C 0.95551(13) 0.4033(2) 0.38455(16) 0.0314(6) Uani 1 1 d . . . . .
H25 H 0.986913 0.450117 0.402297 0.038 Uiso 1 1 calc R U . . .
C26 C 0.89745(13) 0.4163(2) 0.40429(15) 0.0282(6) Uani 1 1 d . . . . .
H26 H 0.890057 0.472897 0.434507 0.034 Uiso 1 1 calc R U . . .
S1 S 0.39588(3) 0.24366(5) 0.40233(3) 0.02610(15) Uani 1 1 d . . . . .
F1 F 0.39248(10) 0.24848(15) 0.25812(9) 0.0443(5) Uani 1 1 d . . . . .
F2 F 0.45364(11) 0.13061(14) 0.31265(11) 0.0459(5) Uani 1 1 d . . . . .
F3 F 0.47907(10) 0.29504(17) 0.31984(10) 0.0475(5) Uani 1 1 d . . . . .
O1 O 0.34037(10) 0.1824(2) 0.38691(12) 0.0396(5) Uani 1 1 d . . . . .
O2 O 0.38778(12) 0.35669(17) 0.40608(13) 0.0408(5) Uani 1 1 d . . . . .
O3 O 0.44110(9) 0.20134(17) 0.46043(10) 0.0311(4) Uani 1 1 d . . . . .
C27 C 0.43220(14) 0.2280(2) 0.31904(15) 0.0310(6) Uani 1 1 d . . . . .
N1A N 0.42464(17) 0.4006(3) 0.6068(2) 0.0272(7) Uani 0.907(5) 1 d . U P A 1
C1A C 0.3713(2) 0.3463(4) 0.5934(2) 0.0286(7) Uani 0.907(5) 1 d . U P A 1
H1A H 0.367570 0.293982 0.557015 0.034 Uiso 0.907(5) 1 calc R U P A 1
C2A C 0.32196(18) 0.3640(3) 0.6305(2) 0.0287(7) Uani 0.907(5) 1 d . U P A 1
H2A H 0.286329 0.324040 0.618822 0.034 Uiso 0.907(5) 1 calc R U P A 1
C3A C 0.32530(16) 0.4417(3) 0.68540(16) 0.0254(7) Uani 0.907(5) 1 d D U P A 1
C4A C 0.3808(2) 0.4980(3) 0.69969(17) 0.0290(7) Uani 0.907(5) 1 d . U P A 1
H4A H 0.385743 0.550333 0.736007 0.035 Uiso 0.907(5) 1 calc R U P A 1
C5A C 0.42811(17) 0.4757(3) 0.6598(2) 0.0289(7) Uani 0.907(5) 1 d . U P A 1
H5A H 0.464235 0.514657 0.670085 0.035 Uiso 0.907(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 2.01(2) . ?
Ag1 N2 2.135(2) . ?
Ag1 O3 2.729(2) . ?
Ag1 N1A 2.152(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.51(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.344(4) . ?
N2 C18 1.355(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.334(5) . ?
C6A C3A 1.473(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.473(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.54(2) . ?
C8 C9 1.408(4) . ?
C8 C13 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 C17 1.403(4) . ?
C16 C19 1.463(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.331(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.468(4) . ?
C21 C22 1.403(4) . ?
C21 C26 1.394(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.438(2) . ?
S1 O2 1.438(2) . ?
S1 O3 1.446(2) . ?
S1 C27 1.828(3) . ?
F1 C27 1.336(3) . ?
F2 C27 1.325(3) . ?
F3 C27 1.332(4) . ?
N1A C1A 1.350(4) . ?
N1A C5A 1.347(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.378(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.395(4) . ?
C3A C4A 1.403(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.384(5) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 168.8(10) . . ?
N1B Ag1 O3 100.0(10) . . ?
N2 Ag1 O3 90.49(8) . . ?
N2 Ag1 N1A 170.80(12) . . ?
N1A Ag1 O3 98.69(11) . . ?
C1B N1B Ag1 128.2(19) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 111.5(19) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 118(2) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 121(2) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.12(19) . . ?
C14 N2 C18 116.7(3) . . ?
C18 N2 Ag1 121.00(19) . . ?
C7A C6A H6A 117.9 . . ?
C7A C6A C3A 124.3(3) . . ?
C3A C6A H6A 117.9 . . ?
C6A C7A H7A 118.1 . . ?
C6A C7A C8 123.7(3) . . ?
C8 C7A H7A 118.1 . . ?
C3B C6B H6B 112.4 . . ?
C7B C6B C3B 135(3) . . ?
C7B C6B H6B 112.4 . . ?
C6B C7B H7B 118.1 . . ?
C6B C7B C8 124(3) . . ?
C8 C7B H7B 118.1 . . ?
C9 C8 C7A 124.0(3) . . ?
C9 C8 C7B 97.2(12) . . ?
C13 C8 C7A 117.4(3) . . ?
C13 C8 C7B 143.7(12) . . ?
C13 C8 C9 118.6(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.6(3) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 123.2(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 122.9(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.8 . . ?
C20 C19 C16 124.4(3) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 116.1 . . ?
C19 C20 C21 127.7(3) . . ?
C21 C20 H20 116.1 . . ?
C22 C21 C20 123.9(3) . . ?
C26 C21 C20 117.8(3) . . ?
C26 C21 C22 118.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O2 115.68(15) . . ?
O1 S1 O3 114.83(13) . . ?
O1 S1 C27 103.95(13) . . ?
O2 S1 O3 114.02(13) . . ?
O2 S1 C27 102.64(14) . . ?
O3 S1 C27 103.42(13) . . ?
S1 O3 Ag1 111.06(11) . . ?
F1 C27 S1 111.0(2) . . ?
F2 C27 S1 112.2(2) . . ?
F2 C27 F1 107.7(2) . . ?
F2 C27 F3 107.6(3) . . ?
F3 C27 S1 110.74(19) . . ?
F3 C27 F1 107.4(2) . . ?
C1A N1A Ag1 119.0(3) . . ?
C5A N1A Ag1 124.6(3) . . ?
C5A N1A C1A 116.3(3) . . ?
N1A C1A H1A 118.2 . . ?
N1A C1A C2A 123.7(3) . . ?
C2A C1A H1A 118.2 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.3(3) . . ?
C3A C2A H2A 119.9 . . ?
C2A C3A C6A 119.8(3) . . ?
C2A C3A C4A 116.2(3) . . ?
C4A C3A C6A 124.1(3) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.1(3) . . ?
C5A C4A H4A 120.0 . . ?
N1A C5A C4A 123.5(3) . . ?
N1A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?

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 N1B C1B C2B -173(3) . . . . ?
Ag1 N1B C5B C4B 174(3) . . . . ?
Ag1 N2 C14 C15 -177.8(2) . . . . ?
Ag1 N2 C18 C17 177.6(2) . . . . ?
Ag1 N1A C1A C2A 178.3(4) . . . . ?
Ag1 N1A C5A C4A -178.0(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -167(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -26(5) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -172(3) . . . . ?
C4B C3B C6B C7B 167(3) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 1.0(4) . . . . ?
C6A C7A C8 C9 -15.4(5) . . . . ?
C6A C7A C8 C13 165.0(3) . . . . ?
C6A C3A C4A C5A -179.9(3) . . . . ?
C7A C6A C3A C2A 169.5(3) . . . . ?
C7A C6A C3A C4A -10.0(5) . . . . ?
C7A C8 C9 C10 178.7(3) . . . . ?
C7A C8 C13 C12 -178.1(3) . . . . ?
C6B C3B C4B C5B 167(3) . . . . ?
C6B C7B C8 C9 173(3) . . . . ?
C6B C7B C8 C13 -17(5) . . . . ?
C7B C8 C9 C10 171.8(13) . . . . ?
C7B C8 C13 C12 -167(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C8 C13 C12 2.3(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C8 -1.7(4) . . . . ?
C13 C8 C9 C10 -1.7(4) . . . . ?
C14 N2 C18 C17 2.1(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C19 179.3(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 -0.5(4) . . . . ?
C16 C19 C20 C21 176.3(3) . . . . ?
C17 C16 C19 C20 -2.9(4) . . . . ?
C18 N2 C14 C15 -2.4(4) . . . . ?
C19 C16 C17 C18 -179.6(3) . . . . ?
C19 C20 C21 C22 8.0(5) . . . . ?
C19 C20 C21 C26 -170.2(3) . . . . ?
C20 C21 C22 C23 -176.1(3) . . . . ?
C20 C21 C26 C25 175.6(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C26 C25 -2.8(4) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C26 C21 C22 C23 2.1(4) . . . . ?
O1 S1 O3 Ag1 -141.37(12) . . . . ?
O1 S1 C27 F1 50.2(2) . . . . ?
O1 S1 C27 F2 -70.4(2) . . . . ?
O1 S1 C27 F3 169.3(2) . . . . ?
O2 S1 O3 Ag1 -4.57(17) . . . . ?
O2 S1 C27 F1 -70.7(2) . . . . ?
O2 S1 C27 F2 168.7(2) . . . . ?
O2 S1 C27 F3 48.5(2) . . . . ?
O3 S1 C27 F1 170.46(19) . . . . ?
O3 S1 C27 F2 49.9(2) . . . . ?
O3 S1 C27 F3 -70.4(2) . . . . ?
C27 S1 O3 Ag1 106.08(12) . . . . ?
N1A C1A C2A C3A 0.1(5) . . . . ?
C1A N1A C5A C4A 0.4(5) . . . . ?
C1A C2A C3A C6A -179.8(3) . . . . ?
C1A C2A C3A C4A -0.3(5) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C3A C6A C7A C8 -178.4(3) . . . . ?
C3A C4A C5A N1A -0.6(5) . . . . ?
C5A N1A C1A C2A -0.1(5) . . . . ?

_olex2_date_sample_data_collection 2020-12-28
_olex2_date_sample_submission    2020-12-28
_olex2_exptl_crystal_mounting_method 'MiTeGen 200 um MicroLoop'
_olex2_submission_original_sample_id hut20_101
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.269
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_05_170_00
_database_code_depnum_ccdc_archive 'CCDC 2055935'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_hut20_101_05_170_00 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.21 Report
RESPONSE: The residual density about the silver atom was slightly larger
          at this temperature than for the data collected at 130K and 190K.
;
_vrf_PLAT911_hut20_101_05_170_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         21 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT971_hut20_101_05_170_00 
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Ag1             1.57 eA-3  
RESPONSE: The residual density about the silver atom was slightly larger
          at this temperature than for the data collected at 130K and 190K.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0404(2)
_cell_length_b                   12.65120(10)
_cell_length_c                   18.30820(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0560(10)
_cell_angle_gamma                90
_cell_volume                     5054.63(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34543
_cell_measurement_temperature    170.05(10)
_cell_measurement_theta_max      77.3080
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.655
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
-12 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
5 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 4 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 7 0.0976
6 -6 6 0.0810
9 -4 5 0.0996
2 8 0 0.1267
4 -6 6 0.0948
3 -3 10 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
6 4 8 0.1247
7 -7 4 0.0717
-8 3 10 0.1739
-9 -4 7 0.1851
-5 5 10 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.8365 6.3928 -0.2865 -0.5830 -0.7602 0.2867
-12.4885 -1.6356 6.6927 0.3541 -0.8546 -0.3797
-10.9663 -3.6342 -4.2033 -0.2760 -0.3620 -0.8904
5.9581 -7.4650 -0.8561 0.5152 0.6711 -0.5331
5.4227 6.0853 5.8926 0.1422 -0.1075 0.9840
8.1155 5.7617 4.1324 0.0854 0.1135 0.9899
6.9701 6.5869 3.2552 -0.0504 0.0401 0.9979
2.0997 -7.6591 3.6322 0.7791 0.3225 -0.5376
2.7301 -5.3002 -9.0201 -0.2664 0.6399 -0.7208
12.6431 2.7761 -5.2794 -0.3211 0.7755 0.5436
11.2934 5.0421 -1.2933 -0.2012 0.4875 0.8496
4.7890 4.3483 8.6157 0.4350 -0.1549 0.8870
8.7482 5.2265 -6.5491 -0.6373 0.4893 0.5954
2.7038 -1.1649 -11.7475 -0.7218 0.5525 -0.4168
0.6693 -0.1112 11.6747 0.8584 -0.3039 0.4132
-5.7744 -6.3908 6.3320 0.7491 -0.2640 -0.6075
4.9996 5.7047 -7.9788 -0.8388 0.2958 0.4571
7.8917 -3.5275 7.4956 0.9045 0.3756 0.2020
5.8238 -5.7117 6.2891 0.9165 0.3801 -0.1244
9.3232 -4.4500 5.1612 0.8207 0.5649 0.0850
2.2711 8.1068 -0.0660 -0.4705 -0.1941 0.8608
3.5846 -6.3705 6.3975 0.9244 0.2741 -0.2651
3.1551 -2.5983 10.4892 0.9745 -0.0246 0.2229
4.6410 -7.1053 -5.0375 0.1679 0.7048 -0.6893
6.0727 -7.2349 1.7509 0.6903 0.5909 -0.4176
2.5058 -8.0828 -0.0221 0.5504 0.4717 -0.6889
6.1899 4.4496 7.7599 0.3929 -0.0526 0.9181
6.6908 -6.5859 3.5943 0.7935 0.5456 -0.2696
-8.0062 3.0001 9.6835 0.3612 -0.8717 0.3312
-9.4860 -4.2935 7.4066 0.6269 -0.5951 -0.5028
-4.8246 4.5652 9.5006 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30135
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.489
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0183632000
_diffrn_orient_matrix_UB_12      -0.0625976000
_diffrn_orient_matrix_UB_13      0.0718783000
_diffrn_orient_matrix_UB_21      0.0577870000
_diffrn_orient_matrix_UB_22      -0.0403676000
_diffrn_orient_matrix_UB_23      -0.0297313000
_diffrn_orient_matrix_UB_31      0.0361408000
_diffrn_orient_matrix_UB_32      0.0963363000
_diffrn_orient_matrix_UB_33      0.0342409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4890
_reflns_number_total             5157
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+10.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.94 and 0.06 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.33281 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.48847 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49818(2) 0.36163(2) 0.54641(2) 0.04442(10) Uani 1 1 d . . . . .
N1B N 0.4389(19) 0.394(4) 0.610(3) 0.038(3) Uani 0.057(5) 1 d G U P A 2
C1B C 0.381(2) 0.348(4) 0.607(3) 0.038(3) Uani 0.057(5) 1 d G U P A 2
H1B H 0.370650 0.290785 0.575552 0.045 Uiso 0.057(5) 1 calc R U P A 2
C2B C 0.3391(17) 0.388(4) 0.649(3) 0.037(3) Uani 0.057(5) 1 d G U P A 2
H2B H 0.300460 0.357641 0.646919 0.044 Uiso 0.057(5) 1 calc R U P A 2
C3B C 0.3548(19) 0.474(3) 0.696(2) 0.036(2) Uani 0.057(5) 1 d DG U P A 2
C4B C 0.413(2) 0.519(3) 0.6994(19) 0.038(3) Uani 0.057(5) 1 d G U P A 2
H4B H 0.422993 0.576583 0.730451 0.045 Uiso 0.057(5) 1 calc R U P A 2
C5B C 0.4546(16) 0.479(3) 0.657(2) 0.037(3) Uani 0.057(5) 1 d G U P A 2
H5B H 0.493184 0.509728 0.659085 0.045 Uiso 0.057(5) 1 calc R U P A 2
N2 N 0.57865(11) 0.34233(19) 0.49527(13) 0.0367(5) Uani 1 1 d . . . . .
C6A C 0.27284(13) 0.4589(2) 0.72513(16) 0.0359(6) Uani 0.943(5) 1 d D U P A 1
H6A H 0.236134 0.425949 0.706840 0.043 Uiso 0.943(5) 1 calc R U P A 1
C7A C 0.27372(14) 0.5188(2) 0.78522(17) 0.0342(6) Uani 0.943(5) 1 d D U P A 1
H7A H 0.310218 0.552857 0.803016 0.041 Uiso 0.943(5) 1 calc R U P A 1
C6B C 0.3115(17) 0.493(4) 0.751(2) 0.037(3) Uani 0.057(5) 1 d D U P A 2
H6B H 0.335296 0.503838 0.796668 0.045 Uiso 0.057(5) 1 calc R U P A 2
C7B C 0.2531(18) 0.500(4) 0.762(2) 0.037(4) Uani 0.057(5) 1 d D U P A 2
H7B H 0.225915 0.479332 0.720759 0.044 Uiso 0.057(5) 1 calc R U P A 2
C8 C 0.22112(12) 0.5350(2) 0.82539(16) 0.0369(6) Uani 1 1 d D . . . .
C9 C 0.16066(13) 0.5085(2) 0.79662(16) 0.0393(6) Uani 1 1 d . . . . .
H9 H 0.152046 0.480807 0.749229 0.047 Uiso 1 1 calc R U . . .
C10 C 0.11377(13) 0.5234(2) 0.83872(17) 0.0407(6) Uani 1 1 d . . . . .
H10 H 0.073746 0.505456 0.819674 0.049 Uiso 1 1 calc R U . . .
C11 C 0.12652(14) 0.5649(2) 0.90897(16) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.094998 0.574486 0.937184 0.050 Uiso 1 1 calc R U . . .
C12 C 0.18546(14) 0.5921(2) 0.93747(17) 0.0435(6) Uani 1 1 d . . . . .
H12 H 0.193632 0.619647 0.984911 0.052 Uiso 1 1 calc R U . . .
C13 C 0.23254(13) 0.5786(2) 0.89609(16) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.272149 0.598769 0.915342 0.050 Uiso 1 1 calc R U . . .
C14 C 0.58627(13) 0.2595(2) 0.45168(15) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.554617 0.210639 0.442515 0.045 Uiso 1 1 calc R U . . .
C15 C 0.63845(12) 0.2431(2) 0.41980(15) 0.0364(6) Uani 1 1 d . . . . .
H15 H 0.641248 0.184660 0.389681 0.044 Uiso 1 1 calc R U . . .
C16 C 0.68703(12) 0.3141(2) 0.43265(14) 0.0338(5) Uani 1 1 d . . . . .
C17 C 0.67981(12) 0.3987(2) 0.47960(16) 0.0379(6) Uani 1 1 d . . . . .
H17 H 0.711356 0.447354 0.490930 0.045 Uiso 1 1 calc R U . . .
C18 C 0.62636(13) 0.4102(2) 0.50906(16) 0.0386(6) Uani 1 1 d . . . . .
H18 H 0.622675 0.467446 0.540023 0.046 Uiso 1 1 calc R U . . .
C19 C 0.74289(12) 0.2962(2) 0.39977(15) 0.0368(6) Uani 1 1 d . . . . .
H19 H 0.744856 0.235711 0.371342 0.044 Uiso 1 1 calc R U . . .
C20 C 0.79110(13) 0.3605(2) 0.40771(16) 0.0370(6) Uani 1 1 d . . . . .
H20 H 0.787122 0.422208 0.434257 0.044 Uiso 1 1 calc R U . . .
C21 C 0.84951(12) 0.3462(2) 0.37991(15) 0.0352(5) Uani 1 1 d . . . . .
C22 C 0.86104(13) 0.2649(2) 0.33210(17) 0.0419(6) Uani 1 1 d . . . . .
H22 H 0.829751 0.218584 0.313944 0.050 Uiso 1 1 calc R U . . .
C23 C 0.91869(14) 0.2527(3) 0.31164(18) 0.0453(7) Uani 1 1 d . . . . .
H23 H 0.925806 0.198411 0.279686 0.054 Uiso 1 1 calc R U . . .
C24 C 0.96590(13) 0.3206(3) 0.33818(17) 0.0436(6) Uani 1 1 d . . . . .
H24 H 1.004786 0.310988 0.325050 0.052 Uiso 1 1 calc R U . . .
C25 C 0.95489(13) 0.4025(3) 0.38425(17) 0.0426(6) Uani 1 1 d . . . . .
H25 H 0.986396 0.448626 0.402014 0.051 Uiso 1 1 calc R U . . .
C26 C 0.89713(12) 0.4163(2) 0.40410(16) 0.0382(6) Uani 1 1 d . . . . .
H26 H 0.889867 0.473061 0.433990 0.046 Uiso 1 1 calc R U . . .
S1 S 0.39607(3) 0.24528(5) 0.40229(3) 0.03596(15) Uani 1 1 d . . . . .
F1 F 0.39294(11) 0.24906(17) 0.25896(10) 0.0637(6) Uani 1 1 d . . . . .
F2 F 0.45287(12) 0.13189(16) 0.31286(13) 0.0666(6) Uani 1 1 d . . . . .
F3 F 0.47901(11) 0.29476(19) 0.31967(12) 0.0697(6) Uani 1 1 d . . . . .
O1 O 0.34069(10) 0.1847(2) 0.38747(13) 0.0575(6) Uani 1 1 d . . . . .
O2 O 0.38827(13) 0.35750(18) 0.40571(15) 0.0599(7) Uani 1 1 d . . . . .
O3 O 0.44072(9) 0.20323(18) 0.46007(11) 0.0446(5) Uani 1 1 d . . . . .
C27 C 0.43225(15) 0.2288(2) 0.31936(16) 0.0424(6) Uani 1 1 d . . . . .
N1A N 0.42451(13) 0.4003(3) 0.60720(18) 0.0358(6) Uani 0.943(5) 1 d . U P A 1
C1A C 0.37150(17) 0.3466(3) 0.5942(2) 0.0390(8) Uani 0.943(5) 1 d . U P A 1
H1A H 0.367953 0.294212 0.558193 0.047 Uiso 0.943(5) 1 calc R U P A 1
C2A C 0.32214(16) 0.3647(2) 0.63090(19) 0.0380(7) Uani 0.943(5) 1 d . U P A 1
H2A H 0.286409 0.325521 0.618985 0.046 Uiso 0.943(5) 1 calc R U P A 1
C3A C 0.32550(14) 0.4413(2) 0.68580(15) 0.0336(6) Uani 0.943(5) 1 d D U P A 1
C4A C 0.38061(18) 0.4971(3) 0.69965(17) 0.0395(7) Uani 0.943(5) 1 d . U P A 1
H4A H 0.385395 0.549426 0.735707 0.047 Uiso 0.943(5) 1 calc R U P A 1
C5A C 0.42791(15) 0.4751(2) 0.66009(18) 0.0393(7) Uani 0.943(5) 1 d . U P A 1
H5A H 0.463983 0.513781 0.670395 0.047 Uiso 0.943(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.91(3) . ?
Ag1 N2 2.132(2) . ?
Ag1 O3 2.749(2) . ?
Ag1 N1A 2.150(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.51(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.341(4) . ?
N2 C18 1.354(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.334(4) . ?
C6A C3A 1.466(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.472(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.51(2) . ?
C8 C9 1.403(4) . ?
C8 C13 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 C17 1.396(4) . ?
C16 C19 1.462(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.330(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.460(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.398(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.434(2) . ?
S1 O2 1.433(2) . ?
S1 O3 1.442(2) . ?
S1 C27 1.823(3) . ?
F1 C27 1.330(4) . ?
F2 C27 1.319(3) . ?
F3 C27 1.325(4) . ?
N1A C1A 1.344(4) . ?
N1A C5A 1.349(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.376(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.391(4) . ?
C3A C4A 1.398(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.379(4) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 166.7(14) . . ?
N1B Ag1 O3 101.9(14) . . ?
N2 Ag1 O3 90.49(8) . . ?
N2 Ag1 N1A 171.28(10) . . ?
N1A Ag1 O3 98.23(9) . . ?
C1B N1B Ag1 126(3) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 114(3) . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 114(4) . . ?
C4B C3B C6B 124(4) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.13(19) . . ?
C14 N2 C18 116.6(2) . . ?
C18 N2 Ag1 121.16(19) . . ?
C7A C6A H6A 117.6 . . ?
C7A C6A C3A 124.8(3) . . ?
C3A C6A H6A 117.6 . . ?
C6A C7A H7A 117.6 . . ?
C6A C7A C8 124.7(3) . . ?
C8 C7A H7A 117.6 . . ?
C3B C6B H6B 107.2 . . ?
C7B C6B C3B 146(4) . . ?
C7B C6B H6B 107.2 . . ?
C6B C7B H7B 112.9 . . ?
C6B C7B C8 134(4) . . ?
C8 C7B H7B 112.9 . . ?
C9 C8 C7A 123.5(3) . . ?
C9 C8 C7B 99.3(18) . . ?
C13 C8 C7A 117.7(3) . . ?
C13 C8 C7B 142.0(19) . . ?
C13 C8 C9 118.7(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.5(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.6(2) . . ?
C15 C16 C19 120.2(2) . . ?
C17 C16 C19 123.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.8 . . ?
C20 C19 C16 124.5(3) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 116.0 . . ?
C19 C20 C21 128.0(3) . . ?
C21 C20 H20 116.0 . . ?
C22 C21 C20 123.8(3) . . ?
C22 C21 C26 118.1(3) . . ?
C26 C21 C20 118.1(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O3 114.64(14) . . ?
O1 S1 C27 103.96(14) . . ?
O2 S1 O1 115.68(17) . . ?
O2 S1 O3 114.05(15) . . ?
O2 S1 C27 102.63(15) . . ?
O3 S1 C27 103.63(13) . . ?
S1 O3 Ag1 111.41(12) . . ?
F1 C27 S1 111.1(2) . . ?
F2 C27 S1 112.2(2) . . ?
F2 C27 F1 107.2(2) . . ?
F2 C27 F3 107.9(3) . . ?
F3 C27 S1 110.8(2) . . ?
F3 C27 F1 107.3(2) . . ?
C1A N1A Ag1 119.6(2) . . ?
C1A N1A C5A 116.2(3) . . ?
C5A N1A Ag1 124.2(2) . . ?
N1A C1A H1A 118.1 . . ?
N1A C1A C2A 123.8(3) . . ?
C2A C1A H1A 118.1 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.2(3) . . ?
C3A C2A H2A 119.9 . . ?
C2A C3A C6A 119.7(3) . . ?
C2A C3A C4A 116.1(3) . . ?
C4A C3A C6A 124.2(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.3(3) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -171(4) . . . . ?
Ag1 N1B C5B C4B 172(4) . . . . ?
Ag1 N2 C14 C15 -177.9(2) . . . . ?
Ag1 N2 C18 C17 177.5(2) . . . . ?
Ag1 N1A C1A C2A 179.1(3) . . . . ?
Ag1 N1A C5A C4A -178.5(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -166(4) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -46(9) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -171(5) . . . . ?
C4B C3B C6B C7B 148(7) . . . . ?
C5B N1B C1B C2B 2(8) . . . . ?
N2 C14 C15 C16 0.5(4) . . . . ?
C6A C7A C8 C9 -14.4(4) . . . . ?
C6A C7A C8 C13 165.2(3) . . . . ?
C6A C3A C4A C5A 179.8(3) . . . . ?
C7A C6A C3A C2A 170.0(3) . . . . ?
C7A C6A C3A C4A -10.0(5) . . . . ?
C7A C8 C9 C10 178.2(3) . . . . ?
C7A C8 C13 C12 -177.6(3) . . . . ?
C6B C3B C4B C5B 165(4) . . . . ?
C6B C7B C8 C9 -174(6) . . . . ?
C6B C7B C8 C13 5(9) . . . . ?
C7B C8 C9 C10 178(2) . . . . ?
C7B C8 C13 C12 -176(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 2.1(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C8 -1.5(4) . . . . ?
C13 C8 C9 C10 -1.5(4) . . . . ?
C14 N2 C18 C17 1.4(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C16 C19 179.1(3) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 0.3(4) . . . . ?
C16 C19 C20 C21 176.8(3) . . . . ?
C17 C16 C19 C20 -3.6(4) . . . . ?
C18 N2 C14 C15 -1.8(4) . . . . ?
C19 C16 C17 C18 -179.4(3) . . . . ?
C19 C20 C21 C22 7.6(5) . . . . ?
C19 C20 C21 C26 -170.6(3) . . . . ?
C20 C21 C22 C23 -176.1(3) . . . . ?
C20 C21 C26 C25 175.2(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C21 C26 C25 -3.1(4) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 1.9(4) . . . . ?
C26 C21 C22 C23 2.1(4) . . . . ?
O1 S1 O3 Ag1 -140.95(13) . . . . ?
O1 S1 C27 F1 50.2(2) . . . . ?
O1 S1 C27 F2 -69.8(3) . . . . ?
O1 S1 C27 F3 169.5(2) . . . . ?
O2 S1 O3 Ag1 -4.33(18) . . . . ?
O2 S1 C27 F1 -70.7(2) . . . . ?
O2 S1 C27 F2 169.3(2) . . . . ?
O2 S1 C27 F3 48.6(3) . . . . ?
O3 S1 C27 F1 170.4(2) . . . . ?
O3 S1 C27 F2 50.3(3) . . . . ?
O3 S1 C27 F3 -70.4(2) . . . . ?
C27 S1 O3 Ag1 106.44(12) . . . . ?
N1A C1A C2A C3A -0.8(5) . . . . ?
C1A N1A C5A C4A 0.1(5) . . . . ?
C1A C2A C3A C6A -179.3(3) . . . . ?
C1A C2A C3A C4A 0.7(4) . . . . ?
C2A C3A C4A C5A -0.2(4) . . . . ?
C3A C6A C7A C8 -178.9(3) . . . . ?
C3A C4A C5A N1A -0.2(5) . . . . ?
C5A N1A C1A C2A 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_02_110_00
_database_code_depnum_ccdc_archive 'CCDC 2055932'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_hut20_101_02_110_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         24 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0143(2)
_cell_length_b                   12.60480(10)
_cell_length_c                   18.2550(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3420(10)
_cell_angle_gamma                90
_cell_volume                     5011.91(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31190
_cell_measurement_temperature    110.04(10)
_cell_measurement_theta_max      77.2070
_cell_measurement_theta_min      4.0360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
-13 -2 7 0.2014
-11 -3 -4 0.1464
6 -8 -1 0.0747
6 6 6 0.1214
8 6 4 0.1264
7 6 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 4 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 7 0.0976
6 -6 6 0.0810
9 -5 5 0.0996
3 8 0 0.1267
3 -6 6 0.0948
3 -3 10 0.1211
4 -7 -5 0.0833
6 -7 2 0.0703
2 -8 0 0.0807
6 4 8 0.1247
6 -7 3 0.0717
-8 3 10 0.1739
-10 -4 7 0.1851
-5 5 10 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.5914 6.4839 -0.1793 -0.5830 -0.7602 0.2867
-12.5203 -1.5127 6.7197 0.3541 -0.8546 -0.3797
-11.0983 -3.4503 -4.1586 -0.2760 -0.3620 -0.8904
5.6739 -7.5071 -0.9525 0.5152 0.6711 -0.5331
5.6550 5.9522 5.8936 0.1422 -0.1075 0.9840
8.3291 5.6067 4.1228 0.0854 0.1135 0.9899
7.2134 6.4494 3.2629 -0.0504 0.0401 0.9979
1.8226 -7.6806 3.5372 0.7791 0.3225 -0.5376
2.5109 -5.2545 -9.0462 -0.2664 0.6399 -0.7208
12.7201 2.6372 -5.3026 -0.3211 0.7755 0.5436
11.4647 4.8852 -1.3049 -0.2012 0.4875 0.8496
4.9641 4.2119 8.5935 0.4350 -0.1549 0.8870
8.9171 5.1368 -6.5237 -0.6373 0.4893 0.5954
2.6313 -1.1168 -11.7253 -0.7218 0.5525 -0.4168
0.6908 -0.1974 11.6228 0.8584 -0.3039 0.4132
-5.9900 -6.3336 6.2807 0.7491 -0.2640 -0.6075
5.1870 5.6711 -7.9228 -0.8388 0.2958 0.4571
7.7698 -3.6657 7.3901 0.9045 0.3756 0.2020
5.6207 -5.8066 6.1803 0.9165 0.3801 -0.1244
9.1603 -4.5876 5.0490 0.8207 0.5649 0.0850
2.5681 8.0462 -0.0054 -0.4705 -0.1941 0.8608
3.3597 -6.4347 6.2946 0.9244 0.2741 -0.2651
3.0794 -2.6990 10.4061 0.9745 -0.0246 0.2229
4.3620 -7.1039 -5.1065 0.1679 0.7048 -0.6893
5.8028 -7.2968 1.6454 0.6903 0.5909 -0.4176
2.2043 -8.0835 -0.1085 0.5504 0.4717 -0.6889
6.3652 4.3004 7.7344 0.3929 -0.0526 0.9181
6.4484 -6.6706 3.4837 0.7935 0.5456 -0.2696
-7.8648 3.0271 9.7153 0.3612 -0.8717 0.3312
-9.6176 -4.2038 7.3902 0.6269 -0.5951 -0.5028
-4.6292 4.5462 9.5297 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29078
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.587
_diffrn_reflns_theta_min         4.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0179485000
_diffrn_orient_matrix_UB_12      -0.0641557000
_diffrn_orient_matrix_UB_13      0.0716992000
_diffrn_orient_matrix_UB_21      0.0571348000
_diffrn_orient_matrix_UB_22      -0.0423725000
_diffrn_orient_matrix_UB_23      -0.0302662000
_diffrn_orient_matrix_UB_31      0.0376007000
_diffrn_orient_matrix_UB_32      0.0950037000
_diffrn_orient_matrix_UB_33      0.0349321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             5125
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+12.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.91 and 0.09 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.33471 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50059 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49814(2) 0.36025(2) 0.54606(2) 0.03359(9) Uani 1 1 d . . . . .
N1B N 0.4330(16) 0.396(3) 0.608(2) 0.030(3) Uani 0.092(5) 1 d G U P A 2
C1B C 0.3741(17) 0.354(3) 0.603(2) 0.030(3) Uani 0.092(5) 1 d G U P A 2
H1B H 0.361800 0.299501 0.569724 0.036 Uiso 0.092(5) 1 calc R U P A 2
C2B C 0.3335(12) 0.393(3) 0.6481(18) 0.028(2) Uani 0.092(5) 1 d G U P A 2
H2B H 0.294067 0.365382 0.644768 0.034 Uiso 0.092(5) 1 calc R U P A 2
C3B C 0.3518(13) 0.474(2) 0.6979(14) 0.028(2) Uani 0.092(5) 1 d DG U P A 2
C4B C 0.4107(14) 0.5162(18) 0.7028(13) 0.030(3) Uani 0.092(5) 1 d G U P A 2
H4B H 0.422955 0.570492 0.736210 0.036 Uiso 0.092(5) 1 calc R U P A 2
C5B C 0.4513(11) 0.477(3) 0.6579(19) 0.029(3) Uani 0.092(5) 1 d G U P A 2
H5B H 0.490690 0.504613 0.661167 0.035 Uiso 0.092(5) 1 calc R U P A 2
N2 N 0.57849(11) 0.34125(19) 0.49469(13) 0.0291(5) Uani 1 1 d . . . . .
C6A C 0.27258(14) 0.4595(2) 0.72483(16) 0.0287(7) Uani 0.908(5) 1 d D U P A 1
H6A H 0.235720 0.426489 0.706473 0.034 Uiso 0.908(5) 1 calc R U P A 1
C7A C 0.27383(14) 0.5198(2) 0.78512(17) 0.0270(6) Uani 0.908(5) 1 d D U P A 1
H7A H 0.310359 0.554181 0.803000 0.032 Uiso 0.908(5) 1 calc R U P A 1
C6B C 0.3106(11) 0.498(2) 0.7555(15) 0.028(2) Uani 0.092(5) 1 d D U P A 2
H6B H 0.332634 0.524316 0.798955 0.034 Uiso 0.092(5) 1 calc R U P A 2
C7B C 0.2508(13) 0.490(3) 0.7600(15) 0.030(3) Uani 0.092(5) 1 d D U P A 2
H7B H 0.225719 0.454796 0.722167 0.036 Uiso 0.092(5) 1 calc R U P A 2
C8 C 0.22106(13) 0.5354(2) 0.82511(16) 0.0327(6) Uani 1 1 d D . . . .
C9 C 0.16006(13) 0.5092(2) 0.79576(15) 0.0326(6) Uani 1 1 d . . . . .
H9 H 0.151283 0.481779 0.748093 0.039 Uiso 1 1 calc R U . . .
C10 C 0.11308(13) 0.5242(2) 0.83794(16) 0.0314(6) Uani 1 1 d . . . . .
H10 H 0.072898 0.506634 0.818723 0.038 Uiso 1 1 calc R U . . .
C11 C 0.12637(13) 0.5656(2) 0.90886(15) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.094964 0.575626 0.937176 0.039 Uiso 1 1 calc R U . . .
C12 C 0.18590(14) 0.5921(2) 0.93770(17) 0.0354(6) Uani 1 1 d . . . . .
H12 H 0.194425 0.619146 0.985493 0.043 Uiso 1 1 calc R U . . .
C13 C 0.23266(14) 0.5788(2) 0.89609(16) 0.0352(6) Uani 1 1 d . . . . .
H13 H 0.272403 0.598859 0.915459 0.042 Uiso 1 1 calc R U . . .
C14 C 0.58642(13) 0.2574(2) 0.45131(15) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.554955 0.207825 0.442322 0.036 Uiso 1 1 calc R U . . .
C15 C 0.63875(13) 0.2415(2) 0.41959(15) 0.0292(5) Uani 1 1 d . . . . .
H15 H 0.641649 0.182719 0.389492 0.035 Uiso 1 1 calc R U . . .
C16 C 0.68723(12) 0.3129(2) 0.43238(14) 0.0285(5) Uani 1 1 d . . . . .
C17 C 0.67975(13) 0.3983(2) 0.47918(16) 0.0307(6) Uani 1 1 d . . . . .
H17 H 0.711184 0.447591 0.490273 0.037 Uiso 1 1 calc R U . . .
C18 C 0.62639(13) 0.4098(2) 0.50875(15) 0.0302(6) Uani 1 1 d . . . . .
H18 H 0.622775 0.467185 0.539867 0.036 Uiso 1 1 calc R U . . .
C19 C 0.74312(13) 0.2952(2) 0.39928(15) 0.0297(5) Uani 1 1 d . . . . .
H19 H 0.745119 0.234486 0.370734 0.036 Uiso 1 1 calc R U . . .
C20 C 0.79130(14) 0.3603(2) 0.40740(16) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.787263 0.422305 0.433918 0.036 Uiso 1 1 calc R U . . .
C21 C 0.84984(13) 0.3459(2) 0.37951(15) 0.0282(5) Uani 1 1 d . . . . .
C22 C 0.86143(13) 0.2640(2) 0.33160(16) 0.0327(6) Uani 1 1 d . . . . .
H22 H 0.830099 0.217435 0.313287 0.039 Uiso 1 1 calc R U . . .
C23 C 0.91937(14) 0.2519(2) 0.31126(16) 0.0344(6) Uani 1 1 d . . . . .
H23 H 0.926568 0.197401 0.279265 0.041 Uiso 1 1 calc R U . . .
C24 C 0.96657(13) 0.3204(2) 0.33827(16) 0.0325(6) Uani 1 1 d . . . . .
H24 H 1.005577 0.310858 0.325461 0.039 Uiso 1 1 calc R U . . .
C25 C 0.95534(13) 0.4032(2) 0.38452(16) 0.0328(6) Uani 1 1 d . . . . .
H25 H 0.986748 0.449841 0.402345 0.039 Uiso 1 1 calc R U . . .
C26 C 0.89739(13) 0.4163(2) 0.40415(15) 0.0295(5) Uani 1 1 d . . . . .
H26 H 0.889996 0.473018 0.434246 0.035 Uiso 1 1 calc R U . . .
S1 S 0.39591(3) 0.24388(5) 0.40232(3) 0.02729(15) Uani 1 1 d . . . . .
F1 F 0.39262(10) 0.24863(15) 0.25822(9) 0.0466(5) Uani 1 1 d . . . . .
F2 F 0.45350(11) 0.13076(14) 0.31268(11) 0.0485(5) Uani 1 1 d . . . . .
F3 F 0.47904(10) 0.29496(17) 0.31986(10) 0.0502(5) Uani 1 1 d . . . . .
O1 O 0.34042(9) 0.1826(2) 0.38701(12) 0.0418(5) Uani 1 1 d . . . . .
O2 O 0.38779(12) 0.35671(17) 0.40595(13) 0.0433(5) Uani 1 1 d . . . . .
O3 O 0.44105(9) 0.20169(17) 0.46039(10) 0.0327(4) Uani 1 1 d . . . . .
C27 C 0.43224(14) 0.2281(2) 0.31910(15) 0.0329(6) Uani 1 1 d . . . . .
N1A N 0.42460(17) 0.4001(4) 0.6071(2) 0.0285(6) Uani 0.908(5) 1 d . U P A 1
C1A C 0.3716(2) 0.3461(4) 0.5937(3) 0.0307(7) Uani 0.908(5) 1 d . U P A 1
H1A H 0.368112 0.293550 0.557540 0.037 Uiso 0.908(5) 1 calc R U P A 1
C2A C 0.32192(17) 0.3639(3) 0.6306(2) 0.0299(7) Uani 0.908(5) 1 d . U P A 1
H2A H 0.286268 0.324154 0.618768 0.036 Uiso 0.908(5) 1 calc R U P A 1
C3A C 0.32529(15) 0.4416(3) 0.68544(16) 0.0266(7) Uani 0.908(5) 1 d D U P A 1
C4A C 0.3809(2) 0.4978(3) 0.69965(18) 0.0310(7) Uani 0.908(5) 1 d . U P A 1
H4A H 0.385840 0.550171 0.735906 0.037 Uiso 0.908(5) 1 calc R U P A 1
C5A C 0.42820(16) 0.4755(3) 0.6599(2) 0.0297(7) Uani 0.908(5) 1 d . U P A 1
H5A H 0.464321 0.514397 0.670149 0.036 Uiso 0.908(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 2.00(2) . ?
Ag1 N2 2.132(2) . ?
Ag1 O3 2.729(2) . ?
Ag1 N1A 2.154(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.51(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.347(4) . ?
N2 C18 1.359(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.334(4) . ?
C6A C3A 1.469(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.472(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.34(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.55(2) . ?
C8 C9 1.411(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 C17 1.399(4) . ?
C16 C19 1.464(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.333(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.464(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.438(2) . ?
S1 O2 1.436(2) . ?
S1 O3 1.445(2) . ?
S1 C27 1.828(3) . ?
F1 C27 1.335(3) . ?
F2 C27 1.324(3) . ?
F3 C27 1.330(4) . ?
N1A C1A 1.342(4) . ?
N1A C5A 1.347(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.384(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.395(4) . ?
C3A C4A 1.405(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.382(5) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 169.1(10) . . ?
N1B Ag1 O3 100.3(10) . . ?
N2 Ag1 O3 90.46(8) . . ?
N2 Ag1 N1A 170.93(12) . . ?
N1A Ag1 O3 98.58(11) . . ?
C1B N1B Ag1 128.2(19) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 111.7(19) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 117(2) . . ?
C4B C3B C6B 122(2) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.23(19) . . ?
C14 N2 C18 116.5(2) . . ?
C18 N2 Ag1 121.06(19) . . ?
C7A C6A H6A 117.7 . . ?
C7A C6A C3A 124.6(3) . . ?
C3A C6A H6A 117.7 . . ?
C6A C7A H7A 117.9 . . ?
C6A C7A C8 124.2(3) . . ?
C8 C7A H7A 117.9 . . ?
C3B C6B H6B 111.8 . . ?
C7B C6B C3B 136(3) . . ?
C7B C6B H6B 111.8 . . ?
C6B C7B H7B 118.3 . . ?
C6B C7B C8 123(2) . . ?
C8 C7B H7B 118.3 . . ?
C9 C8 C7A 123.8(3) . . ?
C9 C8 C7B 96.1(12) . . ?
C13 C8 C7A 117.5(3) . . ?
C13 C8 C7B 144.8(12) . . ?
C13 C8 C9 118.7(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.3(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 123.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 123.0(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.9 . . ?
C20 C19 C16 124.2(3) . . ?
C20 C19 H19 117.9 . . ?
C19 C20 H20 116.2 . . ?
C19 C20 C21 127.7(3) . . ?
C21 C20 H20 116.2 . . ?
C22 C21 C20 124.0(3) . . ?
C26 C21 C20 117.7(2) . . ?
C26 C21 C22 118.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O3 114.80(13) . . ?
O1 S1 C27 103.98(13) . . ?
O2 S1 O1 115.66(15) . . ?
O2 S1 O3 114.05(13) . . ?
O2 S1 C27 102.64(14) . . ?
O3 S1 C27 103.43(13) . . ?
S1 O3 Ag1 111.18(11) . . ?
F1 C27 S1 111.0(2) . . ?
F2 C27 S1 112.2(2) . . ?
F2 C27 F1 107.6(2) . . ?
F2 C27 F3 107.8(3) . . ?
F3 C27 S1 110.72(19) . . ?
F3 C27 F1 107.3(2) . . ?
C1A N1A Ag1 119.0(3) . . ?
C1A N1A C5A 116.6(3) . . ?
C5A N1A Ag1 124.3(3) . . ?
N1A C1A H1A 118.1 . . ?
N1A C1A C2A 123.8(3) . . ?
C2A C1A H1A 118.1 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0(3) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C6A 119.7(3) . . ?
C2A C3A C4A 116.1(3) . . ?
C4A C3A C6A 124.1(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.3(3) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -176(4) . . . . ?
Ag1 N1B C5B C4B 176(3) . . . . ?
Ag1 N2 C14 C15 -177.7(2) . . . . ?
Ag1 N2 C18 C17 177.5(2) . . . . ?
Ag1 N1A C1A C2A 178.9(4) . . . . ?
Ag1 N1A C5A C4A -178.3(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -168(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -29(5) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -171(3) . . . . ?
C4B C3B C6B C7B 163(3) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.9(4) . . . . ?
C6A C7A C8 C9 -15.1(4) . . . . ?
C6A C7A C8 C13 165.0(3) . . . . ?
C6A C3A C4A C5A 179.8(3) . . . . ?
C7A C6A C3A C2A 169.6(3) . . . . ?
C7A C6A C3A C4A -9.8(5) . . . . ?
C7A C8 C9 C10 178.5(3) . . . . ?
C7A C8 C13 C12 -177.7(3) . . . . ?
C6B C3B C4B C5B 167(3) . . . . ?
C6B C7B C8 C9 176(3) . . . . ?
C6B C7B C8 C13 -12(4) . . . . ?
C7B C8 C9 C10 173.3(12) . . . . ?
C7B C8 C13 C12 -169(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 2.4(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C8 -1.9(4) . . . . ?
C13 C8 C9 C10 -1.6(4) . . . . ?
C14 N2 C18 C17 2.1(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C19 179.3(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C19 C20 178.7(3) . . . . ?
C16 C17 C18 N2 -0.3(4) . . . . ?
C16 C19 C20 C21 176.6(3) . . . . ?
C17 C16 C19 C20 -3.1(4) . . . . ?
C18 N2 C14 C15 -2.4(4) . . . . ?
C19 C16 C17 C18 -179.5(3) . . . . ?
C19 C20 C21 C22 7.6(5) . . . . ?
C19 C20 C21 C26 -170.4(3) . . . . ?
C20 C21 C22 C23 -176.0(3) . . . . ?
C20 C21 C26 C25 175.3(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C21 C26 C25 -2.8(4) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 1.5(4) . . . . ?
C26 C21 C22 C23 2.0(4) . . . . ?
O1 S1 O3 Ag1 -141.31(12) . . . . ?
O1 S1 C27 F1 50.3(2) . . . . ?
O1 S1 C27 F2 -70.2(2) . . . . ?
O1 S1 C27 F3 169.4(2) . . . . ?
O2 S1 O3 Ag1 -4.55(17) . . . . ?
O2 S1 C27 F1 -70.6(2) . . . . ?
O2 S1 C27 F2 168.9(2) . . . . ?
O2 S1 C27 F3 48.5(2) . . . . ?
O3 S1 C27 F1 170.58(19) . . . . ?
O3 S1 C27 F2 50.1(2) . . . . ?
O3 S1 C27 F3 -70.4(2) . . . . ?
C27 S1 O3 Ag1 106.11(12) . . . . ?
N1A C1A C2A C3A -0.3(5) . . . . ?
C1A N1A C5A C4A 0.3(5) . . . . ?
C1A C2A C3A C6A -179.4(3) . . . . ?
C1A C2A C3A C4A 0.0(5) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C3A C6A C7A C8 -178.6(3) . . . . ?
C3A C4A C5A N1A -0.6(5) . . . . ?
C5A N1A C1A C2A 0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.168
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_03_130_00
_database_code_depnum_ccdc_archive 'CCDC 2055933'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_hut20_101_03_130_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         10 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0261(2)
_cell_length_b                   12.61900(10)
_cell_length_c                   18.2707(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2460(10)
_cell_angle_gamma                90
_cell_volume                     5025.79(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31647
_cell_measurement_temperature    130.03(10)
_cell_measurement_theta_max      77.2630
_cell_measurement_theta_min      4.0290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
-13 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
6 6 6 0.1214
8 6 4 0.1264
7 6 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 4 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 7 0.0976
6 -6 6 0.0810
9 -5 5 0.0996
2 8 0 0.1267
3 -6 6 0.0948
3 -3 10 0.1211
4 -7 -5 0.0833
6 -7 2 0.0703
2 -8 0 0.0807
6 4 8 0.1247
7 -7 4 0.0717
-8 3 10 0.1739
-10 -4 7 0.1851
-5 5 10 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.6653 6.4550 -0.2298 -0.5830 -0.7602 0.2867
-12.5328 -1.5425 6.6951 0.3541 -0.8546 -0.3797
-11.0583 -3.5054 -4.1867 -0.2760 -0.3620 -0.8904
5.7597 -7.4928 -0.9090 0.5152 0.6711 -0.5331
5.5798 5.9929 5.8980 0.1422 -0.1075 0.9840
8.2645 5.6525 4.1345 0.0854 0.1135 0.9899
7.1415 6.4892 3.2668 -0.0504 0.0401 0.9979
1.8946 -7.6688 3.5754 0.7791 0.3225 -0.5376
2.5938 -5.2727 -9.0319 -0.2664 0.6399 -0.7208
12.7169 2.6723 -5.2796 -0.3211 0.7755 0.5436
11.4255 4.9277 -1.2883 -0.2012 0.4875 0.8496
4.8989 4.2563 8.6058 0.4350 -0.1549 0.8870
8.8883 5.1558 -6.5232 -0.6373 0.4893 0.5954
2.6785 -1.1393 -11.7292 -0.7218 0.5525 -0.4168
0.6602 -0.1635 11.6416 0.8584 -0.3039 0.4132
-5.9457 -6.3429 6.2934 0.7491 -0.2640 -0.6075
5.1538 5.6726 -7.9378 -0.8388 0.2958 0.4571
7.7929 -3.6187 7.4379 0.9045 0.3756 0.2020
5.6682 -5.7722 6.2273 0.9165 0.3801 -0.1244
9.2009 -4.5422 5.1011 0.8207 0.5649 0.0850
2.4854 8.0607 -0.0263 -0.4705 -0.1941 0.8608
3.4119 -6.4088 6.3369 0.9244 0.2741 -0.2651
3.0803 -2.6609 10.4398 0.9745 -0.0246 0.2229
4.4545 -7.1055 -5.0743 0.1679 0.7048 -0.6893
5.8791 -7.2748 1.6921 0.6903 0.5909 -0.4176
2.2913 -8.0802 -0.0726 0.5504 0.4717 -0.6889
6.3026 4.3479 7.7496 0.3929 -0.0526 0.9181
6.5133 -6.6409 3.5327 0.7935 0.5456 -0.2696
-7.9302 3.0256 9.6932 0.3612 -0.8717 0.3312
-9.6016 -4.2224 7.3854 0.6269 -0.5951 -0.5028
-4.7076 4.5573 9.5120 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33089
_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         77.561
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.03(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     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0179497000
_diffrn_orient_matrix_UB_12      -0.0636710000
_diffrn_orient_matrix_UB_13      0.0718238000
_diffrn_orient_matrix_UB_21      0.0573439000
_diffrn_orient_matrix_UB_22      -0.0418525000
_diffrn_orient_matrix_UB_23      -0.0299479000
_diffrn_orient_matrix_UB_31      0.0371054000
_diffrn_orient_matrix_UB_32      0.0954622000
_diffrn_orient_matrix_UB_33      0.0347320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5002
_reflns_number_total             5220
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.036
_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)+(0.0492P)²+10.4986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.91 and 0.09 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.33555 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50101 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49813(2) 0.36048(2) 0.54609(2) 0.03738(9) Uani 1 1 d . . . . .
N1B N 0.4350(14) 0.395(3) 0.609(2) 0.033(3) Uani 0.094(5) 1 d G U P A 2
C1B C 0.3770(15) 0.350(3) 0.605(2) 0.033(3) Uani 0.094(5) 1 d G U P A 2
H1B H 0.365667 0.295133 0.571838 0.039 Uiso 0.094(5) 1 calc R U P A 2
C2B C 0.3359(11) 0.388(2) 0.6494(17) 0.031(2) Uani 0.094(5) 1 d G U P A 2
H2B H 0.297076 0.358380 0.646688 0.038 Uiso 0.094(5) 1 calc R U P A 2
C3B C 0.3528(12) 0.471(2) 0.6984(12) 0.029(2) Uani 0.094(5) 1 d DG U P A 2
C4B C 0.4109(13) 0.5159(16) 0.7024(12) 0.031(3) Uani 0.094(5) 1 d G U P A 2
H4B H 0.422216 0.571229 0.735173 0.038 Uiso 0.094(5) 1 calc R U P A 2
C5B C 0.4520(10) 0.478(2) 0.6576(16) 0.031(3) Uani 0.094(5) 1 d G U P A 2
H5B H 0.490808 0.507983 0.660323 0.037 Uiso 0.094(5) 1 calc R U P A 2
N2 N 0.57877(10) 0.34154(18) 0.49493(12) 0.0313(4) Uani 1 1 d . . . . .
C6A C 0.27262(13) 0.4593(2) 0.72478(16) 0.0310(6) Uani 0.906(5) 1 d D U P A 1
H6A H 0.235804 0.426501 0.706298 0.037 Uiso 0.906(5) 1 calc R U P A 1
C7A C 0.27372(14) 0.5196(2) 0.78519(16) 0.0296(6) Uani 0.906(5) 1 d D U P A 1
H7A H 0.310209 0.553804 0.803181 0.036 Uiso 0.906(5) 1 calc R U P A 1
C6B C 0.3110(10) 0.498(2) 0.7547(14) 0.031(2) Uani 0.094(5) 1 d D U P A 2
H6B H 0.332791 0.528733 0.796819 0.037 Uiso 0.094(5) 1 calc R U P A 2
C7B C 0.2515(12) 0.490(2) 0.7604(15) 0.033(3) Uani 0.094(5) 1 d D U P A 2
H7B H 0.226582 0.454236 0.722942 0.040 Uiso 0.094(5) 1 calc R U P A 2
C8 C 0.22090(12) 0.5351(2) 0.82502(15) 0.0348(6) Uani 1 1 d D . . . .
C9 C 0.16007(13) 0.5089(2) 0.79603(15) 0.0355(6) Uani 1 1 d . . . . .
H9 H 0.151284 0.481358 0.748480 0.043 Uiso 1 1 calc R U . . .
C10 C 0.11331(12) 0.5240(2) 0.83811(15) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.073158 0.506521 0.818923 0.042 Uiso 1 1 calc R U . . .
C11 C 0.12647(13) 0.5653(2) 0.90896(15) 0.0358(6) Uani 1 1 d . . . . .
H11 H 0.095053 0.575038 0.937309 0.043 Uiso 1 1 calc R U . . .
C12 C 0.18586(14) 0.5921(2) 0.93763(16) 0.0386(6) Uani 1 1 d . . . . .
H12 H 0.194317 0.619468 0.985271 0.046 Uiso 1 1 calc R U . . .
C13 C 0.23258(13) 0.5785(2) 0.89607(16) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.272324 0.598340 0.915378 0.046 Uiso 1 1 calc R U . . .
C14 C 0.58655(12) 0.2580(2) 0.45141(14) 0.0328(5) Uani 1 1 d . . . . .
H14 H 0.555033 0.208633 0.442424 0.039 Uiso 1 1 calc R U . . .
C15 C 0.63875(12) 0.2419(2) 0.41951(14) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.641619 0.183389 0.389283 0.039 Uiso 1 1 calc R U . . .
C16 C 0.68723(12) 0.3134(2) 0.43253(14) 0.0306(5) Uani 1 1 d . . . . .
C17 C 0.67972(12) 0.3986(2) 0.47934(15) 0.0333(5) Uani 1 1 d . . . . .
H17 H 0.711113 0.447792 0.490494 0.040 Uiso 1 1 calc R U . . .
C18 C 0.62633(12) 0.4098(2) 0.50884(14) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.622607 0.467120 0.539898 0.040 Uiso 1 1 calc R U . . .
C19 C 0.74301(12) 0.2956(2) 0.39944(14) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.744916 0.235113 0.370812 0.039 Uiso 1 1 calc R U . . .
C20 C 0.79137(13) 0.3605(2) 0.40759(15) 0.0322(5) Uani 1 1 d . . . . .
H20 H 0.787453 0.422297 0.434265 0.039 Uiso 1 1 calc R U . . .
C21 C 0.84980(12) 0.3461(2) 0.37959(14) 0.0312(5) Uani 1 1 d . . . . .
C22 C 0.86141(12) 0.2643(2) 0.33174(15) 0.0361(6) Uani 1 1 d . . . . .
H22 H 0.830134 0.217795 0.313486 0.043 Uiso 1 1 calc R U . . .
C23 C 0.91910(13) 0.2524(2) 0.31145(16) 0.0378(6) Uani 1 1 d . . . . .
H23 H 0.926253 0.197996 0.279414 0.045 Uiso 1 1 calc R U . . .
C24 C 0.96640(12) 0.3206(2) 0.33833(15) 0.0360(6) Uani 1 1 d . . . . .
H24 H 1.005354 0.311053 0.325377 0.043 Uiso 1 1 calc R U . . .
C25 C 0.95521(12) 0.4028(2) 0.38456(15) 0.0358(6) Uani 1 1 d . . . . .
H25 H 0.986702 0.449145 0.402474 0.043 Uiso 1 1 calc R U . . .
C26 C 0.89728(12) 0.4165(2) 0.40431(14) 0.0326(5) Uani 1 1 d . . . . .
H26 H 0.889930 0.473241 0.434348 0.039 Uiso 1 1 calc R U . . .
S1 S 0.39596(3) 0.24424(5) 0.40233(3) 0.03031(14) Uani 1 1 d . . . . .
F1 F 0.39278(10) 0.24873(15) 0.25853(9) 0.0523(5) Uani 1 1 d . . . . .
F2 F 0.45337(11) 0.13104(14) 0.31275(11) 0.0549(5) Uani 1 1 d . . . . .
F3 F 0.47911(10) 0.29497(17) 0.31991(10) 0.0566(5) Uani 1 1 d . . . . .
O1 O 0.34050(9) 0.1831(2) 0.38705(12) 0.0472(5) Uani 1 1 d . . . . .
O2 O 0.38790(12) 0.35681(17) 0.40602(13) 0.0493(6) Uani 1 1 d . . . . .
O3 O 0.44089(8) 0.20203(16) 0.46032(10) 0.0366(4) Uani 1 1 d . . . . .
C27 C 0.43218(14) 0.2285(2) 0.31912(14) 0.0359(6) Uani 1 1 d . . . . .
N1A N 0.42447(15) 0.4000(3) 0.6071(2) 0.0307(6) Uani 0.906(5) 1 d . U P A 1
C1A C 0.3713(2) 0.3465(4) 0.5939(2) 0.0334(7) Uani 0.906(5) 1 d . U P A 1
H1A H 0.367546 0.294285 0.557547 0.040 Uiso 0.906(5) 1 calc R U P A 1
C2A C 0.32210(16) 0.3642(3) 0.63067(19) 0.0322(7) Uani 0.906(5) 1 d . U P A 1
H2A H 0.286461 0.324494 0.618896 0.039 Uiso 0.906(5) 1 calc R U P A 1
C3A C 0.32537(15) 0.4414(2) 0.68560(15) 0.0289(6) Uani 0.906(5) 1 d D U P A 1
C4A C 0.38080(19) 0.4978(2) 0.69966(17) 0.0327(7) Uani 0.906(5) 1 d . U P A 1
H4A H 0.385641 0.550316 0.735703 0.039 Uiso 0.906(5) 1 calc R U P A 1
C5A C 0.42814(16) 0.4753(3) 0.66003(19) 0.0329(6) Uani 0.906(5) 1 d . U P A 1
H5A H 0.464319 0.513877 0.670328 0.040 Uiso 0.906(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.971(18) . ?
Ag1 N2 2.136(2) . ?
Ag1 O3 2.734(2) . ?
Ag1 N1A 2.155(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.516(19) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.346(4) . ?
N2 C18 1.352(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.338(4) . ?
C6A C3A 1.467(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.471(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.55(2) . ?
C8 C9 1.408(4) . ?
C8 C13 1.398(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 C17 1.398(4) . ?
C16 C19 1.462(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.335(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.463(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.438(2) . ?
S1 O2 1.434(2) . ?
S1 O3 1.4439(19) . ?
S1 C27 1.826(3) . ?
F1 C27 1.330(3) . ?
F2 C27 1.327(3) . ?
F3 C27 1.330(3) . ?
N1A C1A 1.344(4) . ?
N1A C5A 1.349(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.373(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.393(4) . ?
C3A C4A 1.404(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.382(4) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 168.0(9) . . ?
N1B Ag1 O3 100.9(9) . . ?
N2 Ag1 O3 90.65(7) . . ?
N2 Ag1 N1A 170.92(11) . . ?
N1A Ag1 O3 98.41(10) . . ?
C1B N1B Ag1 126.7(17) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 113.2(17) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 118(2) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 121(2) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.04(18) . . ?
C14 N2 C18 116.7(2) . . ?
C18 N2 Ag1 121.13(18) . . ?
C7A C6A H6A 117.7 . . ?
C7A C6A C3A 124.7(3) . . ?
C3A C6A H6A 117.7 . . ?
C6A C7A H7A 117.9 . . ?
C6A C7A C8 124.2(3) . . ?
C8 C7A H7A 117.9 . . ?
C3B C6B H6B 111.3 . . ?
C7B C6B C3B 137(2) . . ?
C7B C6B H6B 111.3 . . ?
C6B C7B H7B 117.6 . . ?
C6B C7B C8 125(2) . . ?
C8 C7B H7B 117.6 . . ?
C9 C8 C7A 124.1(3) . . ?
C9 C8 C7B 97.0(12) . . ?
C13 C8 C7A 117.3(3) . . ?
C13 C8 C7B 144.0(12) . . ?
C13 C8 C9 118.7(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.4(2) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.6(2) . . ?
C15 C16 C19 120.0(2) . . ?
C17 C16 C19 123.4(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.1(2) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.8 . . ?
C20 C19 C16 124.3(2) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 116.1 . . ?
C19 C20 C21 127.8(3) . . ?
C21 C20 H20 116.1 . . ?
C22 C21 C20 124.0(2) . . ?
C26 C21 C20 117.6(2) . . ?
C26 C21 C22 118.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
O1 S1 O3 114.72(13) . . ?
O1 S1 C27 103.90(13) . . ?
O2 S1 O1 115.68(15) . . ?
O2 S1 O3 114.04(13) . . ?
O2 S1 C27 102.61(14) . . ?
O3 S1 C27 103.62(12) . . ?
S1 O3 Ag1 111.22(11) . . ?
F1 C27 S1 111.2(2) . . ?
F2 C27 S1 112.02(19) . . ?
F2 C27 F1 107.5(2) . . ?
F2 C27 F3 107.6(3) . . ?
F3 C27 S1 110.75(18) . . ?
F3 C27 F1 107.6(2) . . ?
C1A N1A Ag1 119.5(2) . . ?
C1A N1A C5A 116.4(3) . . ?
C5A N1A Ag1 124.2(3) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 124.0(3) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.3(3) . . ?
C3A C2A H2A 119.9 . . ?
C2A C3A C6A 119.8(3) . . ?
C2A C3A C4A 116.1(3) . . ?
C4A C3A C6A 124.1(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.1(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.2(3) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -176(3) . . . . ?
Ag1 N1B C5B C4B 176(3) . . . . ?
Ag1 N2 C14 C15 -177.96(19) . . . . ?
Ag1 N2 C18 C17 177.6(2) . . . . ?
Ag1 N1A C1A C2A 178.7(4) . . . . ?
Ag1 N1A C5A C4A -178.5(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -170(2) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -27(4) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -174(3) . . . . ?
C4B C3B C6B C7B 163(3) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.9(4) . . . . ?
C6A C7A C8 C9 -14.8(4) . . . . ?
C6A C7A C8 C13 165.0(3) . . . . ?
C6A C3A C4A C5A 179.9(3) . . . . ?
C7A C6A C3A C2A 169.7(3) . . . . ?
C7A C6A C3A C4A -10.2(5) . . . . ?
C7A C8 C9 C10 178.5(3) . . . . ?
C7A C8 C13 C12 -177.8(3) . . . . ?
C6B C3B C4B C5B 170(3) . . . . ?
C6B C7B C8 C9 175(3) . . . . ?
C6B C7B C8 C13 -12(4) . . . . ?
C7B C8 C9 C10 173.4(12) . . . . ?
C7B C8 C13 C12 -169(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C8 -1.5(4) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C14 N2 C18 C17 1.8(4) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C14 C15 C16 C19 179.2(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C19 C20 178.7(3) . . . . ?
C16 C17 C18 N2 -0.1(4) . . . . ?
C16 C19 C20 C21 176.7(2) . . . . ?
C17 C16 C19 C20 -3.0(4) . . . . ?
C18 N2 C14 C15 -2.2(4) . . . . ?
C19 C16 C17 C18 -179.5(2) . . . . ?
C19 C20 C21 C22 7.3(4) . . . . ?
C19 C20 C21 C26 -170.5(3) . . . . ?
C20 C21 C22 C23 -176.0(3) . . . . ?
C20 C21 C26 C25 175.1(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C21 C26 C25 -2.9(4) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C21 1.7(4) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
O1 S1 O3 Ag1 -141.36(12) . . . . ?
O1 S1 C27 F1 50.1(2) . . . . ?
O1 S1 C27 F2 -70.2(2) . . . . ?
O1 S1 C27 F3 169.6(2) . . . . ?
O2 S1 O3 Ag1 -4.67(16) . . . . ?
O2 S1 C27 F1 -70.7(2) . . . . ?
O2 S1 C27 F2 169.0(2) . . . . ?
O2 S1 C27 F3 48.8(2) . . . . ?
O3 S1 C27 F1 170.33(19) . . . . ?
O3 S1 C27 F2 50.0(2) . . . . ?
O3 S1 C27 F3 -70.1(2) . . . . ?
C27 S1 O3 Ag1 106.07(12) . . . . ?
N1A C1A C2A C3A -0.1(5) . . . . ?
C1A N1A C5A C4A 0.3(4) . . . . ?
C1A C2A C3A C6A -179.8(3) . . . . ?
C1A C2A C3A C4A 0.2(4) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C3A C6A C7A C8 -178.6(3) . . . . ?
C3A C4A C5A N1A -0.2(5) . . . . ?
C5A N1A C1A C2A -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.153
_oxdiff_exptl_absorpt_empirical_full_min 0.430
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_04_150_00
_database_code_depnum_ccdc_archive 'CCDC 2055934'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_hut20_101_04_150_00 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.20 Report
RESPONSE: The residual density about the silver atom was slightly larger
          at this temperature than for the data collected at 130K and 190K.
;
_vrf_PLAT911_hut20_101_04_150_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT971_hut20_101_04_150_00 
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Ag1             1.52 eA-3  
RESPONSE: The residual density about the silver atom was slightly larger
          at this temperature than for the data collected at 130K and 190K.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0352(2)
_cell_length_b                   12.63540(10)
_cell_length_c                   18.28730(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1460(10)
_cell_angle_gamma                90
_cell_volume                     5040.24(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32936
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      77.3070
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.676
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
-13 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
6 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 4 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 7 0.0976
6 -6 6 0.0810
9 -5 5 0.0996
2 8 0 0.1267
3 -6 6 0.0948
3 -3 10 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
2 -8 0 0.0807
6 4 8 0.1247
7 -7 4 0.0717
-8 3 10 0.1739
-10 -4 7 0.1851
-5 5 10 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.7087 6.4437 -0.2664 -0.5830 -0.7602 0.2867
-12.5306 -1.5629 6.6809 0.3541 -0.8546 -0.3797
-11.0334 -3.5416 -4.2069 -0.2760 -0.3620 -0.8904
5.8105 -7.4913 -0.8774 0.5152 0.6711 -0.5331
5.5362 6.0227 5.9018 0.1422 -0.1075 0.9840
8.2251 5.6853 4.1427 0.0854 0.1135 0.9899
7.0973 6.5193 3.2692 -0.0504 0.0401 0.9979
1.9419 -7.6695 3.6050 0.7791 0.3225 -0.5376
2.6368 -5.2877 -9.0241 -0.2664 0.6399 -0.7208
12.7061 2.6969 -5.2661 -0.3211 0.7755 0.5436
11.3962 4.9585 -1.2785 -0.2012 0.4875 0.8496
4.8641 4.2863 8.6164 0.4350 -0.1549 0.8870
8.8618 5.1731 -6.5265 -0.6373 0.4893 0.5954
2.6968 -1.1525 -11.7359 -0.7218 0.5525 -0.4168
0.6510 -0.1445 11.6590 0.8584 -0.3039 0.4132
-5.9108 -6.3555 6.3059 0.7491 -0.2640 -0.6075
5.1246 5.6800 -7.9525 -0.8388 0.2958 0.4571
7.8112 -3.5946 7.4745 0.9045 0.3756 0.2020
5.7013 -5.7577 6.2635 0.9165 0.3801 -0.1244
9.2275 -4.5197 5.1403 0.8207 0.5649 0.0850
2.4330 8.0773 -0.0427 -0.4705 -0.1941 0.8608
3.4487 -6.4002 6.3701 0.9244 0.2741 -0.2651
3.0888 -2.6417 10.4676 0.9745 -0.0246 0.2229
4.5062 -7.1128 -5.0522 0.1679 0.7048 -0.6893
5.9261 -7.2688 1.7269 0.6903 0.5909 -0.4176
2.3446 -8.0862 -0.0459 0.5504 0.4717 -0.6889
6.2682 4.3799 7.7619 0.3929 -0.0526 0.9181
6.5546 -6.6298 3.5696 0.7935 0.5456 -0.2696
-7.9599 3.0264 9.6806 0.3612 -0.8717 0.3312
-9.5821 -4.2388 7.3857 0.6269 -0.5951 -0.5028
-4.7467 4.5672 9.5021 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33921
_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         77.423
_diffrn_reflns_theta_min         4.043
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(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     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0179342000
_diffrn_orient_matrix_UB_12      -0.0632730000
_diffrn_orient_matrix_UB_13      0.0718401000
_diffrn_orient_matrix_UB_21      0.0574943000
_diffrn_orient_matrix_UB_22      -0.0415001000
_diffrn_orient_matrix_UB_23      -0.0297938000
_diffrn_orient_matrix_UB_31      0.0368067000
_diffrn_orient_matrix_UB_32      0.0956657000
_diffrn_orient_matrix_UB_33      0.0345736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5004
_reflns_number_total             5242
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+10.9679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.91 and 0.09 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.33248 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50283 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49814(2) 0.36079(2) 0.54617(2) 0.04135(9) Uani 1 1 d . . . . .
N1B N 0.4366(14) 0.395(3) 0.610(2) 0.036(3) Uani 0.088(5) 1 d G U P A 2
C1B C 0.3787(16) 0.350(3) 0.606(2) 0.035(3) Uani 0.088(5) 1 d G U P A 2
H1B H 0.367843 0.294000 0.573467 0.042 Uiso 0.088(5) 1 calc R U P A 2
C2B C 0.3371(12) 0.389(2) 0.6495(18) 0.034(2) Uani 0.088(5) 1 d G U P A 2
H2B H 0.298340 0.358325 0.646725 0.041 Uiso 0.088(5) 1 calc R U P A 2
C3B C 0.3533(13) 0.473(2) 0.6975(14) 0.032(2) Uani 0.088(5) 1 d DG U P A 2
C4B C 0.4111(14) 0.5178(18) 0.7016(13) 0.034(3) Uani 0.088(5) 1 d G U P A 2
H4B H 0.421983 0.573957 0.733679 0.041 Uiso 0.088(5) 1 calc R U P A 2
C5B C 0.4528(11) 0.479(2) 0.6577(17) 0.034(3) Uani 0.088(5) 1 d G U P A 2
H5B H 0.491487 0.509633 0.660422 0.041 Uiso 0.088(5) 1 calc R U P A 2
N2 N 0.57874(11) 0.34192(18) 0.49505(13) 0.0344(5) Uani 1 1 d . . . . .
C6A C 0.27263(13) 0.4593(2) 0.72501(16) 0.0335(6) Uani 0.912(5) 1 d D U P A 1
H6A H 0.235848 0.426445 0.706616 0.040 Uiso 0.912(5) 1 calc R U P A 1
C7A C 0.27372(14) 0.5194(2) 0.78516(17) 0.0323(6) Uani 0.912(5) 1 d D U P A 1
H7A H 0.310173 0.553668 0.803001 0.039 Uiso 0.912(5) 1 calc R U P A 1
C6B C 0.3103(11) 0.497(2) 0.7535(15) 0.034(2) Uani 0.088(5) 1 d D U P A 2
H6B H 0.332216 0.524707 0.796462 0.040 Uiso 0.088(5) 1 calc R U P A 2
C7B C 0.2510(13) 0.491(3) 0.7598(16) 0.036(3) Uani 0.088(5) 1 d D U P A 2
H7B H 0.225457 0.457776 0.721774 0.044 Uiso 0.088(5) 1 calc R U P A 2
C8 C 0.22093(12) 0.5350(2) 0.82506(16) 0.0369(6) Uani 1 1 d D . . . .
C9 C 0.16030(13) 0.5086(2) 0.79621(15) 0.0379(6) Uani 1 1 d . . . . .
H9 H 0.151612 0.480940 0.748742 0.046 Uiso 1 1 calc R U . . .
C10 C 0.11339(13) 0.5236(2) 0.83833(16) 0.0383(6) Uani 1 1 d . . . . .
H10 H 0.073296 0.505864 0.819301 0.046 Uiso 1 1 calc R U . . .
C11 C 0.12654(14) 0.5652(2) 0.90881(16) 0.0398(6) Uani 1 1 d . . . . .
H11 H 0.095116 0.575019 0.937131 0.048 Uiso 1 1 calc R U . . .
C12 C 0.18571(14) 0.5922(2) 0.93741(17) 0.0419(6) Uani 1 1 d . . . . .
H12 H 0.194055 0.619633 0.984963 0.050 Uiso 1 1 calc R U . . .
C13 C 0.23243(13) 0.5787(2) 0.89592(16) 0.0406(6) Uani 1 1 d . . . . .
H13 H 0.272087 0.598846 0.915126 0.049 Uiso 1 1 calc R U . . .
C14 C 0.58641(12) 0.2587(2) 0.45142(15) 0.0359(6) Uani 1 1 d . . . . .
H14 H 0.554817 0.209585 0.442270 0.043 Uiso 1 1 calc R U . . .
C15 C 0.63880(12) 0.2425(2) 0.41952(15) 0.0346(5) Uani 1 1 d . . . . .
H15 H 0.641722 0.184042 0.389325 0.041 Uiso 1 1 calc R U . . .
C16 C 0.68711(12) 0.3137(2) 0.43263(14) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.67969(12) 0.3987(2) 0.47952(15) 0.0364(6) Uani 1 1 d . . . . .
H17 H 0.711109 0.447730 0.490730 0.044 Uiso 1 1 calc R U . . .
C18 C 0.62639(13) 0.4099(2) 0.50891(15) 0.0362(6) Uani 1 1 d . . . . .
H18 H 0.622702 0.467110 0.539983 0.043 Uiso 1 1 calc R U . . .
C19 C 0.74305(12) 0.2958(2) 0.39963(15) 0.0347(5) Uani 1 1 d . . . . .
H19 H 0.745057 0.235302 0.371139 0.042 Uiso 1 1 calc R U . . .
C20 C 0.79124(13) 0.3606(2) 0.40775(16) 0.0354(6) Uani 1 1 d . . . . .
H20 H 0.787229 0.422373 0.434306 0.043 Uiso 1 1 calc R U . . .
C21 C 0.84977(12) 0.3461(2) 0.37986(15) 0.0336(5) Uani 1 1 d . . . . .
C22 C 0.86123(13) 0.2647(2) 0.33192(16) 0.0397(6) Uani 1 1 d . . . . .
H22 H 0.829920 0.218321 0.313697 0.048 Uiso 1 1 calc R U . . .
C23 C 0.91898(14) 0.2527(2) 0.31144(17) 0.0418(6) Uani 1 1 d . . . . .
H23 H 0.926098 0.198449 0.279336 0.050 Uiso 1 1 calc R U . . .
C24 C 0.96613(13) 0.3205(2) 0.33823(16) 0.0402(6) Uani 1 1 d . . . . .
H24 H 1.005054 0.310938 0.325194 0.048 Uiso 1 1 calc R U . . .
C25 C 0.95508(13) 0.4027(2) 0.38456(16) 0.0392(6) Uani 1 1 d . . . . .
H25 H 0.986592 0.448864 0.402400 0.047 Uiso 1 1 calc R U . . .
C26 C 0.89720(12) 0.4164(2) 0.40447(15) 0.0360(6) Uani 1 1 d . . . . .
H26 H 0.889879 0.472969 0.434547 0.043 Uiso 1 1 calc R U . . .
S1 S 0.39600(3) 0.24461(5) 0.40235(3) 0.03354(15) Uani 1 1 d . . . . .
F1 F 0.39293(11) 0.24896(16) 0.25872(9) 0.0585(5) Uani 1 1 d . . . . .
F2 F 0.45323(12) 0.13158(15) 0.31284(12) 0.0614(6) Uani 1 1 d . . . . .
F3 F 0.47908(10) 0.29484(18) 0.31986(11) 0.0635(6) Uani 1 1 d . . . . .
O1 O 0.34061(10) 0.1838(2) 0.38724(13) 0.0527(6) Uani 1 1 d . . . . .
O2 O 0.38802(12) 0.35696(18) 0.40597(14) 0.0550(6) Uani 1 1 d . . . . .
O3 O 0.44078(9) 0.20253(18) 0.46014(10) 0.0411(4) Uani 1 1 d . . . . .
C27 C 0.43223(14) 0.2285(2) 0.31920(15) 0.0394(6) Uani 1 1 d . . . . .
N1A N 0.42442(14) 0.4001(3) 0.6071(2) 0.0333(6) Uani 0.912(5) 1 d . U P A 1
C1A C 0.37130(19) 0.3466(3) 0.5940(2) 0.0365(8) Uani 0.912(5) 1 d . U P A 1
H1A H 0.367579 0.294310 0.557879 0.044 Uiso 0.912(5) 1 calc R U P A 1
C2A C 0.32218(17) 0.3646(3) 0.63089(19) 0.0354(7) Uani 0.912(5) 1 d . U P A 1
H2A H 0.286470 0.325222 0.619067 0.042 Uiso 0.912(5) 1 calc R U P A 1
C3A C 0.32551(15) 0.4413(2) 0.68579(16) 0.0315(6) Uani 0.912(5) 1 d D U P A 1
C4A C 0.38073(19) 0.4974(3) 0.69964(17) 0.0365(7) Uani 0.912(5) 1 d . U P A 1
H4A H 0.385526 0.549899 0.735636 0.044 Uiso 0.912(5) 1 calc R U P A 1
C5A C 0.42812(16) 0.4751(3) 0.66007(19) 0.0361(7) Uani 0.912(5) 1 d . U P A 1
H5A H 0.464280 0.513649 0.670386 0.043 Uiso 0.912(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.957(19) . ?
Ag1 N2 2.134(2) . ?
Ag1 O3 2.740(2) . ?
Ag1 N1A 2.154(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.52(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.345(4) . ?
N2 C18 1.352(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.334(4) . ?
C6A C3A 1.470(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.471(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.55(2) . ?
C8 C9 1.405(4) . ?
C8 C13 1.398(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.398(4) . ?
C16 C19 1.465(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.332(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.464(4) . ?
C21 C22 1.398(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.436(2) . ?
S1 O2 1.433(2) . ?
S1 O3 1.441(2) . ?
S1 C27 1.826(3) . ?
F1 C27 1.330(3) . ?
F2 C27 1.320(3) . ?
F3 C27 1.329(4) . ?
N1A C1A 1.343(4) . ?
N1A C5A 1.349(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.373(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.390(4) . ?
C3A C4A 1.400(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(4) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 167.2(10) . . ?
N1B Ag1 O3 101.6(10) . . ?
N2 Ag1 O3 90.68(8) . . ?
N2 Ag1 N1A 170.98(11) . . ?
N1A Ag1 O3 98.33(10) . . ?
C1B N1B Ag1 125.7(18) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 114.0(18) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 117(2) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 122(2) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 121.97(18) . . ?
C14 N2 C18 116.6(2) . . ?
C18 N2 Ag1 121.27(19) . . ?
C7A C6A H6A 117.7 . . ?
C7A C6A C3A 124.6(3) . . ?
C3A C6A H6A 117.7 . . ?
C6A C7A H7A 117.9 . . ?
C6A C7A C8 124.2(3) . . ?
C8 C7A H7A 117.9 . . ?
C3B C6B H6B 110.3 . . ?
C7B C6B C3B 139(3) . . ?
C7B C6B H6B 110.3 . . ?
C6B C7B H7B 117.3 . . ?
C6B C7B C8 125(3) . . ?
C8 C7B H7B 117.3 . . ?
C9 C8 C7A 123.9(3) . . ?
C9 C8 C7B 96.5(12) . . ?
C13 C8 C7A 117.4(3) . . ?
C13 C8 C7B 144.6(13) . . ?
C13 C8 C9 118.6(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.3(2) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 116.7(2) . . ?
C15 C16 C19 119.9(2) . . ?
C17 C16 C19 123.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.9 . . ?
C20 C19 C16 124.3(3) . . ?
C20 C19 H19 117.9 . . ?
C19 C20 H20 116.1 . . ?
C19 C20 C21 127.7(3) . . ?
C21 C20 H20 116.1 . . ?
C22 C21 C20 123.8(3) . . ?
C26 C21 C20 117.7(2) . . ?
C26 C21 C22 118.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
O1 S1 O3 114.75(14) . . ?
O1 S1 C27 103.88(14) . . ?
O2 S1 O1 115.63(16) . . ?
O2 S1 O3 114.04(14) . . ?
O2 S1 C27 102.72(15) . . ?
O3 S1 C27 103.57(13) . . ?
S1 O3 Ag1 111.34(12) . . ?
F1 C27 S1 111.1(2) . . ?
F2 C27 S1 112.2(2) . . ?
F2 C27 F1 107.6(2) . . ?
F2 C27 F3 107.7(3) . . ?
F3 C27 S1 110.64(19) . . ?
F3 C27 F1 107.3(2) . . ?
C1A N1A Ag1 119.6(2) . . ?
C1A N1A C5A 116.3(3) . . ?
C5A N1A Ag1 124.0(3) . . ?
N1A C1A H1A 118.1 . . ?
N1A C1A C2A 123.9(3) . . ?
C2A C1A H1A 118.1 . . ?
C1A C2A H2A 119.8 . . ?
C1A C2A C3A 120.4(3) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A C6A 119.7(3) . . ?
C2A C3A C4A 116.1(3) . . ?
C4A C3A C6A 124.2(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.1(3) . . ?
N1A C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?

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 N1B C1B C2B -174(3) . . . . ?
Ag1 N1B C5B C4B 175(3) . . . . ?
Ag1 N2 C14 C15 -177.8(2) . . . . ?
Ag1 N2 C18 C17 177.6(2) . . . . ?
Ag1 N1A C1A C2A 178.8(3) . . . . ?
Ag1 N1A C5A C4A -178.5(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -169(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -31(5) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -174(3) . . . . ?
C4B C3B C6B C7B 160(4) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.7(4) . . . . ?
C6A C7A C8 C9 -14.8(4) . . . . ?
C6A C7A C8 C13 165.2(3) . . . . ?
C6A C3A C4A C5A 180.0(3) . . . . ?
C7A C6A C3A C2A 170.0(3) . . . . ?
C7A C6A C3A C4A -10.3(5) . . . . ?
C7A C8 C9 C10 178.5(3) . . . . ?
C7A C8 C13 C12 -177.8(3) . . . . ?
C6B C3B C4B C5B 168(3) . . . . ?
C6B C7B C8 C9 177(3) . . . . ?
C6B C7B C8 C13 -9(5) . . . . ?
C7B C8 C9 C10 174.3(13) . . . . ?
C7B C8 C13 C12 -170(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 2.2(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 -1.7(4) . . . . ?
C13 C8 C9 C10 -1.5(4) . . . . ?
C14 N2 C18 C17 1.7(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C19 179.2(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 -0.1(4) . . . . ?
C16 C19 C20 C21 176.7(3) . . . . ?
C17 C16 C19 C20 -3.3(4) . . . . ?
C18 N2 C14 C15 -2.0(4) . . . . ?
C19 C16 C17 C18 -179.4(2) . . . . ?
C19 C20 C21 C22 7.7(5) . . . . ?
C19 C20 C21 C26 -170.5(3) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C20 C21 C26 C25 175.3(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 -3.0(4) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C21 1.8(4) . . . . ?
C26 C21 C22 C23 1.9(4) . . . . ?
O1 S1 O3 Ag1 -141.21(13) . . . . ?
O1 S1 C27 F1 50.3(2) . . . . ?
O1 S1 C27 F2 -70.2(3) . . . . ?
O1 S1 C27 F3 169.5(2) . . . . ?
O2 S1 O3 Ag1 -4.56(17) . . . . ?
O2 S1 C27 F1 -70.5(2) . . . . ?
O2 S1 C27 F2 169.0(2) . . . . ?
O2 S1 C27 F3 48.7(2) . . . . ?
O3 S1 C27 F1 170.6(2) . . . . ?
O3 S1 C27 F2 50.0(3) . . . . ?
O3 S1 C27 F3 -70.3(2) . . . . ?
C27 S1 O3 Ag1 106.28(12) . . . . ?
N1A C1A C2A C3A -0.5(5) . . . . ?
C1A N1A C5A C4A 0.1(5) . . . . ?
C1A C2A C3A C6A -179.7(3) . . . . ?
C1A C2A C3A C4A 0.5(5) . . . . ?
C2A C3A C4A C5A -0.3(4) . . . . ?
C3A C6A C7A C8 -178.5(3) . . . . ?
C3A C4A C5A N1A 0.0(5) . . . . ?
C5A N1A C1A C2A 0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.360
_oxdiff_exptl_absorpt_empirical_full_min 0.425
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_07_210_00
_database_code_depnum_ccdc_archive 'CCDC 2055937'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_101_07_210_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate anion about the sulfur atom.
;
_vrf_PLAT911_hut20_101_07_210_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         52 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.07840(10)
_cell_length_b                   12.69100(10)
_cell_length_c                   18.34850(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.7740(10)
_cell_angle_gamma                90
_cell_volume                     5093.94(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35664
_cell_measurement_temperature    210.04(10)
_cell_measurement_theta_max      77.4510
_cell_measurement_theta_min      4.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 -1 0.0740
-13 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
5 6 6 0.1214
8 6 4 0.1264
6 7 3 0.1275
3 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
4 5 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
0 0 12 0.1432
-5 -6 6 0.1612
5 6 -8 0.1246
8 -3 8 0.0976
6 -5 7 0.0810
9 -4 6 0.0996
2 8 0 0.1267
4 -6 7 0.0948
3 -2 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
6 5 8 0.1247
7 -6 4 0.0717
-8 3 9 0.1739
-9 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-9.2251 6.1924 -0.6531 -0.5830 -0.7602 0.2867
-12.5131 -1.8143 6.5357 0.3541 -0.8546 -0.3797
-10.6128 -3.9783 -4.3245 -0.2760 -0.3620 -0.8904
6.4481 -7.3559 -0.5179 0.5152 0.6711 -0.5331
4.8827 6.3340 5.8407 0.1422 -0.1075 0.9840
7.6319 6.0416 4.1335 0.0854 0.1135 0.9899
6.4557 6.8257 3.2046 -0.0504 0.0401 0.9979
2.5060 -7.5607 3.9245 0.7791 0.3225 -0.5376
3.2757 -5.4104 -8.8509 -0.2664 0.6399 -0.7208
12.5611 2.9865 -5.1471 -0.3211 0.7755 0.5436
10.9756 5.2977 -1.2362 -0.2012 0.4875 0.8496
4.2994 4.6273 8.6183 0.4350 -0.1549 0.8870
8.5452 5.3270 -6.5729 -0.6373 0.4893 0.5954
3.0457 -1.3159 -11.7186 -0.7218 0.5525 -0.4168
0.4048 0.1156 11.7493 0.8584 -0.3039 0.4132
-5.4970 -6.4274 6.4475 0.7491 -0.2640 -0.6075
4.8061 5.6916 -8.0965 -0.8388 0.2958 0.4571
7.9303 -3.2127 7.7926 0.9045 0.3756 0.2020
6.0355 -5.4726 6.6069 0.9165 0.3801 -0.1244
9.4726 -4.1456 5.5022 0.8207 0.5649 0.0850
1.7447 8.1775 -0.2700 -0.4705 -0.1941 0.8608
3.8407 -6.1840 6.6928 0.9244 0.2741 -0.2651
3.0738 -2.3396 10.6817 0.9745 -0.0246 0.2229
5.2072 -7.1023 -4.7565 0.1679 0.7048 -0.6893
6.4873 -7.0754 2.0974 0.6903 0.5909 -0.4176
3.0232 -8.0418 0.2726 0.5504 0.4717 -0.6889
5.7107 4.7466 7.7821 0.3929 -0.0526 0.9181
7.0196 -6.3769 3.9420 0.7935 0.5456 -0.2696
-8.4083 2.9921 9.4863 0.3612 -0.8717 0.3312
-9.3615 -4.3940 7.3920 0.6269 -0.5951 -0.5028
-5.3298 4.6328 9.3159 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26895
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.492
_diffrn_reflns_theta_min         4.042
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0183940000
_diffrn_orient_matrix_UB_12      -0.0590508000
_diffrn_orient_matrix_UB_13      0.0730071000
_diffrn_orient_matrix_UB_21      0.0593185000
_diffrn_orient_matrix_UB_22      -0.0372954000
_diffrn_orient_matrix_UB_23      -0.0275458000
_diffrn_orient_matrix_UB_31      0.0332169000
_diffrn_orient_matrix_UB_32      0.0992683000
_diffrn_orient_matrix_UB_33      0.0330493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4723
_reflns_number_total             5082
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.023
_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)+(0.0624P)²+8.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.92 and 0.08 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32505 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.49853 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49817(2) 0.36200(2) 0.54637(2) 0.05636(12) Uani 1 1 d . . . . .
N1B N 0.4381(17) 0.394(4) 0.610(3) 0.048(3) Uani 0.078(5) 1 d G U P A 2
C1B C 0.3806(19) 0.349(3) 0.606(3) 0.047(3) Uani 0.078(5) 1 d G U P A 2
H1B H 0.370336 0.292134 0.573974 0.057 Uiso 0.078(5) 1 calc R U P A 2
C2B C 0.3383(14) 0.387(3) 0.648(2) 0.046(3) Uani 0.078(5) 1 d G U P A 2
H2B H 0.299755 0.356770 0.645598 0.056 Uiso 0.078(5) 1 calc R U P A 2
C3B C 0.3536(16) 0.472(3) 0.6956(17) 0.045(2) Uani 0.078(5) 1 d DG U P A 2
C4B C 0.4112(17) 0.518(2) 0.6998(16) 0.047(3) Uani 0.078(5) 1 d G U P A 2
H4B H 0.421387 0.574013 0.731392 0.057 Uiso 0.078(5) 1 calc R U P A 2
C5B C 0.4534(13) 0.479(3) 0.657(2) 0.046(3) Uani 0.078(5) 1 d G U P A 2
H5B H 0.491968 0.509379 0.659768 0.055 Uiso 0.078(5) 1 calc R U P A 2
N2 N 0.57883(12) 0.3431(2) 0.49549(15) 0.0456(6) Uani 1 1 d . . . . .
C6A C 0.27270(15) 0.4591(3) 0.72582(18) 0.0446(7) Uani 0.922(5) 1 d D U P A 1
H6A H 0.236059 0.426284 0.707728 0.054 Uiso 0.922(5) 1 calc R U P A 1
C7A C 0.27360(15) 0.5185(3) 0.78532(19) 0.0443(8) Uani 0.922(5) 1 d D U P A 1
H7A H 0.309972 0.552473 0.802980 0.053 Uiso 0.922(5) 1 calc R U P A 1
C6B C 0.3101(14) 0.497(3) 0.750(2) 0.046(3) Uani 0.078(5) 1 d D U P A 2
H6B H 0.332710 0.525516 0.792356 0.055 Uiso 0.078(5) 1 calc R U P A 2
C7B C 0.2519(16) 0.494(3) 0.7609(19) 0.045(3) Uani 0.078(5) 1 d D U P A 2
H7B H 0.225814 0.462459 0.723180 0.054 Uiso 0.078(5) 1 calc R U P A 2
C8 C 0.22093(13) 0.5345(2) 0.82527(18) 0.0469(7) Uani 1 1 d D . . . .
C9 C 0.16065(14) 0.5074(3) 0.79717(18) 0.0489(7) Uani 1 1 d . . . . .
H9 H 0.152070 0.479192 0.750130 0.059 Uiso 1 1 calc R U . . .
C10 C 0.11390(14) 0.5227(3) 0.83938(19) 0.0513(7) Uani 1 1 d . . . . .
H10 H 0.073980 0.504511 0.820808 0.062 Uiso 1 1 calc R U . . .
C11 C 0.12674(15) 0.5649(3) 0.90905(18) 0.0527(7) Uani 1 1 d . . . . .
H11 H 0.095343 0.574859 0.937400 0.063 Uiso 1 1 calc R U . . .
C12 C 0.18529(17) 0.5921(3) 0.93676(19) 0.0567(8) Uani 1 1 d . . . . .
H12 H 0.193374 0.620041 0.983945 0.068 Uiso 1 1 calc R U . . .
C13 C 0.23226(15) 0.5787(3) 0.89557(18) 0.0528(7) Uani 1 1 d . . . . .
H13 H 0.271711 0.599171 0.914506 0.063 Uiso 1 1 calc R U . . .
C14 C 0.58659(14) 0.2614(2) 0.45171(17) 0.0460(6) Uani 1 1 d . . . . .
H14 H 0.555010 0.212744 0.442295 0.055 Uiso 1 1 calc R U . . .
C15 C 0.63878(13) 0.2454(2) 0.41980(17) 0.0452(6) Uani 1 1 d . . . . .
H15 H 0.641541 0.187542 0.389315 0.054 Uiso 1 1 calc R U . . .
C16 C 0.68709(13) 0.3152(2) 0.43299(16) 0.0421(6) Uani 1 1 d . . . . .
C17 C 0.67986(14) 0.3993(3) 0.47979(18) 0.0470(7) Uani 1 1 d . . . . .
H17 H 0.711342 0.447761 0.490991 0.056 Uiso 1 1 calc R U . . .
C18 C 0.62643(14) 0.4109(3) 0.50940(18) 0.0486(7) Uani 1 1 d . . . . .
H18 H 0.622690 0.467777 0.540411 0.058 Uiso 1 1 calc R U . . .
C19 C 0.74289(13) 0.2975(2) 0.40011(17) 0.0456(6) Uani 1 1 d . . . . .
H19 H 0.744752 0.237537 0.371361 0.055 Uiso 1 1 calc R U . . .
C20 C 0.79112(14) 0.3609(2) 0.40835(18) 0.0458(7) Uani 1 1 d . . . . .
H20 H 0.787339 0.422169 0.435191 0.055 Uiso 1 1 calc R U . . .
C21 C 0.84968(13) 0.3462(2) 0.38028(17) 0.0446(6) Uani 1 1 d . . . . .
C22 C 0.86094(14) 0.2660(3) 0.33250(19) 0.0529(7) Uani 1 1 d . . . . .
H22 H 0.829672 0.220109 0.314270 0.064 Uiso 1 1 calc R U . . .
C23 C 0.91872(16) 0.2540(3) 0.3119(2) 0.0567(8) Uani 1 1 d . . . . .
H23 H 0.925754 0.200299 0.279601 0.068 Uiso 1 1 calc R U . . .
C24 C 0.96561(14) 0.3203(3) 0.3384(2) 0.0545(8) Uani 1 1 d . . . . .
H24 H 1.004473 0.310397 0.325385 0.065 Uiso 1 1 calc R U . . .
C25 C 0.95463(15) 0.4020(3) 0.3847(2) 0.0539(7) Uani 1 1 d . . . . .
H25 H 0.986104 0.447669 0.402585 0.065 Uiso 1 1 calc R U . . .
C26 C 0.89711(14) 0.4158(3) 0.40420(18) 0.0477(7) Uani 1 1 d . . . . .
H26 H 0.889757 0.472509 0.433883 0.057 Uiso 1 1 calc R U . . .
S1 S 0.39626(3) 0.24602(6) 0.40251(4) 0.04649(18) Uani 1 1 d . . . . .
F1 F 0.39344(13) 0.24923(19) 0.25988(11) 0.0808(7) Uani 1 1 d . . . . .
F2 F 0.45273(15) 0.13281(18) 0.31326(15) 0.0851(8) Uani 1 1 d . . . . .
F3 F 0.47904(13) 0.2944(2) 0.31970(13) 0.0892(8) Uani 1 1 d . . . . .
O1 O 0.34119(11) 0.1856(3) 0.38806(16) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.38834(16) 0.3574(2) 0.40574(18) 0.0793(9) Uani 1 1 d . . . . .
O3 O 0.44058(10) 0.2045(2) 0.45975(12) 0.0570(6) Uani 1 1 d . . . . .
C27 C 0.43228(17) 0.2290(3) 0.31996(18) 0.0529(7) Uani 1 1 d . . . . .
N1A N 0.42438(15) 0.4007(3) 0.6075(2) 0.0446(7) Uani 0.922(5) 1 d . U P A 1
C1A C 0.3715(2) 0.3475(4) 0.5947(3) 0.0484(9) Uani 0.922(5) 1 d . U P A 1
H1A H 0.367980 0.295460 0.558686 0.058 Uiso 0.922(5) 1 calc R U P A 1
C2A C 0.32224(19) 0.3652(3) 0.6316(2) 0.0480(8) Uani 0.922(5) 1 d . U P A 1
H2A H 0.286597 0.326245 0.619868 0.058 Uiso 0.922(5) 1 calc R U P A 1
C3A C 0.32569(16) 0.4411(3) 0.68618(17) 0.0416(7) Uani 0.922(5) 1 d D U P A 1
C4A C 0.3806(2) 0.4966(3) 0.7001(2) 0.0481(8) Uani 0.922(5) 1 d . U P A 1
H4A H 0.385361 0.548509 0.736182 0.058 Uiso 0.922(5) 1 calc R U P A 1
C5A C 0.42786(17) 0.4747(3) 0.6604(2) 0.0483(8) Uani 0.922(5) 1 d . U P A 1
H5A H 0.463926 0.512975 0.670792 0.058 Uiso 0.922(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.92(2) . ?
Ag1 N2 2.133(3) . ?
Ag1 O3 2.755(3) . ?
Ag1 N1A 2.156(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.52(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.336(4) . ?
N2 C18 1.356(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.325(5) . ?
C6A C3A 1.476(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.470(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.53(2) . ?
C8 C9 1.404(5) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 C17 1.393(5) . ?
C16 C19 1.461(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.327(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.467(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.395(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.431(3) . ?
S1 O2 1.426(3) . ?
S1 O3 1.436(2) . ?
S1 C27 1.816(3) . ?
F1 C27 1.327(4) . ?
F2 C27 1.314(4) . ?
F3 C27 1.325(4) . ?
N1A C1A 1.341(5) . ?
N1A C5A 1.346(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.376(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.383(5) . ?
C3A C4A 1.396(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(5) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 166.8(13) . . ?
N1B Ag1 O3 101.7(12) . . ?
N2 Ag1 O3 90.75(9) . . ?
N2 Ag1 N1A 171.00(12) . . ?
N1A Ag1 O3 98.24(11) . . ?
C1B N1B Ag1 125(2) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 114(2) . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 117(3) . . ?
C4B C3B C6B 122(3) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.2(2) . . ?
C14 N2 C18 116.5(3) . . ?
C18 N2 Ag1 121.2(2) . . ?
C7A C6A H6A 117.6 . . ?
C7A C6A C3A 124.7(3) . . ?
C3A C6A H6A 117.6 . . ?
C6A C7A H7A 117.8 . . ?
C6A C7A C8 124.4(3) . . ?
C8 C7A H7A 117.8 . . ?
C3B C6B H6B 108.3 . . ?
C7B C6B C3B 143(3) . . ?
C7B C6B H6B 108.3 . . ?
C6B C7B H7B 114.9 . . ?
C6B C7B C8 130(3) . . ?
C8 C7B H7B 114.9 . . ?
C9 C8 C7A 123.9(3) . . ?
C9 C8 C7B 97.8(15) . . ?
C13 C8 C7A 117.4(3) . . ?
C13 C8 C7B 143.4(15) . . ?
C13 C8 C9 118.7(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
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(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
N2 C14 H14 118.2 . . ?
N2 C14 C15 123.6(3) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.7(3) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 123.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 122.9(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.7 . . ?
C20 C19 C16 124.6(3) . . ?
C20 C19 H19 117.7 . . ?
C19 C20 H20 116.0 . . ?
C19 C20 C21 127.9(3) . . ?
C21 C20 H20 116.0 . . ?
C22 C21 C20 123.8(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C20 118.0(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
O1 S1 O3 114.62(17) . . ?
O1 S1 C27 103.82(17) . . ?
O2 S1 O1 115.6(2) . . ?
O2 S1 O3 114.13(18) . . ?
O2 S1 C27 102.85(19) . . ?
O3 S1 C27 103.57(15) . . ?
S1 O3 Ag1 111.79(14) . . ?
F1 C27 S1 111.3(3) . . ?
F2 C27 S1 112.5(2) . . ?
F2 C27 F1 107.1(3) . . ?
F2 C27 F3 107.7(3) . . ?
F3 C27 S1 111.0(2) . . ?
F3 C27 F1 107.0(3) . . ?
C1A N1A Ag1 119.7(3) . . ?
C1A N1A C5A 116.2(3) . . ?
C5A N1A Ag1 124.1(3) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 124.0(3) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0(3) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C6A 119.6(3) . . ?
C2A C3A C4A 116.4(3) . . ?
C4A C3A C6A 124.0(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.3(3) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -172(4) . . . . ?
Ag1 N1B C5B C4B 173(3) . . . . ?
Ag1 N2 C14 C15 -178.1(2) . . . . ?
Ag1 N2 C18 C17 177.7(2) . . . . ?
Ag1 N1A C1A C2A 178.9(4) . . . . ?
Ag1 N1A C5A C4A -178.4(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -169(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -31(7) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -176(4) . . . . ?
C4B C3B C6B C7B 160(5) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.7(5) . . . . ?
C6A C7A C8 C9 -14.0(5) . . . . ?
C6A C7A C8 C13 165.6(3) . . . . ?
C6A C3A C4A C5A 180.0(3) . . . . ?
C7A C6A C3A C2A 170.2(3) . . . . ?
C7A C6A C3A C4A -9.8(5) . . . . ?
C7A C8 C9 C10 178.3(3) . . . . ?
C7A C8 C13 C12 -177.7(3) . . . . ?
C6B C3B C4B C5B 169(4) . . . . ?
C6B C7B C8 C9 178(4) . . . . ?
C6B C7B C8 C13 -6(7) . . . . ?
C7B C8 C9 C10 175.7(17) . . . . ?
C7B C8 C13 C12 -173(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C12 2.0(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C14 N2 C18 C17 1.2(5) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C19 179.1(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 0.1(5) . . . . ?
C16 C19 C20 C21 176.8(3) . . . . ?
C17 C16 C19 C20 -3.0(5) . . . . ?
C18 N2 C14 C15 -1.6(5) . . . . ?
C19 C16 C17 C18 -179.4(3) . . . . ?
C19 C20 C21 C22 7.5(5) . . . . ?
C19 C20 C21 C26 -171.2(3) . . . . ?
C20 C21 C22 C23 -176.3(3) . . . . ?
C20 C21 C26 C25 175.0(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C21 C26 C25 -3.8(5) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 2.4(5) . . . . ?
C26 C21 C22 C23 2.4(5) . . . . ?
O1 S1 O3 Ag1 -140.86(15) . . . . ?
O1 S1 C27 F1 50.6(3) . . . . ?
O1 S1 C27 F2 -69.6(3) . . . . ?
O1 S1 C27 F3 169.6(3) . . . . ?
O2 S1 O3 Ag1 -4.3(2) . . . . ?
O2 S1 C27 F1 -70.3(3) . . . . ?
O2 S1 C27 F2 169.5(3) . . . . ?
O2 S1 C27 F3 48.8(3) . . . . ?
O3 S1 C27 F1 170.6(2) . . . . ?
O3 S1 C27 F2 50.4(3) . . . . ?
O3 S1 C27 F3 -70.3(3) . . . . ?
C27 S1 O3 Ag1 106.75(14) . . . . ?
N1A C1A C2A C3A -0.7(6) . . . . ?
C1A N1A C5A C4A -0.2(5) . . . . ?
C1A C2A C3A C6A -179.6(4) . . . . ?
C1A C2A C3A C4A 0.4(5) . . . . ?
C2A C3A C4A C5A -0.1(5) . . . . ?
C3A C6A C7A C8 -178.8(3) . . . . ?
C3A C4A C5A N1A -0.1(6) . . . . ?
C5A N1A C1A C2A 0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.518
_oxdiff_exptl_absorpt_empirical_full_min 0.421
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_06_190_00
_database_code_depnum_ccdc_archive 'CCDC 2055936'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_101_06_190_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate anion about the sulfur atom.
;
_vrf_PLAT911_hut20_101_06_190_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         32 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.05900(10)
_cell_length_b                   12.67000(10)
_cell_length_c                   18.32840(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.9270(10)
_cell_angle_gamma                90
_cell_volume                     5073.61(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35980
_cell_measurement_temperature    190.04(10)
_cell_measurement_theta_max      77.5220
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 0 0.0740
-12 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
5 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 4 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -3 8 0.0976
6 -6 6 0.0810
9 -4 5 0.0996
2 8 0 0.1267
4 -6 6 0.0948
3 -3 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
6 5 8 0.1247
7 -6 4 0.0717
-8 3 10 0.1739
-9 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-9.0525 6.2967 -0.3545 -0.5830 -0.7602 0.2867
-12.4502 -1.7549 6.6639 0.3541 -0.8546 -0.3797
-10.8328 -3.7905 -4.2342 -0.2760 -0.3620 -0.8904
6.2133 -7.4103 -0.7956 0.5152 0.6711 -0.5331
5.2017 6.1877 5.8920 0.1422 -0.1075 0.9840
7.9100 5.8871 4.1411 0.0854 0.1135 0.9899
6.7388 6.6959 3.2537 -0.0504 0.0401 0.9979
2.3501 -7.6292 3.6862 0.7791 0.3225 -0.5376
2.9325 -5.3192 -8.9972 -0.2664 0.6399 -0.7208
12.5626 2.9058 -5.2535 -0.3211 0.7755 0.5436
11.1260 5.1784 -1.2777 -0.2012 0.4875 0.8496
4.6200 4.4532 8.6263 0.4350 -0.1549 0.8870
8.5878 5.3077 -6.5531 -0.6373 0.4893 0.5954
2.7730 -1.1905 -11.7507 -0.7218 0.5525 -0.4168
0.6435 -0.0479 11.6975 0.8584 -0.3039 0.4132
-5.5739 -6.4396 6.3533 0.7491 -0.2640 -0.6075
4.8265 5.7354 -8.0024 -0.8388 0.2958 0.4571
7.9924 -3.4036 7.5572 0.9045 0.3756 0.2020
6.0015 -5.6217 6.3519 0.9165 0.3801 -0.1244
9.4610 -4.3218 5.2292 0.8207 0.5649 0.0850
1.9966 8.1465 -0.0993 -0.4705 -0.1941 0.8608
3.7843 -6.3077 6.4552 0.9244 0.2741 -0.2651
3.2167 -2.5151 10.5327 0.9745 -0.0246 0.2229
4.8945 -7.0856 -4.9911 0.1679 0.7048 -0.6893
6.3136 -7.1660 1.8150 0.6903 0.5909 -0.4176
2.7798 -8.0661 0.0295 0.5504 0.4717 -0.6889
6.0196 4.5673 7.7740 0.3929 -0.0526 0.9181
6.9050 -6.4999 3.6605 0.7935 0.5456 -0.2696
-8.1325 2.9558 9.6531 0.3612 -0.8717 0.3312
-9.3593 -4.3780 7.4044 0.6269 -0.5951 -0.5028
-5.0034 4.5604 9.4741 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29905
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.482
_diffrn_reflns_theta_min         4.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0188135000
_diffrn_orient_matrix_UB_12      -0.0614874000
_diffrn_orient_matrix_UB_13      0.0720970000
_diffrn_orient_matrix_UB_21      0.0583578000
_diffrn_orient_matrix_UB_22      -0.0384803000
_diffrn_orient_matrix_UB_23      -0.0293513000
_diffrn_orient_matrix_UB_31      0.0348490000
_diffrn_orient_matrix_UB_32      0.0975352000
_diffrn_orient_matrix_UB_33      0.0338080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4843
_reflns_number_total             5136
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+10.8703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.93 and 0.07 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32759 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.49431 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49817(2) 0.36180(2) 0.54639(2) 0.04962(10) Uani 1 1 d . . . . .
N1B N 0.4385(18) 0.394(4) 0.610(3) 0.042(3) Uani 0.066(5) 1 d G U P A 2
C1B C 0.381(2) 0.349(4) 0.606(3) 0.042(3) Uani 0.066(5) 1 d G U P A 2
H1B H 0.370573 0.291410 0.575167 0.050 Uiso 0.066(5) 1 calc R U P A 2
C2B C 0.3384(16) 0.388(3) 0.649(3) 0.041(3) Uani 0.066(5) 1 d G U P A 2
H2B H 0.299821 0.357745 0.645924 0.049 Uiso 0.066(5) 1 calc R U P A 2
C3B C 0.3537(17) 0.474(3) 0.6953(19) 0.040(2) Uani 0.066(5) 1 d DG U P A 2
C4B C 0.4114(19) 0.519(2) 0.6994(18) 0.041(3) Uani 0.066(5) 1 d G U P A 2
H4B H 0.421624 0.576335 0.730584 0.049 Uiso 0.066(5) 1 calc R U P A 2
C5B C 0.4538(15) 0.479(3) 0.657(2) 0.041(3) Uani 0.066(5) 1 d G U P A 2
H5B H 0.492376 0.510001 0.659826 0.049 Uiso 0.066(5) 1 calc R U P A 2
N2 N 0.57872(11) 0.34284(19) 0.49541(13) 0.0407(5) Uani 1 1 d . . . . .
C6A C 0.27284(14) 0.4589(2) 0.72551(17) 0.0397(7) Uani 0.934(5) 1 d D U P A 1
H6A H 0.236225 0.425760 0.707358 0.048 Uiso 0.934(5) 1 calc R U P A 1
C7A C 0.27357(14) 0.5187(3) 0.78514(17) 0.0382(7) Uani 0.934(5) 1 d D U P A 1
H7A H 0.309982 0.552820 0.802733 0.046 Uiso 0.934(5) 1 calc R U P A 1
C6B C 0.3095(16) 0.496(3) 0.750(2) 0.041(3) Uani 0.066(5) 1 d D U P A 2
H6B H 0.332123 0.525445 0.791134 0.049 Uiso 0.066(5) 1 calc R U P A 2
C7B C 0.2519(17) 0.491(4) 0.763(2) 0.040(3) Uani 0.066(5) 1 d D U P A 2
H7B H 0.225899 0.453173 0.727754 0.048 Uiso 0.066(5) 1 calc R U P A 2
C8 C 0.22104(13) 0.5349(2) 0.82547(16) 0.0412(6) Uani 1 1 d D . . . .
C9 C 0.16072(13) 0.5079(2) 0.79676(16) 0.0434(6) Uani 1 1 d . . . . .
H9 H 0.152171 0.479875 0.749575 0.052 Uiso 1 1 calc R U . . .
C10 C 0.11394(13) 0.5232(2) 0.83901(17) 0.0453(6) Uani 1 1 d . . . . .
H10 H 0.073942 0.505359 0.820187 0.054 Uiso 1 1 calc R U . . .
C11 C 0.12671(14) 0.5650(2) 0.90894(17) 0.0461(7) Uani 1 1 d . . . . .
H11 H 0.095220 0.574762 0.937178 0.055 Uiso 1 1 calc R U . . .
C12 C 0.18537(15) 0.5921(3) 0.93715(18) 0.0492(7) Uani 1 1 d . . . . .
H12 H 0.193504 0.619797 0.984475 0.059 Uiso 1 1 calc R U . . .
C13 C 0.23240(14) 0.5785(3) 0.89578(17) 0.0463(7) Uani 1 1 d . . . . .
H13 H 0.271970 0.598507 0.914924 0.056 Uiso 1 1 calc R U . . .
C14 C 0.58638(13) 0.2604(2) 0.45169(16) 0.0417(6) Uani 1 1 d . . . . .
H14 H 0.554757 0.211568 0.442422 0.050 Uiso 1 1 calc R U . . .
C15 C 0.63856(13) 0.2442(2) 0.41984(16) 0.0400(6) Uani 1 1 d . . . . .
H15 H 0.641353 0.185990 0.389554 0.048 Uiso 1 1 calc R U . . .
C16 C 0.68703(12) 0.3146(2) 0.43286(15) 0.0371(5) Uani 1 1 d . . . . .
C17 C 0.67971(13) 0.3989(2) 0.47961(17) 0.0422(6) Uani 1 1 d . . . . .
H17 H 0.711182 0.447591 0.490829 0.051 Uiso 1 1 calc R U . . .
C18 C 0.62640(13) 0.4104(2) 0.50910(16) 0.0432(6) Uani 1 1 d . . . . .
H18 H 0.622765 0.467500 0.540098 0.052 Uiso 1 1 calc R U . . .
C19 C 0.74284(12) 0.2967(2) 0.40003(16) 0.0399(6) Uani 1 1 d . . . . .
H19 H 0.744730 0.236370 0.371503 0.048 Uiso 1 1 calc R U . . .
C20 C 0.79117(13) 0.3606(2) 0.40810(17) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.787356 0.421941 0.434924 0.049 Uiso 1 1 calc R U . . .
C21 C 0.84959(13) 0.3462(2) 0.37999(16) 0.0394(6) Uani 1 1 d . . . . .
C22 C 0.86089(14) 0.2653(3) 0.33227(17) 0.0465(7) Uani 1 1 d . . . . .
H22 H 0.829623 0.219186 0.314128 0.056 Uiso 1 1 calc R U . . .
C23 C 0.91869(15) 0.2535(3) 0.31177(19) 0.0506(7) Uani 1 1 d . . . . .
H23 H 0.925799 0.199507 0.279619 0.061 Uiso 1 1 calc R U . . .
C24 C 0.96569(14) 0.3205(3) 0.33835(18) 0.0485(7) Uani 1 1 d . . . . .
H24 H 1.004595 0.310694 0.325370 0.058 Uiso 1 1 calc R U . . .
C25 C 0.95465(13) 0.4023(3) 0.38439(18) 0.0475(7) Uani 1 1 d . . . . .
H25 H 0.986121 0.448282 0.402162 0.057 Uiso 1 1 calc R U . . .
C26 C 0.89706(13) 0.4161(2) 0.40412(16) 0.0423(6) Uani 1 1 d . . . . .
H26 H 0.889754 0.472772 0.433946 0.051 Uiso 1 1 calc R U . . .
S1 S 0.39614(3) 0.24564(6) 0.40239(4) 0.04041(16) Uani 1 1 d . . . . .
F1 F 0.39321(12) 0.24929(17) 0.25940(10) 0.0710(6) Uani 1 1 d . . . . .
F2 F 0.45267(13) 0.13228(17) 0.31302(13) 0.0750(7) Uani 1 1 d . . . . .
F3 F 0.47897(11) 0.2946(2) 0.31970(12) 0.0786(7) Uani 1 1 d . . . . .
O1 O 0.34087(10) 0.1851(2) 0.38782(14) 0.0646(7) Uani 1 1 d . . . . .
O2 O 0.38838(14) 0.3575(2) 0.40579(16) 0.0683(7) Uani 1 1 d . . . . .
O3 O 0.44064(9) 0.20373(19) 0.45988(11) 0.0498(5) Uani 1 1 d . . . . .
C27 C 0.43226(15) 0.2291(2) 0.31964(16) 0.0469(7) Uani 1 1 d . . . . .
N1A N 0.42448(13) 0.4005(3) 0.60730(19) 0.0393(7) Uani 0.934(5) 1 d . U P A 1
C1A C 0.37145(18) 0.3470(3) 0.5945(2) 0.0433(8) Uani 0.934(5) 1 d . U P A 1
H1A H 0.367875 0.294737 0.558544 0.052 Uiso 0.934(5) 1 calc R U P A 1
C2A C 0.32229(17) 0.3648(3) 0.6313(2) 0.0422(7) Uani 0.934(5) 1 d . U P A 1
H2A H 0.286627 0.325648 0.619510 0.051 Uiso 0.934(5) 1 calc R U P A 1
C3A C 0.32565(15) 0.4412(2) 0.68609(16) 0.0370(7) Uani 0.934(5) 1 d D U P A 1
C4A C 0.38059(19) 0.4968(3) 0.70000(18) 0.0430(8) Uani 0.934(5) 1 d . U P A 1
H4A H 0.385366 0.548804 0.736153 0.052 Uiso 0.934(5) 1 calc R U P A 1
C5A C 0.42792(16) 0.4749(3) 0.66025(19) 0.0430(7) Uani 0.934(5) 1 d . U P A 1
H5A H 0.463972 0.513470 0.670548 0.052 Uiso 0.934(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.93(3) . ?
Ag1 N2 2.132(2) . ?
Ag1 O3 2.753(2) . ?
Ag1 N1A 2.152(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.51(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.342(4) . ?
N2 C18 1.353(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.328(4) . ?
C6A C3A 1.470(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.472(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.52(2) . ?
C8 C9 1.404(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.393(4) . ?
C16 C19 1.461(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.331(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.464(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.434(2) . ?
S1 O2 1.430(3) . ?
S1 O3 1.439(2) . ?
S1 C27 1.820(3) . ?
F1 C27 1.328(4) . ?
F2 C27 1.318(4) . ?
F3 C27 1.323(4) . ?
N1A C1A 1.345(4) . ?
N1A C5A 1.347(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.372(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.389(4) . ?
C3A C4A 1.395(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(4) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 166.6(14) . . ?
N1B Ag1 O3 101.9(13) . . ?
N2 Ag1 O3 90.65(8) . . ?
N2 Ag1 N1A 171.09(11) . . ?
N1A Ag1 O3 98.26(10) . . ?
C1B N1B Ag1 125(2) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 114(2) . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 115(3) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 124(3) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.05(19) . . ?
C14 N2 C18 116.4(3) . . ?
C18 N2 Ag1 121.4(2) . . ?
C7A C6A H6A 117.6 . . ?
C7A C6A C3A 124.8(3) . . ?
C3A C6A H6A 117.6 . . ?
C6A C7A H7A 117.6 . . ?
C6A C7A C8 124.9(3) . . ?
C8 C7A H7A 117.6 . . ?
C3B C6B H6B 106.9 . . ?
C7B C6B C3B 146(4) . . ?
C7B C6B H6B 106.9 . . ?
C6B C7B H7B 114.4 . . ?
C6B C7B C8 131(3) . . ?
C8 C7B H7B 114.4 . . ?
C9 C8 C7A 123.3(3) . . ?
C9 C8 C7B 97.3(16) . . ?
C13 C8 C7A 117.8(3) . . ?
C13 C8 C7B 143.4(17) . . ?
C13 C8 C9 118.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.6(3) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 123.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.7 . . ?
C20 C19 C16 124.6(3) . . ?
C20 C19 H19 117.7 . . ?
C19 C20 H20 116.0 . . ?
C19 C20 C21 128.0(3) . . ?
C21 C20 H20 116.0 . . ?
C22 C21 C20 123.7(3) . . ?
C22 C21 C26 118.3(3) . . ?
C26 C21 C20 117.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O3 114.55(15) . . ?
O1 S1 C27 103.98(15) . . ?
O2 S1 O1 115.76(18) . . ?
O2 S1 O3 114.05(16) . . ?
O2 S1 C27 102.69(16) . . ?
O3 S1 C27 103.58(14) . . ?
S1 O3 Ag1 111.53(13) . . ?
F1 C27 S1 111.2(2) . . ?
F2 C27 S1 112.3(2) . . ?
F2 C27 F1 107.1(3) . . ?
F2 C27 F3 108.0(3) . . ?
F3 C27 S1 110.9(2) . . ?
F3 C27 F1 107.2(3) . . ?
C1A N1A Ag1 119.7(2) . . ?
C1A N1A C5A 116.1(3) . . ?
C5A N1A Ag1 124.2(2) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 124.0(3) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.2(3) . . ?
C3A C2A H2A 119.9 . . ?
C2A C3A C6A 119.6(3) . . ?
C2A C3A C4A 116.3(3) . . ?
C4A C3A C6A 124.1(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.3(3) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -171(4) . . . . ?
Ag1 N1B C5B C4B 172(4) . . . . ?
Ag1 N2 C14 C15 -177.9(2) . . . . ?
Ag1 N2 C18 C17 177.6(2) . . . . ?
Ag1 N1A C1A C2A 178.9(3) . . . . ?
Ag1 N1A C5A C4A -178.3(3) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -168(4) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -30(9) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -172(5) . . . . ?
C4B C3B C6B C7B 163(6) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.6(4) . . . . ?
C6A C7A C8 C9 -14.4(5) . . . . ?
C6A C7A C8 C13 165.1(3) . . . . ?
C6A C3A C4A C5A 180.0(3) . . . . ?
C7A C6A C3A C2A 170.3(3) . . . . ?
C7A C6A C3A C4A -9.6(5) . . . . ?
C7A C8 C9 C10 178.3(3) . . . . ?
C7A C8 C13 C12 -177.7(3) . . . . ?
C6B C3B C4B C5B 167(4) . . . . ?
C6B C7B C8 C9 174(5) . . . . ?
C6B C7B C8 C13 -15(7) . . . . ?
C7B C8 C9 C10 173.4(19) . . . . ?
C7B C8 C13 C12 -169(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C14 N2 C18 C17 1.4(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C14 C15 C16 C19 179.0(3) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 0.1(5) . . . . ?
C16 C19 C20 C21 177.1(3) . . . . ?
C17 C16 C19 C20 -3.3(5) . . . . ?
C18 N2 C14 C15 -1.7(4) . . . . ?
C19 C16 C17 C18 -179.3(3) . . . . ?
C19 C20 C21 C22 7.2(5) . . . . ?
C19 C20 C21 C26 -170.9(3) . . . . ?
C20 C21 C22 C23 -176.0(3) . . . . ?
C20 C21 C26 C25 174.9(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C21 C26 C25 -3.3(4) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 2.0(5) . . . . ?
C26 C21 C22 C23 2.1(5) . . . . ?
O1 S1 O3 Ag1 -140.88(14) . . . . ?
O1 S1 C27 F1 50.4(3) . . . . ?
O1 S1 C27 F2 -69.5(3) . . . . ?
O1 S1 C27 F3 169.6(2) . . . . ?
O2 S1 O3 Ag1 -4.24(19) . . . . ?
O2 S1 C27 F1 -70.6(3) . . . . ?
O2 S1 C27 F2 169.5(3) . . . . ?
O2 S1 C27 F3 48.6(3) . . . . ?
O3 S1 C27 F1 170.5(2) . . . . ?
O3 S1 C27 F2 50.5(3) . . . . ?
O3 S1 C27 F3 -70.4(3) . . . . ?
C27 S1 O3 Ag1 106.57(13) . . . . ?
N1A C1A C2A C3A -0.8(5) . . . . ?
C1A N1A C5A C4A 0.0(5) . . . . ?
C1A C2A C3A C6A -179.5(3) . . . . ?
C1A C2A C3A C4A 0.4(5) . . . . ?
C2A C3A C4A C5A 0.1(5) . . . . ?
C3A C6A C7A C8 -178.8(3) . . . . ?
C3A C4A C5A N1A -0.3(5) . . . . ?
C5A N1A C1A C2A 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.418
_oxdiff_exptl_absorpt_empirical_full_min 0.413
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_09_250_00
_database_code_depnum_ccdc_archive 'CCDC 2055939'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_hut20_101_09_250_00 
;
PROBLEM: Hirshfeld Test Diff for    C8       --C13      .        5.3 s.u.  
RESPONSE: This is related to slight disorder about the phenyl ring (C8 < C13).
          Attempts to model the ring as split sites did not result in an 
          improved model.
;
_vrf_PLAT242_hut20_101_09_250_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate anion about the sulfur atom.
;
_vrf_PLAT906_hut20_101_09_250_00 
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.315 Check 
RESPONSE: At this temperature, the reflections started to become more 
          elongated and the high angle data became weaker.
;
_vrf_PLAT911_hut20_101_09_250_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         35 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.1453(2)
_cell_length_b                   12.74270(10)
_cell_length_c                   18.37430(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.2980(10)
_cell_angle_gamma                90
_cell_volume                     5143.05(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29594
_cell_measurement_temperature    250.04(10)
_cell_measurement_theta_max      77.0230
_cell_measurement_theta_min      4.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.523
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 -1 0.0740
-13 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
5 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 5 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
0 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -3 8 0.0976
6 -6 7 0.0810
9 -4 6 0.0996
2 8 0 0.1267
4 -6 7 0.0948
3 -2 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
6 5 8 0.1247
7 -7 4 0.0717
-8 3 10 0.1739
-10 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-9.0162 6.3462 -0.6362 -0.5830 -0.7602 0.2867
-12.5820 -1.6817 6.5129 0.3541 -0.8546 -0.3797
-10.8428 -3.8269 -4.3725 -0.2760 -0.3620 -0.8904
6.1738 -7.4703 -0.5481 0.5152 0.6711 -0.5331
5.1974 6.2629 5.8938 0.1422 -0.1075 0.9840
7.9321 5.9401 4.1874 0.0854 0.1135 0.9899
6.7760 6.7479 3.2593 -0.0504 0.0401 0.9979
2.2425 -7.6437 3.8928 0.7791 0.3225 -0.5376
3.0049 -5.4329 -8.8887 -0.2664 0.6399 -0.7208
12.6874 2.8510 -5.1155 -0.3211 0.7755 0.5436
11.2179 5.1737 -1.1886 -0.2012 0.4875 0.8496
4.5647 4.5439 8.6650 0.4350 -0.1549 0.8870
8.7396 5.2628 -6.5377 -0.6373 0.4893 0.5954
2.9161 -1.3052 -11.7383 -0.7218 0.5525 -0.4168
0.4993 0.0527 11.7686 0.8584 -0.3039 0.4132
-5.7253 -6.4086 6.4115 0.7491 -0.2640 -0.6075
4.9901 5.6875 -8.0684 -0.8388 0.2958 0.4571
7.8894 -3.3722 7.8009 0.9045 0.3756 0.2020
5.8885 -5.6091 6.5974 0.9165 0.3801 -0.1244
9.3828 -4.3187 5.5046 0.8207 0.5649 0.0850
2.0757 8.1866 -0.2216 -0.4705 -0.1941 0.8608
3.6579 -6.2936 6.6755 0.9244 0.2741 -0.2651
3.0718 -2.4433 10.6905 0.9745 -0.0246 0.2229
4.9066 -7.1779 -4.7940 0.1679 0.7048 -0.6893
6.2440 -7.2022 2.0728 0.6903 0.5909 -0.4176
2.7150 -8.1158 0.2336 0.5504 0.4717 -0.6889
5.9797 4.6485 7.8308 0.3929 -0.0526 0.9181
6.8200 -6.5174 3.9251 0.7935 0.5456 -0.2696
-8.2480 3.0725 9.5022 0.3612 -0.8717 0.3312
-9.5155 -4.3190 7.3618 0.6269 -0.5951 -0.5028
-5.0940 4.6782 9.3463 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31828
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.524
_diffrn_reflns_theta_min         4.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0173774000
_diffrn_orient_matrix_UB_12      -0.0599171000
_diffrn_orient_matrix_UB_13      0.0724716000
_diffrn_orient_matrix_UB_21      0.0586166000
_diffrn_orient_matrix_UB_22      -0.0393275000
_diffrn_orient_matrix_UB_23      -0.0281369000
_diffrn_orient_matrix_UB_31      0.0343672000
_diffrn_orient_matrix_UB_32      0.0973319000
_diffrn_orient_matrix_UB_33      0.0332184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4559
_reflns_number_total             5214
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+9.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.88 and 0.12 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32548 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50424 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49848(2) 0.36342(3) 0.54654(2) 0.07624(16) Uani 1 1 d . . . . .
N1B N 0.4372(16) 0.397(3) 0.610(2) 0.063(3) Uani 0.117(6) 1 d G U P A 2
C1B C 0.3800(18) 0.351(3) 0.606(2) 0.063(3) Uani 0.117(6) 1 d G U P A 2
H1B H 0.369634 0.295266 0.574026 0.076 Uiso 0.117(6) 1 calc R U P A 2
C2B C 0.3382(13) 0.387(3) 0.651(2) 0.062(3) Uani 0.117(6) 1 d G U P A 2
H2B H 0.299932 0.356680 0.648118 0.074 Uiso 0.117(6) 1 calc R U P A 2
C3B C 0.3537(13) 0.470(2) 0.6985(15) 0.059(2) Uani 0.117(6) 1 d DG U P A 2
C4B C 0.4109(15) 0.5163(19) 0.7022(15) 0.061(3) Uani 0.117(6) 1 d G U P A 2
H4B H 0.421206 0.571714 0.734279 0.073 Uiso 0.117(6) 1 calc R U P A 2
C5B C 0.4526(12) 0.480(3) 0.658(2) 0.061(3) Uani 0.117(6) 1 d G U P A 2
H5B H 0.490909 0.510302 0.660187 0.074 Uiso 0.117(6) 1 calc R U P A 2
N2 N 0.57958(15) 0.3453(3) 0.49592(19) 0.0619(8) Uani 1 1 d . . . . .
C6A C 0.2727(2) 0.4592(3) 0.7268(2) 0.0591(10) Uani 0.883(6) 1 d D U P A 1
H6A H 0.236330 0.426087 0.709185 0.071 Uiso 0.883(6) 1 calc R U P A 1
C7A C 0.2734(2) 0.5193(4) 0.7859(2) 0.0576(10) Uani 0.883(6) 1 d D U P A 1
H7A H 0.309520 0.553484 0.803195 0.069 Uiso 0.883(6) 1 calc R U P A 1
C6B C 0.3098(12) 0.497(3) 0.7532(17) 0.059(2) Uani 0.117(6) 1 d D U P A 2
H6B H 0.331116 0.526743 0.795112 0.071 Uiso 0.117(6) 1 calc R U P A 2
C7B C 0.2511(14) 0.492(3) 0.7603(17) 0.060(3) Uani 0.117(6) 1 d D U P A 2
H7B H 0.225849 0.459884 0.722490 0.073 Uiso 0.117(6) 1 calc R U P A 2
C8 C 0.22066(17) 0.5348(3) 0.8257(2) 0.0652(10) Uani 1 1 d D . . . .
C9 C 0.16052(19) 0.5058(3) 0.7981(2) 0.0683(10) Uani 1 1 d . . . . .
H9 H 0.152141 0.476340 0.751620 0.082 Uiso 1 1 calc R U . . .
C10 C 0.11433(19) 0.5217(3) 0.8407(3) 0.0702(10) Uani 1 1 d . . . . .
H10 H 0.074595 0.502927 0.822972 0.084 Uiso 1 1 calc R U . . .
C11 C 0.1270(2) 0.5651(3) 0.9092(2) 0.0713(11) Uani 1 1 d . . . . .
H11 H 0.095620 0.575224 0.937738 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1846(2) 0.5935(4) 0.9360(3) 0.0767(11) Uani 1 1 d . . . . .
H12 H 0.192345 0.622340 0.982775 0.092 Uiso 1 1 calc R U . . .
C13 C 0.2316(2) 0.5799(4) 0.8947(2) 0.0727(11) Uani 1 1 d . . . . .
H13 H 0.270731 0.601115 0.913124 0.087 Uiso 1 1 calc R U . . .
C14 C 0.58770(17) 0.2646(3) 0.4515(2) 0.0612(9) Uani 1 1 d . . . . .
H14 H 0.556090 0.216591 0.441570 0.073 Uiso 1 1 calc R U . . .
C15 C 0.63932(17) 0.2484(3) 0.4200(2) 0.0614(9) Uani 1 1 d . . . . .
H15 H 0.642100 0.191007 0.389332 0.074 Uiso 1 1 calc R U . . .
C16 C 0.68768(16) 0.3174(3) 0.4337(2) 0.0569(8) Uani 1 1 d . . . . .
C17 C 0.68018(17) 0.4000(3) 0.4804(2) 0.0632(9) Uani 1 1 d . . . . .
H17 H 0.711468 0.448313 0.491631 0.076 Uiso 1 1 calc R U . . .
C18 C 0.62689(19) 0.4113(3) 0.5102(2) 0.0654(9) Uani 1 1 d . . . . .
H18 H 0.623318 0.467261 0.541877 0.078 Uiso 1 1 calc R U . . .
C19 C 0.74351(17) 0.2989(3) 0.4006(2) 0.0623(9) Uani 1 1 d . . . . .
H19 H 0.745133 0.239333 0.371579 0.075 Uiso 1 1 calc R U . . .
C20 C 0.79169(18) 0.3609(3) 0.4090(2) 0.0627(9) Uani 1 1 d . . . . .
H20 H 0.788184 0.421526 0.436339 0.075 Uiso 1 1 calc R U . . .
C21 C 0.84983(17) 0.3459(3) 0.3806(2) 0.0588(8) Uani 1 1 d . . . . .
C22 C 0.86124(18) 0.2668(4) 0.3325(2) 0.0697(10) Uani 1 1 d . . . . .
H22 H 0.830128 0.221514 0.313952 0.084 Uiso 1 1 calc R U . . .
C23 C 0.9189(2) 0.2552(4) 0.3121(3) 0.0741(11) Uani 1 1 d . . . . .
H23 H 0.926084 0.202059 0.279545 0.089 Uiso 1 1 calc R U . . .
C24 C 0.96518(19) 0.3199(4) 0.3388(3) 0.0710(10) Uani 1 1 d . . . . .
H24 H 1.004039 0.309759 0.325888 0.085 Uiso 1 1 calc R U . . .
C25 C 0.95408(19) 0.4006(4) 0.3850(3) 0.0726(11) Uani 1 1 d . . . . .
H25 H 0.985415 0.445937 0.402838 0.087 Uiso 1 1 calc R U . . .
C26 C 0.89713(18) 0.4144(3) 0.4048(2) 0.0658(9) Uani 1 1 d . . . . .
H26 H 0.889878 0.470472 0.434853 0.079 Uiso 1 1 calc R U . . .
S1 S 0.39698(4) 0.24783(9) 0.40262(5) 0.0669(3) Uani 1 1 d . . . . .
F1 F 0.39448(18) 0.2489(3) 0.26106(15) 0.1086(11) Uani 1 1 d . . . . .
F2 F 0.4528(2) 0.1339(3) 0.3140(2) 0.1155(12) Uani 1 1 d . . . . .
F3 F 0.47992(18) 0.2927(3) 0.31963(19) 0.1236(13) Uani 1 1 d . . . . .
O1 O 0.34232(15) 0.1866(4) 0.3887(2) 0.1041(12) Uani 1 1 d . . . . .
O2 O 0.3893(2) 0.3574(3) 0.4051(3) 0.1162(16) Uani 1 1 d . . . . .
O3 O 0.44086(13) 0.2078(3) 0.45973(15) 0.0789(8) Uani 1 1 d . . . . .
C27 C 0.4329(2) 0.2286(4) 0.3206(2) 0.0749(11) Uani 1 1 d . . . . .
N1A N 0.4245(2) 0.4017(5) 0.6081(3) 0.0611(10) Uani 0.883(6) 1 d . U P A 1
C1A C 0.3721(3) 0.3489(5) 0.5957(4) 0.0656(12) Uani 0.883(6) 1 d . U P A 1
H1A H 0.368639 0.297006 0.559865 0.079 Uiso 0.883(6) 1 calc R U P A 1
C2A C 0.3229(3) 0.3666(4) 0.6327(3) 0.0639(11) Uani 0.883(6) 1 d . U P A 1
H2A H 0.287426 0.327797 0.620988 0.077 Uiso 0.883(6) 1 calc R U P A 1
C3A C 0.3258(2) 0.4417(3) 0.6873(2) 0.0553(9) Uani 0.883(6) 1 d D U P A 1
C4A C 0.3804(3) 0.4970(4) 0.7004(3) 0.0623(11) Uani 0.883(6) 1 d . U P A 1
H4A H 0.384893 0.549054 0.736155 0.075 Uiso 0.883(6) 1 calc R U P A 1
C5A C 0.4277(2) 0.4752(4) 0.6610(3) 0.0631(10) Uani 0.883(6) 1 d . U P A 1
H5A H 0.463592 0.513185 0.671380 0.076 Uiso 0.883(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.94(2) . ?
Ag1 N2 2.137(3) . ?
Ag1 O3 2.754(3) . ?
Ag1 N1A 2.161(4) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.52(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.339(5) . ?
N2 C18 1.343(5) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.327(6) . ?
C6A C3A 1.476(6) . ?
C7A H7A 0.9300 . ?
C7A C8 1.468(5) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.55(2) . ?
C8 C9 1.413(6) . ?
C8 C13 1.385(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.361(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(5) . ?
C16 C17 1.381(6) . ?
C16 C19 1.466(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.321(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.462(5) . ?
C21 C22 1.384(6) . ?
C21 C26 1.392(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9300 . ?
S1 O1 1.436(4) . ?
S1 O2 1.408(4) . ?
S1 O3 1.431(3) . ?
S1 C27 1.808(5) . ?
F1 C27 1.324(5) . ?
F2 C27 1.295(5) . ?
F3 C27 1.325(6) . ?
N1A C1A 1.337(6) . ?
N1A C5A 1.345(6) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.374(7) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.381(6) . ?
C3A C4A 1.394(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.375(6) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 166.8(12) . . ?
N1B Ag1 O3 101.3(11) . . ?
N2 Ag1 O3 91.33(11) . . ?
N2 Ag1 N1A 170.66(17) . . ?
N1A Ag1 O3 98.01(16) . . ?
C1B N1B Ag1 126(2) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 114(2) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 118(3) . . ?
C4B C3B C6B 122(3) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.2(3) . . ?
C14 N2 C18 116.0(3) . . ?
C18 N2 Ag1 121.7(3) . . ?
C7A C6A H6A 117.9 . . ?
C7A C6A C3A 124.2(4) . . ?
C3A C6A H6A 117.9 . . ?
C6A C7A H7A 118.1 . . ?
C6A C7A C8 123.8(4) . . ?
C8 C7A H7A 118.1 . . ?
C3B C6B H6B 109.8 . . ?
C7B C6B C3B 140(3) . . ?
C7B C6B H6B 109.8 . . ?
C6B C7B H7B 117.0 . . ?
C6B C7B C8 126(3) . . ?
C8 C7B H7B 117.0 . . ?
C9 C8 C7A 124.0(4) . . ?
C9 C8 C7B 96.5(13) . . ?
C13 C8 C7A 117.0(4) . . ?
C13 C8 C7B 144.4(13) . . ?
C13 C8 C9 118.9(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
N2 C14 H14 117.9 . . ?
N2 C14 C15 124.1(4) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C19 119.7(4) . . ?
C17 C16 C15 116.5(3) . . ?
C17 C16 C19 123.8(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 123.1(4) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.8 . . ?
C20 C19 C16 124.5(4) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 116.0 . . ?
C19 C20 C21 127.9(4) . . ?
C21 C20 H20 116.0 . . ?
C22 C21 C20 124.3(4) . . ?
C22 C21 C26 117.9(4) . . ?
C26 C21 C20 117.8(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
O1 S1 C27 103.2(2) . . ?
O2 S1 O1 116.3(3) . . ?
O2 S1 O3 113.7(2) . . ?
O2 S1 C27 103.2(3) . . ?
O3 S1 O1 114.6(2) . . ?
O3 S1 C27 103.5(2) . . ?
S1 O3 Ag1 112.9(2) . . ?
F1 C27 S1 110.9(4) . . ?
F1 C27 F3 107.0(4) . . ?
F2 C27 S1 113.2(3) . . ?
F2 C27 F1 107.2(4) . . ?
F2 C27 F3 107.2(5) . . ?
F3 C27 S1 110.9(3) . . ?
C1A N1A Ag1 119.8(4) . . ?
C1A N1A C5A 115.9(4) . . ?
C5A N1A Ag1 124.2(4) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 124.0(5) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 119.8 . . ?
C1A C2A C3A 120.4(5) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A C6A 119.7(4) . . ?
C2A C3A C4A 115.8(4) . . ?
C4A C3A C6A 124.5(4) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(4) . . ?
C5A C4A H4A 119.7 . . ?
N1A C5A C4A 123.2(4) . . ?
N1A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?

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 N1B C1B C2B -175(4) . . . . ?
Ag1 N1B C5B C4B 175(3) . . . . ?
Ag1 N2 C14 C15 -177.9(3) . . . . ?
Ag1 N2 C18 C17 178.0(3) . . . . ?
Ag1 N1A C1A C2A 179.1(6) . . . . ?
Ag1 N1A C5A C4A -178.8(5) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -172(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -28(6) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -176(3) . . . . ?
C4B C3B C6B C7B 160(4) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.5(6) . . . . ?
C6A C7A C8 C9 -13.3(6) . . . . ?
C6A C7A C8 C13 166.1(4) . . . . ?
C6A C3A C4A C5A 179.8(4) . . . . ?
C7A C6A C3A C2A 170.9(5) . . . . ?
C7A C6A C3A C4A -9.6(7) . . . . ?
C7A C8 C9 C10 178.5(4) . . . . ?
C7A C8 C13 C12 -177.8(4) . . . . ?
C6B C3B C4B C5B 171(3) . . . . ?
C6B C7B C8 C9 179(3) . . . . ?
C6B C7B C8 C13 -6(5) . . . . ?
C7B C8 C9 C10 175.7(14) . . . . ?
C7B C8 C13 C12 -173(2) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C8 -1.5(7) . . . . ?
C13 C8 C9 C10 -0.9(6) . . . . ?
C14 N2 C18 C17 1.6(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C14 C15 C16 C19 179.1(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C19 C20 178.6(4) . . . . ?
C16 C17 C18 N2 -0.7(6) . . . . ?
C16 C19 C20 C21 177.1(4) . . . . ?
C17 C16 C19 C20 -2.9(6) . . . . ?
C18 N2 C14 C15 -1.5(6) . . . . ?
C19 C16 C17 C18 -179.0(4) . . . . ?
C19 C20 C21 C22 7.2(7) . . . . ?
C19 C20 C21 C26 -171.4(4) . . . . ?
C20 C21 C22 C23 -176.1(4) . . . . ?
C20 C21 C26 C25 175.1(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C21 C26 C25 -3.6(6) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C24 C25 C26 C21 1.9(7) . . . . ?
C26 C21 C22 C23 2.5(6) . . . . ?
O1 S1 O3 Ag1 -141.0(2) . . . . ?
O1 S1 C27 F1 51.9(4) . . . . ?
O1 S1 C27 F2 -68.7(4) . . . . ?
O1 S1 C27 F3 170.6(4) . . . . ?
O2 S1 O3 Ag1 -3.8(3) . . . . ?
O2 S1 C27 F1 -69.7(4) . . . . ?
O2 S1 C27 F2 169.8(4) . . . . ?
O2 S1 C27 F3 49.1(4) . . . . ?
O3 S1 C27 F1 171.5(3) . . . . ?
O3 S1 C27 F2 51.0(4) . . . . ?
O3 S1 C27 F3 -69.7(4) . . . . ?
C27 S1 O3 Ag1 107.47(19) . . . . ?
N1A C1A C2A C3A -0.9(8) . . . . ?
C1A N1A C5A C4A -0.5(7) . . . . ?
C1A C2A C3A C6A -179.6(5) . . . . ?
C1A C2A C3A C4A 0.9(7) . . . . ?
C2A C3A C4A C5A -0.6(7) . . . . ?
C3A C6A C7A C8 -178.9(4) . . . . ?
C3A C4A C5A N1A 0.5(8) . . . . ?
C5A N1A C1A C2A 0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.343
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_08_230_00
_database_code_depnum_ccdc_archive 'CCDC 2055938'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_101_08_230_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate anion about the sulfur atom.
;
_vrf_PLAT911_hut20_101_08_230_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         27 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.10270(10)
_cell_length_b                   12.71470(10)
_cell_length_c                   18.36400(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.5790(10)
_cell_angle_gamma                90
_cell_volume                     5115.73(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33759
_cell_measurement_temperature    230.04(10)
_cell_measurement_theta_max      77.2570
_cell_measurement_theta_min      4.0110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 -1 0.0740
-13 -2 7 0.2014
-11 -4 -4 0.1464
6 -7 -1 0.0747
5 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
11 5 -1 0.1328
5 5 9 0.1313
9 5 -7 0.1272
3 -1 -12 0.1012
0 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -3 8 0.0976
6 -6 7 0.0810
9 -4 6 0.0996
2 8 0 0.1267
4 -6 7 0.0948
3 -2 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
6 5 8 0.1247
7 -7 4 0.0717
-8 3 9 0.1739
-10 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.9824 6.3353 -0.6448 -0.5830 -0.7602 0.2867
-12.5890 -1.6693 6.5117 0.3541 -0.8546 -0.3797
-10.7934 -3.8161 -4.3657 -0.2760 -0.3620 -0.8904
6.1531 -7.4563 -0.5375 0.5152 0.6711 -0.5331
5.1563 6.2498 5.8829 0.1422 -0.1075 0.9840
7.8935 5.9256 4.1777 0.0854 0.1135 0.9899
6.7466 6.7316 3.2490 -0.0504 0.0401 0.9979
2.2060 -7.6253 3.9014 0.7791 0.3225 -0.5376
3.0430 -5.4266 -8.8772 -0.2664 0.6399 -0.7208
12.6873 2.8366 -5.1166 -0.3211 0.7755 0.5436
11.2012 5.1567 -1.1947 -0.2012 0.4875 0.8496
4.5073 4.5364 8.6551 0.4350 -0.1549 0.8870
8.7606 5.2437 -6.5415 -0.6373 0.4893 0.5954
2.9754 -1.3098 -11.7311 -0.7218 0.5525 -0.4168
0.4296 0.0587 11.7632 0.8584 -0.3039 0.4132
-5.7545 -6.3883 6.4170 0.7491 -0.2640 -0.6075
5.0301 5.6683 -8.0722 -0.8388 0.2958 0.4571
7.8200 -3.3637 7.8022 0.9045 0.3756 0.2020
5.8289 -5.5953 6.6021 0.9165 0.3801 -0.1244
9.3219 -4.3098 5.5082 0.8207 0.5649 0.0850
2.0803 8.1671 -0.2325 -0.4705 -0.1941 0.8608
3.6029 -6.2773 6.6810 0.9244 0.2741 -0.2651
2.9991 -2.4333 10.6890 0.9745 -0.0246 0.2229
4.9141 -7.1663 -4.7820 0.1679 0.7048 -0.6893
6.2081 -7.1873 2.0818 0.6903 0.5909 -0.4176
2.6980 -8.0985 0.2446 0.5504 0.4717 -0.6889
5.9236 4.6397 7.8211 0.3929 -0.0526 0.9181
6.7726 -6.5033 3.9324 0.7935 0.5456 -0.2696
-8.2786 3.0741 9.4934 0.3612 -0.8717 0.3312
-9.5382 -4.3013 7.3639 0.6269 -0.5951 -0.5028
-5.1302 4.6747 9.3355 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30792
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.432
_diffrn_reflns_theta_min         4.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0173952000
_diffrn_orient_matrix_UB_12      -0.0599734000
_diffrn_orient_matrix_UB_13      0.0726383000
_diffrn_orient_matrix_UB_21      0.0587536000
_diffrn_orient_matrix_UB_22      -0.0395167000
_diffrn_orient_matrix_UB_23      -0.0277869000
_diffrn_orient_matrix_UB_31      0.0344957000
_diffrn_orient_matrix_UB_32      0.0975611000
_diffrn_orient_matrix_UB_33      0.0333819000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4684
_reflns_number_total             5184
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+8.1069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.90 and 0.10 for sites A and B, respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32673 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50306 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49823(2) 0.36240(2) 0.54640(2) 0.06439(13) Uani 1 1 d . . . . .
N1B N 0.4371(16) 0.395(3) 0.609(2) 0.054(3) Uani 0.098(5) 1 d G U P A 2
C1B C 0.3796(17) 0.349(3) 0.606(2) 0.054(3) Uani 0.098(5) 1 d G U P A 2
H1B H 0.368898 0.293050 0.574423 0.064 Uiso 0.098(5) 1 calc R U P A 2
C2B C 0.3381(13) 0.388(3) 0.650(2) 0.053(3) Uani 0.098(5) 1 d G U P A 2
H2B H 0.299606 0.357596 0.647853 0.063 Uiso 0.098(5) 1 calc R U P A 2
C3B C 0.3540(13) 0.472(2) 0.6969(15) 0.050(2) Uani 0.098(5) 1 d DG U P A 2
C4B C 0.4115(15) 0.5174(19) 0.6999(14) 0.052(3) Uani 0.098(5) 1 d G U P A 2
H4B H 0.422206 0.573693 0.731345 0.063 Uiso 0.098(5) 1 calc R U P A 2
C5B C 0.4530(12) 0.479(3) 0.6559(19) 0.052(3) Uani 0.098(5) 1 d G U P A 2
H5B H 0.491499 0.509148 0.657915 0.062 Uiso 0.098(5) 1 calc R U P A 2
N2 N 0.57909(13) 0.3440(2) 0.49561(16) 0.0520(6) Uani 1 1 d . . . . .
C6A C 0.27279(16) 0.4588(3) 0.7262(2) 0.0502(8) Uani 0.902(5) 1 d D U P A 1
H6A H 0.236350 0.425578 0.708422 0.060 Uiso 0.902(5) 1 calc R U P A 1
C7A C 0.27353(16) 0.5189(3) 0.7854(2) 0.0488(8) Uani 0.902(5) 1 d D U P A 1
H7A H 0.309707 0.553320 0.802702 0.059 Uiso 0.902(5) 1 calc R U P A 1
C6B C 0.3101(12) 0.497(3) 0.7517(17) 0.051(2) Uani 0.098(5) 1 d D U P A 2
H6B H 0.331704 0.528307 0.793042 0.061 Uiso 0.098(5) 1 calc R U P A 2
C7B C 0.2517(14) 0.490(3) 0.7613(17) 0.052(3) Uani 0.098(5) 1 d D U P A 2
H7B H 0.226447 0.454578 0.724994 0.063 Uiso 0.098(5) 1 calc R U P A 2
C8 C 0.22074(15) 0.5345(3) 0.8254(2) 0.0542(8) Uani 1 1 d D . . . .
C9 C 0.16064(16) 0.5069(3) 0.7974(2) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.152122 0.478428 0.750577 0.068 Uiso 1 1 calc R U . . .
C10 C 0.11405(16) 0.5223(3) 0.8399(2) 0.0595(8) Uani 1 1 d . . . . .
H10 H 0.074198 0.503849 0.821737 0.071 Uiso 1 1 calc R U . . .
C11 C 0.12683(17) 0.5649(3) 0.9091(2) 0.0606(8) Uani 1 1 d . . . . .
H11 H 0.095476 0.574951 0.937570 0.073 Uiso 1 1 calc R U . . .
C12 C 0.18490(18) 0.5924(3) 0.9363(2) 0.0642(9) Uani 1 1 d . . . . .
H12 H 0.192921 0.620678 0.983323 0.077 Uiso 1 1 calc R U . . .
C13 C 0.23191(17) 0.5788(3) 0.8950(2) 0.0609(8) Uani 1 1 d . . . . .
H13 H 0.271276 0.599434 0.913683 0.073 Uiso 1 1 calc R U . . .
C14 C 0.58710(15) 0.2626(3) 0.45168(18) 0.0526(7) Uani 1 1 d . . . . .
H14 H 0.555558 0.214030 0.442171 0.063 Uiso 1 1 calc R U . . .
C15 C 0.63899(14) 0.2465(3) 0.41996(18) 0.0518(7) Uani 1 1 d . . . . .
H15 H 0.641762 0.188847 0.389443 0.062 Uiso 1 1 calc R U . . .
C16 C 0.68729(14) 0.3160(3) 0.43323(17) 0.0478(6) Uani 1 1 d . . . . .
C17 C 0.68001(15) 0.3995(3) 0.48001(19) 0.0535(7) Uani 1 1 d . . . . .
H17 H 0.711440 0.447854 0.491278 0.064 Uiso 1 1 calc R U . . .
C18 C 0.62646(16) 0.4110(3) 0.50972(19) 0.0550(7) Uani 1 1 d . . . . .
H18 H 0.622753 0.467520 0.540959 0.066 Uiso 1 1 calc R U . . .
C19 C 0.74311(14) 0.2980(3) 0.40042(18) 0.0517(7) Uani 1 1 d . . . . .
H19 H 0.744880 0.238093 0.371720 0.062 Uiso 1 1 calc R U . . .
C20 C 0.79138(15) 0.3607(3) 0.4085(2) 0.0523(7) Uani 1 1 d . . . . .
H20 H 0.787752 0.421726 0.435539 0.063 Uiso 1 1 calc R U . . .
C21 C 0.84963(14) 0.3460(3) 0.38036(18) 0.0497(7) Uani 1 1 d . . . . .
C22 C 0.86106(16) 0.2663(3) 0.3326(2) 0.0598(8) Uani 1 1 d . . . . .
H22 H 0.829860 0.220601 0.314248 0.072 Uiso 1 1 calc R U . . .
C23 C 0.91875(17) 0.2543(3) 0.3120(2) 0.0632(9) Uani 1 1 d . . . . .
H23 H 0.925856 0.200764 0.279671 0.076 Uiso 1 1 calc R U . . .
C24 C 0.96541(16) 0.3203(3) 0.3385(2) 0.0614(8) Uani 1 1 d . . . . .
H24 H 1.004258 0.310468 0.325437 0.074 Uiso 1 1 calc R U . . .
C25 C 0.95444(16) 0.4012(3) 0.3847(2) 0.0616(8) Uani 1 1 d . . . . .
H25 H 0.985881 0.446660 0.402654 0.074 Uiso 1 1 calc R U . . .
C26 C 0.89707(15) 0.4150(3) 0.40444(19) 0.0552(7) Uani 1 1 d . . . . .
H26 H 0.889795 0.471426 0.434347 0.066 Uiso 1 1 calc R U . . .
S1 S 0.39644(4) 0.24659(7) 0.40256(4) 0.0542(2) Uani 1 1 d . . . . .
F1 F 0.39376(15) 0.2492(2) 0.26041(12) 0.0924(8) Uani 1 1 d . . . . .
F2 F 0.45276(17) 0.1334(2) 0.31364(17) 0.0969(9) Uani 1 1 d . . . . .
F3 F 0.47932(15) 0.2938(3) 0.31975(15) 0.1028(9) Uani 1 1 d . . . . .
O1 O 0.34146(12) 0.1861(3) 0.38832(18) 0.0859(9) Uani 1 1 d . . . . .
O2 O 0.38861(19) 0.3573(2) 0.4056(2) 0.0925(11) Uani 1 1 d . . . . .
O3 O 0.44073(11) 0.2057(2) 0.45981(13) 0.0659(7) Uani 1 1 d . . . . .
C27 C 0.43265(19) 0.2289(3) 0.32032(19) 0.0616(8) Uani 1 1 d . . . . .
N1A N 0.42448(17) 0.4012(4) 0.6078(3) 0.0507(8) Uani 0.902(5) 1 d . U P A 1
C1A C 0.3717(2) 0.3479(4) 0.5952(3) 0.0551(10) Uani 0.902(5) 1 d . U P A 1
H1A H 0.368272 0.295838 0.559367 0.066 Uiso 0.902(5) 1 calc R U P A 1
C2A C 0.3226(2) 0.3658(3) 0.6321(2) 0.0537(9) Uani 0.902(5) 1 d . U P A 1
H2A H 0.286950 0.326977 0.620274 0.064 Uiso 0.902(5) 1 calc R U P A 1
C3A C 0.32581(18) 0.4412(3) 0.68677(19) 0.0473(8) Uani 0.902(5) 1 d D U P A 1
C4A C 0.3805(2) 0.4968(3) 0.7001(2) 0.0537(9) Uani 0.902(5) 1 d . U P A 1
H4A H 0.385168 0.549092 0.735785 0.064 Uiso 0.902(5) 1 calc R U P A 1
C5A C 0.42783(19) 0.4746(3) 0.6605(2) 0.0543(8) Uani 0.902(5) 1 d . U P A 1
H5A H 0.463892 0.512600 0.670847 0.065 Uiso 0.902(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.93(2) . ?
Ag1 N2 2.135(3) . ?
Ag1 O3 2.753(3) . ?
Ag1 N1A 2.158(3) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.52(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.339(4) . ?
N2 C18 1.348(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.326(5) . ?
C6A C3A 1.474(5) . ?
C7A H7A 0.9300 . ?
C7A C8 1.472(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.54(2) . ?
C8 C9 1.404(5) . ?
C8 C13 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.368(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 C17 1.389(5) . ?
C16 C19 1.461(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.324(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.462(5) . ?
C21 C22 1.385(5) . ?
C21 C26 1.394(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9300 . ?
S1 O1 1.433(3) . ?
S1 O2 1.421(3) . ?
S1 O3 1.436(3) . ?
S1 C27 1.814(4) . ?
F1 C27 1.329(4) . ?
F2 C27 1.305(4) . ?
F3 C27 1.322(5) . ?
N1A C1A 1.341(5) . ?
N1A C5A 1.339(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.373(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.384(5) . ?
C3A C4A 1.394(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.379(5) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 167.4(11) . . ?
N1B Ag1 O3 101.0(11) . . ?
N2 Ag1 O3 91.01(9) . . ?
N2 Ag1 N1A 170.70(14) . . ?
N1A Ag1 O3 98.29(13) . . ?
C1B N1B Ag1 127(2) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 113(2) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 116(3) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 123(3) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.2(2) . . ?
C14 N2 C18 116.3(3) . . ?
C18 N2 Ag1 121.4(2) . . ?
C7A C6A H6A 117.8 . . ?
C7A C6A C3A 124.4(3) . . ?
C3A C6A H6A 117.8 . . ?
C6A C7A H7A 117.9 . . ?
C6A C7A C8 124.2(4) . . ?
C8 C7A H7A 117.9 . . ?
C3B C6B H6B 108.9 . . ?
C7B C6B C3B 142(3) . . ?
C7B C6B H6B 108.9 . . ?
C6B C7B H7B 116.1 . . ?
C6B C7B C8 128(3) . . ?
C8 C7B H7B 116.1 . . ?
C9 C8 C7A 123.9(3) . . ?
C9 C8 C7B 97.1(13) . . ?
C13 C8 C7A 117.2(3) . . ?
C13 C8 C7B 143.8(14) . . ?
C13 C8 C9 118.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
N2 C14 H14 118.1 . . ?
N2 C14 C15 123.8(3) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.6(3) . . ?
C15 C16 C19 120.1(3) . . ?
C17 C16 C19 123.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.0(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.6 . . ?
C20 C19 C16 124.8(3) . . ?
C20 C19 H19 117.6 . . ?
C19 C20 H20 115.9 . . ?
C19 C20 C21 128.1(3) . . ?
C21 C20 H20 115.9 . . ?
C22 C21 C20 124.1(3) . . ?
C22 C21 C26 118.0(3) . . ?
C26 C21 C20 117.9(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
O1 S1 O3 114.76(19) . . ?
O1 S1 C27 103.79(19) . . ?
O2 S1 O1 115.8(2) . . ?
O2 S1 O3 113.9(2) . . ?
O2 S1 C27 103.0(2) . . ?
O3 S1 C27 103.40(16) . . ?
S1 O3 Ag1 112.27(16) . . ?
F1 C27 S1 110.9(3) . . ?
F2 C27 S1 112.8(3) . . ?
F2 C27 F1 107.1(3) . . ?
F2 C27 F3 107.7(4) . . ?
F3 C27 S1 111.1(3) . . ?
F3 C27 F1 107.0(3) . . ?
C1A N1A Ag1 119.6(3) . . ?
C5A N1A Ag1 124.3(3) . . ?
C5A N1A C1A 116.1(3) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 123.9(4) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.2(4) . . ?
C3A C2A H2A 119.9 . . ?
C2A C3A C6A 119.6(3) . . ?
C2A C3A C4A 116.1(3) . . ?
C4A C3A C6A 124.4(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(3) . . ?
C5A C4A H4A 119.9 . . ?
N1A C5A C4A 123.4(3) . . ?
N1A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?

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 N1B C1B C2B -174(4) . . . . ?
Ag1 N1B C5B C4B 174(3) . . . . ?
Ag1 N2 C14 C15 -178.0(3) . . . . ?
Ag1 N2 C18 C17 177.7(3) . . . . ?
Ag1 N1A C1A C2A 179.1(4) . . . . ?
Ag1 N1A C5A C4A -178.7(4) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -170(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -28(6) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -174(3) . . . . ?
C4B C3B C6B C7B 162(4) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 0.7(5) . . . . ?
C6A C7A C8 C9 -14.3(5) . . . . ?
C6A C7A C8 C13 165.4(4) . . . . ?
C6A C3A C4A C5A 179.8(4) . . . . ?
C7A C6A C3A C2A 170.9(4) . . . . ?
C7A C6A C3A C4A -9.7(6) . . . . ?
C7A C8 C9 C10 178.4(3) . . . . ?
C7A C8 C13 C12 -177.8(3) . . . . ?
C6B C3B C4B C5B 170(3) . . . . ?
C6B C7B C8 C9 175(4) . . . . ?
C6B C7B C8 C13 -11(6) . . . . ?
C7B C8 C9 C10 174.1(15) . . . . ?
C7B C8 C13 C12 -170(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C8 C13 C12 1.9(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C8 -1.5(6) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C14 N2 C18 C17 1.5(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C14 C15 C16 C19 178.9(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C15 C16 C19 C20 178.6(3) . . . . ?
C16 C17 C18 N2 -0.1(5) . . . . ?
C16 C19 C20 C21 177.1(3) . . . . ?
C17 C16 C19 C20 -3.2(5) . . . . ?
C18 N2 C14 C15 -1.8(5) . . . . ?
C19 C16 C17 C18 -179.2(3) . . . . ?
C19 C20 C21 C22 7.3(6) . . . . ?
C19 C20 C21 C26 -171.1(4) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C20 C21 C26 C25 175.0(3) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C21 C26 C25 -3.5(5) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C21 2.2(6) . . . . ?
C26 C21 C22 C23 2.3(5) . . . . ?
O1 S1 O3 Ag1 -140.78(18) . . . . ?
O1 S1 C27 F1 50.9(3) . . . . ?
O1 S1 C27 F2 -69.2(4) . . . . ?
O1 S1 C27 F3 169.8(3) . . . . ?
O2 S1 O3 Ag1 -4.1(2) . . . . ?
O2 S1 C27 F1 -70.2(3) . . . . ?
O2 S1 C27 F2 169.7(3) . . . . ?
O2 S1 C27 F3 48.7(3) . . . . ?
O3 S1 C27 F1 171.0(3) . . . . ?
O3 S1 C27 F2 50.9(3) . . . . ?
O3 S1 C27 F3 -70.1(3) . . . . ?
C27 S1 O3 Ag1 106.91(16) . . . . ?
N1A C1A C2A C3A -1.1(7) . . . . ?
C1A N1A C5A C4A -0.5(6) . . . . ?
C1A C2A C3A C6A -179.5(4) . . . . ?
C1A C2A C3A C4A 1.0(6) . . . . ?
C2A C3A C4A C5A -0.8(6) . . . . ?
C3A C6A C7A C8 -178.8(3) . . . . ?
C3A C4A C5A N1A 0.5(6) . . . . ?
C5A N1A C1A C2A 0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.350
_oxdiff_exptl_absorpt_empirical_full_min 0.380
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_11_290_00
_database_code_depnum_ccdc_archive 'CCDC 2055941'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_hut20_101_11_290_00 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.13 Report
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT230_hut20_101_11_290_00 
;
PROBLEM: Hirshfeld Test Diff for    C8       --C13      .        5.9 s.u.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT234_hut20_101_11_290_00 
;
PROBLEM: Large Hirshfeld Difference F3B      --C27B     .       0.17 Ang.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT241_hut20_101_11_290_00 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Ag1 Check 
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT242_hut20_101_11_290_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to significant disorder of the triflate anion about the sulfur
          atom.
;
_vrf_PLAT260_hut20_101_11_290_00 
;
PROBLEM: Large Average Ueq of Residue Including       Ag1      0.139 Check 
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT331_hut20_101_11_290_00 
;
PROBLEM: Small Aver Phenyl C-C Dist C21      --C26      .       1.36 Ang.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT342_hut20_101_11_290_00 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01116 Ang.  
RESPONSE: At this temperature, the reflections started to become more 
          elongated and the high angle data became weaker.
;
_vrf_PLAT906_hut20_101_11_290_00 
;
PROBLEM: Large K Value in the Analysis of Variance ......      8.114 Check 
RESPONSE: At this temperature, the reflections started to become more 
          elongated and the high angle data became weaker.
;
_vrf_PLAT911_hut20_101_11_290_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         61 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.6960(7)
_cell_length_b                   12.8357(5)
_cell_length_c                   18.1558(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.635(3)
_cell_angle_gamma                90
_cell_volume                     5271.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12920
_cell_measurement_temperature    290.05(10)
_cell_measurement_theta_max      72.4570
_cell_measurement_theta_min      3.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 7 -1 0.0740
-13 -2 6 0.2014
-11 -4 -5 0.1464
6 -8 -1 0.0747
6 6 6 0.1214
9 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
12 5 -1 0.1328
5 4 9 0.1313
9 5 -6 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 8 0.0976
6 -6 7 0.0810
10 -5 6 0.0996
2 8 0 0.1267
4 -6 7 0.0948
3 -3 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
2 -8 0 0.0807
7 5 8 0.1247
7 -7 4 0.0717
-8 3 9 0.1739
-10 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-8.9883 6.5322 -0.7226 -0.5830 -0.7602 0.2867
-12.8421 -1.5694 6.1480 0.3541 -0.8546 -0.3797
-11.4117 -3.6423 -4.6396 -0.2760 -0.3620 -0.8904
5.9905 -7.6083 -0.5334 0.5152 0.6711 -0.5331
5.7601 6.1645 6.0638 0.1422 -0.1075 0.9840
8.5133 5.8157 4.4275 0.0854 0.1135 0.9899
7.3404 6.6561 3.4957 -0.0504 0.0401 0.9979
2.0510 -7.7692 3.7783 0.7791 0.3225 -0.5376
2.6296 -5.4225 -8.8364 -0.2664 0.6399 -0.7208
13.0364 2.7304 -4.7407 -0.3211 0.7755 0.5436
11.7253 5.0501 -0.8414 -0.2012 0.4875 0.8496
5.0987 4.4149 8.7674 0.4350 -0.1549 0.8870
9.0570 5.2330 -6.1969 -0.6373 0.4893 0.5954
2.6567 -1.2364 -11.5927 -0.7218 0.5525 -0.4168
0.7950 -0.0767 11.6772 0.8584 -0.3039 0.4132
-6.0160 -6.4309 6.1192 0.7491 -0.2640 -0.6075
5.1892 5.7334 -7.7901 -0.8388 0.2958 0.4571
8.1356 -3.5956 7.8499 0.9045 0.3756 0.2020
5.9512 -5.8045 6.5745 0.9165 0.3801 -0.1244
9.5720 -4.5472 5.5908 0.8207 0.5649 0.0850
2.4955 8.2120 -0.0344 -0.4705 -0.1941 0.8608
3.6315 -6.4604 6.5908 0.9244 0.2741 -0.2651
3.2987 -2.6173 10.6231 0.9745 -0.0246 0.2229
4.6012 -7.2506 -4.7652 0.1679 0.7048 -0.6893
6.1369 -7.3666 2.0705 0.6903 0.5909 -0.4176
2.4278 -8.2136 0.1537 0.5504 0.4717 -0.6889
6.5367 4.5073 7.9736 0.3929 -0.0526 0.9181
6.8034 -6.7052 3.9310 0.7935 0.5456 -0.2696
-8.1059 3.1197 9.2881 0.3612 -0.8717 0.3312
-9.7917 -4.2796 7.0126 0.6269 -0.5951 -0.5028
-4.7981 4.6897 9.2308 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30335
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.860
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0144558000
_diffrn_orient_matrix_UB_12      -0.0613864000
_diffrn_orient_matrix_UB_13      0.0721244000
_diffrn_orient_matrix_UB_21      0.0571213000
_diffrn_orient_matrix_UB_22      -0.0411148000
_diffrn_orient_matrix_UB_23      -0.0301876000
_diffrn_orient_matrix_UB_31      0.0341370000
_diffrn_orient_matrix_UB_32      0.0945887000
_diffrn_orient_matrix_UB_33      0.0336846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             5144
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     449
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1210P)²+3.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2313
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.81 and 0.19 for sites A and B, respectively. The triflate molecule also became highly disordered at this temperature with all atoms except S1 and O3 being modeled as split sites. The A and B sites of the triflate moiety had occupancies of 0.49 and 0.51 respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32268 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.49331 with sigma of 0.02
 S1-O1A = S1-O2A = S1-O3 = S1-O1B = S1-O2B
 1.43 with sigma of 0.02
 C27A-F1A = C27A-F2A = C27A-F3A
 1.35784 with sigma of 0.02
 C27B-F1B = C27B-F2B = C27B-F3B
 1.35784 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim O1A \\sim O2A \\sim O3 \\sim C27A \\sim F1A \\sim F2A \\sim F3A \\sim
C27B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C27B)=1-FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C27A)=FVAR(5)
 1(DFIX)=1(DFIX)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50502(2) 0.38538(5) 0.55265(3) 0.1417(4) Uani 1 1 d . . . . .
N1B N 0.4336(15) 0.412(3) 0.605(2) 0.114(3) Uani 0.193(10) 1 d G U P A 2
C1B C 0.3753(17) 0.378(3) 0.595(2) 0.115(3) Uani 0.193(10) 1 d G U P A 2
H1B H 0.363775 0.332382 0.556467 0.138 Uiso 0.193(10) 1 calc R U P A 2
C2B C 0.3344(12) 0.411(3) 0.643(2) 0.115(3) Uani 0.193(10) 1 d G U P A 2
H2B H 0.295475 0.387866 0.636445 0.138 Uiso 0.193(10) 1 calc R U P A 2
C3B C 0.3517(13) 0.478(3) 0.7005(18) 0.113(2) Uani 0.193(10) 1 d DG U P A 2
C4B C 0.4099(15) 0.513(2) 0.7102(15) 0.113(3) Uani 0.193(10) 1 d G U P A 2
H4B H 0.421483 0.557718 0.748751 0.136 Uiso 0.193(10) 1 calc R U P A 2
C5B C 0.4508(11) 0.479(3) 0.662(2) 0.115(3) Uani 0.193(10) 1 d G U P A 2
H5B H 0.489784 0.502234 0.668774 0.137 Uiso 0.193(10) 1 calc R U P A 2
N2 N 0.5854(2) 0.3651(5) 0.5028(3) 0.1220(16) Uani 1 1 d . . . . .
C6A C 0.2761(4) 0.4663(6) 0.7369(4) 0.1105(19) Uani 0.807(10) 1 d D U P A 1
H6A H 0.242172 0.429513 0.720719 0.133 Uiso 0.807(10) 1 calc R U P A 1
C7A C 0.2739(4) 0.5300(6) 0.7940(4) 0.113(2) Uani 0.807(10) 1 d D U P A 1
H7A H 0.307691 0.567045 0.810219 0.136 Uiso 0.807(10) 1 calc R U P A 1
C6B C 0.3077(13) 0.506(3) 0.7536(18) 0.114(3) Uani 0.193(10) 1 d D U P A 2
H6B H 0.327725 0.541694 0.792403 0.136 Uiso 0.193(10) 1 calc R U P A 2
C7B C 0.2517(13) 0.500(3) 0.7682(17) 0.113(4) Uani 0.193(10) 1 d D U P A 2
H7B H 0.227610 0.462026 0.733805 0.136 Uiso 0.193(10) 1 calc R U P A 2
C8 C 0.2203(3) 0.5441(5) 0.8324(4) 0.126(2) Uani 1 1 d D . . . .
C9 C 0.1640(3) 0.5048(7) 0.8096(5) 0.144(2) Uani 1 1 d . . . . .
H9 H 0.157529 0.467588 0.765794 0.173 Uiso 1 1 calc R U . . .
C10 C 0.1185(3) 0.5229(7) 0.8541(6) 0.150(3) Uani 1 1 d . . . . .
H10 H 0.080912 0.497642 0.839815 0.180 Uiso 1 1 calc R U . . .
C11 C 0.1274(4) 0.5759(7) 0.9173(5) 0.139(2) Uani 1 1 d . . . . .
H11 H 0.096175 0.586399 0.946584 0.167 Uiso 1 1 calc R U . . .
C12 C 0.1807(5) 0.6140(7) 0.9389(6) 0.155(3) Uani 1 1 d . . . . .
H12 H 0.186177 0.650860 0.983010 0.186 Uiso 1 1 calc R U . . .
C13 C 0.2270(4) 0.5996(6) 0.8972(5) 0.145(2) Uani 1 1 d . . . . .
H13 H 0.263715 0.627685 0.912621 0.173 Uiso 1 1 calc R U . . .
C14 C 0.5922(3) 0.2905(7) 0.4508(4) 0.139(2) Uani 1 1 d . . . . .
H14 H 0.560187 0.247775 0.436820 0.166 Uiso 1 1 calc R U . . .
C15 C 0.6439(3) 0.2752(7) 0.4179(4) 0.142(2) Uani 1 1 d . . . . .
H15 H 0.645597 0.224500 0.381540 0.170 Uiso 1 1 calc R U . . .
C16 C 0.6919(3) 0.3325(6) 0.4376(4) 0.1163(17) Uani 1 1 d . . . . .
C17 C 0.6872(3) 0.4050(6) 0.4895(5) 0.135(2) Uani 1 1 d . . . . .
H17 H 0.719673 0.446360 0.504200 0.162 Uiso 1 1 calc R U . . .
C18 C 0.6333(4) 0.4195(6) 0.5223(5) 0.139(2) Uani 1 1 d . . . . .
H18 H 0.631637 0.469538 0.559144 0.167 Uiso 1 1 calc R U . . .
C19 C 0.7488(3) 0.3129(6) 0.4031(4) 0.1242(18) Uani 1 1 d . . . . .
H19 H 0.748566 0.259350 0.368629 0.149 Uiso 1 1 calc R U . . .
C20 C 0.7968(3) 0.3610(6) 0.4158(4) 0.1235(19) Uani 1 1 d . . . . .
H20 H 0.796327 0.415324 0.449719 0.148 Uiso 1 1 calc R U . . .
C21 C 0.8529(3) 0.3431(5) 0.3846(3) 0.1090(16) Uani 1 1 d . . . . .
C22 C 0.8624(3) 0.2753(6) 0.3292(4) 0.1273(19) Uani 1 1 d . . . . .
H22 H 0.830922 0.238607 0.305745 0.153 Uiso 1 1 calc R U . . .
C23 C 0.9193(3) 0.2610(6) 0.3078(4) 0.134(2) Uani 1 1 d . . . . .
H23 H 0.925762 0.214668 0.269889 0.161 Uiso 1 1 calc R U . . .
C24 C 0.9653(3) 0.3141(6) 0.3418(4) 0.129(2) Uani 1 1 d . . . . .
H24 H 1.003592 0.302059 0.329150 0.154 Uiso 1 1 calc R U . . .
C25 C 0.9548(4) 0.3859(7) 0.3951(5) 0.149(3) Uani 1 1 d . . . . .
H25 H 0.985780 0.424580 0.417918 0.178 Uiso 1 1 calc R U . . .
C26 C 0.8996(4) 0.3999(7) 0.4141(5) 0.148(3) Uani 1 1 d . . . . .
H26 H 0.892883 0.450703 0.449024 0.178 Uiso 1 1 calc R U . . .
S1 S 0.41553(9) 0.28281(19) 0.40140(9) 0.1359(6) Uani 1 1 d D U . . .
F1A F 0.4418(8) 0.1210(9) 0.3117(8) 0.181(4) Uani 0.490(7) 1 d D U P B 1
F2A F 0.4203(7) 0.2419(11) 0.2565(6) 0.182(4) Uani 0.490(7) 1 d D U P B 1
F3A F 0.4995(6) 0.2638(12) 0.3123(6) 0.209(4) Uani 0.490(7) 1 d D U P B 1
O1A O 0.4175(8) 0.3842(10) 0.3808(10) 0.167(4) Uani 0.490(7) 1 d D U P B 1
O2A O 0.3598(6) 0.2257(13) 0.3892(8) 0.188(4) Uani 0.490(7) 1 d D U P B 1
C27A C 0.4468(9) 0.2226(13) 0.3194(10) 0.158(3) Uani 0.490(7) 1 d D U P B 1
F1B F 0.4695(7) 0.1556(14) 0.3286(8) 0.192(4) Uani 0.510(7) 1 d D U P B 2
F2B F 0.3773(7) 0.2334(10) 0.2740(6) 0.186(4) Uani 0.510(7) 1 d D U P B 2
F3B F 0.3710(7) 0.1210(9) 0.3642(7) 0.202(4) Uani 0.510(7) 1 d D U P B 2
O1B O 0.4524(6) 0.3712(10) 0.3758(8) 0.146(4) Uani 0.510(7) 1 d D U P B 2
O2B O 0.3600(5) 0.3221(11) 0.4170(7) 0.165(4) Uani 0.510(7) 1 d D U P B 2
C27B C 0.4096(7) 0.1921(15) 0.3355(9) 0.162(3) Uani 0.510(7) 1 d D U P B 2
O3 O 0.4481(2) 0.2340(5) 0.4619(2) 0.1513(16) Uani 1 1 d D U . . .
N1A N 0.4312(4) 0.4181(9) 0.6173(5) 0.1106(15) Uani 0.807(10) 1 d . U P A 1
C1A C 0.3820(5) 0.3637(8) 0.6063(6) 0.117(2) Uani 0.807(10) 1 d . U P A 1
H1A H 0.381245 0.311016 0.571095 0.141 Uiso 0.807(10) 1 calc R U P A 1
C2A C 0.3316(4) 0.3780(7) 0.6424(6) 0.117(2) Uani 0.807(10) 1 d . U P A 1
H2A H 0.298122 0.338212 0.629528 0.141 Uiso 0.807(10) 1 calc R U P A 1
C3A C 0.3309(4) 0.4508(6) 0.6971(4) 0.1073(17) Uani 0.807(10) 1 d D U P A 1
C4A C 0.3812(5) 0.5031(7) 0.7111(5) 0.1183(18) Uani 0.807(10) 1 d . U P A 1
H4A H 0.383751 0.551793 0.749179 0.142 Uiso 0.807(10) 1 calc R U P A 1
C5A C 0.4311(4) 0.4873(7) 0.6698(5) 0.1169(18) Uani 0.807(10) 1 d . U P A 1
H5A H 0.464714 0.527584 0.680660 0.140 Uiso 0.807(10) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.97(2) . ?
Ag1 N2 2.117(6) . ?
Ag1 O3 2.795(6) . ?
Ag1 N1A 2.163(8) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.48(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.362(10) . ?
N2 C18 1.316(10) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.324(10) . ?
C6A C3A 1.500(10) . ?
C7A H7A 0.9300 . ?
C7A C8 1.462(9) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.53(2) . ?
C8 C9 1.404(11) . ?
C8 C13 1.373(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.335(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.373(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.339(10) . ?
C16 C17 1.334(11) . ?
C16 C19 1.501(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.417(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.257(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.453(9) . ?
C21 C22 1.361(9) . ?
C21 C26 1.360(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.338(11) . ?
C26 H26 0.9300 . ?
S1 O1A 1.356(14) . ?
S1 O2A 1.463(14) . ?
S1 C27A 1.87(2) . ?
S1 O1B 1.506(10) . ?
S1 O2B 1.407(10) . ?
S1 C27B 1.666(19) . ?
S1 O3 1.419(5) . ?
F1A C27A 1.315(17) . ?
F2A C27A 1.270(16) . ?
F3A C27A 1.325(17) . ?
F1B C27B 1.452(16) . ?
F2B C27B 1.390(14) . ?
F3B C27B 1.395(16) . ?
N1A C1A 1.320(11) . ?
N1A C5A 1.302(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.374(12) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.365(12) . ?
C3A C4A 1.331(12) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.423(12) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 175.5(11) . . ?
N1B Ag1 O3 92.5(11) . . ?
N2 Ag1 O3 92.1(2) . . ?
N2 Ag1 N1A 171.0(3) . . ?
N1A Ag1 O3 96.5(3) . . ?
C1B N1B Ag1 134(2) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 106(2) . . ?
N1B C1B H1B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 118(3) . . ?
C4B C3B C6B 122(3) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 122.2(5) . . ?
C18 N2 Ag1 122.7(6) . . ?
C18 N2 C14 114.9(6) . . ?
C7A C6A H6A 118.6 . . ?
C7A C6A C3A 122.9(8) . . ?
C3A C6A H6A 118.6 . . ?
C6A C7A H7A 118.8 . . ?
C6A C7A C8 122.4(8) . . ?
C8 C7A H7A 118.8 . . ?
C3B C6B H6B 107.3 . . ?
C7B C6B C3B 145(3) . . ?
C7B C6B H6B 107.3 . . ?
C6B C7B H7B 114.8 . . ?
C6B C7B C8 130(3) . . ?
C8 C7B H7B 114.8 . . ?
C9 C8 C7A 126.0(8) . . ?
C9 C8 C7B 96.4(14) . . ?
C13 C8 C7A 115.7(8) . . ?
C13 C8 C7B 145.3(15) . . ?
C13 C8 C9 118.3(7) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(8) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(10) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.5(7) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(8) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C19 120.4(7) . . ?
C17 C16 C15 117.5(7) . . ?
C17 C16 C19 122.1(7) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 122.6(8) . . ?
N2 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C16 C19 H19 116.5 . . ?
C20 C19 C16 127.1(7) . . ?
C20 C19 H19 116.5 . . ?
C19 C20 H20 115.7 . . ?
C19 C20 C21 128.6(8) . . ?
C21 C20 H20 115.7 . . ?
C22 C21 C20 125.9(7) . . ?
C26 C21 C20 116.2(6) . . ?
C26 C21 C22 118.0(6) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 118.6 . . ?
C25 C26 C21 122.9(7) . . ?
C25 C26 H26 118.6 . . ?
O1A S1 O2A 119.1(10) . . ?
O1A S1 C27A 98.9(9) . . ?
O1A S1 O3 127.6(8) . . ?
O2A S1 C27A 92.9(8) . . ?
O1B S1 C27B 108.6(9) . . ?
O2B S1 O1B 108.8(8) . . ?
O2B S1 C27B 111.9(8) . . ?
O2B S1 O3 114.9(5) . . ?
O3 S1 O2A 106.6(6) . . ?
O3 S1 C27A 103.1(6) . . ?
O3 S1 O1B 107.7(6) . . ?
O3 S1 C27B 104.7(6) . . ?
F1A C27A S1 117.4(15) . . ?
F1A C27A F3A 117.1(19) . . ?
F2A C27A S1 117.0(14) . . ?
F2A C27A F1A 93.9(15) . . ?
F2A C27A F3A 101.5(17) . . ?
F3A C27A S1 108.4(11) . . ?
F1B C27B S1 105.4(12) . . ?
F2B C27B S1 108.5(12) . . ?
F2B C27B F1B 119.3(16) . . ?
F2B C27B F3B 104.0(13) . . ?
F3B C27B S1 101.9(11) . . ?
F3B C27B F1B 116.2(16) . . ?
S1 O3 Ag1 109.7(3) . . ?
C1A N1A Ag1 119.9(7) . . ?
C5A N1A Ag1 125.3(7) . . ?
C5A N1A C1A 114.8(7) . . ?
N1A C1A H1A 117.1 . . ?
N1A C1A C2A 125.7(8) . . ?
C2A C1A H1A 117.1 . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.9(9) . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A C6A 120.0(8) . . ?
C4A C3A C6A 124.9(7) . . ?
C4A C3A C2A 115.0(7) . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122.3(7) . . ?
C5A C4A H4A 118.8 . . ?
N1A C5A C4A 122.2(8) . . ?
N1A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?

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 N1B C1B C2B 179(4) . . . . ?
Ag1 N1B C5B C4B -180(3) . . . . ?
Ag1 N2 C14 C15 -179.6(6) . . . . ?
Ag1 N2 C18 C17 179.3(5) . . . . ?
Ag1 N1A C1A C2A -178.5(8) . . . . ?
Ag1 N1A C5A C4A -178.7(8) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -176(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -9(7) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -177(4) . . . . ?
C4B C3B C6B C7B 175(5) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 2.0(12) . . . . ?
C6A C7A C8 C9 -8.5(12) . . . . ?
C6A C7A C8 C13 170.2(7) . . . . ?
C6A C3A C4A C5A -177.9(8) . . . . ?
C7A C6A C3A C2A 174.9(8) . . . . ?
C7A C6A C3A C4A -4.7(12) . . . . ?
C7A C8 C9 C10 177.9(7) . . . . ?
C7A C8 C13 C12 -177.4(7) . . . . ?
C6B C3B C4B C5B 175(3) . . . . ?
C6B C7B C8 C9 -179(4) . . . . ?
C6B C7B C8 C13 -2(6) . . . . ?
C7B C8 C9 C10 177.7(15) . . . . ?
C7B C8 C13 C12 -176(3) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C9 C8 C13 C12 1.4(11) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C10 C11 C12 C13 -0.1(13) . . . . ?
C11 C12 C13 C8 -1.0(12) . . . . ?
C13 C8 C9 C10 -0.8(10) . . . . ?
C14 N2 C18 C17 2.6(10) . . . . ?
C14 C15 C16 C17 -0.6(11) . . . . ?
C14 C15 C16 C19 178.0(6) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C15 C16 C19 C20 179.3(7) . . . . ?
C16 C17 C18 N2 -1.5(12) . . . . ?
C16 C19 C20 C21 178.8(6) . . . . ?
C17 C16 C19 C20 -2.2(11) . . . . ?
C18 N2 C14 C15 -3.0(10) . . . . ?
C19 C16 C17 C18 -178.2(6) . . . . ?
C19 C20 C21 C22 6.8(11) . . . . ?
C19 C20 C21 C26 -173.2(8) . . . . ?
C20 C21 C22 C23 -175.9(6) . . . . ?
C20 C21 C26 C25 174.6(8) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C21 C26 C25 -5.4(13) . . . . ?
C22 C23 C24 C25 -3.2(12) . . . . ?
C23 C24 C25 C26 2.0(13) . . . . ?
C24 C25 C26 C21 2.4(15) . . . . ?
C26 C21 C22 C23 4.1(11) . . . . ?
O1A S1 C27A F1A -167.3(17) . . . . ?
O1A S1 C27A F2A -56.8(17) . . . . ?
O1A S1 C27A F3A 57.1(15) . . . . ?
O1A S1 O3 Ag1 10.3(11) . . . . ?
O2A S1 C27A F1A -47.2(17) . . . . ?
O2A S1 C27A F2A 63.3(16) . . . . ?
O2A S1 C27A F3A 177.2(13) . . . . ?
O2A S1 O3 Ag1 -140.3(7) . . . . ?
C27A S1 O3 Ag1 122.6(6) . . . . ?
O1B S1 C27B F1B 62.9(13) . . . . ?
O1B S1 C27B F2B -66.0(14) . . . . ?
O1B S1 C27B F3B -175.4(10) . . . . ?
O1B S1 O3 Ag1 40.1(7) . . . . ?
O2B S1 C27B F1B -177.0(12) . . . . ?
O2B S1 C27B F2B 54.1(14) . . . . ?
O2B S1 C27B F3B -55.3(12) . . . . ?
O2B S1 O3 Ag1 -81.2(7) . . . . ?
C27B S1 O3 Ag1 155.6(6) . . . . ?
O3 S1 C27A F1A 60.6(16) . . . . ?
O3 S1 C27A F2A 171.0(14) . . . . ?
O3 S1 C27A F3A -75.0(13) . . . . ?
O3 S1 C27B F1B -51.9(13) . . . . ?
O3 S1 C27B F2B 179.2(11) . . . . ?
O3 S1 C27B F3B 69.8(10) . . . . ?
N1A C1A C2A C3A -3.1(13) . . . . ?
C1A N1A C5A C4A -0.8(11) . . . . ?
C1A C2A C3A C6A -179.7(8) . . . . ?
C1A C2A C3A C4A -0.1(12) . . . . ?
C2A C3A C4A C5A 2.5(12) . . . . ?
C3A C6A C7A C8 -179.8(7) . . . . ?
C3A C4A C5A N1A -2.2(13) . . . . ?
C5A N1A C1A C2A 3.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.705
_oxdiff_exptl_absorpt_empirical_full_min 0.399

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_101_10_270_00
_database_code_depnum_ccdc_archive 'CCDC 2055940'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_hut20_101_10_270_00 
;
PROBLEM: Hirshfeld Test Diff for    C8       --C13      .        6.5 s.u.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT234_hut20_101_10_270_00 
;
PROBLEM: Large Hirshfeld Difference F1A      --C27A     .       0.21 Ang.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT241_hut20_101_10_270_00 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C26 Check 
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT242_hut20_101_10_270_00 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to significant disorder of the triflate anion about the sulfur
          atom.
;
_vrf_PLAT260_hut20_101_10_270_00 
;
PROBLEM: Large Average Ueq of Residue Including       Ag1      0.124 Check 
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT331_hut20_101_10_270_00 
;
PROBLEM: Small Aver Phenyl C-C Dist C21      --C26      .       1.37 Ang.  
RESPONSE: Due to the significant amount disorder within the structure at 
          this temperature.
;
_vrf_PLAT342_hut20_101_10_270_00 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00942 Ang.  
RESPONSE: At this temperature, the reflections started to become more 
          elongated and the high angle data became weaker.
;
_vrf_PLAT906_hut20_101_10_270_00 
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.658 Check 
RESPONSE: At this temperature, the reflections started to become more 
          elongated and the high angle data became weaker.
;
_vrf_PLAT911_hut20_101_10_270_00 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         48 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.6717(5)
_cell_length_b                   12.8018(4)
_cell_length_c                   18.1125(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.823(2)
_cell_angle_gamma                90
_cell_volume                     5238.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15653
_cell_measurement_temperature    270.04(10)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      3.8880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 -1 0.0740
-13 -2 6 0.2014
-11 -4 -5 0.1464
6 -8 -1 0.0747
6 6 6 0.1214
8 6 4 0.1264
7 7 3 0.1275
2 -8 4 0.0882
3 -5 -9 0.0926
13 3 -5 0.1396
12 5 -1 0.1328
5 4 9 0.1313
9 5 -6 0.1272
3 -1 -12 0.1012
1 0 12 0.1432
-6 -6 6 0.1612
5 6 -8 0.1246
8 -4 8 0.0976
6 -6 7 0.0810
10 -4 6 0.0996
2 8 0 0.1267
4 -6 7 0.0948
3 -3 11 0.1211
5 -7 -5 0.0833
6 -7 2 0.0703
3 -8 0 0.0807
7 5 8 0.1247
7 -7 4 0.0717
-8 3 9 0.1739
-10 -4 7 0.1851
-5 5 9 0.1635

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.169
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
-9.0722 6.4766 -0.6603 -0.5830 -0.7602 0.2867
-12.7748 -1.6221 6.1987 0.3541 -0.8546 -0.3797
-11.3802 -3.6907 -4.5611 -0.2760 -0.3620 -0.8904
6.0840 -7.5653 -0.5752 0.5152 0.6711 -0.5331
5.7079 6.1825 6.0160 0.1422 -0.1075 0.9840
8.4541 5.8461 4.3691 0.0854 0.1135 0.9899
7.2655 6.6788 3.4485 -0.0504 0.0401 0.9979
2.1749 -7.7415 3.7438 0.7791 0.3225 -0.5376
2.6487 -5.4047 -8.8264 -0.2664 0.6399 -0.7208
12.9615 2.7825 -4.7962 -0.3211 0.7755 0.5436
11.6430 5.0938 -0.9005 -0.2012 0.4875 0.8496
5.0862 4.4350 8.7117 0.4350 -0.1549 0.8870
8.9436 5.2605 -6.2212 -0.6373 0.4893 0.5954
2.6039 -1.2287 -11.5681 -0.7218 0.5525 -0.4168
0.8629 -0.0656 11.6307 0.8584 -0.3039 0.4132
-5.8896 -6.4419 6.1247 0.7491 -0.2640 -0.6075
5.0631 5.7410 -7.7856 -0.8388 0.2958 0.4571
8.2222 -3.5456 7.7705 0.9045 0.3756 0.2020
6.0618 -5.7609 6.5097 0.9165 0.3801 -0.1244
9.6570 -4.4900 5.5100 0.8207 0.5649 0.0850
2.3835 8.2068 -0.0391 -0.4705 -0.1941 0.8608
3.7529 -6.4263 6.5387 0.9244 0.2741 -0.2651
3.3924 -2.5900 10.5629 0.9745 -0.0246 0.2229
4.6667 -7.2173 -4.7833 0.1679 0.7048 -0.6893
6.2422 -7.3218 2.0189 0.6903 0.5909 -0.4176
2.5364 -8.1855 0.1295 0.5504 0.4717 -0.6889
6.5171 4.5334 7.9125 0.3929 -0.0526 0.9181
6.9100 -6.6575 3.8696 0.7935 0.5456 -0.2696
-8.0870 3.0814 9.3055 0.3612 -0.8717 0.3312
-9.6857 -4.3120 7.0393 0.6269 -0.5951 -0.5028
-4.8034 4.6636 9.2311 0.3085 -0.7456 0.5907

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32359
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.163
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    0.70    --  107.75  77.00 150.00   86
  2  ω    147.00 173.00   0.50    0.70    --  107.75  77.00   0.00   52
  3  ω     90.00 126.00   0.50    0.70    --  107.75  77.00-150.00   72
  4  ω     85.00 121.00   0.50    0.70    --  107.75  77.00-180.00   72
  5  ω    150.00 176.00   0.50    0.70    --  107.75  77.00-180.00   52
  6  ω     89.00 145.00   0.50    0.70    --  107.75  77.00-120.00  112
  7  ω     91.00 159.00   0.50    0.70    --  107.75  61.00-120.00  136
  8  ω     94.00 142.00   0.50    0.70    --  107.75  61.00-150.00   96
  9  ω    138.00 167.00   0.50    0.70    --  107.75  45.00  30.00   58
 10  ω     94.00 178.00   0.50    0.70    --  107.75  52.00 105.00  168
 11  ω    141.00 177.00   0.50    0.70    --  107.75  77.00 150.00   72
 12  ω     92.00 156.00   0.50    0.70    --  107.75  61.00 150.00  128
 13  ω     35.00 121.00   0.50    0.18    --   48.09  52.00 105.00  172
 14  ω    108.00 172.00   0.50    0.70    --  107.75  45.00  90.00  128
 15  ω    111.00 177.00   0.50    0.70    --  107.75  45.00  60.00  132
 16  ω    100.00 133.00   0.50    0.70    --  107.75  45.00  30.00   66
 17  ω     95.00 153.00   0.50    0.70    --  107.75  15.00-120.00  116
 18  ω     36.00 121.00   0.50    0.18    --   48.09  38.00 -90.00  170
 19  ω    -23.00  62.00   0.50    0.18    --   48.09 -52.00 -39.00  170
 20  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00-180.00  108
 21  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00 -30.00  108
 22  ω    -26.00  28.00   0.50    0.18    --   48.09 -19.00   0.00  108
 23  ω     35.00 104.00   0.50    0.70    --  107.75 -94.00  30.00  138
 24  ω     36.00 103.00   0.50    0.70    --  107.75 -77.00  60.00  134
 25  ω     42.00  88.00   0.50    0.70    --  107.75-125.00  30.00   92
 26  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00  30.00   56
 27  ω     67.00  99.00   0.50    0.70    --  107.75 -77.00 -60.00   64
 28  ω     36.00  72.00   0.50    0.70    --  107.75 -61.00 -60.00   72
 29  ω     36.00  73.00   0.50    0.70    --  107.75 -61.00 -90.00   74
 30  ω     35.00  61.00   0.50    0.70    --  107.75 -52.00 -39.00   52
 31  ω     37.00  77.00   0.50    0.70    --  107.75-125.00-120.00   80
 32  ω     35.00 106.00   0.50    0.70    --  107.75 -77.00-120.00  142
 33  ω     35.00  63.00   0.50    0.70    --  107.75 -61.00-120.00   56
 34  ω     43.00  72.00   0.50    0.70    --  107.75 -61.00-180.00   58
 35  ω    -57.00  24.00   0.50    0.18    --  -48.09  52.00 105.00  162
 36  ω    -57.00 -14.00   0.50    0.70    --  -86.25  52.00 105.00   86
 37  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00  60.00   70
 38  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00 -60.00   70
 39  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-120.00   70
 40  ω    -49.00 -14.00   0.50    0.70    --  -86.25  45.00-150.00   70
 41  ω   -161.00 -73.00   0.50    0.70    --  -86.25 -30.00-150.00  176
 42  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-150.00  192
 43  ω   -159.00 -63.00   0.50    0.70    --  -86.25 -77.00-120.00  192
 44  ω   -121.00 -36.00   0.50    0.18    --  -48.09 -38.00-180.00  170
 45  ω   -158.00 -73.00   0.50    0.70    --  -86.25 -45.00 -90.00  170
 46  ω   -159.00 -72.00   0.50    0.70    --  -86.25 -52.00 -39.00  174
 47  ω   -120.00 -34.00   0.50    0.18    --  -48.09 -52.00 -39.00  172
 48  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00  30.00   96
 49  ω   -121.00 -73.00   0.50    0.18    --  -48.09-125.00-150.00   96
;
_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      0.0151732000
_diffrn_orient_matrix_UB_12      -0.0613935000
_diffrn_orient_matrix_UB_13      0.0723331000
_diffrn_orient_matrix_UB_21      0.0571796000
_diffrn_orient_matrix_UB_22      -0.0403974000
_diffrn_orient_matrix_UB_23      -0.0306027000
_diffrn_orient_matrix_UB_31      0.0339180000
_diffrn_orient_matrix_UB_32      0.0951971000
_diffrn_orient_matrix_UB_33      0.0335492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3432
_reflns_number_total             5179
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+5.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1895
_refine_special_details          
'The nitrogen atom (N1) and carbon atoms C1 < C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.81 and 0.19 for sites A and B, respectively. The triflate molecule also became highly disordered at this temperature with all atoms except S1 and O3 being modeled as split sites. The A and B sites of the triflate moiety had occupancies of 0.51 and 0.49 respectively. To help maintain reasonable ADP values and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied. The B sites for pyridyl ring (N1 and C1 < C5) were constrained with an AFIX 66 command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32184 with sigma of 0.02
 C3A-C6A = C3B-C6B = C7A-C8 = C7B-C8
 1.50961 with sigma of 0.02
 S1-O1A = S1-O2A = S1-O3 = S1-O1B = S1-O2B
 1.42839 with sigma of 0.02
 C27A-F1A = C27A-F2A = C27A-F3A
 1.35132 with sigma of 0.02
 C27B-F1B = C27B-F2B = C27B-F3B
 1.35132 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
N1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim N1A \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C6B \\sim C7A \\sim C7B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim O1A \\sim O2A \\sim O3 \\sim C27A \\sim F1A \\sim F2A \\sim F3A \\sim
C27B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=
 Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C27B)=1-FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C27A)=FVAR(5)
 1(DFIX)=1(DFIX)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), 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), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50513(2) 0.38287(4) 0.55136(3) 0.1265(3) Uani 1 1 d . . . . .
N1B N 0.4363(14) 0.418(3) 0.6049(18) 0.103(3) Uani 0.189(9) 1 d G U P A 2
C1B C 0.3785(16) 0.381(3) 0.5943(17) 0.103(3) Uani 0.189(9) 1 d G U P A 2
H1B H 0.367461 0.336709 0.555054 0.123 Uiso 0.189(9) 1 calc R U P A 2
C2B C 0.3370(11) 0.412(2) 0.6425(18) 0.102(3) Uani 0.189(9) 1 d G U P A 2
H2B H 0.298294 0.387360 0.635423 0.123 Uiso 0.189(9) 1 calc R U P A 2
C3B C 0.3534(12) 0.478(2) 0.7012(15) 0.100(2) Uani 0.189(9) 1 d DG U P A 2
C4B C 0.4113(13) 0.515(2) 0.7118(14) 0.102(3) Uani 0.189(9) 1 d G U P A 2
H4B H 0.422307 0.559257 0.751103 0.123 Uiso 0.189(9) 1 calc R U P A 2
C5B C 0.4528(11) 0.484(3) 0.6637(18) 0.104(3) Uani 0.189(9) 1 d G U P A 2
H5B H 0.491476 0.508607 0.670735 0.124 Uiso 0.189(9) 1 calc R U P A 2
N2 N 0.5852(2) 0.3614(4) 0.5001(3) 0.1085(14) Uani 1 1 d . . . . .
C6A C 0.2765(3) 0.4665(5) 0.7363(4) 0.0983(17) Uani 0.811(9) 1 d D U P A 1
H6A H 0.242246 0.430394 0.719944 0.118 Uiso 0.811(9) 1 calc R U P A 1
C7A C 0.2752(3) 0.5301(6) 0.7939(4) 0.1015(19) Uani 0.811(9) 1 d D U P A 1
H7A H 0.309117 0.567005 0.810274 0.122 Uiso 0.811(9) 1 calc R U P A 1
C6B C 0.3109(12) 0.504(2) 0.7578(16) 0.099(3) Uani 0.189(9) 1 d D U P A 2
H6B H 0.330976 0.535841 0.798871 0.119 Uiso 0.189(9) 1 calc R U P A 2
C7B C 0.2542(12) 0.497(3) 0.7677(16) 0.102(4) Uani 0.189(9) 1 d D U P A 2
H7B H 0.231061 0.459337 0.732031 0.122 Uiso 0.189(9) 1 calc R U P A 2
C8 C 0.2213(2) 0.5435(5) 0.8325(4) 0.1149(19) Uani 1 1 d D . . . .
C9 C 0.1641(3) 0.5055(5) 0.8075(4) 0.129(2) Uani 1 1 d . . . . .
H9 H 0.157737 0.469617 0.762875 0.155 Uiso 1 1 calc R U . . .
C10 C 0.1181(3) 0.5237(6) 0.8520(5) 0.133(2) Uani 1 1 d . . . . .
H10 H 0.080220 0.499609 0.837184 0.159 Uiso 1 1 calc R U . . .
C11 C 0.1279(3) 0.5762(6) 0.9164(4) 0.125(2) Uani 1 1 d . . . . .
H11 H 0.096594 0.587203 0.945571 0.150 Uiso 1 1 calc R U . . .
C12 C 0.1816(4) 0.6126(6) 0.9394(5) 0.139(2) Uani 1 1 d . . . . .
H12 H 0.187183 0.648287 0.984195 0.166 Uiso 1 1 calc R U . . .
C13 C 0.2284(4) 0.5977(6) 0.8975(4) 0.134(2) Uani 1 1 d . . . . .
H13 H 0.265329 0.624725 0.913453 0.160 Uiso 1 1 calc R U . . .
C14 C 0.5929(3) 0.2854(6) 0.4498(3) 0.1181(18) Uani 1 1 d . . . . .
H14 H 0.561121 0.241358 0.436488 0.142 Uiso 1 1 calc R U . . .
C15 C 0.6439(3) 0.2694(6) 0.4177(3) 0.1189(18) Uani 1 1 d . . . . .
H15 H 0.645799 0.216546 0.382770 0.143 Uiso 1 1 calc R U . . .
C16 C 0.6921(2) 0.3292(5) 0.4357(3) 0.1019(14) Uani 1 1 d . . . . .
C17 C 0.6865(3) 0.4046(5) 0.4873(4) 0.1149(18) Uani 1 1 d . . . . .
H17 H 0.718624 0.447223 0.501706 0.138 Uiso 1 1 calc R U . . .
C18 C 0.6333(3) 0.4190(5) 0.5191(4) 0.1195(18) Uani 1 1 d . . . . .
H18 H 0.631079 0.470616 0.554849 0.143 Uiso 1 1 calc R U . . .
C19 C 0.7481(3) 0.3094(5) 0.4017(3) 0.1060(15) Uani 1 1 d . . . . .
H19 H 0.748251 0.254394 0.368189 0.127 Uiso 1 1 calc R U . . .
C20 C 0.7966(3) 0.3609(5) 0.4142(4) 0.1072(15) Uani 1 1 d . . . . .
H20 H 0.795170 0.416923 0.446672 0.129 Uiso 1 1 calc R U . . .
C21 C 0.8533(2) 0.3437(4) 0.3846(3) 0.0967(13) Uani 1 1 d . . . . .
C22 C 0.8636(3) 0.2726(5) 0.3303(3) 0.1102(16) Uani 1 1 d . . . . .
H22 H 0.832435 0.233909 0.307763 0.132 Uiso 1 1 calc R U . . .
C23 C 0.9202(3) 0.2586(5) 0.3092(3) 0.1174(17) Uani 1 1 d . . . . .
H23 H 0.926910 0.210047 0.272607 0.141 Uiso 1 1 calc R U . . .
C24 C 0.9660(3) 0.3148(5) 0.3413(3) 0.1104(16) Uani 1 1 d . . . . .
H24 H 1.004184 0.303404 0.327964 0.132 Uiso 1 1 calc R U . . .
C25 C 0.9557(3) 0.3886(5) 0.3935(4) 0.127(2) Uani 1 1 d . . . . .
H25 H 0.986758 0.428880 0.414951 0.153 Uiso 1 1 calc R U . . .
C26 C 0.9003(3) 0.4024(6) 0.4135(4) 0.128(2) Uani 1 1 d . . . . .
H26 H 0.893655 0.453702 0.448250 0.153 Uiso 1 1 calc R U . . .
S1 S 0.41487(8) 0.28041(18) 0.40097(8) 0.1267(6) Uani 1 1 d D U . . .
F1A F 0.4425(7) 0.1205(8) 0.3109(8) 0.170(4) Uani 0.508(6) 1 d D U P B 1
F2A F 0.4184(6) 0.2418(9) 0.2553(5) 0.163(3) Uani 0.508(6) 1 d D U P B 1
F3A F 0.4981(5) 0.2692(9) 0.3115(5) 0.190(4) Uani 0.508(6) 1 d D U P B 1
O1A O 0.4128(7) 0.3796(9) 0.3840(8) 0.158(4) Uani 0.508(6) 1 d D U P B 1
O2A O 0.3584(5) 0.2237(11) 0.3868(7) 0.171(3) Uani 0.508(6) 1 d D U P B 1
C27A C 0.4470(8) 0.2225(12) 0.3154(8) 0.142(3) Uani 0.508(6) 1 d D U P B 1
F1B F 0.4670(7) 0.1530(13) 0.3274(8) 0.175(4) Uani 0.492(6) 1 d D U P B 2
F2B F 0.3746(7) 0.2340(9) 0.2745(6) 0.171(4) Uani 0.492(6) 1 d D U P B 2
F3B F 0.3673(6) 0.1227(9) 0.3648(6) 0.191(4) Uani 0.492(6) 1 d D U P B 2
O1B O 0.4510(5) 0.3702(9) 0.3754(7) 0.137(4) Uani 0.492(6) 1 d D U P B 2
O2B O 0.3595(4) 0.3221(10) 0.4186(6) 0.149(3) Uani 0.492(6) 1 d D U P B 2
C27B C 0.4069(7) 0.1917(14) 0.3346(8) 0.149(3) Uani 0.492(6) 1 d D U P B 2
O3 O 0.44805(18) 0.2305(4) 0.4615(2) 0.1342(14) Uani 1 1 d D U . . .
N1A N 0.4309(4) 0.4146(8) 0.6160(4) 0.0994(14) Uani 0.811(9) 1 d . U P A 1
C1A C 0.3814(5) 0.3606(7) 0.6052(5) 0.104(2) Uani 0.811(9) 1 d . U P A 1
H1A H 0.380005 0.307973 0.569710 0.125 Uiso 0.811(9) 1 calc R U P A 1
C2A C 0.3318(4) 0.3762(6) 0.6422(5) 0.1033(18) Uani 0.811(9) 1 d . U P A 1
H2A H 0.298196 0.335846 0.630441 0.124 Uiso 0.811(9) 1 calc R U P A 1
C3A C 0.3315(3) 0.4505(5) 0.6963(4) 0.0952(15) Uani 0.811(9) 1 d D U P A 1
C4A C 0.3832(4) 0.5050(6) 0.7095(5) 0.1057(16) Uani 0.811(9) 1 d . U P A 1
H4A H 0.386234 0.555445 0.746544 0.127 Uiso 0.811(9) 1 calc R U P A 1
C5A C 0.4314(4) 0.4866(7) 0.6686(5) 0.1055(17) Uani 0.811(9) 1 d . U P A 1
H5A H 0.465430 0.526480 0.678639 0.127 Uiso 0.811(9) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1B 1.96(2) . ?
Ag1 N2 2.126(5) . ?
Ag1 O3 2.789(5) . ?
Ag1 N1A 2.167(7) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.50(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
N2 C14 1.355(8) . ?
N2 C18 1.336(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.327(9) . ?
C6A C3A 1.507(9) . ?
C7A H7A 0.9300 . ?
C7A C8 1.467(8) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.56(2) . ?
C8 C9 1.422(10) . ?
C8 C13 1.364(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.352(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(8) . ?
C16 C17 1.357(9) . ?
C16 C19 1.478(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.286(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.450(8) . ?
C21 C22 1.374(7) . ?
C21 C26 1.371(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.349(9) . ?
C26 H26 0.9300 . ?
S1 O1A 1.307(12) . ?
S1 O2A 1.476(13) . ?
S1 C27A 1.916(17) . ?
S1 O1B 1.508(9) . ?
S1 O2B 1.424(9) . ?
S1 C27B 1.653(18) . ?
S1 O3 1.427(4) . ?
F1A C27A 1.313(15) . ?
F2A C27A 1.244(14) . ?
F3A C27A 1.311(15) . ?
F1B C27B 1.465(16) . ?
F2B C27B 1.372(14) . ?
F3B C27B 1.403(16) . ?
N1A C1A 1.319(9) . ?
N1A C5A 1.325(9) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.371(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.366(10) . ?
C3A C4A 1.369(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.390(10) . ?
C5A H5A 0.9300 . ?

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
N1B Ag1 N2 172.8(11) . . ?
N1B Ag1 O3 95.6(11) . . ?
N2 Ag1 O3 91.50(18) . . ?
N2 Ag1 N1A 172.1(3) . . ?
N1A Ag1 O3 95.9(3) . . ?
C1B N1B Ag1 129.7(19) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Ag1 110.2(19) . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B C6B 121(2) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 119(2) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C14 N2 Ag1 123.3(4) . . ?
C18 N2 Ag1 121.6(5) . . ?
C18 N2 C14 114.9(5) . . ?
C7A C6A H6A 118.8 . . ?
C7A C6A C3A 122.4(7) . . ?
C3A C6A H6A 118.8 . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8 121.4(7) . . ?
C8 C7A H7A 119.3 . . ?
C3B C6B H6B 110.0 . . ?
C7B C6B C3B 140(3) . . ?
C7B C6B H6B 110.0 . . ?
C6B C7B H7B 116.3 . . ?
C6B C7B C8 127(3) . . ?
C8 C7B H7B 116.3 . . ?
C9 C8 C7A 125.5(7) . . ?
C9 C8 C7B 96.3(13) . . ?
C13 C8 C7A 115.3(7) . . ?
C13 C8 C7B 144.5(13) . . ?
C13 C8 C9 119.1(6) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(7) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(7) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.6(8) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.0 . . ?
C15 C14 N2 124.1(6) . . ?
C15 C14 H14 118.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 116.6(5) . . ?
C15 C16 C19 120.5(6) . . ?
C17 C16 C19 122.9(5) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
N2 C18 C17 122.5(6) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C16 C19 H19 116.9 . . ?
C20 C19 C16 126.2(6) . . ?
C20 C19 H19 116.9 . . ?
C19 C20 H20 115.5 . . ?
C19 C20 C21 129.0(6) . . ?
C21 C20 H20 115.5 . . ?
C22 C21 C20 125.1(6) . . ?
C26 C21 C20 117.3(5) . . ?
C26 C21 C22 117.6(5) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.5(6) . . ?
C25 C26 H26 118.8 . . ?
O1A S1 O2A 115.1(9) . . ?
O1A S1 C27A 101.2(8) . . ?
O1A S1 O3 128.5(7) . . ?
O2A S1 C27A 93.0(7) . . ?
O1B S1 C27B 109.2(8) . . ?
O2B S1 O1B 107.2(8) . . ?
O2B S1 C27B 112.1(7) . . ?
O2B S1 O3 114.4(5) . . ?
O3 S1 O2A 107.9(5) . . ?
O3 S1 C27A 103.6(5) . . ?
O3 S1 O1B 108.2(5) . . ?
O3 S1 C27B 105.6(5) . . ?
F1A C27A S1 113.7(12) . . ?
F2A C27A S1 115.1(12) . . ?
F2A C27A F1A 96.3(12) . . ?
F2A C27A F3A 105.1(15) . . ?
F3A C27A S1 105.4(10) . . ?
F3A C27A F1A 121.1(17) . . ?
F1B C27B S1 104.6(11) . . ?
F2B C27B S1 108.9(12) . . ?
F2B C27B F1B 120.1(14) . . ?
F2B C27B F3B 103.9(13) . . ?
F3B C27B S1 100.6(10) . . ?
F3B C27B F1B 116.9(15) . . ?
S1 O3 Ag1 108.9(3) . . ?
C1A N1A Ag1 120.8(6) . . ?
C1A N1A C5A 115.2(6) . . ?
C5A N1A Ag1 124.0(6) . . ?
N1A C1A H1A 117.5 . . ?
N1A C1A C2A 125.1(7) . . ?
C2A C1A H1A 117.5 . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.4(7) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A C6A 119.6(7) . . ?
C2A C3A C4A 115.1(6) . . ?
C4A C3A C6A 125.4(6) . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.4(7) . . ?
C5A C4A H4A 119.3 . . ?
N1A C5A C4A 122.8(7) . . ?
N1A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?

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 N1B C1B C2B 176(3) . . . . ?
Ag1 N1B C5B C4B -177(3) . . . . ?
Ag1 N2 C14 C15 -178.7(5) . . . . ?
Ag1 N2 C18 C17 178.5(5) . . . . ?
Ag1 N1A C1A C2A -178.7(7) . . . . ?
Ag1 N1A C5A C4A -179.7(7) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C6B -174(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C6B C7B -14(5) . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C6B C7B C8 -173(3) . . . . ?
C4B C3B C6B C7B 172(4) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
N2 C14 C15 C16 1.4(10) . . . . ?
C6A C7A C8 C9 -10.2(10) . . . . ?
C6A C7A C8 C13 170.0(6) . . . . ?
C6A C3A C4A C5A -178.5(7) . . . . ?
C7A C6A C3A C2A 173.4(7) . . . . ?
C7A C6A C3A C4A -6.4(11) . . . . ?
C7A C8 C9 C10 178.8(6) . . . . ?
C7A C8 C13 C12 -178.1(6) . . . . ?
C6B C3B C4B C5B 175(3) . . . . ?
C6B C7B C8 C9 -180(3) . . . . ?
C6B C7B C8 C13 -3(5) . . . . ?
C7B C8 C9 C10 176.4(13) . . . . ?
C7B C8 C13 C12 -174(2) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C8 C13 C12 2.0(10) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C13 0.2(11) . . . . ?
C11 C12 C13 C8 -1.5(11) . . . . ?
C13 C8 C9 C10 -1.4(9) . . . . ?
C14 N2 C18 C17 2.5(9) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C14 C15 C16 C19 178.4(5) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C15 C16 C19 C20 179.8(6) . . . . ?
C16 C17 C18 N2 -1.0(10) . . . . ?
C16 C19 C20 C21 178.0(5) . . . . ?
C17 C16 C19 C20 -2.3(9) . . . . ?
C18 N2 C14 C15 -2.7(9) . . . . ?
C19 C16 C17 C18 -178.5(5) . . . . ?
C19 C20 C21 C22 7.1(10) . . . . ?
C19 C20 C21 C26 -172.5(6) . . . . ?
C20 C21 C22 C23 -176.4(5) . . . . ?
C20 C21 C26 C25 175.9(7) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C21 C26 C25 -3.7(11) . . . . ?
C22 C23 C24 C25 -2.1(10) . . . . ?
C23 C24 C25 C26 1.6(11) . . . . ?
C24 C25 C26 C21 1.3(12) . . . . ?
C26 C21 C22 C23 3.2(9) . . . . ?
O1A S1 O3 Ag1 4.6(10) . . . . ?
O2A S1 O3 Ag1 -141.0(6) . . . . ?
C27A S1 O3 Ag1 121.2(5) . . . . ?
O1B S1 C27B F1B 65.0(12) . . . . ?
O1B S1 C27B F2B -64.6(13) . . . . ?
O1B S1 C27B F3B -173.4(9) . . . . ?
O1B S1 O3 Ag1 39.6(7) . . . . ?
O2B S1 C27B F1B -176.4(11) . . . . ?
O2B S1 C27B F2B 54.1(14) . . . . ?
O2B S1 C27B F3B -54.7(11) . . . . ?
O2B S1 O3 Ag1 -79.8(6) . . . . ?
C27B S1 O3 Ag1 156.4(6) . . . . ?
O3 S1 C27B F1B -51.2(12) . . . . ?
O3 S1 C27B F2B 179.3(10) . . . . ?
O3 S1 C27B F3B 70.5(10) . . . . ?
N1A C1A C2A C3A -1.6(12) . . . . ?
C1A N1A C5A C4A -0.4(10) . . . . ?
C1A C2A C3A C6A 179.9(7) . . . . ?
C1A C2A C3A C4A -0.3(10) . . . . ?
C2A C3A C4A C5A 1.7(10) . . . . ?
C3A C6A C7A C8 -179.3(6) . . . . ?
C3A C4A C5A N1A -1.4(11) . . . . ?
C5A N1A C1A C2A 2.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.703
_oxdiff_exptl_absorpt_empirical_full_min 0.381
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_1_190_00
_database_code_depnum_ccdc_archive 'CCDC 2057199'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_77_1_190_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT911_hut20_77_1_190_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
' ryangroeneman19@webster.edu'
daniel.unruh@ttu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag2 N4 C54 H30 O6 F6 S2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0631(2)
_cell_length_b                   12.64470(10)
_cell_length_c                   18.3556(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.8570(10)
_cell_angle_gamma                90
_cell_volume                     5072.79(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14651
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      73.1170
_cell_measurement_theta_min      4.0330
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.364
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
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

_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
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4642
_reflns_number_total             4997
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.96 and 0.04 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied.'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_2_210_00
_database_code_depnum_ccdc_archive 'CCDC 2057200'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_77_2_210_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT911_hut20_77_2_210_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         13 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S O C N H F Ag'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.0819(2)
_cell_length_b                   12.66420(10)
_cell_length_c                   18.3777(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7120(10)
_cell_angle_gamma                90
_cell_volume                     5092.83(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13816
_cell_measurement_temperature    210.05(10)
_cell_measurement_theta_max      73.2340
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    7.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
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 3 -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

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
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
-8.7092 6.4684 -0.3082 0.9828 -0.1287 0.1325
-5.9454 3.5000 -8.8394 0.7299 0.6238 0.2795
3.5803 -7.8825 1.1955 -0.9676 0.0251 0.2513
-10.5830 -5.4193 -0.5243 -0.1872 0.0059 0.9823
3.1707 1.2697 -11.7333 0.2320 0.9686 -0.0898
13.7590 1.2139 1.2928 -0.3755 0.0086 -0.9268
9.1019 3.9678 6.1154 -0.0127 -0.4575 -0.8891
-0.5267 -1.9032 -11.4293 0.0246 0.9455 0.3248
6.0998 6.3965 -6.1448 0.5644 0.4836 -0.6690
4.4054 -4.1992 8.9959 -0.7520 -0.6428 -0.1456
-8.2638 -6.2153 4.5921 -0.4424 -0.3795 0.8126
6.6553 -4.7133 -8.7207 -0.5668 0.8236 0.0222
-6.3567 4.8107 8.7326 0.5663 -0.8229 -0.0464
-8.9694 -5.5080 -3.7250 -0.1953 0.2819 0.9394
-0.0123 -0.1747 11.8160 -0.2293 -0.9584 -0.1700
-12.3563 -4.0955 0.2411 -0.0012 -0.0877 0.9961
12.5301 3.6026 -3.8878 0.0090 0.3913 -0.9202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_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            24238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.671
_diffrn_reflns_theta_min         4.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_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      -0.0348013000
_diffrn_orient_matrix_UB_12      0.1042291000
_diffrn_orient_matrix_UB_13      -0.0179018000
_diffrn_orient_matrix_UB_21      0.0092582000
_diffrn_orient_matrix_UB_22      -0.0112990000
_diffrn_orient_matrix_UB_23      -0.0812676000
_diffrn_orient_matrix_UB_31      -0.0604751000
_diffrn_orient_matrix_UB_32      -0.0616770000
_diffrn_orient_matrix_UB_33      -0.0153604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4569
_reflns_number_total             5011
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.000074(10)
_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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+5.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.95 and 0.05 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32011 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.49696 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49762(2) 0.36210(2) 0.54606(2) 0.05128(8) Uani 1 1 d . . . . .
N1 N 0.42475(9) 0.40004(15) 0.60755(10) 0.0424(4) Uani 1 1 d . . . . .
N2 N 0.57800(8) 0.34305(15) 0.49489(10) 0.0410(4) Uani 1 1 d . . . . .
C1 C 0.37175(11) 0.34690(18) 0.59510(14) 0.0464(5) Uani 1 1 d . . . . .
H1 H 0.368039 0.294490 0.559336 0.056 Uiso 1 1 calc R U . . .
C2 C 0.32258(12) 0.36537(18) 0.63211(14) 0.0475(5) Uani 1 1 d . . . . .
H2 H 0.286911 0.326360 0.620496 0.057 Uiso 1 1 calc R U . . .
C3 C 0.32581(10) 0.44121(18) 0.68622(12) 0.0425(5) Uani 1 1 d D . . . .
C4 C 0.38041(12) 0.49625(19) 0.69980(13) 0.0491(6) Uani 1 1 d . . . . .
H4 H 0.385105 0.548223 0.735863 0.059 Uiso 1 1 calc R U . A 1
C5 C 0.42819(11) 0.47449(19) 0.66001(13) 0.0488(5) Uani 1 1 d . . . . .
H5 H 0.464130 0.513166 0.670152 0.059 Uiso 1 1 calc R U . . .
C6A C 0.27260(11) 0.45870(19) 0.72556(13) 0.0414(6) Uani 0.949(4) 1 d D U P B 1
H6A H 0.236110 0.425467 0.707506 0.050 Uiso 0.949(4) 1 calc R U P B 1
C7A C 0.27329(11) 0.5184(2) 0.78469(13) 0.0408(6) Uani 0.949(4) 1 d D U P B 1
H7A H 0.309568 0.552843 0.801977 0.049 Uiso 0.949(4) 1 calc R U P B 1
C6B C 0.3090(16) 0.496(3) 0.7534(17) 0.037(4) Uani 0.051(4) 1 d D U P B 2
H6B H 0.337151 0.533018 0.785723 0.045 Uiso 0.051(4) 1 calc R U P B 2
C7B C 0.2511(17) 0.486(4) 0.763(2) 0.039(4) Uani 0.051(4) 1 d D U P B 2
H7B H 0.226379 0.445859 0.728029 0.047 Uiso 0.051(4) 1 calc R U P B 2
C8 C 0.22077(10) 0.53429(17) 0.82521(13) 0.0425(5) Uani 1 1 d D . . . .
C9 C 0.16059(11) 0.50832(18) 0.79687(13) 0.0453(5) Uani 1 1 d . . . . .
H9 H 0.152066 0.480597 0.749752 0.054 Uiso 1 1 calc R U . . .
C10 C 0.11367(11) 0.52380(19) 0.83885(13) 0.0474(5) Uani 1 1 d . . . . .
H10 H 0.073717 0.506589 0.819853 0.057 Uiso 1 1 calc R U . . .
C11 C 0.12626(11) 0.56475(19) 0.90884(13) 0.0482(6) Uani 1 1 d . . . . .
H11 H 0.094771 0.574384 0.937098 0.058 Uiso 1 1 calc R U . . .
C12 C 0.18508(12) 0.5914(2) 0.93697(14) 0.0511(6) Uani 1 1 d . . . . .
H12 H 0.193275 0.618770 0.984211 0.061 Uiso 1 1 calc R U . . .
C13 C 0.23197(11) 0.57756(19) 0.89542(13) 0.0467(5) Uani 1 1 d . . . . .
H13 H 0.271498 0.597319 0.914437 0.056 Uiso 1 1 calc R U . . .
C14 C 0.58579(10) 0.26080(18) 0.45141(12) 0.0415(5) Uani 1 1 d . . . . .
H14 H 0.554186 0.212101 0.442041 0.050 Uiso 1 1 calc R U . . .
C15 C 0.63803(10) 0.24446(17) 0.41985(12) 0.0402(5) Uani 1 1 d . . . . .
H15 H 0.640711 0.186382 0.389480 0.048 Uiso 1 1 calc R U . . .
C16 C 0.68678(9) 0.31407(17) 0.43303(11) 0.0366(4) Uani 1 1 d . . . . .
C17 C 0.67909(10) 0.39857(18) 0.47981(13) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.710568 0.447033 0.491291 0.051 Uiso 1 1 calc R U . . .
C18 C 0.62576(10) 0.41053(18) 0.50879(13) 0.0433(5) Uani 1 1 d . . . . .
H18 H 0.622014 0.467782 0.539558 0.052 Uiso 1 1 calc R U . . .
C19 C 0.74249(10) 0.29694(18) 0.39996(12) 0.0401(5) Uani 1 1 d . . . . .
H19 H 0.744223 0.237203 0.370888 0.048 Uiso 1 1 calc R U . . .
C20 C 0.79085(10) 0.36018(17) 0.40825(13) 0.0414(5) Uani 1 1 d . . . . .
H20 H 0.787007 0.421580 0.435001 0.050 Uiso 1 1 calc R U . . .
C21 C 0.84950(10) 0.34563(17) 0.38064(12) 0.0394(5) Uani 1 1 d . . . . .
C22 C 0.86096(11) 0.2647(2) 0.33322(14) 0.0490(6) Uani 1 1 d . . . . .
H22 H 0.829729 0.218450 0.315413 0.059 Uiso 1 1 calc R U . . .
C23 C 0.91842(12) 0.2524(2) 0.31235(14) 0.0532(6) Uani 1 1 d . . . . .
H23 H 0.925547 0.197993 0.280588 0.064 Uiso 1 1 calc R U . . .
C24 C 0.96513(11) 0.3201(2) 0.33822(14) 0.0506(6) Uani 1 1 d . . . . .
H24 H 1.003884 0.310696 0.324729 0.061 Uiso 1 1 calc R U . . .
C25 C 0.95427(11) 0.4019(2) 0.38422(14) 0.0503(6) Uani 1 1 d . . . . .
H25 H 0.985619 0.448155 0.401613 0.060 Uiso 1 1 calc R U . . .
C26 C 0.89659(10) 0.41511(19) 0.40445(13) 0.0450(5) Uani 1 1 d . . . . .
H26 H 0.889271 0.471485 0.434508 0.054 Uiso 1 1 calc R U . . .
S1 S 0.39579(2) 0.24590(5) 0.40219(3) 0.04323(13) Uani 1 1 d . . . . .
F1 F 0.39278(9) 0.24982(14) 0.25973(8) 0.0764(5) Uani 1 1 d . . . . .
F2 F 0.45215(10) 0.13307(13) 0.31273(10) 0.0806(6) Uani 1 1 d . . . . .
F3 F 0.47837(9) 0.29532(16) 0.31942(10) 0.0846(6) Uani 1 1 d . . . . .
O1 O 0.34065(8) 0.18524(19) 0.38793(11) 0.0687(5) Uani 1 1 d . . . . .
O2 O 0.38806(11) 0.35780(15) 0.40560(12) 0.0735(6) Uani 1 1 d . . . . .
O3 O 0.44027(7) 0.20437(15) 0.45917(9) 0.0538(4) Uani 1 1 d . . . . .
C27 C 0.43180(12) 0.2293(2) 0.31938(13) 0.0505(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1413(18) . ?
Ag1 N2 2.1309(18) . ?
Ag1 O3 2.7570(18) . ?
N1 C1 1.343(3) . ?
N1 C5 1.343(3) . ?
N2 C14 1.338(3) . ?
N2 C18 1.355(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 C4 1.386(3) . ?
C3 C6A 1.476(3) . ?
C3 C6B 1.50(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.322(3) . ?
C7A H7A 0.9300 . ?
C7A C8 1.474(3) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(3) . ?
C7B H7B 0.9300 . ?
C7B C8 1.54(2) . ?
C8 C9 1.400(3) . ?
C8 C13 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 C17 1.397(3) . ?
C16 C19 1.459(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.327(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.465(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
S1 O1 1.4338(19) . ?
S1 O2 1.430(2) . ?
S1 O3 1.4361(17) . ?
S1 C27 1.821(2) . ?
F1 C27 1.326(3) . ?
F2 C27 1.310(3) . ?
F3 C27 1.325(3) . ?

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 98.57(6) . . ?
N2 Ag1 N1 171.01(7) . . ?
N2 Ag1 O3 90.43(6) . . ?
C1 N1 Ag1 119.81(15) . . ?
C1 N1 C5 115.97(19) . . ?
C5 N1 Ag1 124.21(16) . . ?
C14 N2 Ag1 122.22(15) . . ?
C14 N2 C18 116.39(19) . . ?
C18 N2 Ag1 121.26(15) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 116.1(2) . . ?
C2 C3 C6A 119.4(2) . . ?
C2 C3 C6B 156.6(15) . . ?
C4 C3 C6A 124.5(2) . . ?
C4 C3 C6B 85.8(14) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 C6A H6A 117.8 . . ?
C7A C6A C3 124.5(2) . . ?
C7A C6A H6A 117.8 . . ?
C6A C7A H7A 117.6 . . ?
C6A C7A C8 124.8(2) . . ?
C8 C7A H7A 117.6 . . ?
C3 C6B H6B 122.8 . . ?
C7B C6B C3 114(3) . . ?
C7B C6B H6B 122.8 . . ?
C6B C7B H7B 117.0 . . ?
C6B C7B C8 126(3) . . ?
C8 C7B H7B 117.0 . . ?
C9 C8 C7A 123.5(2) . . ?
C9 C8 C7B 96.6(16) . . ?
C13 C8 C7A 117.9(2) . . ?
C13 C8 C7B 144.1(16) . . ?
C13 C8 C9 118.6(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C15 123.5(2) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 116.01(19) . . ?
C15 C16 C19 120.7(2) . . ?
C17 C16 C19 123.3(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 123.2(2) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.5 . . ?
C20 C19 C16 124.9(2) . . ?
C20 C19 H19 117.5 . . ?
C19 C20 H20 115.8 . . ?
C19 C20 C21 128.3(2) . . ?
C21 C20 H20 115.8 . . ?
C22 C21 C20 123.6(2) . . ?
C26 C21 C20 118.1(2) . . ?
C26 C21 C22 118.3(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.5 . . ?
O1 S1 O3 114.71(12) . . ?
O1 S1 C27 103.92(12) . . ?
O2 S1 O1 115.83(14) . . ?
O2 S1 O3 113.89(12) . . ?
O2 S1 C27 102.66(13) . . ?
O3 S1 C27 103.55(11) . . ?
S1 O3 Ag1 111.90(10) . . ?
F1 C27 S1 111.11(18) . . ?
F2 C27 S1 112.27(17) . . ?
F2 C27 F1 107.3(2) . . ?
F2 C27 F3 108.1(2) . . ?
F3 C27 S1 110.64(17) . . ?
F3 C27 F1 107.2(2) . . ?

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 179.66(19) . . . . ?
Ag1 N1 C5 C4 -178.99(19) . . . . ?
Ag1 N2 C14 C15 -177.55(17) . . . . ?
Ag1 N2 C18 C17 176.98(18) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N2 C14 C15 C16 0.9(3) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C6A -179.4(2) . . . . ?
C1 C2 C3 C6B -158(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C6A C7A 170.3(2) . . . . ?
C2 C3 C6B C7B -31(7) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C6A C7A C8 -178.6(2) . . . . ?
C3 C6B C7B C8 -179(3) . . . . ?
C4 C3 C6A C7A -9.5(4) . . . . ?
C4 C3 C6B C7B 169(4) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C6A C3 C4 C5 180.0(2) . . . . ?
C6A C7A C8 C9 -15.3(4) . . . . ?
C6A C7A C8 C13 164.7(2) . . . . ?
C7A C8 C9 C10 178.8(2) . . . . ?
C7A C8 C13 C12 -178.0(2) . . . . ?
C6B C3 C4 C5 171.6(16) . . . . ?
C6B C7B C8 C9 172(4) . . . . ?
C6B C7B C8 C13 -19(7) . . . . ?
C7B C8 C9 C10 171.7(18) . . . . ?
C7B C8 C13 C12 -166(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C8 C13 C12 2.0(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C8 -1.5(4) . . . . ?
C13 C8 C9 C10 -1.2(3) . . . . ?
C14 N2 C18 C17 1.2(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C15 C16 C19 179.7(2) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C15 C16 C19 C20 178.6(2) . . . . ?
C16 C17 C18 N2 0.3(4) . . . . ?
C16 C19 C20 C21 176.1(2) . . . . ?
C17 C16 C19 C20 -2.3(4) . . . . ?
C18 N2 C14 C15 -1.8(3) . . . . ?
C19 C16 C17 C18 179.7(2) . . . . ?
C19 C20 C21 C22 7.2(4) . . . . ?
C19 C20 C21 C26 -171.4(2) . . . . ?
C20 C21 C22 C23 -176.6(2) . . . . ?
C20 C21 C26 C25 175.9(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C26 C25 -2.7(4) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 1.6(4) . . . . ?
C26 C21 C22 C23 1.9(4) . . . . ?
O1 S1 O3 Ag1 -140.56(11) . . . . ?
O1 S1 C27 F1 50.6(2) . . . . ?
O1 S1 C27 F2 -69.6(2) . . . . ?
O1 S1 C27 F3 169.52(19) . . . . ?
O2 S1 O3 Ag1 -3.80(15) . . . . ?
O2 S1 C27 F1 -70.4(2) . . . . ?
O2 S1 C27 F2 169.4(2) . . . . ?
O2 S1 C27 F3 48.5(2) . . . . ?
O3 S1 C27 F1 170.82(17) . . . . ?
O3 S1 C27 F2 50.6(2) . . . . ?
O3 S1 C27 F3 -70.3(2) . . . . ?
C27 S1 O3 Ag1 106.89(10) . . . . ?

_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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_4_250_00
_database_code_depnum_ccdc_archive 'CCDC 2057202'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_hut20_77_4_250_00   
;
PROBLEM: Hirshfeld Test Diff for    S1       --C27      .        6.0 s.u.  
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT242_hut20_77_4_250_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT911_hut20_77_4_250_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag O C N H F S'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.1376(3)
_cell_length_b                   12.7162(2)
_cell_length_c                   18.4036(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2980(10)
_cell_angle_gamma                90
_cell_volume                     5138.76(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11321
_cell_measurement_temperature    250.06(10)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      4.0100
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    7.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
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
5 -4 9 0.0547
-8 -6 4 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

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
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
-8.7836 6.4812 -0.2296 0.9828 -0.1287 0.1325
-6.0424 3.5609 -8.8143 0.7299 0.6238 0.2795
3.6524 -7.9144 1.0887 -0.9676 0.0251 0.2513
-10.5854 -5.4529 -0.6232 -0.1872 0.0059 0.9823
3.1017 1.3550 -11.7299 0.2320 0.9686 -0.0898
13.8048 1.2316 1.3372 -0.3755 0.0086 -0.9268
9.1429 3.9576 6.2003 -0.0127 -0.4575 -0.8891
-0.5850 -1.8377 -11.4783 0.0246 0.9455 0.3248
6.0402 6.4697 -6.0513 0.5644 0.4836 -0.6690
4.5029 -4.2661 8.9581 -0.7520 -0.6428 -0.1456
-8.2220 -6.2813 4.4947 -0.4424 -0.3795 0.8126
6.6563 -4.6646 -8.7933 -0.5668 0.8236 0.0222
-6.3573 4.7628 8.8072 0.5663 -0.8229 -0.0464
-8.9852 -5.5187 -3.8281 -0.1953 0.2819 0.9394
0.0605 -0.2515 11.8343 -0.2293 -0.9584 -0.1700
-12.3688 -4.1318 0.1598 -0.0012 -0.0877 0.9961
12.5244 3.6608 -3.8198 0.0090 0.3913 -0.9202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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            24690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.312
_diffrn_reflns_theta_min         4.017
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.06(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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      -0.0348162000
_diffrn_orient_matrix_UB_12      0.1038519000
_diffrn_orient_matrix_UB_13      -0.0169919000
_diffrn_orient_matrix_UB_21      0.0093859000
_diffrn_orient_matrix_UB_22      -0.0100097000
_diffrn_orient_matrix_UB_23      -0.0812453000
_diffrn_orient_matrix_UB_31      -0.0601502000
_diffrn_orient_matrix_UB_32      -0.0616225000
_diffrn_orient_matrix_UB_33      -0.0153653000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4370
_reflns_number_total             5054
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+7.4598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.91 and 0.09 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.31871 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.50211 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49799(2) 0.36306(2) 0.54623(2) 0.06958(11) Uani 1 1 d . . . . .
N1 N 0.42518(12) 0.4006(2) 0.60802(14) 0.0567(6) Uani 1 1 d . . . . .
N2 N 0.57868(12) 0.3445(2) 0.49531(15) 0.0557(6) Uani 1 1 d . . . . .
C1 C 0.37262(16) 0.3485(3) 0.5963(2) 0.0621(8) Uani 1 1 d . . . . .
H1 H 0.368810 0.296165 0.560770 0.075 Uiso 1 1 calc R U . . .
C2 C 0.32352(17) 0.3673(3) 0.6336(2) 0.0647(8) Uani 1 1 d . . . . .
H2 H 0.287928 0.328697 0.622079 0.078 Uiso 1 1 calc R U . . .
C3 C 0.32643(15) 0.4416(2) 0.68717(17) 0.0576(7) Uani 1 1 d D . . . .
C4 C 0.38061(17) 0.4962(3) 0.70028(19) 0.0670(9) Uani 1 1 d . . . . .
H4 H 0.385143 0.547883 0.736308 0.080 Uiso 1 1 calc R U . A 1
C5 C 0.42861(16) 0.4750(3) 0.66030(19) 0.0649(8) Uani 1 1 d . . . . .
H5 H 0.464350 0.513707 0.670151 0.078 Uiso 1 1 calc R U . . .
C6A C 0.27260(16) 0.4590(3) 0.72652(19) 0.0546(9) Uani 0.906(6) 1 d D U P B 1
H6A H 0.236349 0.425540 0.708752 0.066 Uiso 0.906(6) 1 calc R U P B 1
C7A C 0.27320(16) 0.5190(3) 0.7852(2) 0.0539(9) Uani 0.906(6) 1 d D U P B 1
H7A H 0.309196 0.553733 0.802272 0.065 Uiso 0.906(6) 1 calc R U P B 1
C6B C 0.3093(13) 0.496(2) 0.7538(14) 0.051(3) Uani 0.094(6) 1 d D U P B 2
H6B H 0.336951 0.533421 0.786523 0.062 Uiso 0.094(6) 1 calc R U P B 2
C7B C 0.2512(14) 0.487(3) 0.7614(17) 0.053(3) Uani 0.094(6) 1 d D U P B 2
H7B H 0.226772 0.448968 0.725828 0.064 Uiso 0.094(6) 1 calc R U P B 2
C8 C 0.22049(14) 0.5342(2) 0.82520(18) 0.0576(8) Uani 1 1 d D . . . .
C9 C 0.16060(15) 0.5066(3) 0.79788(19) 0.0618(8) Uani 1 1 d . . . . .
H9 H 0.152193 0.477544 0.751316 0.074 Uiso 1 1 calc R U . . .
C10 C 0.11398(15) 0.5225(3) 0.84014(19) 0.0641(8) Uani 1 1 d . . . . .
H10 H 0.074192 0.504580 0.821942 0.077 Uiso 1 1 calc R U . . .
C11 C 0.12665(16) 0.5647(3) 0.9090(2) 0.0663(9) Uani 1 1 d . . . . .
H11 H 0.095233 0.574740 0.937364 0.080 Uiso 1 1 calc R U . . .
C12 C 0.18456(17) 0.5923(3) 0.9364(2) 0.0701(9) Uani 1 1 d . . . . .
H12 H 0.192526 0.620346 0.983329 0.084 Uiso 1 1 calc R U . . .
C13 C 0.23143(16) 0.5785(3) 0.89440(19) 0.0650(8) Uani 1 1 d . . . . .
H13 H 0.270716 0.599150 0.912755 0.078 Uiso 1 1 calc R U . . .
C14 C 0.58685(14) 0.2636(3) 0.45153(17) 0.0555(7) Uani 1 1 d . . . . .
H14 H 0.555350 0.215191 0.441926 0.067 Uiso 1 1 calc R U . . .
C15 C 0.63871(14) 0.2474(2) 0.41987(17) 0.0550(7) Uani 1 1 d . . . . .
H15 H 0.641390 0.190041 0.389080 0.066 Uiso 1 1 calc R U . . .
C16 C 0.68715(13) 0.3162(2) 0.43362(16) 0.0505(6) Uani 1 1 d . . . . .
C17 C 0.67958(14) 0.3993(3) 0.48025(18) 0.0578(7) Uani 1 1 d . . . . .
H17 H 0.710964 0.447506 0.491692 0.069 Uiso 1 1 calc R U . . .
C18 C 0.62615(15) 0.4110(3) 0.50959(18) 0.0593(7) Uani 1 1 d . . . . .
H18 H 0.622412 0.467489 0.540819 0.071 Uiso 1 1 calc R U . . .
C19 C 0.74296(14) 0.2987(3) 0.40037(17) 0.0558(7) Uani 1 1 d . . . . .
H19 H 0.744476 0.239517 0.370959 0.067 Uiso 1 1 calc R U . . .
C20 C 0.79120(14) 0.3602(2) 0.40887(18) 0.0550(7) Uani 1 1 d . . . . .
H20 H 0.787673 0.420937 0.436208 0.066 Uiso 1 1 calc R U . . .
C21 C 0.84963(13) 0.3456(2) 0.38088(17) 0.0522(7) Uani 1 1 d . . . . .
C22 C 0.86123(14) 0.2658(3) 0.33310(19) 0.0636(8) Uani 1 1 d . . . . .
H22 H 0.830165 0.220051 0.314910 0.076 Uiso 1 1 calc R U . . .
C23 C 0.91845(16) 0.2540(3) 0.3125(2) 0.0693(9) Uani 1 1 d . . . . .
H23 H 0.925564 0.200500 0.280224 0.083 Uiso 1 1 calc R U . . .
C24 C 0.96493(15) 0.3197(3) 0.3387(2) 0.0666(9) Uani 1 1 d . . . . .
H24 H 1.003671 0.309941 0.325298 0.080 Uiso 1 1 calc R U . . .
C25 C 0.95391(15) 0.4005(3) 0.3850(2) 0.0664(8) Uani 1 1 d . . . . .
H25 H 0.985218 0.445873 0.402960 0.080 Uiso 1 1 calc R U . . .
C26 C 0.89686(15) 0.4138(3) 0.40465(18) 0.0610(8) Uani 1 1 d . . . . .
H26 H 0.889581 0.470073 0.434660 0.073 Uiso 1 1 calc R U . . .
S1 S 0.39646(4) 0.24736(7) 0.40242(4) 0.0609(2) Uani 1 1 d . . . . .
F1 F 0.39389(14) 0.2494(2) 0.26080(11) 0.1015(8) Uani 1 1 d . . . . .
F2 F 0.45221(15) 0.13394(19) 0.31372(15) 0.1090(9) Uani 1 1 d . . . . .
F3 F 0.47909(13) 0.2936(3) 0.31953(14) 0.1160(10) Uani 1 1 d . . . . .
O1 O 0.34164(12) 0.1864(3) 0.38837(17) 0.0966(9) Uani 1 1 d . . . . .
O2 O 0.38883(18) 0.3574(2) 0.40533(19) 0.1058(11) Uani 1 1 d . . . . .
O3 O 0.44049(10) 0.2071(2) 0.45940(12) 0.0730(7) Uani 1 1 d . . . . .
C27 C 0.43220(18) 0.2289(3) 0.32024(19) 0.0687(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.141(2) . ?
Ag1 N2 2.133(3) . ?
Ag1 O3 2.755(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.345(4) . ?
N2 C14 1.333(4) . ?
N2 C18 1.349(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(5) . ?
C3 C4 1.380(5) . ?
C3 C6A 1.487(4) . ?
C3 C6B 1.50(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.322(5) . ?
C7A H7A 0.9300 . ?
C7A C8 1.469(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.32(2) . ?
C7B H7B 0.9300 . ?
C7B C8 1.55(2) . ?
C8 C9 1.402(5) . ?
C8 C13 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.367(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 C17 1.385(4) . ?
C16 C19 1.464(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.317(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.464(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(4) . ?
C26 H26 0.9300 . ?
S1 O1 1.435(3) . ?
S1 O2 1.412(3) . ?
S1 O3 1.433(2) . ?
S1 C27 1.809(4) . ?
F1 C27 1.322(4) . ?
F2 C27 1.297(4) . ?
F3 C27 1.326(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
N1 Ag1 O3 98.33(9) . . ?
N2 Ag1 N1 170.73(10) . . ?
N2 Ag1 O3 90.94(9) . . ?
C1 N1 Ag1 120.3(2) . . ?
C1 N1 C5 115.7(3) . . ?
C5 N1 Ag1 124.0(2) . . ?
C14 N2 Ag1 122.5(2) . . ?
C14 N2 C18 116.1(3) . . ?
C18 N2 Ag1 121.3(2) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(3) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 115.8(3) . . ?
C2 C3 C6A 119.2(3) . . ?
C2 C3 C6B 157.0(12) . . ?
C4 C3 C6A 124.9(3) . . ?
C4 C3 C6B 85.9(12) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6A H6A 118.0 . . ?
C7A C6A C3 123.9(3) . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A H7A 118.0 . . ?
C6A C7A C8 124.0(4) . . ?
C8 C7A H7A 118.0 . . ?
C3 C6B H6B 123.3 . . ?
C7B C6B C3 113(2) . . ?
C7B C6B H6B 123.3 . . ?
C6B C7B H7B 117.5 . . ?
C6B C7B C8 125(3) . . ?
C8 C7B H7B 117.5 . . ?
C9 C8 C7A 124.2(3) . . ?
C9 C8 C7B 96.7(13) . . ?
C13 C8 C7A 117.2(3) . . ?
C13 C8 C7B 144.2(13) . . ?
C13 C8 C9 118.6(3) . . ?
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 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 H14 118.0 . . ?
N2 C14 C15 124.0(3) . . ?
C15 C14 H14 118.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.4(3) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 123.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 123.1(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C19 H19 117.5 . . ?
C20 C19 C16 125.1(3) . . ?
C20 C19 H19 117.5 . . ?
C19 C20 H20 115.8 . . ?
C19 C20 C21 128.4(3) . . ?
C21 C20 H20 115.8 . . ?
C22 C21 C20 124.0(3) . . ?
C26 C21 C20 118.3(3) . . ?
C26 C21 C22 117.7(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
O1 S1 C27 103.23(18) . . ?
O2 S1 O1 116.1(2) . . ?
O2 S1 O3 113.58(19) . . ?
O2 S1 C27 103.1(2) . . ?
O3 S1 O1 114.83(18) . . ?
O3 S1 C27 103.68(16) . . ?
S1 O3 Ag1 112.88(15) . . ?
F1 C27 S1 111.3(3) . . ?
F1 C27 F3 106.9(3) . . ?
F2 C27 S1 112.9(3) . . ?
F2 C27 F1 107.3(3) . . ?
F2 C27 F3 107.4(4) . . ?
F3 C27 S1 110.7(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 179.9(3) . . . . ?
Ag1 N1 C5 C4 -179.0(3) . . . . ?
Ag1 N2 C14 C15 -177.8(2) . . . . ?
Ag1 N2 C18 C17 177.4(3) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
N2 C14 C15 C16 1.2(5) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C6A -179.5(3) . . . . ?
C1 C2 C3 C6B -159(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C6A C7A 171.0(3) . . . . ?
C2 C3 C6B C7B -31(5) . . . . ?
C3 C4 C5 N1 -0.7(6) . . . . ?
C3 C6A C7A C8 -178.5(3) . . . . ?
C3 C6B C7B C8 179(2) . . . . ?
C4 C3 C6A C7A -9.4(5) . . . . ?
C4 C3 C6B C7B 168(3) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
C6A C3 C4 C5 -179.6(3) . . . . ?
C6A C7A C8 C9 -14.5(5) . . . . ?
C6A C7A C8 C13 165.3(3) . . . . ?
C7A C8 C9 C10 179.0(3) . . . . ?
C7A C8 C13 C12 -177.9(3) . . . . ?
C6B C3 C4 C5 172.2(12) . . . . ?
C6B C7B C8 C9 174(3) . . . . ?
C6B C7B C8 C13 -15(5) . . . . ?
C7B C8 C9 C10 173.2(14) . . . . ?
C7B C8 C13 C12 -168(2) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C8 C13 C12 1.8(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C13 C8 C9 C10 -0.8(5) . . . . ?
C14 N2 C18 C17 1.4(5) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C19 179.5(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C15 C16 C19 C20 178.8(3) . . . . ?
C16 C17 C18 N2 -0.2(5) . . . . ?
C16 C19 C20 C21 176.5(3) . . . . ?
C17 C16 C19 C20 -2.0(5) . . . . ?
C18 N2 C14 C15 -1.9(5) . . . . ?
C19 C16 C17 C18 -179.9(3) . . . . ?
C19 C20 C21 C22 6.8(5) . . . . ?
C19 C20 C21 C26 -171.7(3) . . . . ?
C20 C21 C22 C23 -176.5(3) . . . . ?
C20 C21 C26 C25 175.3(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C21 C26 C25 -3.3(5) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 2.2(6) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
O1 S1 O3 Ag1 -140.76(17) . . . . ?
O1 S1 C27 F1 51.5(3) . . . . ?
O1 S1 C27 F2 -69.3(3) . . . . ?
O1 S1 C27 F3 170.2(3) . . . . ?
O2 S1 O3 Ag1 -3.8(2) . . . . ?
O2 S1 C27 F1 -69.8(3) . . . . ?
O2 S1 C27 F2 169.5(3) . . . . ?
O2 S1 C27 F3 49.0(3) . . . . ?
O3 S1 C27 F1 171.6(3) . . . . ?
O3 S1 C27 F2 50.8(3) . . . . ?
O3 S1 C27 F3 -69.7(3) . . . . ?
C27 S1 O3 Ag1 107.38(15) . . . . ?

_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 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_3_230_00
_database_code_depnum_ccdc_archive 'CCDC 2057201'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_hut20_77_3_230_00   
;
PROBLEM: Hirshfeld Test Diff for    S1       --C27      .        5.1 s.u.  
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT242_hut20_77_3_230_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT911_hut20_77_3_230_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.1074(2)
_cell_length_b                   12.6883(2)
_cell_length_c                   18.3944(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5320(10)
_cell_angle_gamma                90
_cell_volume                     5115.21(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12824
_cell_measurement_temperature    230.06(10)
_cell_measurement_theta_max      72.7930
_cell_measurement_theta_min      4.0330
_shelx_estimated_absorpt_T_max   0.537
_shelx_estimated_absorpt_T_min   0.367
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
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

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4493
_reflns_number_total             5030
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.068
_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
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.93 and 0.07 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, SIMU and free variable DFIX restraints were applied.'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_5_270_00
_database_code_depnum_ccdc_archive 'CCDC 2057203'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_hut20_77_5_270_00   
;
PROBLEM: Large Hirshfeld Difference S1       --O2A      .       0.18 Ang.  
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT242_hut20_77_5_270_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to slight disorder of the triflate moiety about the sulfur
          atom.
;
_vrf_PLAT260_hut20_77_5_270_00   
;
PROBLEM: Large Average Ueq of Residue Including       Ag1      0.125 Check 
RESPONSE: Due to significant disorder of both the triflate moiety about the
          O3 site and the Ag1 complex.
;
_vrf_PLAT342_hut20_77_5_270_00   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00826 Ang.  
RESPONSE: Due to the number of disordered sites and the loss of some high 
          angle diffraction data at this temperature. 
;
_vrf_PLAT906_hut20_77_5_270_00   
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.696 Check 
RESPONSE: Due to the loss of some high angle diffraction peaks at this 
          temperature.
;
_vrf_PLAT911_hut20_77_5_270_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 Ag F3 N2 O3 S'
_chemical_formula_sum            'C27 H21 Ag F3 N2 O3 S'
_chemical_formula_weight         618.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag O C N H F S'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.6955(4)
_cell_length_b                   12.7839(3)
_cell_length_c                   18.1157(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.668(2)
_cell_angle_gamma                90
_cell_volume                     5238.60(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7007
_cell_measurement_temperature    270.07(11)
_cell_measurement_theta_max      63.2160
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    7.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.457
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.07(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -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      -0.0334879000
_diffrn_orient_matrix_UB_12      0.1033723000
_diffrn_orient_matrix_UB_13      -0.0161619000
_diffrn_orient_matrix_UB_21      0.0100840000
_diffrn_orient_matrix_UB_22      -0.0104099000
_diffrn_orient_matrix_UB_23      -0.0827566000
_diffrn_orient_matrix_UB_31      -0.0584241000
_diffrn_orient_matrix_UB_32      -0.0610605000
_diffrn_orient_matrix_UB_33      -0.0131765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3090
_reflns_number_total             5170
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     581
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+3.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.81 and 0.19 for sites A and B, respectively. Also at this temperature the triflate moiety was positionally disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.50 and 0.50 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, RIGU, SIMU and free variable DFIX restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.30724 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.50537 with sigma of 0.02
 S1-O1A = S1-O2A = S1-O3
 1.39971 with sigma of 0.02
 S1-O1B = S1-O2B
 1.50537 with sigma of 0.02
 C27A-F1A = C27A-F2A = C27A-F3A
 1.3599 with sigma of 0.02
 C27B-F1B = C27B-F2B = C27B-F3B
 1.3599 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6A \\sim C6B \\sim C7A \\sim C7B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S1 \\sim O1A \\sim O2A \\sim O3 \\sim C27A \\sim F1A \\sim F2A \\sim F3A \\sim
C27B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(1)
 1(DFIX)=1(DFIX)=FVAR(3)
 1(DFIX)=1(DFIX)=FVAR(5)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C27B)=1-FVAR(6)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C27A)=FVAR(6)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6A(H6A), C6B(H6B), C7A(H7A), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50507(2) 0.38286(4) 0.55102(2) 0.1217(2) Uani 1 1 d . . . . .
S1 S 0.41480(7) 0.28039(17) 0.40107(8) 0.1233(5) Uani 1 1 d D U . . .
F1A F 0.4406(7) 0.1190(8) 0.3133(8) 0.172(3) Uani 0.500(5) 1 d D U P A 1
F2A F 0.4181(5) 0.2402(8) 0.2551(5) 0.158(3) Uani 0.500(5) 1 d D U P A 1
F3A F 0.4974(5) 0.2695(8) 0.3113(5) 0.185(3) Uani 0.500(5) 1 d D U P A 1
O1A O 0.4126(6) 0.3787(9) 0.3839(7) 0.151(3) Uani 0.500(5) 1 d D U P A 1
O2A O 0.3580(5) 0.2232(11) 0.3883(6) 0.168(3) Uani 0.500(5) 1 d D U P A 1
F1B F 0.4666(6) 0.1511(11) 0.3245(7) 0.171(3) Uani 0.500(5) 1 d D U P A 2
F2B F 0.3744(6) 0.2348(8) 0.2744(5) 0.168(3) Uani 0.500(5) 1 d D U P A 2
F3B F 0.3664(5) 0.1241(7) 0.3645(5) 0.186(3) Uani 0.500(5) 1 d D U P A 2
O1B O 0.4519(5) 0.3714(8) 0.3743(7) 0.140(3) Uani 0.500(5) 1 d D U P A 2
O2B O 0.3592(4) 0.3230(9) 0.4191(5) 0.144(3) Uani 0.500(5) 1 d D U P A 2
O3 O 0.44786(16) 0.2300(4) 0.46096(19) 0.1298(12) Uani 1 1 d D U . . .
N1 N 0.4319(2) 0.4145(3) 0.6145(2) 0.0982(10) Uani 1 1 d . . . . .
N2 N 0.58513(19) 0.3617(4) 0.5000(3) 0.1015(11) Uani 1 1 d . . . . .
C1 C 0.3810(3) 0.3640(4) 0.6034(3) 0.1068(15) Uani 1 1 d . . . . .
H1 H 0.377771 0.313381 0.566386 0.128 Uiso 1 1 calc R U . . .
C2 C 0.3331(3) 0.3813(4) 0.6424(3) 0.1104(16) Uani 1 1 d . . . . .
H2 H 0.298996 0.342230 0.630991 0.132 Uiso 1 1 calc R U . . .
C3 C 0.3333(3) 0.4521(4) 0.6963(3) 0.1059(14) Uani 1 1 d D . . . .
C4 C 0.3852(3) 0.5051(4) 0.7092(3) 0.1190(16) Uani 1 1 d . . . . .
H4 H 0.388385 0.555361 0.746389 0.143 Uiso 1 1 calc R U . B 1
C5 C 0.4340(3) 0.4865(4) 0.6683(3) 0.1129(15) Uani 1 1 d . . . . .
H5 H 0.468405 0.525030 0.678719 0.136 Uiso 1 1 calc R U . . .
C6A C 0.2769(3) 0.4662(5) 0.7362(3) 0.0949(17) Uani 0.809(9) 1 d D U P C 1
H6A H 0.243046 0.429224 0.719780 0.114 Uiso 0.809(9) 1 calc R U P C 1
C6B C 0.3095(11) 0.506(2) 0.7591(13) 0.097(3) Uani 0.191(9) 1 d D U P C 2
H6B H 0.333188 0.546318 0.792604 0.116 Uiso 0.191(9) 1 calc R U P C 2
C7A C 0.2752(3) 0.5296(5) 0.7933(4) 0.0977(18) Uani 0.809(9) 1 d D U P C 1
H7A H 0.308876 0.566941 0.809664 0.117 Uiso 0.809(9) 1 calc R U P C 1
C7B C 0.2531(11) 0.495(2) 0.7644(15) 0.099(3) Uani 0.191(9) 1 d D U P C 2
H7B H 0.230901 0.457962 0.727720 0.118 Uiso 0.191(9) 1 calc R U P C 2
C8 C 0.2211(2) 0.5424(4) 0.8316(3) 0.1104(16) Uani 1 1 d D . . . .
C9 C 0.1643(3) 0.5065(5) 0.8075(4) 0.1253(17) Uani 1 1 d . . . . .
H9 H 0.157838 0.471365 0.762601 0.150 Uiso 1 1 calc R U . . .
C10 C 0.1180(3) 0.5238(5) 0.8510(4) 0.1304(19) Uani 1 1 d . . . . .
H10 H 0.080315 0.499522 0.836032 0.156 Uiso 1 1 calc R U . . .
C11 C 0.1281(3) 0.5764(5) 0.9159(4) 0.1248(18) Uani 1 1 d . . . . .
H11 H 0.096710 0.588259 0.944708 0.150 Uiso 1 1 calc R U . . .
C12 C 0.1819(3) 0.6119(5) 0.9396(4) 0.134(2) Uani 1 1 d . . . . .
H12 H 0.187725 0.646944 0.984599 0.160 Uiso 1 1 calc R U . . .
C13 C 0.2286(3) 0.5960(5) 0.8967(4) 0.1298(19) Uani 1 1 d . . . . .
H13 H 0.265782 0.622225 0.912458 0.156 Uiso 1 1 calc R U . . .
C14 C 0.5924(2) 0.2862(5) 0.4499(3) 0.1126(15) Uani 1 1 d . . . . .
H14 H 0.560470 0.242671 0.436548 0.135 Uiso 1 1 calc R U . . .
C15 C 0.6436(2) 0.2694(5) 0.4174(3) 0.1123(15) Uani 1 1 d . . . . .
H15 H 0.645417 0.216393 0.382470 0.135 Uiso 1 1 calc R U . . .
C16 C 0.6920(2) 0.3293(4) 0.4355(3) 0.0979(13) Uani 1 1 d . . . . .
C17 C 0.6865(2) 0.4044(4) 0.4876(4) 0.1082(15) Uani 1 1 d . . . . .
H17 H 0.718671 0.446494 0.502573 0.130 Uiso 1 1 calc R U . . .
C18 C 0.6330(3) 0.4188(4) 0.5185(3) 0.1145(16) Uani 1 1 d . . . . .
H18 H 0.630606 0.470888 0.553983 0.137 Uiso 1 1 calc R U . . .
C19 C 0.7484(2) 0.3095(4) 0.4016(3) 0.1031(13) Uani 1 1 d . . . . .
H19 H 0.748835 0.254613 0.367949 0.124 Uiso 1 1 calc R U . . .
C20 C 0.7966(2) 0.3610(4) 0.4146(3) 0.1013(14) Uani 1 1 d . . . . .
H20 H 0.794897 0.417021 0.447073 0.122 Uiso 1 1 calc R U . . .
C21 C 0.8532(2) 0.3436(4) 0.3852(3) 0.0910(12) Uani 1 1 d . . . . .
C22 C 0.8638(2) 0.2724(4) 0.3309(3) 0.1081(15) Uani 1 1 d . . . . .
H22 H 0.832652 0.233550 0.308527 0.130 Uiso 1 1 calc R U . . .
C23 C 0.9202(2) 0.2579(5) 0.3093(3) 0.1145(16) Uani 1 1 d . . . . .
H23 H 0.926839 0.209109 0.272843 0.137 Uiso 1 1 calc R U . . .
C24 C 0.9660(2) 0.3147(4) 0.3413(3) 0.1078(14) Uani 1 1 d . . . . .
H24 H 1.004170 0.303430 0.327929 0.129 Uiso 1 1 calc R U . . .
C25 C 0.9557(3) 0.3883(5) 0.3930(4) 0.1222(18) Uani 1 1 d . . . . .
H25 H 0.986938 0.428318 0.413797 0.147 Uiso 1 1 calc R U . . .
C26 C 0.9001(3) 0.4044(5) 0.4149(4) 0.1200(17) Uani 1 1 d . . . . .
C27A C 0.4464(7) 0.2219(10) 0.3155(8) 0.132(3) Uani 0.500(5) 1 d D U P A 1
C27B C 0.4072(6) 0.1933(12) 0.3351(7) 0.143(3) Uani 0.500(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.796(4) . ?
Ag1 N1 2.134(4) . ?
Ag1 N2 2.122(4) . ?
S1 O1A 1.294(12) . ?
S1 O2A 1.483(12) . ?
S1 O1B 1.538(9) . ?
S1 O2B 1.436(8) . ?
S1 O3 1.422(4) . ?
S1 C27A 1.912(15) . ?
S1 C27B 1.632(16) . ?
F1A C27A 1.322(14) . ?
F2A C27A 1.245(13) . ?
F3A C27A 1.316(14) . ?
F1B C27B 1.480(15) . ?
F2B C27B 1.382(13) . ?
F3B C27B 1.416(14) . ?
N1 C1 1.325(7) . ?
N1 C5 1.338(6) . ?
N2 C14 1.344(7) . ?
N2 C18 1.329(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.331(7) . ?
C3 C4 1.362(8) . ?
C3 C6A 1.532(8) . ?
C3 C6B 1.472(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(8) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.316(9) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.30(2) . ?
C7A H7A 0.9300 . ?
C7A C8 1.466(7) . ?
C7B H7B 0.9300 . ?
C7B C8 1.588(19) . ?
C8 C9 1.405(8) . ?
C8 C13 1.363(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.361(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(7) . ?
C16 C17 1.360(7) . ?
C16 C19 1.486(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.281(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.447(7) . ?
C21 C22 1.376(7) . ?
C21 C26 1.390(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(8) . ?

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 95.89(15) . . ?
N2 Ag1 O3 91.72(16) . . ?
N2 Ag1 N1 172.01(18) . . ?
O1A S1 O2A 115.2(8) . . ?
O1A S1 O3 129.1(6) . . ?
O1A S1 C27A 101.2(7) . . ?
O2A S1 C27A 93.4(7) . . ?
O1B S1 C27B 108.2(7) . . ?
O2B S1 O1B 107.4(7) . . ?
O2B S1 C27B 112.5(6) . . ?
O3 S1 O2A 107.1(5) . . ?
O3 S1 O1B 108.3(5) . . ?
O3 S1 O2B 114.6(4) . . ?
O3 S1 C27A 103.4(5) . . ?
O3 S1 C27B 105.5(5) . . ?
S1 O3 Ag1 108.7(2) . . ?
C1 N1 Ag1 122.1(3) . . ?
C1 N1 C5 115.1(5) . . ?
C5 N1 Ag1 122.7(4) . . ?
C14 N2 Ag1 122.8(4) . . ?
C18 N2 Ag1 122.1(4) . . ?
C18 N2 C14 115.0(5) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.4(5) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(6) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 114.5(5) . . ?
C2 C3 C6A 118.2(6) . . ?
C2 C3 C6B 155.2(12) . . ?
C4 C3 C6A 127.2(5) . . ?
C4 C3 C6B 90.0(11) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(5) . . ?
C5 C4 H4 118.8 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C6A H6A 119.2 . . ?
C7A C6A C3 121.5(6) . . ?
C7A C6A H6A 119.2 . . ?
C3 C6B H6B 122.3 . . ?
C7B C6B C3 115(2) . . ?
C7B C6B H6B 122.3 . . ?
C6A C7A H7A 119.4 . . ?
C6A C7A C8 121.3(7) . . ?
C8 C7A H7A 119.4 . . ?
C6B C7B H7B 119.0 . . ?
C6B C7B C8 122(2) . . ?
C8 C7B H7B 119.0 . . ?
C9 C8 C7A 126.8(6) . . ?
C9 C8 C7B 95.9(11) . . ?
C13 C8 C7A 114.5(6) . . ?
C13 C8 C7B 145.4(12) . . ?
C13 C8 C9 118.7(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 120.9(7) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 H14 117.9 . . ?
N2 C14 C15 124.1(5) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 116.6(5) . . ?
C15 C16 C19 120.8(5) . . ?
C17 C16 C19 122.6(5) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 123.2(6) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C19 H19 117.0 . . ?
C20 C19 C16 126.0(5) . . ?
C20 C19 H19 117.0 . . ?
C19 C20 H20 115.7 . . ?
C19 C20 C21 128.6(5) . . ?
C21 C20 H20 115.7 . . ?
C22 C21 C20 125.2(5) . . ?
C22 C21 C26 118.2(5) . . ?
C26 C21 C20 116.6(5) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 119.9(5) . . ?
F1A C27A S1 111.8(12) . . ?
F2A C27A S1 116.0(11) . . ?
F2A C27A F1A 96.8(12) . . ?
F2A C27A F3A 104.8(13) . . ?
F3A C27A S1 104.8(9) . . ?
F3A C27A F1A 123.0(16) . . ?
F1B C27B S1 107.5(10) . . ?
F2B C27B S1 109.8(10) . . ?
F2B C27B F1B 118.3(12) . . ?
F2B C27B F3B 102.3(11) . . ?
F3B C27B S1 100.6(9) . . ?
F3B C27B F1B 116.9(13) . . ?

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 180.0(4) . . . . ?
Ag1 N1 C5 C4 -179.7(4) . . . . ?
Ag1 N2 C14 C15 -178.6(4) . . . . ?
Ag1 N2 C18 C17 178.0(4) . . . . ?
O1A S1 O3 Ag1 4.9(9) . . . . ?
O2A S1 O3 Ag1 -140.4(5) . . . . ?
O1B S1 O3 Ag1 40.3(6) . . . . ?
O1B S1 C27B F1B 64.6(11) . . . . ?
O1B S1 C27B F2B -65.3(12) . . . . ?
O1B S1 C27B F3B -172.6(8) . . . . ?
O2B S1 O3 Ag1 -79.5(6) . . . . ?
O2B S1 C27B F1B -176.8(9) . . . . ?
O2B S1 C27B F2B 53.2(12) . . . . ?
O2B S1 C27B F3B -54.1(10) . . . . ?
O3 S1 C27B F1B -51.1(11) . . . . ?
O3 S1 C27B F2B 178.9(9) . . . . ?
O3 S1 C27B F3B 71.6(8) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
N2 C14 C15 C16 1.1(9) . . . . ?
C1 N1 C5 C4 0.4(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C6A 179.3(5) . . . . ?
C1 C2 C3 C6B -171(3) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C2 C3 C6A C7A 175.3(6) . . . . ?
C2 C3 C6B C7B -19(5) . . . . ?
C3 C4 C5 N1 -0.5(9) . . . . ?
C3 C6A C7A C8 -179.6(5) . . . . ?
C3 C6B C7B C8 176.0(18) . . . . ?
C4 C3 C6A C7A -5.2(9) . . . . ?
C4 C3 C6B C7B 169(3) . . . . ?
C5 N1 C1 C2 -0.1(8) . . . . ?
C6A C3 C4 C5 -179.1(5) . . . . ?
C6A C7A C8 C9 -11.4(9) . . . . ?
C6A C7A C8 C13 169.3(6) . . . . ?
C6B C3 C4 C5 176.6(12) . . . . ?
C6B C7B C8 C9 180(3) . . . . ?
C6B C7B C8 C13 -3(4) . . . . ?
C7A C8 C9 C10 179.0(5) . . . . ?
C7A C8 C13 C12 -178.5(5) . . . . ?
C7B C8 C9 C10 176.7(12) . . . . ?
C7B C8 C13 C12 -175(2) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C9 C8 C13 C12 2.2(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
C11 C12 C13 C8 -1.7(10) . . . . ?
C13 C8 C9 C10 -1.8(8) . . . . ?
C14 N2 C18 C17 1.7(8) . . . . ?
C14 C15 C16 C17 0.8(8) . . . . ?
C14 C15 C16 C19 178.4(5) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C15 C16 C19 C20 179.9(5) . . . . ?
C16 C17 C18 N2 0.1(9) . . . . ?
C16 C19 C20 C21 177.9(5) . . . . ?
C17 C16 C19 C20 -2.6(8) . . . . ?
C18 N2 C14 C15 -2.3(8) . . . . ?
C19 C16 C17 C18 -178.9(5) . . . . ?
C19 C20 C21 C22 7.0(9) . . . . ?
C19 C20 C21 C26 -173.1(6) . . . . ?
C20 C21 C22 C23 -176.7(5) . . . . ?
C20 C21 C26 C25 176.3(6) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C22 C21 C26 C25 -3.8(9) . . . . ?
C22 C23 C24 C25 -2.1(9) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C24 C25 C26 C21 1.3(10) . . . . ?
C26 C21 C22 C23 3.4(8) . . . . ?
C27A S1 O3 Ag1 121.8(5) . . . . ?
C27B S1 O3 Ag1 156.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hut20_77_6_290_00
_database_code_depnum_ccdc_archive 'CCDC 2057204'
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_hut20_77_6_290_00   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: Due to disorder of the triflate moiety about the sulfur atom.
;
_vrf_PLAT260_hut20_77_6_290_00   
;
PROBLEM: Large Average Ueq of Residue Including       Ag1      0.146 Check 
RESPONSE: Due to significant disorder of both the triflate moiety about the
          O3 site and the Ag1 complex.
;
_vrf_PLAT331_hut20_77_6_290_00   
;
PROBLEM: Small Aver Phenyl C-C Dist C8       --C13      .       1.37 Ang.  
RESPONSE: Due to significant disorder of both the triflate moiety about the
          O3 site and the Ag1 complex.
;
_vrf_PLAT342_hut20_77_6_290_00   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0107 Ang.  
RESPONSE: Due to the number of disordered sites and the loss of some high 
          angle diffraction data at this temperature.
;
_vrf_PLAT906_hut20_77_6_290_00   
;
PROBLEM: Large K Value in the Analysis of Variance ......      8.782 Check 
RESPONSE: Due to the loss of some high angle diffraction peaks at this 
          temperature.
;
_vrf_PLAT911_hut20_77_6_290_00   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form


_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 Ag F3 N2 O3 S'
_chemical_formula_sum            'C27 H21 Ag F3 N2 O3 S'
_chemical_formula_weight         618.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag2 N4 C54 H30 O6 F6 S2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.6895(5)
_cell_length_b                   12.8292(4)
_cell_length_c                   18.1655(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.599(2)
_cell_angle_gamma                90
_cell_volume                     5270.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    290.06(11)
_cell_measurement_theta_max      54.8460
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    7.341
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.588
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 7 0 0.0397
-7 4 -9 0.0622
4 -8 1 0.0231
-11 -6 -1 0.0667
3 1 -12 0.0694
14 1 2 0.0764
10 4 6 0.0803
-1 -2 -11 0.0532
6 7 -6 0.0913
5 -4 9 0.0547
-8 -6 4 0.0617
7 -5 -9 0.0599
-6 5 9 0.0674
-9 -6 -4 0.0615
0 0 12 0.0627
-13 -4 0 0.0713
13 4 -4 0.0830

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
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
-9.0310 6.5420 -0.4081 0.9828 -0.1287 0.1325
-6.5324 3.5564 -8.8340 0.7299 0.6238 0.2795
3.7859 -7.9837 1.1983 -0.9676 0.0251 0.2513
-10.9112 -5.5042 -0.7170 -0.1872 0.0059 0.9823
2.7580 1.3155 -11.5694 0.2320 0.9686 -0.0898
14.2425 1.2462 1.5058 -0.3755 0.0086 -0.9268
9.6321 4.0198 6.2257 -0.0127 -0.4575 -0.8891
-1.0263 -1.9049 -11.3442 0.0246 0.9455 0.3248
5.9939 6.5020 -5.9572 0.5644 0.4836 -0.6690
4.9543 -4.2672 8.9609 -0.7520 -0.6428 -0.1456
-8.2940 -6.3182 4.3854 -0.4424 -0.3795 0.8126
6.5137 -4.7477 -8.5617 -0.5668 0.8236 0.0222
-6.2058 4.8468 8.5787 0.5663 -0.8229 -0.0464
-9.3843 -5.5850 -3.8635 -0.1953 0.2819 0.9394
0.4979 -0.2019 11.7074 -0.2293 -0.9584 -0.1700
-12.7143 -4.1671 0.0207 -0.0012 -0.0877 0.9961
12.7389 3.6756 -3.6341 0.0090 0.3913 -0.9202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_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            25274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.586
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.06(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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      -0.0336235000
_diffrn_orient_matrix_UB_12      0.1027912000
_diffrn_orient_matrix_UB_13      -0.0163842000
_diffrn_orient_matrix_UB_21      0.0102567000
_diffrn_orient_matrix_UB_22      -0.0106537000
_diffrn_orient_matrix_UB_23      -0.0824825000
_diffrn_orient_matrix_UB_31      -0.0583423000
_diffrn_orient_matrix_UB_32      -0.0611061000
_diffrn_orient_matrix_UB_33      -0.0130920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2680
_reflns_number_total             5198
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     581
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+3.0045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          
'The carbon atoms C6 and C7 were disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.82 and 0.18 for sites A and B, respectively. Also at this temperature the triflate moiety was positionally disordered over two sites (A and B). The refined SOF for these sites at this temperature were 0.49 and 0.51 for sites A and B, respectively. To help maintain reasonable ADP and bond lengths for the disordered sites, RIGU, SIMU and free variable DFIX restraints were applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6A-C7A = C6B-C7B
 1.32552 with sigma of 0.02
 C3-C6A = C3-C6B = C7A-C8 = C7B-C8
 1.48886 with sigma of 0.02
 S1-O1A = S1-O2A = S1-O3
 1.40302 with sigma of 0.02
 S1-O1B = S1-O2B
 1.48886 with sigma of 0.02
 C27A-F1A = C27A-F2A = C27A-F3A
 1.3566 with sigma of 0.02
 C27B-F1B = C27B-F2B = C27B-F3B
 1.3566 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6A \\sim C6B \\sim C7A \\sim C7B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S1 \\sim O1A \\sim O2A \\sim O3 \\sim C27A \\sim F1A \\sim F2A \\sim F3A \\sim
C27B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(1)
 1(DFIX)=1(DFIX)=FVAR(3)
 1(DFIX)=1(DFIX)=FVAR(5)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C27B)=1-FVAR(6)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C27A)=FVAR(6)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6A(H6A), C6B(H6B), C7A(H7A), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50496(2) 0.38512(5) 0.55256(3) 0.1451(3) Uani 1 1 d . . . . .
S1 S 0.41537(9) 0.28267(19) 0.40132(9) 0.1385(6) Uani 1 1 d D U . . .
F1A F 0.4409(8) 0.1208(9) 0.3114(8) 0.187(4) Uani 0.487(6) 1 d D U P A 1
F2A F 0.4197(6) 0.2389(11) 0.2571(6) 0.183(3) Uani 0.487(6) 1 d D U P A 1
F3A F 0.4994(6) 0.2672(11) 0.3128(6) 0.209(4) Uani 0.487(6) 1 d D U P A 1
O1A O 0.4173(7) 0.3824(11) 0.3804(9) 0.166(4) Uani 0.487(6) 1 d D U P A 1
O2A O 0.3592(6) 0.2291(13) 0.3897(7) 0.185(4) Uani 0.487(6) 1 d D U P A 1
F1B F 0.4696(6) 0.1539(12) 0.3287(8) 0.195(4) Uani 0.513(6) 1 d D U P A 2
F2B F 0.3768(6) 0.2343(9) 0.2742(6) 0.188(4) Uani 0.513(6) 1 d D U P A 2
F3B F 0.3712(6) 0.1215(9) 0.3638(7) 0.210(4) Uani 0.513(6) 1 d D U P A 2
O1B O 0.4533(6) 0.3715(10) 0.3755(8) 0.156(4) Uani 0.513(6) 1 d D U P A 2
O2B O 0.3596(4) 0.3228(10) 0.4183(6) 0.161(3) Uani 0.513(6) 1 d D U P A 2
O3 O 0.4480(2) 0.2334(4) 0.4618(2) 0.1515(15) Uani 1 1 d D U . . .
N1 N 0.4315(3) 0.4160(4) 0.6153(3) 0.1171(13) Uani 1 1 d . . . . .
N2 N 0.5853(2) 0.3649(4) 0.5024(3) 0.1238(15) Uani 1 1 d . . . . .
C1 C 0.3804(3) 0.3671(5) 0.6034(4) 0.1286(19) Uani 1 1 d . . . . .
H1 H 0.376875 0.317701 0.565802 0.154 Uiso 1 1 calc R U . . .
C2 C 0.3323(3) 0.3843(5) 0.6425(4) 0.132(2) Uani 1 1 d . . . . .
H2 H 0.298029 0.346249 0.630475 0.158 Uiso 1 1 calc R U . . .
C3 C 0.3327(3) 0.4532(5) 0.6972(3) 0.1232(18) Uani 1 1 d D . . . .
C4 C 0.3841(4) 0.5045(5) 0.7106(4) 0.140(2) Uani 1 1 d . . . . .
H4 H 0.387360 0.553508 0.748477 0.168 Uiso 1 1 calc R U . B 1
C5 C 0.4333(3) 0.4868(5) 0.6696(4) 0.1322(19) Uani 1 1 d . . . . .
H5 H 0.467727 0.525094 0.680388 0.159 Uiso 1 1 calc R U . . .
C6A C 0.2762(4) 0.4667(6) 0.7369(4) 0.116(2) Uani 0.819(11) 1 d D U P C 1
H6A H 0.242501 0.429458 0.720423 0.139 Uiso 0.819(11) 1 calc R U P C 1
C6B C 0.3081(14) 0.512(3) 0.7564(16) 0.118(3) Uani 0.181(11) 1 d D U P C 2
H6B H 0.331211 0.560010 0.784263 0.141 Uiso 0.181(11) 1 calc R U P C 2
C7A C 0.2740(3) 0.5299(6) 0.7941(4) 0.117(2) Uani 0.819(11) 1 d D U P C 1
H7A H 0.307776 0.566669 0.810769 0.141 Uiso 0.819(11) 1 calc R U P C 1
C7B C 0.2521(15) 0.496(3) 0.7697(19) 0.119(4) Uani 0.181(11) 1 d D U P C 2
H7B H 0.230307 0.451257 0.737783 0.143 Uiso 0.181(11) 1 calc R U P C 2
C8 C 0.2199(3) 0.5440(5) 0.8322(4) 0.1262(19) Uani 1 1 d D . . . .
C9 C 0.1639(3) 0.5036(6) 0.8098(4) 0.143(2) Uani 1 1 d . . . . .
H9 H 0.157757 0.465637 0.766229 0.171 Uiso 1 1 calc R U . . .
C10 C 0.1184(3) 0.5215(6) 0.8533(5) 0.150(2) Uani 1 1 d . . . . .
H10 H 0.080724 0.496305 0.839316 0.180 Uiso 1 1 calc R U . . .
C11 C 0.1286(4) 0.5765(7) 0.9176(5) 0.145(2) Uani 1 1 d . . . . .
H11 H 0.097747 0.587422 0.947439 0.174 Uiso 1 1 calc R U . . .
C12 C 0.1811(4) 0.6140(6) 0.9380(5) 0.156(3) Uani 1 1 d . . . . .
H12 H 0.186639 0.652052 0.981627 0.188 Uiso 1 1 calc R U . . .
C13 C 0.2274(4) 0.5983(6) 0.8966(5) 0.147(2) Uani 1 1 d . . . . .
H13 H 0.264401 0.624871 0.912295 0.177 Uiso 1 1 calc R U . . .
C14 C 0.5923(3) 0.2919(7) 0.4502(4) 0.139(2) Uani 1 1 d . . . . .
H14 H 0.560131 0.249733 0.435455 0.167 Uiso 1 1 calc R U . . .
C15 C 0.6436(3) 0.2764(7) 0.4180(4) 0.139(2) Uani 1 1 d . . . . .
H15 H 0.645483 0.225496 0.381805 0.167 Uiso 1 1 calc R U . . .
C16 C 0.6915(3) 0.3341(6) 0.4382(4) 0.1240(17) Uani 1 1 d . . . . .
C17 C 0.6872(3) 0.4060(5) 0.4909(5) 0.137(2) Uani 1 1 d . . . . .
H17 H 0.719764 0.447045 0.505888 0.164 Uiso 1 1 calc R U . . .
C18 C 0.6336(3) 0.4199(5) 0.5236(5) 0.139(2) Uani 1 1 d . . . . .
H18 H 0.631837 0.468771 0.561170 0.167 Uiso 1 1 calc R U . . .
C19 C 0.7489(3) 0.3137(6) 0.4034(4) 0.1319(19) Uani 1 1 d . . . . .
H19 H 0.748441 0.260151 0.368884 0.158 Uiso 1 1 calc R U . . .
C20 C 0.7967(3) 0.3610(5) 0.4160(4) 0.128(2) Uani 1 1 d . . . . .
H20 H 0.796296 0.414906 0.450132 0.153 Uiso 1 1 calc R U . . .
C21 C 0.8530(3) 0.3439(5) 0.3849(3) 0.1118(15) Uani 1 1 d . . . . .
C22 C 0.8627(3) 0.2749(5) 0.3293(4) 0.1305(19) Uani 1 1 d . . . . .
H22 H 0.831321 0.237462 0.306313 0.157 Uiso 1 1 calc R U . . .
C23 C 0.9192(3) 0.2611(6) 0.3074(4) 0.135(2) Uani 1 1 d . . . . .
H23 H 0.925572 0.215174 0.269278 0.163 Uiso 1 1 calc R U . . .
C24 C 0.9650(3) 0.3139(6) 0.3411(4) 0.1306(19) Uani 1 1 d . . . . .
H24 H 1.003252 0.302391 0.327896 0.157 Uiso 1 1 calc R U . . .
C25 C 0.9549(4) 0.3841(6) 0.3947(5) 0.150(3) Uani 1 1 d . . . . .
H25 H 0.986544 0.421152 0.417609 0.180 Uiso 1 1 calc R U . . .
C26 C 0.8996(4) 0.4013(6) 0.4156(5) 0.145(2) Uani 1 1 d . . . . .
C27A C 0.4478(8) 0.2229(13) 0.3184(10) 0.158(3) Uani 0.487(6) 1 d D U P A 1
C27B C 0.4105(7) 0.1930(15) 0.3348(9) 0.166(3) Uani 0.513(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.799(5) . ?
Ag1 N1 2.131(5) . ?
Ag1 N2 2.118(5) . ?
S1 O1A 1.337(14) . ?
S1 O2A 1.449(13) . ?
S1 O1B 1.525(11) . ?
S1 O2B 1.422(9) . ?
S1 O3 1.423(4) . ?
S1 C27A 1.891(19) . ?
S1 C27B 1.666(19) . ?
F1A C27A 1.324(16) . ?
F2A C27A 1.254(15) . ?
F3A C27A 1.314(16) . ?
F1B C27B 1.445(16) . ?
F2B C27B 1.392(14) . ?
F3B C27B 1.411(16) . ?
N1 C1 1.321(8) . ?
N1 C5 1.338(8) . ?
N2 C14 1.352(9) . ?
N2 C18 1.335(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.329(9) . ?
C3 C4 1.345(10) . ?
C3 C6A 1.531(9) . ?
C3 C6B 1.46(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(10) . ?
C5 H5 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.322(10) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.33(3) . ?
C7A H7A 0.9300 . ?
C7A C8 1.466(9) . ?
C7B H7B 0.9300 . ?
C7B C8 1.53(2) . ?
C8 C9 1.402(10) . ?
C8 C13 1.361(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.309(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.358(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(9) . ?
C16 C17 1.338(10) . ?
C16 C19 1.515(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.248(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.453(8) . ?
C21 C22 1.375(8) . ?
C21 C26 1.371(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.346(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(11) . ?

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 95.76(19) . . ?
N2 Ag1 O3 91.9(2) . . ?
N2 Ag1 N1 171.9(2) . . ?
O1A S1 O2A 117.5(9) . . ?
O1A S1 O3 128.1(7) . . ?
O1A S1 C27A 97.9(9) . . ?
O2A S1 C27A 94.9(8) . . ?
O1B S1 C27B 107.4(9) . . ?
O2B S1 O1B 109.3(8) . . ?
O2B S1 O3 114.2(5) . . ?
O2B S1 C27B 113.5(7) . . ?
O3 S1 O2A 107.4(6) . . ?
O3 S1 O1B 107.3(6) . . ?
O3 S1 C27A 102.9(6) . . ?
O3 S1 C27B 104.7(6) . . ?
S1 O3 Ag1 109.5(3) . . ?
C1 N1 Ag1 122.5(4) . . ?
C1 N1 C5 114.7(6) . . ?
C5 N1 Ag1 122.7(5) . . ?
C14 N2 Ag1 122.7(5) . . ?
C18 N2 Ag1 121.8(5) . . ?
C18 N2 C14 115.4(6) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.3(7) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 114.5(6) . . ?
C2 C3 C6A 118.2(7) . . ?
C2 C3 C6B 156.1(15) . . ?
C4 C3 C6A 127.3(6) . . ?
C4 C3 C6B 89.4(14) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(6) . . ?
C5 C4 H4 118.7 . . ?
N1 C5 C4 121.3(7) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C6A H6A 119.1 . . ?
C7A C6A C3 121.7(7) . . ?
C7A C6A H6A 119.1 . . ?
C3 C6B H6B 120.6 . . ?
C7B C6B C3 119(2) . . ?
C7B C6B H6B 120.6 . . ?
C6A C7A H7A 118.9 . . ?
C6A C7A C8 122.1(8) . . ?
C8 C7A H7A 118.9 . . ?
C6B C7B H7B 116.8 . . ?
C6B C7B C8 126(3) . . ?
C8 C7B H7B 116.8 . . ?
C9 C8 C7A 126.2(7) . . ?
C9 C8 C7B 96.4(15) . . ?
C13 C8 C7A 114.7(7) . . ?
C13 C8 C7B 144.2(16) . . ?
C13 C8 C9 119.1(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(8) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(9) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
N2 C14 H14 118.1 . . ?
N2 C14 C15 123.8(7) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C19 119.7(7) . . ?
C17 C16 C15 118.1(7) . . ?
C17 C16 C19 122.2(7) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 121.9(7) . . ?
N2 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C16 C19 H19 116.4 . . ?
C20 C19 C16 127.1(7) . . ?
C20 C19 H19 116.4 . . ?
C19 C20 H20 115.3 . . ?
C19 C20 C21 129.3(7) . . ?
C21 C20 H20 115.3 . . ?
C22 C21 C20 125.5(7) . . ?
C26 C21 C20 115.8(6) . . ?
C26 C21 C22 118.7(6) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(7) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.0(7) . . ?
F1A C27A S1 115.3(14) . . ?
F2A C27A S1 116.0(14) . . ?
F2A C27A F1A 91.7(14) . . ?
F2A C27A F3A 104.6(16) . . ?
F3A C27A S1 107.0(11) . . ?
F3A C27A F1A 121.3(19) . . ?
F1B C27B S1 106.7(12) . . ?
F2B C27B S1 108.2(12) . . ?
F2B C27B F1B 121.7(15) . . ?
F2B C27B F3B 102.7(13) . . ?
F3B C27B S1 100.6(11) . . ?
F3B C27B F1B 114.9(16) . . ?

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(5) . . . . ?
Ag1 N1 C5 C4 -179.3(5) . . . . ?
Ag1 N2 C14 C15 -179.0(5) . . . . ?
Ag1 N2 C18 C17 179.4(5) . . . . ?
O1A S1 O3 Ag1 10.9(10) . . . . ?
O1A S1 C27A F1A -165.6(16) . . . . ?
O1A S1 C27A F2A -60.1(16) . . . . ?
O1A S1 C27A F3A 56.2(14) . . . . ?
O2A S1 O3 Ag1 -138.7(7) . . . . ?
O2A S1 C27A F1A -46.9(16) . . . . ?
O2A S1 C27A F2A 58.6(15) . . . . ?
O2A S1 C27A F3A 174.8(12) . . . . ?
O1B S1 O3 Ag1 40.6(7) . . . . ?
O1B S1 C27B F1B 64.0(13) . . . . ?
O1B S1 C27B F2B -68.5(13) . . . . ?
O1B S1 C27B F3B -175.7(10) . . . . ?
O2B S1 O3 Ag1 -80.7(7) . . . . ?
O2B S1 C27B F1B -175.1(11) . . . . ?
O2B S1 C27B F2B 52.4(14) . . . . ?
O2B S1 C27B F3B -54.9(12) . . . . ?
O3 S1 C27A F1A 62.3(15) . . . . ?
O3 S1 C27A F2A 167.7(13) . . . . ?
O3 S1 C27A F3A -76.0(12) . . . . ?
O3 S1 C27B F1B -49.9(13) . . . . ?
O3 S1 C27B F2B 177.6(10) . . . . ?
O3 S1 C27B F3B 70.3(10) . . . . ?
N1 C1 C2 C3 0.1(11) . . . . ?
N2 C14 C15 C16 1.0(11) . . . . ?
C1 N1 C5 C4 1.2(9) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C1 C2 C3 C6A 179.5(6) . . . . ?
C1 C2 C3 C6B 179(4) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C2 C3 C6A C7A 176.6(7) . . . . ?
C2 C3 C6B C7B -1(6) . . . . ?
C3 C4 C5 N1 -1.1(11) . . . . ?
C3 C6A C7A C8 179.5(6) . . . . ?
C3 C6B C7B C8 175(3) . . . . ?
C4 C3 C6A C7A -3.9(11) . . . . ?
C4 C3 C6B C7B 178(3) . . . . ?
C5 N1 C1 C2 -0.7(10) . . . . ?
C6A C3 C4 C5 -179.0(6) . . . . ?
C6A C7A C8 C9 -7.3(11) . . . . ?
C6A C7A C8 C13 170.1(7) . . . . ?
C6B C3 C4 C5 -179.2(15) . . . . ?
C6B C7B C8 C9 175(4) . . . . ?
C6B C7B C8 C13 -12(6) . . . . ?
C7A C8 C9 C10 177.9(7) . . . . ?
C7A C8 C13 C12 -178.1(7) . . . . ?
C7B C8 C9 C10 176.2(17) . . . . ?
C7B C8 C13 C12 -173(3) . . . . ?
C8 C9 C10 C11 -0.8(11) . . . . ?
C9 C8 C13 C12 -0.6(11) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
C11 C12 C13 C8 0.8(12) . . . . ?
C13 C8 C9 C10 0.6(10) . . . . ?
C14 N2 C18 C17 3.2(10) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C14 C15 C16 C19 178.2(6) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
C15 C16 C19 C20 179.5(7) . . . . ?
C16 C17 C18 N2 -1.9(11) . . . . ?
C16 C19 C20 C21 179.2(6) . . . . ?
C17 C16 C19 C20 -2.9(11) . . . . ?
C18 N2 C14 C15 -2.8(10) . . . . ?
C19 C16 C17 C18 -177.7(6) . . . . ?
C19 C20 C21 C22 5.8(11) . . . . ?
C19 C20 C21 C26 -173.2(8) . . . . ?
C20 C21 C22 C23 -176.1(6) . . . . ?
C20 C21 C26 C25 174.2(7) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 C21 C26 C25 -4.8(12) . . . . ?
C22 C23 C24 C25 -2.8(11) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
C24 C25 C26 C21 3.1(13) . . . . ?
C26 C21 C22 C23 2.8(10) . . . . ?
C27A S1 O3 Ag1 121.9(6) . . . . ?
C27B S1 O3 Ag1 154.6(6) . . . . ?

_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.546

# END of CIF

