# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_am2
_database_code_depnum_ccdc_archive 'CCDC 2246560'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Ag N4 O4, B F4'
_chemical_formula_sum            'C18 H12 Ag B F4 N4 O4'
_chemical_formula_weight         543.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   9.8173(4)
_cell_length_b                   12.9566(6)
_cell_length_c                   14.7156(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.124(2)
_cell_angle_gamma                90
_cell_volume                     1836.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    31846
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      29.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16
_diffrn_reflns_number            14574
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         29.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2566
_reflns_number_gt                2316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2022)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+2.7313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2566
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.66309(2) 0.750000 0.03667(9) Uani 1 2 d S T P . .
O1 O 0.15977(15) 0.63652(12) 0.23143(10) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.34147(16) 0.53770(11) 0.25895(9) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.50452(18) 0.65070(11) 0.60521(10) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.25397(16) 0.59264(12) 0.28440(10) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.6249(2) 0.65492(14) 0.57797(14) 0.0294(4) Uani 1 1 d . . . . .
H1 H 0.706486 0.667280 0.623045 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6374(2) 0.64194(15) 0.48541(14) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.726287 0.644778 0.468985 0.034 Uiso 1 1 calc R U . . .
C3 C 0.52179(19) 0.62519(13) 0.41877(12) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.529302 0.617435 0.355731 0.027 Uiso 1 1 calc R U . . .
C4 C 0.39106(18) 0.61958(12) 0.44498(11) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.26066(18) 0.60565(13) 0.38425(11) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.13688(19) 0.60256(14) 0.41368(13) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.052269 0.594115 0.370474 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1366(2) 0.61203(15) 0.50879(14) 0.0296(4) Uani 1 1 d . . . . .
H7 H 0.051470 0.608060 0.530229 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2580(2) 0.62693(14) 0.57062(13) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.256321 0.633780 0.634668 0.033 Uiso 1 1 calc R U . . .
C9 C 0.38573(19) 0.63227(13) 0.54055(11) 0.0214(3) Uani 1 1 d . . . . .
F1 F 0.38918(13) 0.78191(11) 0.26228(10) 0.0414(3) Uani 1 1 d . . . . .
B1 B 0.500000 0.8424(2) 0.250000 0.0277(6) Uani 1 2 d S T P . .
F2 F 0.5422(2) 0.90089(19) 0.32802(17) 0.0994(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 2.1458(16) . yes
Ag1 N1 2.1458(16) 2_656 ?
O1 N2 1.228(2) . yes
O2 N2 1.228(2) . yes
N1 C1 1.320(3) . yes
N1 C9 1.376(2) . yes
N2 C5 1.468(2) . yes
C1 C2 1.401(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 C9 1.427(2) . ?
C5 C6 1.367(3) . ?
C6 C7 1.405(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(3) . ?
C8 H8 0.9500 . ?
F1 B1 1.381(2) . yes
B1 F2 1.371(2) 2_655 ?
B1 F2 1.371(2) . yes

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 171.42(8) . 2_656 ?
C1 N1 C9 119.08(16) . . ?
C1 N1 Ag1 119.32(12) . . ?
C9 N1 Ag1 121.49(13) . . ?
O1 N2 O2 124.06(16) . . ?
O1 N2 C5 117.71(16) . . ?
O2 N2 C5 118.22(14) . . ?
N1 C1 C2 122.81(17) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.01(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.03(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 126.13(15) . . ?
C3 C4 C9 118.14(15) . . ?
C5 C4 C9 115.70(16) . . ?
C6 C5 C4 123.44(16) . . ?
C6 C5 N2 116.29(15) . . ?
C4 C5 N2 120.26(15) . . ?
C5 C6 C7 119.05(17) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.42(17) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.82(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N1 C9 C8 118.55(16) . . ?
N1 C9 C4 120.93(16) . . ?
C8 C9 C4 120.52(16) . . ?
F2 B1 F2 112.9(3) 2_655 . ?
F2 B1 F1 107.73(11) 2_655 . ?
F2 B1 F1 108.83(11) . . ?
F2 B1 F1 108.83(11) 2_655 2_655 ?
F2 B1 F1 107.73(11) . 2_655 ?
F1 B1 F1 110.8(2) . 2_655 ?

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
C9 N1 C1 C2 0.4(3) . . . . ?
Ag1 N1 C1 C2 176.50(14) . . . . ?
N1 C1 C2 C3 0.7(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 178.04(17) . . . . ?
C2 C3 C4 C9 0.3(2) . . . . ?
C3 C4 C5 C6 -178.86(17) . . . . ?
C9 C4 C5 C6 -1.1(2) . . . . ?
C3 C4 C5 N2 1.8(3) . . . . ?
C9 C4 C5 N2 179.55(14) . . . . ?
O1 N2 C5 C6 41.1(2) . . . . ?
O2 N2 C5 C6 -137.96(17) . . . . ?
O1 N2 C5 C4 -139.44(17) . . . . ?
O2 N2 C5 C4 41.5(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
N2 C5 C6 C7 178.47(16) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C1 N1 C9 C8 179.38(16) . . . . ?
Ag1 N1 C9 C8 3.3(2) . . . . ?
C1 N1 C9 C4 -1.1(2) . . . . ?
Ag1 N1 C9 C4 -177.15(12) . . . . ?
C7 C8 C9 N1 177.93(17) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C3 C4 C9 N1 0.8(2) . . . . ?
C5 C4 C9 N1 -177.21(15) . . . . ?
C3 C4 C9 C8 -179.72(16) . . . . ?
C5 C4 C9 C8 2.3(2) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_am3
_database_code_depnum_ccdc_archive 'CCDC 2246561'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Ag N2 O, B F4'
_chemical_formula_sum            'C10 H8 Ag B F4 N2 O'
_chemical_formula_weight         366.86

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   10.0480(2)
_cell_length_b                   16.8535(2)
_cell_length_c                   14.5843(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.505(2)
_cell_angle_gamma                90
_cell_volume                     2442.60(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17711
_cell_measurement_theta_min      5.1320
_cell_measurement_theta_max      79.3450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    13.686
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_reflns_number            45689
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.167
_diffrn_reflns_theta_max         77.338
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2596
_reflns_number_gt                2304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'CrystaMaker X (CrystalMaker Software ltd., 2022)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+10.7626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2596
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69188(4) 0.41805(2) 0.74903(2) 0.04475(19) Uani 1 1 d . . . . .
O1 O 0.4805(4) 0.4387(3) 0.6416(3) 0.0534(9) Uani 1 1 d . . . . .
H1A H 0.494335 0.485858 0.628303 0.080 Uiso 1 1 d R U . . .
H1B H 0.460075 0.411958 0.592463 0.080 Uiso 1 1 d R U . . .
N1 N 0.6705(5) 0.2934(3) 0.7084(3) 0.0472(10) Uani 1 1 d . . . . .
N2 N 0.6693(4) 0.0111(2) 0.6886(3) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.6475(5) 0.2294(3) 0.6866(3) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.6108(5) 0.1485(3) 0.6652(3) 0.0394(10) Uani 1 1 d . . . . .
C3 C 0.4876(5) 0.1305(3) 0.6158(3) 0.0405(10) Uani 1 1 d . . . . .
H3 H 0.428261 0.171445 0.590419 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4506(5) 0.0500(3) 0.6034(3) 0.0389(10) Uani 1 1 d . . . . .
C5 C 0.3249(5) 0.0261(3) 0.5553(3) 0.0452(11) Uani 1 1 d . . . . .
H5 H 0.262528 0.064968 0.528485 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2923(5) -0.0518(4) 0.5471(4) 0.0492(12) Uani 1 1 d . . . . .
H6 H 0.206451 -0.067058 0.515753 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3844(5) -0.1106(3) 0.5847(3) 0.0471(12) Uani 1 1 d . . . . .
H7 H 0.360670 -0.165022 0.577911 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5081(6) -0.0895(3) 0.6310(3) 0.0428(11) Uani 1 1 d . . . . .
H8 H 0.569984 -0.129329 0.655865 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5435(5) -0.0091(3) 0.6417(3) 0.0366(9) Uani 1 1 d . . . . .
C10 C 0.7011(5) 0.0866(3) 0.6993(3) 0.0387(10) Uani 1 1 d . . . . .
H10 H 0.787604 0.100254 0.730926 0.046 Uiso 1 1 calc R U . . .
F1 F 0.5267(5) 0.5869(2) 0.5848(5) 0.1010(19) Uani 1 1 d . . . . .
F2 F 0.3997(5) 0.6937(3) 0.5903(4) 0.1006(16) Uani 1 1 d . . . . .
F3 F 0.5412(6) 0.6855(3) 0.4874(3) 0.1021(16) Uani 1 1 d . . . . .
F4 F 0.6273(6) 0.7018(4) 0.6323(3) 0.1121(19) Uani 1 1 d . . . . .
B1 B 0.5243(7) 0.6697(4) 0.5784(5) 0.0535(15) 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 2.185(4) . yes
Ag1 N2 2.204(4) 4_656 ?
Ag1 O1 2.470(4) . yes
Ag1 O1 2.546(4) 2_656 ?
O1 H1A 0.8339 . ?
O1 H1B 0.8467 . ?
N1 C1 1.138(7) . yes
N2 C10 1.315(6) . yes
N2 C9 1.389(6) . yes
C1 C2 1.434(7) . ?
C2 C3 1.371(7) . ?
C2 C10 1.424(7) . ?
C3 C4 1.411(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(7) . ?
C4 C9 1.422(7) . ?
C5 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
F1 B1 1.397(8) . ?
F2 B1 1.352(8) . ?
F3 B1 1.388(8) . ?
F4 B1 1.320(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 N2 145.81(16) . 4_656 ?
N1 Ag1 O1 85.58(16) . . ?
N2 Ag1 O1 126.40(15) 4_656 . ?
N1 Ag1 O1 104.65(16) . 2_656 ?
N2 Ag1 O1 95.26(13) 4_656 2_656 ?
O1 Ag1 O1 77.11(14) . 2_656 ?
Ag1 O1 Ag1 100.62(13) . 2_656 ?
Ag1 O1 H1A 97.2 . . ?
Ag1 O1 H1A 115.4 2_656 . ?
Ag1 O1 H1B 122.7 . . ?
Ag1 O1 H1B 110.8 2_656 . ?
H1A O1 H1B 109.8 . . ?
C1 N1 Ag1 174.0(4) . . ?
C10 N2 C9 118.9(4) . . ?
C10 N2 Ag1 120.8(3) . 4_646 ?
C9 N2 Ag1 120.2(3) . 4_646 ?
N1 C1 C2 174.9(5) . . ?
C3 C2 C10 120.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
C10 C2 C1 119.4(5) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 C9 118.8(5) . . ?
C3 C4 C9 118.6(4) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N2 C9 C8 119.3(5) . . ?
N2 C9 C4 121.2(4) . . ?
C8 C9 C4 119.5(5) . . ?
N2 C10 C2 122.5(5) . . ?
N2 C10 H10 118.8 . . ?
C2 C10 H10 118.8 . . ?
F4 B1 F2 117.4(6) . . ?
F4 B1 F3 107.1(6) . . ?
F2 B1 F3 108.2(6) . . ?
F4 B1 F1 111.4(6) . . ?
F2 B1 F1 107.3(6) . . ?
F3 B1 F1 104.6(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
C10 C2 C3 C4 2.8(6) . . . . ?
C1 C2 C3 C4 -174.4(4) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C2 C3 C4 C9 -0.8(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C9 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C10 N2 C9 C8 -179.2(4) . . . . ?
Ag1 N2 C9 C8 -2.7(5) 4_646 . . . ?
C10 N2 C9 C4 1.5(6) . . . . ?
Ag1 N2 C9 C4 178.0(3) 4_646 . . . ?
C7 C8 C9 N2 -179.9(4) . . . . ?
C7 C8 C9 C4 -0.6(7) . . . . ?
C5 C4 C9 N2 179.1(4) . . . . ?
C3 C4 C9 N2 -1.4(6) . . . . ?
C5 C4 C9 C8 -0.1(6) . . . . ?
C3 C4 C9 C8 179.3(4) . . . . ?
C9 N2 C10 C2 0.6(7) . . . . ?
Ag1 N2 C10 C2 -175.9(3) 4_646 . . . ?
C3 C2 C10 N2 -2.8(7) . . . . ?
C1 C2 C10 N2 174.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A F1 0.83 1.86 2.693(6) 173.4 . yes
O1 H1B F3 0.85 2.01 2.802(7) 154.9 5_666 yes

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.138



