# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Ag-MOF1
_database_code_depnum_ccdc_archive 'CCDC 2311795'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 Ag0.667 N4 O0.167, 0.333(N O3)'
_chemical_formula_sum            'C19 H14 Ag0.67 N4.33 O1.17'
_chemical_formula_weight         393.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   17.2542(3)
_cell_length_b                   17.2542(3)
_cell_length_c                   17.2542(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5136.7(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      46.65
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8425.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.567
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                1148
_reflns_number_total             1885
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4-N3 = O3-N3 = O2-N3
 1.25 with sigma of 0.01
 O3-O4 \\sim O4-O2 \\sim O3-O2
 with sigma of 0.02
3. Restrained planarity
 O2, O3, O4, N3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim O4 \\sim N3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O2(0.16667) O3(0.16667) O4(0.16667) N3(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.58666(5) 0.58666(5) 0.41334(5) 0.0639(5) Uani 1 3 d S T P . .
O1 O 0.500000 0.500000 0.500000 0.110(14) Uani 1 12 d S T P . .
N1 N 0.5193(5) 0.6911(5) 0.3632(5) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.4832(4) 0.7722(4) 0.2723(4) 0.0478(16) Uani 1 1 d . . . . .
C1 C 0.4526(5) 0.7220(7) 0.3843(6) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.427659 0.711789 0.432365 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4240(6) 0.7701(7) 0.3289(5) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.375504 0.796199 0.328260 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5387(7) 0.7200(6) 0.2973(6) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.584641 0.707255 0.269744 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4858(6) 0.8180(5) 0.2021(5) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.4343(6) 0.8800(5) 0.1924(6) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.395262 0.889505 0.230070 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4400(6) 0.9266(5) 0.1290(5) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.405537 0.969241 0.123550 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4950(6) 0.9131(5) 0.0723(5) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.5438(5) 0.8509(5) 0.0825(5) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.581506 0.840258 0.043766 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5402(6) 0.8034(5) 0.1466(5) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.575004 0.761096 0.152136 0.056 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.9598(7) 0.000000 0.052(3) Uani 1 2 d S T P . .
O2 O 0.286(3) 0.776(3) 0.205(3) 0.039(12) Uani 0.1667 1 d D U P A -1
O3 O 0.199(2) 0.802(2) 0.290(3) 0.030(8) Uani 0.1667 1 d D U P A -1
O4 O 0.202(3) 0.690(2) 0.236(3) 0.042(11) Uani 0.1667 1 d D U P A -1
N3 N 0.2285(18) 0.757(2) 0.242(2) 0.026(7) Uani 0.1667 1 d D 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 O1 2.5898(14) . ?
Ag1 N1 2.314(9) 8_656 ?
Ag1 N1 2.314(9) 11_566 ?
Ag1 N1 2.314(9) . ?
N1 C1 1.319(12) . ?
N1 C3 1.285(13) . ?
N2 C2 1.413(10) . ?
N2 C3 1.384(12) . ?
N2 C4 1.448(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(13) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.401(13) . ?
C4 C9 1.363(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(13) . ?
C7 C8 1.376(12) . ?
C7 C10 1.488(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(12) . ?
C9 H9 0.9500 . ?
C10 C10 1.39(3) 2_675 ?
O2 N3 1.239(14) . ?
O3 N3 1.244(14) . ?
O4 N3 1.246(14) . ?

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 O1 112.1(2) 11_566 . ?
N1 Ag1 O1 112.1(2) 8_656 . ?
N1 Ag1 O1 112.1(2) . . ?
N1 Ag1 N1 106.8(2) 11_566 8_656 ?
N1 Ag1 N1 106.8(2) 11_566 . ?
N1 Ag1 N1 106.8(2) 8_656 . ?
Ag1 O1 Ag1 109.5 . 3_656 ?
Ag1 O1 Ag1 109.5 2_665 3_656 ?
Ag1 O1 Ag1 109.471(1) 2_665 4_566 ?
Ag1 O1 Ag1 109.5 4_566 3_656 ?
Ag1 O1 Ag1 109.5 . 4_566 ?
Ag1 O1 Ag1 109.471(1) . 2_665 ?
C1 N1 Ag1 130.5(7) . . ?
C3 N1 Ag1 120.1(7) . . ?
C3 N1 C1 108.5(9) . . ?
C2 N2 C4 127.9(7) . . ?
C3 N2 C2 105.6(8) . . ?
C3 N2 C4 126.5(8) . . ?
N1 C1 H1 124.2 . . ?
N1 C1 C2 111.6(9) . . ?
C2 C1 H1 124.2 . . ?
N2 C2 H2 128.1 . . ?
C1 C2 N2 103.8(8) . . ?
C1 C2 H2 128.1 . . ?
N1 C3 N2 110.3(9) . . ?
N1 C3 H3 124.9 . . ?
N2 C3 H3 124.9 . . ?
C5 C4 N2 119.8(8) . . ?
C9 C4 N2 120.5(9) . . ?
C9 C4 C5 119.7(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(9) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(9) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C10 122.8(8) . . ?
C8 C7 C6 117.5(9) . . ?
C8 C7 C10 119.5(8) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.5(9) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C8 119.0(9) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C7 C10 C7 114.5(10) . 3_655 ?
C10 C10 C7 122.7(5) 2_675 3_655 ?
C10 C10 C7 122.7(5) 2_675 . ?
O2 N3 O3 120.7(17) . . ?
O2 N3 O4 120.1(17) . . ?
O3 N3 O4 119.0(17) . . ?

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 -164.9(8) . . . . ?
Ag1 N1 C3 N2 169.5(6) . . . . ?
N1 C1 C2 N2 -5.0(13) . . . . ?
N2 C4 C5 C6 175.4(9) . . . . ?
N2 C4 C9 C8 -176.4(7) . . . . ?
C1 N1 C3 N2 -0.3(13) . . . . ?
C2 N2 C3 N1 -2.8(12) . . . . ?
C2 N2 C4 C5 14.6(14) . . . . ?
C2 N2 C4 C9 -168.1(9) . . . . ?
C3 N1 C1 C2 3.5(14) . . . . ?
C3 N2 C2 C1 4.6(12) . . . . ?
C3 N2 C4 C5 -166.4(9) . . . . ?
C3 N2 C4 C9 10.9(14) . . . . ?
C4 N2 C2 C1 -176.3(9) . . . . ?
C4 N2 C3 N1 178.0(9) . . . . ?
C4 C5 C6 C7 1.5(16) . . . . ?
C5 C4 C9 C8 0.9(14) . . . . ?
C5 C6 C7 C8 -0.1(14) . . . . ?
C5 C6 C7 C10 176.2(9) . . . . ?
C6 C7 C8 C9 -0.9(13) . . . . ?
C6 C7 C10 C7 -130.8(10) . . . 3_655 ?
C6 C7 C10 C10 49.2(10) . . . 2_675 ?
C7 C8 C9 C4 0.5(14) . . . . ?
C8 C7 C10 C7 45.4(6) . . . 3_655 ?
C8 C7 C10 C10 -134.6(6) . . . 2_675 ?
C9 C4 C5 C6 -1.9(15) . . . . ?
C10 C7 C8 C9 -177.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ag-MOF2
_database_code_depnum_ccdc_archive 'CCDC 2311796'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 Ag N4, C F3 O3 S'
_chemical_formula_sum            'C20 H14 Ag F3 N4 O3 S'
_chemical_formula_weight         555.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.9254(4)
_cell_length_b                   14.9602(5)
_cell_length_c                   11.7909(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.6310(10)
_cell_angle_gamma                90
_cell_volume                     2135.13(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.812
_cell_measurement_theta_min      4.087
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.6010.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9034
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         4.087
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1755
_reflns_number_total             2024
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+10.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C6A)=
 Sof(H6A)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C5A(H5A), C9A(H9A), C8A(H8A), C6A(H6A),
 C6(H6), C8(H8), C9(H9)
3.b Fitted hexagon refined as free rotating group:
 C5A(C4A,C9A,C8A,C7,C6A)
;
_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 0.750000 0.750000 0.500000 0.0607(3) Uani 1 2 d S . P . .
N1 N 0.5770(4) 0.7715(4) 0.3994(5) 0.0570(12) Uani 1 1 d . . . . .
C1 C 0.5001(4) 0.7097(4) 0.3435(6) 0.0641(17) Uani 1 1 d . . . . .
H1 H 0.514870 0.647407 0.347342 0.077 Uiso 1 1 calc R U . . .
N2 N 0.3994(4) 0.7452(3) 0.2811(5) 0.0563(13) Uani 1 1 d . . . . .
C2 C 0.5216(4) 0.8508(4) 0.3696(5) 0.0522(13) Uani 1 1 d . . . . .
H2 H 0.555006 0.908013 0.396112 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4130(4) 0.8357(4) 0.2973(5) 0.0532(13) Uani 1 1 d . . . . .
H3 H 0.356187 0.879514 0.263542 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2987(9) 0.6991(10) 0.1933(11) 0.029(3) Uani 0.490(7) 1 d . . P A 1
C5 C 0.2079(8) 0.7283(7) 0.2048(9) 0.040(2) Uani 0.490(7) 1 d . . P A 1
H5 H 0.213121 0.778849 0.256331 0.048 Uiso 0.490(7) 1 calc R U P A 1
C5A C 0.2231(7) 0.7208(5) 0.1033(6) 0.069(4) Uani 0.510(7) 1 d G . P A 2
H5A H 0.239505 0.772296 0.068827 0.083 Uiso 0.510(7) 1 calc R U P A 2
C4A C 0.2950(5) 0.6939(5) 0.2306(6) 0.040(4) Uani 0.510(7) 1 d G . P A 2
C9A C 0.2710(4) 0.6186(5) 0.2811(4) 0.041(2) Uani 0.510(7) 1 d G . P A 2
H9A H 0.320195 0.600128 0.368087 0.049 Uiso 0.510(7) 1 calc R U P A 2
C8A C 0.1751(4) 0.5702(3) 0.2043(4) 0.040(2) Uani 0.510(7) 1 d G . P A 2
H8A H 0.158660 0.518744 0.238785 0.048 Uiso 0.510(7) 1 calc R U P A 2
C7 C 0.1031(3) 0.5972(3) 0.0770(4) 0.0452(12) Uani 1 1 d G . . . .
C6A C 0.1271(5) 0.6725(4) 0.0265(4) 0.070(4) Uani 0.510(7) 1 d G . P A 2
H6A H 0.077967 0.690910 -0.060478 0.084 Uiso 0.510(7) 1 calc R U P A 2
C6 C 0.1112(7) 0.6806(7) 0.1384(8) 0.040(2) Uani 0.490(7) 1 d . . P A 1
H6 H 0.046133 0.704942 0.133373 0.048 Uiso 0.490(7) 1 calc R U P A 1
C8 C 0.1958(6) 0.5830(6) 0.0524(8) 0.033(2) Uani 0.490(7) 1 d . . P A 1
H8 H 0.188738 0.539680 -0.010209 0.039 Uiso 0.490(7) 1 calc R U P A 1
C9 C 0.2935(7) 0.6313(6) 0.1183(9) 0.037(2) Uani 0.490(7) 1 d . . P A 1
H9 H 0.355746 0.615871 0.109728 0.045 Uiso 0.490(7) 1 calc R U P A 1
C10 C 0.000000 0.5450(5) 0.000000 0.0379(14) Uani 1 2 d S T P A .
S1 S 0.68006(17) 0.500000 0.36391(18) 0.0527(5) Uani 1 2 d S T P . .
F1 F 0.6775(6) 0.500000 0.1422(6) 0.110(2) Uani 1 2 d S T P . .
O1 O 0.7363(5) 0.5812(4) 0.3966(6) 0.1037(19) Uani 1 1 d . . . . .
F2 F 0.5463(5) 0.4303(5) 0.1386(5) 0.138(2) Uani 1 1 d . . . . .
O2 O 0.5880(6) 0.500000 0.3897(7) 0.083(2) Uani 1 2 d S T P . .
C11 C 0.6110(7) 0.500000 0.1882(9) 0.071(2) Uani 1 2 d S T P . .


_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 2.119(5) . ?
Ag1 N1 2.119(5) 7_666 ?
N1 C1 1.318(7) . ?
N1 C2 1.363(8) . ?
C1 H1 0.9500 . ?
C1 N2 1.331(8) . ?
N2 C3 1.368(7) . ?
N2 C4 1.441(12) . ?
N2 C4A 1.483(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(16) . ?
C4 C9 1.323(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(14) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C4A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C7 1.3900 . ?
C7 C6A 1.3900 . ?
C7 C6 1.420(11) . ?
C7 C8 1.472(9) . ?
C7 C10 1.485(5) . ?
C6A H6A 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(12) . ?
C9 H9 0.9500 . ?
C10 C10 1.347(14) 5_565 ?
S1 O1 1.392(5) . ?
S1 O1 1.392(5) 6_565 ?
S1 O2 1.456(7) . ?
S1 C11 1.802(9) . ?
F1 C11 1.283(11) . ?
F2 C11 1.312(7) . ?

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 N1 180.0 . 7_666 ?
C1 N1 Ag1 126.2(4) . . ?
C1 N1 C2 105.4(5) . . ?
C2 N1 Ag1 128.2(4) . . ?
N1 C1 H1 124.2 . . ?
N1 C1 N2 111.7(6) . . ?
N2 C1 H1 124.2 . . ?
C1 N2 C3 106.4(5) . . ?
C1 N2 C4 126.2(7) . . ?
C1 N2 C4A 124.8(6) . . ?
C3 N2 C4 126.3(7) . . ?
C3 N2 C4A 127.6(6) . . ?
N1 C2 H2 125.2 . . ?
C3 C2 N1 109.5(5) . . ?
C3 C2 H2 125.2 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.9(5) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N2 112.5(10) . . ?
C9 C4 N2 124.0(10) . . ?
C9 C4 C5 123.2(10) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.3(9) . . ?
C6 C5 H5 121.4 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C4A N2 108.9(5) . . ?
C9A C4A N2 130.0(5) . . ?
C9A C4A C5A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C4A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C9A C8A C7 120.0 . . ?
C7 C8A H8A 120.0 . . ?
C8A C7 C6A 120.0 . . ?
C8A C7 C10 118.1(3) . . ?
C6A C7 C10 121.9(3) . . ?
C6 C7 C8 111.8(6) . . ?
C6 C7 C10 125.6(5) . . ?
C8 C7 C10 118.8(4) . . ?
C5A C6A H6A 120.0 . . ?
C7 C6A C5A 120.0 . . ?
C7 C6A H6A 120.0 . . ?
C5 C6 C7 123.6(8) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(7) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 119.2(8) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C7 C10 C7 116.6(7) 2 . ?
C10 C10 C7 121.7(3) 5_565 . ?
C10 C10 C7 121.7(5) 5_565 2 ?
O1 S1 O1 121.4(6) . 6_565 ?
O1 S1 O2 112.0(3) 6_565 . ?
O1 S1 O2 112.0(3) . . ?
O1 S1 C11 103.1(3) . . ?
O1 S1 C11 103.1(3) 6_565 . ?
O2 S1 C11 102.4(4) . . ?
F1 C11 S1 113.6(7) . . ?
F1 C11 F2 107.0(6) . . ?
F1 C11 F2 107.0(6) . 6_565 ?
F2 C11 S1 111.8(5) . . ?
F2 C11 S1 111.8(5) 6_565 . ?
F2 C11 F2 105.3(9) . 6_565 ?

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 N2 -175.9(4) . . . . ?
Ag1 N1 C2 C3 175.5(4) . . . . ?
N1 C1 N2 C3 0.6(8) . . . . ?
N1 C1 N2 C4 169.6(8) . . . . ?
N1 C1 N2 C4A -167.6(6) . . . . ?
N1 C2 C3 N2 0.1(7) . . . . ?
C1 N1 C2 C3 0.3(7) . . . . ?
C1 N2 C3 C2 -0.4(7) . . . . ?
C1 N2 C4 C5 143.2(10) . . . . ?
C1 N2 C4 C9 -31.1(17) . . . . ?
C1 N2 C4A C5A -132.8(6) . . . . ?
C1 N2 C4A C9A 34.8(11) . . . . ?
N2 C4 C5 C6 -171.5(9) . . . . ?
N2 C4 C9 C8 170.2(10) . . . . ?
N2 C4A C9A C8A -166.5(8) . . . . ?
C2 N1 C1 N2 -0.6(8) . . . . ?
C3 N2 C4 C5 -50.0(14) . . . . ?
C3 N2 C4 C9 135.8(11) . . . . ?
C3 N2 C4A C5A 61.5(7) . . . . ?
C3 N2 C4A C9A -130.9(7) . . . . ?
C4 N2 C3 C2 -169.4(8) . . . . ?
C4 C5 C6 C7 10.2(15) . . . . ?
C5 C4 C9 C8 -3.4(18) . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
C4A N2 C3 C2 167.4(6) . . . . ?
C4A C5A C6A C7 0.0 . . . . ?
C4A C9A C8A C7 0.0 . . . . ?
C9A C8A C7 C6A 0.0 . . . . ?
C9A C8A C7 C10 -178.2(5) . . . . ?
C8A C7 C6A C5A 0.0 . . . . ?
C8A C7 C10 C7 135.7(7) . . . 2 ?
C8A C7 C10 C10 -44.3(4) . . . 5_565 ?
C7 C8 C9 C4 -8.3(15) . . . . ?
C6A C5A C4A N2 169.1(7) . . . . ?
C6A C5A C4A C9A 0.0 . . . . ?
C6A C7 C10 C7 -42.5(6) . . . 2 ?
C6A C7 C10 C10 137.5(4) . . . 5_565 ?
C6 C7 C8 C9 18.9(11) . . . . ?
C6 C7 C10 C7 34.0(6) . . . 2 ?
C6 C7 C10 C10 -146.0(5) . . . 5_565 ?
C8 C7 C6 C5 -19.9(11) . . . . ?
C8 C7 C10 C7 -122.1(7) . . . 2 ?
C8 C7 C10 C10 57.9(6) . . . 5_565 ?
C9 C4 C5 C6 2.9(19) . . . . ?
C10 C7 C6A C5A 178.1(5) . . . . ?
C10 C7 C6 C5 -177.5(7) . . . . ?
C10 C7 C8 C9 178.2(7) . . . . ?
O1 S1 C11 F1 -63.6(3) 6_565 . . . ?
O1 S1 C11 F1 63.6(3) . . . . ?
O1 S1 C11 F2 -175.3(6) . . . . ?
O1 S1 C11 F2 175.3(6) 6_565 . . 6_565 ?
O1 S1 C11 F2 -57.6(7) . . . 6_565 ?
O1 S1 C11 F2 57.6(7) 6_565 . . . ?
O2 S1 C11 F1 180.000(1) . . . . ?
O2 S1 C11 F2 58.9(6) . . . 6_565 ?
O2 S1 C11 F2 -58.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#====END
