# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1_AMT1205
_database_code_depnum_ccdc_archive 'CCDC 2226904'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H3 Ag F9 N'
_chemical_formula_sum            'C5 H3 Ag F9 N'
_chemical_formula_weight         355.95

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'
N N 0.0061 0.0033 '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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.92736(15)
_cell_length_b                   6.85921(13)
_cell_length_c                   17.8681(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.6448(19)
_cell_angle_gamma                90
_cell_volume                     951.59(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10677
_cell_measurement_theta_min      3.0340
_cell_measurement_theta_max      28.2110

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            17583
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2191
_reflns_number_gt                2132
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0241P)²+0.8031P] 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         2191
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_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
Ag Ag 0.35496(2) 0.97717(2) 0.87432(2) 0.01413(6) Uani 1 1 d . . . . .
F1 F 0.1704(2) 0.8588(2) 0.99778(9) 0.0527(4) Uani 1 1 d . . . . .
F2 F 0.43415(17) 0.7750(2) 1.01679(7) 0.0372(3) Uani 1 1 d . . . . .
F3 F 0.24655(18) 0.61785(18) 0.93696(7) 0.0344(3) Uani 1 1 d . . . . .
F4 F -0.00483(16) 0.99463(18) 0.85987(9) 0.0343(3) Uani 1 1 d . . . . .
F5 F 0.12578(16) 1.22740(19) 0.92887(8) 0.0335(3) Uani 1 1 d . . . . .
F6 F 0.08532(16) 1.2412(2) 0.80675(8) 0.0381(3) Uani 1 1 d . . . . .
F7 F 0.59626(15) 1.14434(19) 0.79119(7) 0.0292(3) Uani 1 1 d . . . . .
F8 F 0.33895(16) 1.16515(18) 0.72454(6) 0.0287(3) Uani 1 1 d . . . . .
F9 F 0.42412(15) 1.36173(16) 0.81857(7) 0.0268(2) Uani 1 1 d . . . . .
N N 0.5739(2) 0.8042(2) 0.87882(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.2917(3) 0.7984(3) 0.96081(11) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.1255(2) 1.1216(3) 0.86652(11) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.4299(2) 1.1743(3) 0.79685(10) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.6819(2) 0.6952(3) 0.88071(10) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.8199(3) 0.5555(3) 0.88349(14) 0.0276(4) Uani 1 1 d . . . . .
H5A H 0.8885 0.5489 0.9356 0.041 Uiso 1 1 calc R U . . .
H5B H 0.8936 0.5962 0.8484 0.041 Uiso 1 1 calc R U . . .
H5C H 0.7711 0.4268 0.8683 0.041 Uiso 1 1 calc R U . . .


_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
Ag C2 2.0510(18) . ?
Ag N 2.0905(16) . ?
Ag C3 2.1046(18) . ?
Ag C1 2.1108(19) . ?
F1 C1 1.338(2) . ?
F2 C1 1.358(2) . ?
F3 C1 1.335(2) . ?
F4 C2 1.338(2) . ?
F5 C2 1.329(2) . ?
F6 C2 1.333(2) . ?
F7 C3 1.358(2) . ?
F8 C3 1.348(2) . ?
F9 C3 1.347(2) . ?
N C4 1.132(2) . ?
C4 C5 1.448(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
C2 Ag N 174.12(7) . . ?
C2 Ag C3 90.53(7) . . ?
N Ag C3 92.71(7) . . ?
C2 Ag C1 89.54(8) . . ?
N Ag C1 87.72(7) . . ?
C3 Ag C1 174.27(7) . . ?
C4 N Ag 173.22(16) . . ?
F3 C1 F1 105.74(17) . . ?
F3 C1 F2 104.77(16) . . ?
F1 C1 F2 104.28(16) . . ?
F3 C1 Ag 113.16(12) . . ?
F1 C1 Ag 118.85(14) . . ?
F2 C1 Ag 108.84(12) . . ?
F5 C2 F6 107.17(16) . . ?
F5 C2 F4 107.47(16) . . ?
F6 C2 F4 105.89(16) . . ?
F5 C2 Ag 110.82(13) . . ?
F6 C2 Ag 114.64(13) . . ?
F4 C2 Ag 110.49(12) . . ?
F9 C3 F8 106.13(14) . . ?
F9 C3 F7 104.84(15) . . ?
F8 C3 F7 105.15(14) . . ?
F9 C3 Ag 113.15(12) . . ?
F8 C3 Ag 115.66(12) . . ?
F7 C3 Ag 111.04(11) . . ?
N C4 C5 179.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_3_AMT1228
_database_code_depnum_ccdc_archive 'CCDC 2226908'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Ag F9 N2'
_chemical_formula_sum            'C10 H10 Ag F9 N2'
_chemical_formula_weight         437.07

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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.00405(14)
_cell_length_b                   22.1354(6)
_cell_length_c                   12.4017(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.858(3)
_cell_angle_gamma                90
_cell_volume                     1370.59(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5047
_cell_measurement_theta_min      3.2080
_cell_measurement_theta_max      27.9600

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            11462
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.215
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2955
_reflns_number_gt                2400
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0178P)²+2.5367P] 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         2955
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Ag Ag 0.17359(5) 0.35672(2) 0.37820(2) 0.01530(8) Uani 1 1 d . . . . .
F1 F 0.4795(6) 0.44215(13) 0.2462(2) 0.0593(8) Uani 1 1 d . . . . .
F2 F 0.3208(4) 0.48286(9) 0.3837(2) 0.0393(6) Uani 1 1 d . . . . .
F3 F 0.6607(4) 0.42487(10) 0.4022(2) 0.0376(6) Uani 1 1 d . . . . .
F4 F 0.0201(5) 0.39983(11) 0.16654(18) 0.0428(6) Uani 1 1 d . . . . .
F5 F 0.2842(4) 0.32309(12) 0.16651(18) 0.0416(6) Uani 1 1 d . . . . .
F6 F -0.1321(4) 0.31184(11) 0.18975(17) 0.0386(6) Uani 1 1 d . . . . .
F7 F -0.3186(4) 0.28500(9) 0.38369(17) 0.0244(4) Uani 1 1 d . . . . .
F8 F 0.0228(4) 0.23095(9) 0.3481(2) 0.0364(6) Uani 1 1 d . . . . .
F9 F -0.0273(5) 0.26055(10) 0.51024(19) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.2509(6) 0.37212(12) 0.5443(2) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.3765(6) 0.40635(13) 0.8754(2) 0.0233(7) Uani 1 1 d . . . . .
C1 C 0.4186(7) 0.43078(16) 0.3479(3) 0.0221(8) Uani 1 1 d . . . . .
C2 C 0.0798(7) 0.34651(17) 0.2156(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C -0.0494(7) 0.27925(16) 0.4067(3) 0.0234(8) Uani 1 1 d . . . . .
C4 C 0.1259(7) 0.41764(15) 0.5927(3) 0.0198(7) Uani 1 1 d . . . . .
H4 H 0.008020 0.442622 0.549188 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1590(7) 0.42988(15) 0.7005(3) 0.0206(8) Uani 1 1 d . . . . .
H5 H 0.062643 0.462171 0.730111 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3358(7) 0.39478(15) 0.7682(3) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.4653(7) 0.34693(15) 0.7172(3) 0.0224(8) Uani 1 1 d . . . . .
H7 H 0.585058 0.321240 0.758363 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4185(7) 0.33755(16) 0.6086(3) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.508383 0.305046 0.576523 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5451(8) 0.36688(16) 0.9447(3) 0.0273(9) Uani 1 1 d . . . . .
H9A H 0.719383 0.362037 0.914115 0.041 Uiso 1 1 calc R U . . .
H9B H 0.458850 0.327313 0.949578 0.041 Uiso 1 1 calc R U . . .
H9C H 0.570523 0.384694 1.016960 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2269(8) 0.45418(17) 0.9248(3) 0.0288(9) Uani 1 1 d . . . . .
H10A H 0.264634 0.492864 0.890522 0.043 Uiso 1 1 calc R U . . .
H10B H 0.280635 0.456372 1.002167 0.043 Uiso 1 1 calc R U . . .
H10C H 0.034759 0.445511 0.915007 0.043 Uiso 1 1 calc R U . . .


_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
Ag C2 2.052(4) . ?
Ag C3 2.089(4) . ?
Ag C1 2.096(3) . ?
Ag N1 2.098(3) . ?
F1 C1 1.341(4) . ?
F2 C1 1.340(4) . ?
F3 C1 1.352(4) . ?
F4 C2 1.352(4) . ?
F5 C2 1.330(4) . ?
F6 C2 1.331(4) . ?
F7 C3 1.364(4) . ?
F8 C3 1.356(4) . ?
F9 C3 1.347(4) . ?
N1 C4 1.348(4) . ?
N1 C8 1.355(4) . ?
N2 C6 1.355(4) . ?
N2 C9 1.455(4) . ?
N2 C10 1.456(4) . ?
C4 C5 1.363(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(5) . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
C2 Ag C3 89.22(15) . . ?
C2 Ag C1 90.43(14) . . ?
C3 Ag C1 176.25(14) . . ?
C2 Ag N1 176.07(13) . . ?
C3 Ag N1 91.87(13) . . ?
C1 Ag N1 88.73(12) . . ?
C4 N1 C8 116.6(3) . . ?
C4 N1 Ag 119.9(2) . . ?
C8 N1 Ag 123.5(2) . . ?
C6 N2 C9 120.6(3) . . ?
C6 N2 C10 120.2(3) . . ?
C9 N2 C10 118.8(3) . . ?
F2 C1 F1 105.2(3) . . ?
F2 C1 F3 104.6(3) . . ?
F1 C1 F3 103.6(3) . . ?
F2 C1 Ag 112.5(2) . . ?
F1 C1 Ag 119.2(2) . . ?
F3 C1 Ag 110.5(2) . . ?
F5 C2 F6 106.8(3) . . ?
F5 C2 F4 106.7(3) . . ?
F6 C2 F4 104.3(3) . . ?
F5 C2 Ag 111.1(2) . . ?
F6 C2 Ag 115.2(2) . . ?
F4 C2 Ag 112.0(2) . . ?
F9 C3 F8 105.2(3) . . ?
F9 C3 F7 104.1(3) . . ?
F8 C3 F7 104.8(3) . . ?
F9 C3 Ag 113.8(2) . . ?
F8 C3 Ag 113.1(2) . . ?
F7 C3 Ag 114.8(2) . . ?
N1 C4 C5 123.8(3) . . ?
N1 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 121.8(3) . . ?
N2 C6 C7 122.5(3) . . ?
C5 C6 C7 115.7(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C7 123.5(3) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.100


####################################################################### 
# 
# 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_2-NCMe_LD585_a
_database_code_depnum_ccdc_archive 'CCDC 2226906'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Ag F9 N2'
_chemical_formula_weight         435.05

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1828(7)
_cell_length_b                   9.0235(7)
_cell_length_c                   10.0923(8)
_cell_angle_alpha                92.634(3)
_cell_angle_beta                 92.974(3)
_cell_angle_gamma                106.819(3)
_cell_volume                     710.90(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5876
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.514
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            25335
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.962
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3528
_reflns_number_gt                2993
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0280P)²+0.4824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3528
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.68109(3) 0.67288(3) 0.18938(2) 0.02385(7) Uani 1 1 d . . . . .
F1 F 0.3982(3) 0.4516(3) 0.2996(2) 0.0600(6) Uani 1 1 d . . . . .
F2 F 0.3238(3) 0.6451(3) 0.2359(3) 0.0624(7) Uani 1 1 d . . . . .
F3 F 0.3412(3) 0.4695(3) 0.0928(2) 0.0544(6) Uani 1 1 d . . . . .
F4 F 0.6075(4) 0.9565(3) 0.1547(2) 0.0697(8) Uani 1 1 d . . . . .
F5 F 0.4629(3) 0.7788(3) 0.0103(3) 0.0788(9) Uani 1 1 d . . . . .
F6 F 0.7217(3) 0.8891(3) -0.0126(2) 0.0596(6) Uani 1 1 d . . . . .
F7 F 0.9730(3) 0.9566(2) 0.1864(3) 0.0586(6) Uani 1 1 d . . . . .
F8 F 1.0132(3) 0.7620(3) 0.0780(3) 0.0666(7) Uani 1 1 d . . . . .
F9 F 1.0327(3) 0.7776(3) 0.2897(2) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.7648(3) 0.4912(3) 0.2711(2) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.6841(5) 0.8081(4) 0.4435(3) 0.0614(10) Uani 1 1 d . . . . .
C1 C 0.4208(4) 0.5526(4) 0.2037(3) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.6120(5) 0.8345(4) 0.0793(3) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.9386(4) 0.8014(4) 0.1832(3) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.8367(4) 0.4086(4) 0.1917(3) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.844347 0.429839 0.100487 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9001(5) 0.2937(4) 0.2386(4) 0.0414(8) Uani 1 1 d . . . . .
H5 H 0.950704 0.236711 0.180303 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8897(5) 0.2620(4) 0.3703(4) 0.0417(8) Uani 1 1 d . . . . .
H6 H 0.931835 0.182636 0.404281 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8167(4) 0.3480(4) 0.4520(3) 0.0395(8) Uani 1 1 d . . . . .
H7 H 0.809102 0.329289 0.543661 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7547(4) 0.4611(4) 0.4000(3) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.703671 0.519396 0.456700 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6566(5) 0.8557(4) 0.5407(3) 0.0400(8) Uani 1 1 d . . . . .
C10 C 0.6160(5) 0.9183(5) 0.6660(4) 0.0584(11) Uani 1 1 d . . . . .
H10A H 0.626673 1.028771 0.660019 0.088 Uiso 1 1 calc R U . . .
H10B H 0.695348 0.905624 0.737708 0.088 Uiso 1 1 calc R U . . .
H10C H 0.498471 0.862679 0.684799 0.088 Uiso 1 1 calc R U . . .


_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 C2 2.059(3) . ?
Ag1 C3 2.096(3) . ?
Ag1 C1 2.108(3) . ?
Ag1 N1 2.134(2) . ?
Ag1 N2 2.784(3) . ?
F1 C1 1.343(4) . ?
F2 C1 1.348(4) . ?
F3 C1 1.343(4) . ?
F4 C2 1.320(4) . ?
F5 C2 1.323(4) . ?
F6 C2 1.335(4) . ?
F7 C3 1.345(4) . ?
F8 C3 1.336(4) . ?
F9 C3 1.350(4) . ?
N1 C4 1.339(4) . ?
N1 C8 1.343(4) . ?
N2 C9 1.113(5) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.455(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
C2 Ag1 C3 89.32(13) . . ?
C2 Ag1 C1 90.01(13) . . ?
C3 Ag1 C1 176.86(14) . . ?
C2 Ag1 N1 169.96(12) . . ?
C3 Ag1 N1 88.41(11) . . ?
C1 Ag1 N1 92.77(11) . . ?
C2 Ag1 N2 99.31(13) . . ?
C3 Ag1 N2 88.60(13) . . ?
C1 Ag1 N2 88.48(13) . . ?
N1 Ag1 N2 90.42(10) . . ?
C4 N1 C8 118.9(3) . . ?
C4 N1 Ag1 118.45(19) . . ?
C8 N1 Ag1 122.5(2) . . ?
C9 N2 Ag1 168.3(4) . . ?
F1 C1 F3 105.5(3) . . ?
F1 C1 F2 104.2(3) . . ?
F3 C1 F2 105.0(3) . . ?
F1 C1 Ag1 112.1(2) . . ?
F3 C1 Ag1 115.2(2) . . ?
F2 C1 Ag1 113.9(2) . . ?
F4 C2 F5 108.5(3) . . ?
F4 C2 F6 105.9(3) . . ?
F5 C2 F6 103.9(3) . . ?
F4 C2 Ag1 111.7(2) . . ?
F5 C2 Ag1 113.7(2) . . ?
F6 C2 Ag1 112.6(2) . . ?
F8 C3 F7 106.0(3) . . ?
F8 C3 F9 104.9(3) . . ?
F7 C3 F9 103.7(3) . . ?
F8 C3 Ag1 113.7(2) . . ?
F7 C3 Ag1 116.7(2) . . ?
F9 C3 Ag1 110.8(2) . . ?
N1 C4 C5 121.8(3) . . ?
N1 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C7 121.6(3) . . ?
N1 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
N2 C9 C10 178.4(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C8 N1 C4 C5 0.2(5) . . . . ?
Ag1 N1 C4 C5 177.3(3) . . . . ?
N1 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C4 N1 C8 C7 0.1(5) . . . . ?
Ag1 N1 C8 C7 -177.0(2) . . . . ?
C6 C7 C8 N1 -0.5(5) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.102


####################################################################### 
# 
# 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 
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data_5-Me2CO_AMT1215
_database_code_depnum_ccdc_archive 'CCDC 2226910'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H15 Ag As F9, C3 H6 O'
_chemical_formula_sum            'C24 H21 Ag As F9 O'
_chemical_formula_weight         679.20

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.95873(16)
_cell_length_b                   9.33507(10)
_cell_length_c                   18.31459(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.3241(10)
_cell_angle_gamma                90
_cell_volume                     2556.78(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25254
_cell_measurement_theta_min      3.1430
_cell_measurement_theta_max      28.4440

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    2.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            47400
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5899
_reflns_number_gt                5458
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0229P)²+1.7131P] 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         5899
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Ag Ag 0.45064(2) 0.14601(2) 0.18299(2) 0.01233(4) Uani 1 1 d . . . . .
As As 0.46627(2) 0.10765(2) 0.31854(2) 0.01168(5) Uani 1 1 d . . . . .
F1 F 0.64140(7) 0.15152(12) 0.14346(6) 0.0274(2) Uani 1 1 d . . . . .
F2 F 0.57574(7) -0.04855(12) 0.11755(6) 0.0290(3) Uani 1 1 d . . . . .
F3 F 0.61850(7) -0.00268(12) 0.22769(5) 0.0238(2) Uani 1 1 d . . . . .
F4 F 0.39438(8) 0.29640(13) 0.05154(6) 0.0308(3) Uani 1 1 d . . . . .
F5 F 0.39662(8) 0.06718(13) 0.03737(6) 0.0296(3) Uani 1 1 d . . . . .
F6 F 0.51816(7) 0.18871(15) 0.03623(6) 0.0335(3) Uani 1 1 d . . . . .
F7 F 0.27124(7) 0.11863(13) 0.23860(6) 0.0318(3) Uani 1 1 d . . . . .
F8 F 0.30173(8) 0.33746(13) 0.21227(7) 0.0350(3) Uani 1 1 d . . . . .
F9 F 0.26475(7) 0.18863(15) 0.12790(6) 0.0332(3) Uani 1 1 d . . . . .
C1 C 0.57935(11) 0.05893(19) 0.16728(9) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.43985(12) 0.1765(2) 0.06945(9) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.31454(11) 0.2022(2) 0.19015(9) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.48917(11) -0.09242(18) 0.33778(9) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.43209(11) -0.19261(19) 0.30478(10) 0.0184(3) Uani 1 1 d . . . . .
H5 H 0.3834 -0.1619 0.2745 0.022 Uiso 1 1 calc R U . . .
C6 C 0.44708(12) -0.33780(19) 0.31657(11) 0.0228(4) Uani 1 1 d . . . . .
H6 H 0.4084 -0.4067 0.2944 0.027 Uiso 1 1 calc R U . . .
C7 C 0.51806(13) -0.38213(19) 0.36037(11) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.5280 -0.4815 0.3684 0.030 Uiso 1 1 calc R U . . .
C8 C 0.57480(13) -0.2827(2) 0.39260(10) 0.0249(4) Uani 1 1 d . . . . .
H8 H 0.6237 -0.3140 0.4225 0.030 Uiso 1 1 calc R U . . .
C9 C 0.56081(12) -0.13732(19) 0.38162(10) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.5999 -0.0691 0.4039 0.025 Uiso 1 1 calc R U . . .
C10 C 0.36802(11) 0.15338(18) 0.38121(9) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.32809(12) 0.0491(2) 0.42388(10) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.3476 -0.0476 0.4217 0.025 Uiso 1 1 calc R U . . .
C12 C 0.25946(13) 0.0879(2) 0.46971(11) 0.0299(4) Uani 1 1 d . . . . .
H12 H 0.2323 0.0174 0.4993 0.036 Uiso 1 1 calc R U . . .
C13 C 0.23043(13) 0.2283(2) 0.47246(11) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.1833 0.2540 0.5038 0.038 Uiso 1 1 calc R U . . .
C14 C 0.26990(13) 0.3314(2) 0.42961(11) 0.0286(4) Uani 1 1 d . . . . .
H14 H 0.2497 0.4278 0.4315 0.034 Uiso 1 1 calc R U . . .
C15 C 0.33883(12) 0.2945(2) 0.38393(10) 0.0213(4) Uani 1 1 d . . . . .
H15 H 0.3660 0.3655 0.3546 0.026 Uiso 1 1 calc R U . . .
C16 C 0.56356(11) 0.21127(17) 0.36560(9) 0.0143(3) Uani 1 1 d . . . . .
C17 C 0.56416(12) 0.22844(19) 0.44116(9) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.5172 0.1895 0.4690 0.024 Uiso 1 1 calc R U . . .
C18 C 0.63360(13) 0.3025(2) 0.47574(10) 0.0252(4) Uani 1 1 d . . . . .
H18 H 0.6343 0.3142 0.5273 0.030 Uiso 1 1 calc R U . . .
C19 C 0.70196(13) 0.3595(2) 0.43489(11) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.7498 0.4093 0.4586 0.030 Uiso 1 1 calc R U . . .
C20 C 0.70054(12) 0.3440(2) 0.35987(11) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.7471 0.3843 0.3321 0.029 Uiso 1 1 calc R U . . .
C21 C 0.63139(11) 0.26991(19) 0.32477(10) 0.0188(4) Uani 1 1 d . . . . .
H21 H 0.6306 0.2595 0.2732 0.023 Uiso 1 1 calc R U . . .
O O 0.51827(10) 0.40820(15) 0.19289(8) 0.0340(3) Uani 1 1 d . . . . .
C22 C 0.53367(15) 0.5208(2) 0.16327(11) 0.0329(5) Uani 1 1 d . . . . .
C23 C 0.6251(2) 0.5862(4) 0.1664(2) 0.0714(9) Uani 1 1 d . . . . .
H23A H 0.6695 0.5116 0.1774 0.107 Uiso 1 1 calc R U . . .
H23B H 0.6277 0.6595 0.2047 0.107 Uiso 1 1 calc R U . . .
H23C H 0.6379 0.6301 0.1192 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4620(2) 0.6045(3) 0.12429(14) 0.0514(7) Uani 1 1 d . . . . .
H24A H 0.4034 0.5648 0.1360 0.077 Uiso 1 1 calc R U . . .
H24B H 0.4707 0.5987 0.0715 0.077 Uiso 1 1 calc R U . . .
H24C H 0.4651 0.7049 0.1398 0.077 Uiso 1 1 calc R U . . .


_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
Ag C2 2.1014(17) . ?
Ag C3 2.1095(17) . ?
Ag C1 2.1156(17) . ?
Ag As 2.51365(19) . ?
As C4 1.9298(16) . ?
As C10 1.9334(16) . ?
As C16 1.9335(16) . ?
F1 C1 1.348(2) . ?
F2 C1 1.355(2) . ?
F3 C1 1.3667(19) . ?
F4 C2 1.346(2) . ?
F5 C2 1.337(2) . ?
F6 C2 1.337(2) . ?
F7 C3 1.358(2) . ?
F8 C3 1.341(2) . ?
F9 C3 1.3532(19) . ?
C4 C9 1.389(2) . ?
C4 C5 1.395(2) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.389(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.387(2) . ?
C16 C17 1.393(2) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O C22 1.207(2) . ?
C22 C24 1.494(3) . ?
C22 C23 1.497(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C2 Ag C3 88.60(7) . . ?
C2 Ag C1 88.10(7) . . ?
C3 Ag C1 170.64(7) . . ?
C2 Ag As 178.98(5) . . ?
C3 Ag As 92.40(5) . . ?
C1 Ag As 90.88(5) . . ?
C4 As C10 103.85(7) . . ?
C4 As C16 105.91(7) . . ?
C10 As C16 101.51(7) . . ?
C4 As Ag 109.28(5) . . ?
C10 As Ag 120.02(5) . . ?
C16 As Ag 114.89(5) . . ?
F1 C1 F2 105.92(13) . . ?
F1 C1 F3 104.26(13) . . ?
F2 C1 F3 104.01(14) . . ?
F1 C1 Ag 115.67(12) . . ?
F2 C1 Ag 110.70(11) . . ?
F3 C1 Ag 115.21(11) . . ?
F5 C2 F6 106.55(15) . . ?
F5 C2 F4 106.92(14) . . ?
F6 C2 F4 105.16(14) . . ?
F5 C2 Ag 110.89(11) . . ?
F6 C2 Ag 114.43(11) . . ?
F4 C2 Ag 112.37(12) . . ?
F8 C3 F9 105.26(14) . . ?
F8 C3 F7 105.66(14) . . ?
F9 C3 F7 103.60(14) . . ?
F8 C3 Ag 113.45(12) . . ?
F9 C3 Ag 115.95(11) . . ?
F7 C3 Ag 111.92(11) . . ?
C9 C4 C5 120.30(16) . . ?
C9 C4 As 121.94(13) . . ?
C5 C4 As 117.75(13) . . ?
C6 C5 C4 119.46(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.14(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.26(17) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.44(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.40(17) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
C15 C10 C11 120.26(16) . . ?
C15 C10 As 118.32(13) . . ?
C11 C10 As 121.40(13) . . ?
C12 C11 C10 119.35(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.41(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.06(17) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.18(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.74(18) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C21 C16 C17 120.14(15) . . ?
C21 C16 As 120.64(12) . . ?
C17 C16 As 119.21(12) . . ?
C18 C17 C16 119.87(16) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.88(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.11(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.43(17) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.55(16) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O C22 C24 121.9(2) . . ?
O C22 C23 121.4(2) . . ?
C24 C22 C23 116.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
C9 C4 C5 C6 0.5(3) . . . . ?
As C4 C5 C6 179.19(13) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
As C4 C9 C8 -178.99(14) . . . . ?
C15 C10 C11 C12 -0.7(3) . . . . ?
As C10 C11 C12 178.09(14) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C10 0.1(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
As C10 C15 C14 -178.51(14) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
As C16 C17 C18 179.97(14) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
As C16 C21 C20 179.94(13) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4




#===END

####################################################################### 
# 
# 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_4_AMT1207
_database_code_depnum_ccdc_archive 'CCDC 2226909'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21.25 H15.50 Ag Cl0.50 F9 P'
_chemical_formula_weight         598.40

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.57973(19)
_cell_length_b                   9.58956(15)
_cell_length_c                   39.5558(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.1699(14)
_cell_angle_gamma                90
_cell_volume                     4385.73(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13913
_cell_measurement_theta_min      3.0980
_cell_measurement_theta_max      28.3310

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             2356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            43926
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.789
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9756
_reflns_number_gt                8589
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0236P)²+3.2101P] 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         9756
_refine_ls_number_parameters     622
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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 0.04805(2) 0.91430(2) 0.22960(2) 0.01264(5) Uani 1 1 d . . . . .
P1 P -0.11645(5) 0.98772(5) 0.19364(2) 0.01339(11) Uani 1 1 d . . . . .
F1 F -0.07063(11) 1.15104(13) 0.26165(3) 0.0244(3) Uani 1 1 d . . . . .
F2 F 0.10097(11) 1.11496(13) 0.28251(3) 0.0244(3) Uani 1 1 d . . . . .
F3 F -0.03832(11) 0.98075(14) 0.29663(3) 0.0248(3) Uani 1 1 d . . . . .
F4 F 0.20186(10) 0.69677(13) 0.25690(3) 0.0219(3) Uani 1 1 d . . . . .
F5 F 0.17754(11) 0.85337(14) 0.29421(3) 0.0261(3) Uani 1 1 d . . . . .
F6 F 0.28916(10) 0.89515(13) 0.25364(3) 0.0252(3) Uani 1 1 d . . . . .
F7 F 0.10364(11) 0.88513(13) 0.16003(3) 0.0218(3) Uani 1 1 d . . . . .
F8 F 0.21952(11) 0.76076(14) 0.19157(3) 0.0261(3) Uani 1 1 d . . . . .
F9 F 0.04706(11) 0.68691(13) 0.17950(3) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.00572(18) 1.0473(2) 0.26995(5) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.18794(18) 0.8362(2) 0.26057(5) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.10869(18) 0.8023(2) 0.18822(5) 0.0174(4) Uani 1 1 d . . . . .
C4 C -0.16772(18) 0.8610(2) 0.16201(5) 0.0158(4) Uani 1 1 d . . . . .
C5 C -0.13955(19) 0.8709(2) 0.12824(5) 0.0198(5) Uani 1 1 d . . . . .
H5 H -0.092340 0.945235 0.121159 0.024 Uiso 1 1 calc R U . . .
C6 C -0.1809(2) 0.7716(2) 0.10505(6) 0.0240(5) Uani 1 1 d . . . . .
H6 H -0.163184 0.779309 0.081961 0.029 Uiso 1 1 calc R U . . .
C7 C -0.2479(2) 0.6612(2) 0.11544(6) 0.0238(5) Uani 1 1 d . . . . .
H7 H -0.276686 0.594200 0.099401 0.029 Uiso 1 1 calc R U . . .
C8 C -0.27283(19) 0.6486(2) 0.14904(6) 0.0216(5) Uani 1 1 d . . . . .
H8 H -0.316832 0.571387 0.156159 0.026 Uiso 1 1 calc R U . . .
C9 C -0.23391(18) 0.7480(2) 0.17243(6) 0.0185(5) Uani 1 1 d . . . . .
H9 H -0.252057 0.739618 0.195472 0.022 Uiso 1 1 calc R U . . .
C10 C -0.24377(17) 1.0194(2) 0.21747(5) 0.0157(4) Uani 1 1 d . . . . .
C11 C -0.26008(19) 0.9370(2) 0.24588(6) 0.0201(5) Uani 1 1 d . . . . .
H11 H -0.203090 0.870303 0.252982 0.024 Uiso 1 1 calc R U . . .
C12 C -0.3589(2) 0.9516(2) 0.26382(6) 0.0242(5) Uani 1 1 d . . . . .
H12 H -0.369035 0.896534 0.283390 0.029 Uiso 1 1 calc R U . . .
C13 C -0.4431(2) 1.0474(2) 0.25300(6) 0.0250(5) Uani 1 1 d . . . . .
H13 H -0.511972 1.056069 0.264817 0.030 Uiso 1 1 calc R U . . .
C14 C -0.42665(19) 1.1301(2) 0.22501(6) 0.0236(5) Uani 1 1 d . . . . .
H14 H -0.484013 1.196250 0.217880 0.028 Uiso 1 1 calc R U . . .
C15 C -0.32716(18) 1.1173(2) 0.20725(6) 0.0191(5) Uani 1 1 d . . . . .
H15 H -0.316057 1.175185 0.188208 0.023 Uiso 1 1 calc R U . . .
C16 C -0.07885(18) 1.1466(2) 0.17196(5) 0.0150(4) Uani 1 1 d . . . . .
C17 C -0.15067(18) 1.2026(2) 0.14578(5) 0.0176(4) Uani 1 1 d . . . . .
H17 H -0.218744 1.154197 0.138092 0.021 Uiso 1 1 calc R U . . .
C18 C -0.12285(19) 1.3285(2) 0.13101(6) 0.0203(5) Uani 1 1 d . . . . .
H18 H -0.172249 1.366616 0.113392 0.024 Uiso 1 1 calc R U . . .
C19 C -0.02272(19) 1.3989(2) 0.14196(6) 0.0205(5) Uani 1 1 d . . . . .
H19 H -0.004401 1.485669 0.131996 0.025 Uiso 1 1 calc R U . . .
C20 C 0.05059(19) 1.3430(2) 0.16739(5) 0.0191(5) Uani 1 1 d . . . . .
H20 H 0.119824 1.390283 0.174481 0.023 Uiso 1 1 calc R U . . .
C21 C 0.02242(18) 1.2178(2) 0.18239(5) 0.0162(4) Uani 1 1 d . . . . .
H21 H 0.072334 1.180030 0.199925 0.019 Uiso 1 1 calc R U . . .
Ag2 Ag 0.03614(2) 0.74365(2) 0.46854(2) 0.01723(5) Uani 1 1 d . . . . .
P2 P 0.17022(5) 0.70960(6) 0.42414(2) 0.01619(12) Uani 1 1 d . . . . .
F10 F 0.14809(13) 0.80728(17) 0.53478(4) 0.0389(4) Uani 1 1 d . . . . .
F11 F 0.27451(12) 0.75587(16) 0.49964(4) 0.0333(3) Uani 1 1 d . . . . .
F12 F 0.17241(14) 0.59289(16) 0.52062(4) 0.0404(4) Uani 1 1 d . . . . .
F13 F -0.19403(12) 0.74428(17) 0.49697(4) 0.0393(4) Uani 1 1 d . . . . .
F14 F -0.08026(15) 0.90286(16) 0.51823(4) 0.0466(4) Uani 1 1 d . . . . .
F15 F -0.06048(13) 0.68729(17) 0.53358(4) 0.0395(4) Uani 1 1 d . . . . .
F16 F -0.18058(11) 0.67738(15) 0.42953(4) 0.0328(3) Uani 1 1 d . . . . .
F17 F -0.16339(12) 0.89699(15) 0.44119(4) 0.0332(3) Uani 1 1 d . . . . .
F18 F -0.07344(11) 0.80944(15) 0.40034(3) 0.0292(3) Uani 1 1 d . . . . .
C22 C 0.1654(2) 0.7236(3) 0.50818(6) 0.0263(5) Uani 1 1 d . . . . .
C23 C -0.0830(2) 0.7713(3) 0.50649(6) 0.0286(6) Uani 1 1 d . . . . .
C24 C -0.10251(19) 0.7831(2) 0.43263(6) 0.0229(5) Uani 1 1 d . . . . .
C25 C 0.19743(19) 0.8828(2) 0.40815(5) 0.0188(5) Uani 1 1 d . . . . .
C26 C 0.2592(2) 0.9745(3) 0.42981(6) 0.0294(6) Uani 1 1 d . . . . .
H26 H 0.289073 0.943323 0.451342 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2768(3) 1.1112(3) 0.41985(7) 0.0358(6) Uani 1 1 d . . . . .
H27 H 0.319751 1.172812 0.434531 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2327(2) 1.1583(3) 0.38897(6) 0.0288(6) Uani 1 1 d . . . . .
H28 H 0.245013 1.252174 0.382357 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1705(2) 1.0684(3) 0.36758(6) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.139980 1.100815 0.346218 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1521(2) 0.9313(2) 0.37706(6) 0.0233(5) Uani 1 1 d . . . . .
H30 H 0.108548 0.870528 0.362304 0.028 Uiso 1 1 calc R U . . .
C31 C 0.11419(19) 0.5983(2) 0.39012(6) 0.0187(5) Uani 1 1 d . . . . .
C32 C 0.0243(2) 0.5061(2) 0.39571(6) 0.0237(5) Uani 1 1 d . . . . .
H32 H -0.010838 0.505743 0.416856 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0138(2) 0.4148(3) 0.37028(7) 0.0299(6) Uani 1 1 d . . . . .
H33 H -0.074615 0.351247 0.374145 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0360(2) 0.4156(2) 0.33949(7) 0.0308(6) Uani 1 1 d . . . . .
H34 H 0.008349 0.354169 0.322036 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1265(2) 0.5061(3) 0.33388(6) 0.0281(6) Uani 1 1 d . . . . .
H35 H 0.160934 0.506079 0.312632 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1667(2) 0.5964(2) 0.35921(6) 0.0232(5) Uani 1 1 d . . . . .
H36 H 0.229885 0.656735 0.355551 0.028 Uiso 1 1 calc R U . . .
C37 C 0.30956(18) 0.6298(2) 0.43565(5) 0.0180(5) Uani 1 1 d . . . . .
C38 C 0.41415(19) 0.6893(3) 0.42753(6) 0.0251(5) Uani 1 1 d . . . . .
H38 H 0.414903 0.775164 0.415554 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5174(2) 0.6226(3) 0.43702(6) 0.0312(6) Uani 1 1 d . . . . .
H39 H 0.588806 0.663762 0.431714 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5172(2) 0.4973(3) 0.45405(6) 0.0313(6) Uani 1 1 d . . . . .
H40 H 0.588215 0.452703 0.460563 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4127(2) 0.4361(3) 0.46172(6) 0.0296(6) Uani 1 1 d . . . . .
H41 H 0.412239 0.349317 0.473302 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3097(2) 0.5020(2) 0.45241(6) 0.0255(5) Uani 1 1 d . . . . .
H42 H 0.238428 0.459819 0.457469 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06093(11) 0.53162(14) 0.05255(3) 0.0370(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.0427(10) 0.5430(11) -0.0133(2) 0.068(4) Uani 0.3 1 d D . P A 1
C43 C -0.0480(13) 0.4518(14) 0.0132(3) 0.003(3) Uani 0.3 1 d D U P A 1
H43A H -0.125774 0.443506 0.001663 0.004 Uiso 0.3 1 calc R U P A 1
H43B H -0.017111 0.356335 0.016797 0.004 Uiso 0.3 1 calc R U P A 1
Cl2' Cl 0.0199(10) 0.4875(14) -0.0127(2) 0.076(3) Uani 0.2 1 d D . P A 2
C43' C -0.0877(11) 0.4443(17) 0.0147(3) 0.019(4) Uani 0.2 1 d D U P A 2
H43C H -0.164513 0.471207 0.004541 0.022 Uiso 0.2 1 calc R U P A 2
H43D H -0.087733 0.342434 0.018753 0.022 Uiso 0.2 1 calc R 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 C3 2.110(2) . ?
Ag1 C2 2.114(2) . ?
Ag1 C1 2.122(2) . ?
Ag1 P1 2.4181(5) . ?
P1 C16 1.813(2) . ?
P1 C10 1.819(2) . ?
P1 C4 1.820(2) . ?
F1 C1 1.359(2) . ?
F2 C1 1.350(2) . ?
F3 C1 1.357(2) . ?
F4 C2 1.355(2) . ?
F5 C2 1.353(2) . ?
F6 C2 1.343(2) . ?
F7 C3 1.367(2) . ?
F8 C3 1.343(2) . ?
F9 C3 1.351(2) . ?
C4 C5 1.395(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.391(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
Ag2 C23 2.111(2) . ?
Ag2 C22 2.116(2) . ?
Ag2 C24 2.118(2) . ?
Ag2 P2 2.4296(6) . ?
P2 C31 1.809(2) . ?
P2 C25 1.811(2) . ?
P2 C37 1.821(2) . ?
F10 C22 1.347(3) . ?
F11 C22 1.361(3) . ?
F12 C22 1.347(3) . ?
F13 C23 1.345(3) . ?
F14 C23 1.344(3) . ?
F15 C23 1.354(3) . ?
F16 C24 1.359(3) . ?
F17 C24 1.353(3) . ?
F18 C24 1.362(3) . ?
C25 C30 1.390(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C42 1.394(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Cl1 Cl2' 1.681(8) 3_565 ?
Cl1 C43' 1.727(9) . ?
Cl1 C43 1.749(8) . ?
Cl2 C43 1.757(8) . ?
Cl2 H43A 1.05(2) 3_565 ?
Cl2 H43B 1.02(2) 3_565 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl2' C43' 1.747(9) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?

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
C3 Ag1 C2 89.54(8) . . ?
C3 Ag1 C1 171.95(8) . . ?
C2 Ag1 C1 88.78(8) . . ?
C3 Ag1 P1 88.69(6) . . ?
C2 Ag1 P1 176.15(6) . . ?
C1 Ag1 P1 93.45(6) . . ?
C16 P1 C10 109.11(10) . . ?
C16 P1 C4 108.28(10) . . ?
C10 P1 C4 103.00(10) . . ?
C16 P1 Ag1 108.72(7) . . ?
C10 P1 Ag1 112.25(7) . . ?
C4 P1 Ag1 115.23(7) . . ?
F2 C1 F3 105.92(17) . . ?
F2 C1 F1 104.17(16) . . ?
F3 C1 F1 105.35(16) . . ?
F2 C1 Ag1 110.34(13) . . ?
F3 C1 Ag1 114.48(14) . . ?
F1 C1 Ag1 115.64(14) . . ?
F6 C2 F5 106.00(16) . . ?
F6 C2 F4 106.45(16) . . ?
F5 C2 F4 104.10(16) . . ?
F6 C2 Ag1 112.43(13) . . ?
F5 C2 Ag1 114.82(13) . . ?
F4 C2 Ag1 112.29(13) . . ?
F8 C3 F9 105.68(17) . . ?
F8 C3 F7 104.49(16) . . ?
F9 C3 F7 105.62(16) . . ?
F8 C3 Ag1 115.57(14) . . ?
F9 C3 Ag1 114.90(14) . . ?
F7 C3 Ag1 109.63(13) . . ?
C5 C4 C9 119.7(2) . . ?
C5 C4 P1 121.84(17) . . ?
C9 C4 P1 118.46(16) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.9(2) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C15 C10 C11 119.6(2) . . ?
C15 C10 P1 122.14(17) . . ?
C11 C10 P1 118.18(16) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C17 C16 C21 119.02(19) . . ?
C17 C16 P1 121.61(16) . . ?
C21 C16 P1 119.33(16) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 Ag2 C22 87.00(10) . . ?
C23 Ag2 C24 87.34(9) . . ?
C22 Ag2 C24 172.84(9) . . ?
C23 Ag2 P2 178.86(7) . . ?
C22 Ag2 P2 93.97(7) . . ?
C24 Ag2 P2 91.74(6) . . ?
C31 P2 C25 110.07(10) . . ?
C31 P2 C37 102.40(10) . . ?
C25 P2 C37 107.68(10) . . ?
C31 P2 Ag2 113.56(8) . . ?
C25 P2 Ag2 105.05(7) . . ?
C37 P2 Ag2 117.94(7) . . ?
F12 C22 F10 106.11(19) . . ?
F12 C22 F11 105.33(19) . . ?
F10 C22 F11 103.80(18) . . ?
F12 C22 Ag2 112.40(16) . . ?
F10 C22 Ag2 113.26(16) . . ?
F11 C22 Ag2 115.07(15) . . ?
F14 C23 F13 106.4(2) . . ?
F14 C23 F15 106.6(2) . . ?
F13 C23 F15 104.23(19) . . ?
F14 C23 Ag2 111.11(16) . . ?
F13 C23 Ag2 115.39(17) . . ?
F15 C23 Ag2 112.53(16) . . ?
F17 C24 F16 105.75(18) . . ?
F17 C24 F18 104.13(17) . . ?
F16 C24 F18 104.56(18) . . ?
F17 C24 Ag2 111.25(15) . . ?
F16 C24 Ag2 113.75(15) . . ?
F18 C24 Ag2 116.38(15) . . ?
C30 C25 C26 119.2(2) . . ?
C30 C25 P2 123.46(17) . . ?
C26 C25 P2 117.16(17) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 P2 119.78(18) . . ?
C36 C31 P2 120.25(17) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 119.5(2) . . ?
C38 C37 P2 122.70(17) . . ?
C42 C37 P2 117.79(17) . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
Cl2' Cl1 C43' 35.1(8) 3_565 . ?
C43 Cl2 H43A 111.2(11) . 3_565 ?
C43 Cl2 H43B 112.0(11) . 3_565 ?
H43A Cl2 H43B 101.2 3_565 3_565 ?
Cl1 C43 Cl2 113.4(6) . . ?
Cl1 C43 H43A 108.9 . . ?
Cl2 C43 H43A 108.9 . . ?
Cl1 C43 H43B 108.9 . . ?
Cl2 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
Cl1 Cl2' C43' 143.6(8) 3_565 . ?
Cl1 Cl2' H43A 93.2(6) 3_565 3_565 ?
Cl1 Cl2' H43B 90.8(6) 3_565 3_565 ?
C43' Cl2' H43B 106.9(10) . 3_565 ?
H43A Cl2' H43B 65.7 3_565 3_565 ?
Cl1 C43' Cl2' 108.9(6) . . ?
Cl1 C43' H43C 109.9 . . ?
Cl2' C43' H43C 109.9 . . ?
Cl1 C43' H43D 109.9 . . ?
Cl2' C43' H43D 109.9 . . ?
H43C C43' H43D 108.3 . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_2_LD443_h
_database_code_depnum_ccdc_archive 'CCDC 2226905'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5 Ag F9 N'
_chemical_formula_weight         394.00

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.4904(3)
_cell_length_b                   9.2769(4)
_cell_length_c                   17.2085(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1195.78(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.786
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            36668
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2957
_reflns_number_gt                2547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0249P)²+1.8607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1005 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.023(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2957
_refine_ls_number_parameters     256
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.182
_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 0.40846(4) 0.49186(3) 0.49959(3) 0.02705(10) Uani 1 1 d . . . . .
C1 C 0.5889(8) 0.3533(6) 0.5555(3) 0.0417(12) Uani 1 1 d D U . . .
F1 F 0.733(2) 0.319(2) 0.5150(9) 0.085(5) Uani 0.348(12) 1 d D U P A 1
F2 F 0.656(3) 0.3948(17) 0.6233(9) 0.072(4) Uani 0.348(12) 1 d D U P A 1
F3 F 0.526(2) 0.2272(14) 0.5775(13) 0.076(4) Uani 0.348(12) 1 d D U P A 1
F1' F 0.6325(15) 0.2434(8) 0.5119(6) 0.077(3) Uani 0.652(12) 1 d D U P A 2
F2' F 0.7382(12) 0.4190(8) 0.5718(8) 0.089(3) Uani 0.652(12) 1 d D U P A 2
F3' F 0.5347(15) 0.2908(15) 0.6204(6) 0.103(4) Uani 0.652(12) 1 d D U P A 2
C2 C 0.2889(8) 0.5345(6) 0.6043(3) 0.0435(12) Uani 1 1 d D U . . .
F4 F 0.4049(12) 0.5775(16) 0.6558(5) 0.089(3) Uani 0.621(10) 1 d D U P B 1
F5 F 0.2007(18) 0.4295(10) 0.6305(6) 0.090(4) Uani 0.621(10) 1 d D U P B 1
F6 F 0.1767(17) 0.6486(12) 0.6015(5) 0.088(3) Uani 0.621(10) 1 d D U P B 1
F4' F 0.329(3) 0.6577(14) 0.6332(9) 0.076(5) Uani 0.379(10) 1 d D U P B 2
F5' F 0.333(3) 0.445(2) 0.6634(8) 0.091(5) Uani 0.379(10) 1 d D U P B 2
F6' F 0.1201(15) 0.524(3) 0.6040(8) 0.081(4) Uani 0.379(10) 1 d D U P B 2
C3 C 0.2291(8) 0.6320(6) 0.4440(4) 0.0404(12) Uani 1 1 d D U . . .
F7 F 0.2259(11) 0.6171(8) 0.3645(3) 0.075(2) Uani 0.740(9) 1 d D U P C 1
F8 F 0.0535(8) 0.6016(9) 0.4584(5) 0.077(2) Uani 0.740(9) 1 d D U P C 1
F9 F 0.2476(11) 0.7687(5) 0.4556(5) 0.071(2) Uani 0.740(9) 1 d D U P C 1
F7' F 0.324(2) 0.714(2) 0.3976(12) 0.069(5) Uani 0.260(9) 1 d D U P C 2
F8' F 0.103(3) 0.5729(19) 0.4131(13) 0.063(4) Uani 0.260(9) 1 d D U P C 2
F9' F 0.160(3) 0.7343(18) 0.4939(16) 0.070(4) Uani 0.260(9) 1 d D U P C 2
N1 N 0.5369(6) 0.4501(4) 0.3926(2) 0.0309(9) Uani 1 1 d . . . . .
C4 C 0.4632(9) 0.3630(7) 0.3392(3) 0.0429(14) Uani 1 1 d . . . . .
H4 H 0.351998 0.318324 0.350380 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5432(10) 0.3367(7) 0.2691(3) 0.0488(15) Uani 1 1 d . . . . .
H5 H 0.488949 0.273597 0.232620 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7014(9) 0.4018(7) 0.2524(3) 0.0469(14) Uani 1 1 d . . . . .
H6 H 0.758853 0.384723 0.204014 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7768(8) 0.4920(8) 0.3060(4) 0.0512(15) Uani 1 1 d . . . . .
H7 H 0.885846 0.540088 0.294844 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6928(7) 0.5125(7) 0.3762(3) 0.0416(13) Uani 1 1 d . . . . .
H8 H 0.747328 0.572602 0.414078 0.050 Uiso 1 1 calc R U . . .


_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 C2 2.051(6) . ?
Ag1 C1 2.099(6) . ?
Ag1 C3 2.100(6) . ?
Ag1 N1 2.114(4) . ?
C1 F2' 1.304(9) . ?
C1 F1' 1.307(8) . ?
C1 F3 1.318(13) . ?
C1 F3' 1.322(9) . ?
C1 F1 1.327(13) . ?
C1 F2 1.328(12) . ?
C2 F5 1.260(9) . ?
C2 F6' 1.268(13) . ?
C2 F4' 1.282(12) . ?
C2 F4 1.303(9) . ?
C2 F6 1.352(9) . ?
C2 F5' 1.354(13) . ?
C3 F8' 1.217(16) . ?
C3 F9 1.292(7) . ?
C3 F7' 1.315(14) . ?
C3 F8 1.368(9) . ?
C3 F7 1.375(8) . ?
C3 F9' 1.381(18) . ?
N1 C8 1.333(7) . ?
N1 C4 1.342(7) . ?
C4 C5 1.368(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

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
C2 Ag1 C1 89.8(2) . . ?
C2 Ag1 C3 90.1(2) . . ?
C1 Ag1 C3 179.5(2) . . ?
C2 Ag1 N1 178.7(2) . . ?
C1 Ag1 N1 89.6(2) . . ?
C3 Ag1 N1 90.4(2) . . ?
F2' C1 F1' 105.9(7) . . ?
F2' C1 F3' 106.7(8) . . ?
F1' C1 F3' 102.7(8) . . ?
F3 C1 F1 103.2(12) . . ?
F3 C1 F2 98.2(11) . . ?
F1 C1 F2 102.8(12) . . ?
F2' C1 Ag1 111.4(5) . . ?
F1' C1 Ag1 112.0(5) . . ?
F3 C1 Ag1 116.3(8) . . ?
F3' C1 Ag1 117.2(6) . . ?
F1 C1 Ag1 115.7(6) . . ?
F2 C1 Ag1 118.0(6) . . ?
F6' C2 F4' 107.7(12) . . ?
F5 C2 F4 110.0(9) . . ?
F5 C2 F6 107.0(8) . . ?
F4 C2 F6 101.5(8) . . ?
F6' C2 F5' 101.4(12) . . ?
F4' C2 F5' 101.5(12) . . ?
F5 C2 Ag1 113.2(5) . . ?
F6' C2 Ag1 114.6(7) . . ?
F4' C2 Ag1 114.2(7) . . ?
F4 C2 Ag1 111.4(5) . . ?
F6 C2 Ag1 113.0(5) . . ?
F5' C2 Ag1 115.8(7) . . ?
F8' C3 F7' 114.7(15) . . ?
F9 C3 F8 106.1(6) . . ?
F9 C3 F7 104.7(6) . . ?
F8 C3 F7 98.2(7) . . ?
F8' C3 F9' 106.8(14) . . ?
F7' C3 F9' 100.5(13) . . ?
F8' C3 Ag1 114.8(9) . . ?
F9 C3 Ag1 118.0(5) . . ?
F7' C3 Ag1 106.8(7) . . ?
F8 C3 Ag1 113.9(4) . . ?
F7 C3 Ag1 113.8(4) . . ?
F9' C3 Ag1 112.5(11) . . ?
C8 N1 C4 118.5(5) . . ?
C8 N1 Ag1 120.2(4) . . ?
C4 N1 Ag1 121.3(4) . . ?
N1 C4 C5 122.0(5) . . ?
N1 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C7 121.7(5) . . ?
N1 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?

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
C8 N1 C4 C5 0.1(9) . . . . ?
Ag1 N1 C4 C5 178.9(5) . . . . ?
N1 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C5 C6 C7 C8 1.4(11) . . . . ?
C4 N1 C8 C7 1.3(9) . . . . ?
Ag1 N1 C8 C7 -177.5(5) . . . . ?
C6 C7 C8 N1 -2.1(10) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.081


####################################################################### 
# 
# 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_2-py_LD591needle_a
_database_code_depnum_ccdc_archive 'CCDC 2226907'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-22 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         ?
_chemical_formula_sum            'C13 H10 Ag F9 N2'
_chemical_formula_weight         473.10

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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.1238(16)
_cell_length_b                   12.5890(15)
_cell_length_c                   18.094(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3217.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4292
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      23.82

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.347
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62109
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.1784
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_full        24.405
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2640
_reflns_number_gt                1665
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0436P)²+6.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         2640
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.43839(3) 0.90848(4) 0.63309(3) 0.03036(18) Uani 1 1 d . . . . .
F1 F 0.3693(3) 0.7054(3) 0.6785(3) 0.0626(13) Uani 1 1 d . . . . .
F2 F 0.3376(3) 0.7363(4) 0.5649(2) 0.0611(13) Uani 1 1 d . . . . .
F3 F 0.2514(3) 0.8025(3) 0.6511(2) 0.0602(13) Uani 1 1 d . . . . .
F4 F 0.2715(3) 1.0203(3) 0.6728(2) 0.0553(12) Uani 1 1 d . . . . .
F5 F 0.2739(3) 0.9812(4) 0.5576(2) 0.0628(13) Uani 1 1 d . . . . .
F6 F 0.3549(3) 1.1112(3) 0.5976(3) 0.0690(14) Uani 1 1 d . . . . .
F7 F 0.5192(3) 1.1172(4) 0.6701(3) 0.0672(14) Uani 1 1 d . . . . .
F8 F 0.5543(3) 1.0698(3) 0.5602(2) 0.0578(12) Uani 1 1 d . . . . .
F9 F 0.6244(3) 0.9989(3) 0.6525(3) 0.0601(13) Uani 1 1 d . . . . .
N1 N 0.4437(4) 0.9127(5) 0.7787(3) 0.0454(15) Uani 1 1 d . . . . .
N2 N 0.5483(4) 0.7931(4) 0.6252(3) 0.0334(13) Uani 1 1 d . . . . .
C1 C 0.3419(4) 0.7833(6) 0.6319(4) 0.0392(17) Uani 1 1 d . . . . .
C2 C 0.3287(5) 1.0119(6) 0.6142(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.5382(5) 1.0312(6) 0.6286(4) 0.0409(18) Uani 1 1 d . . . . .
C4 C 0.5195(5) 0.9427(6) 0.8168(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.572855 0.967373 0.789860 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5258(6) 0.9406(7) 0.8921(4) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.581955 0.963363 0.916275 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4505(6) 0.9054(7) 0.9319(4) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.453441 0.902083 0.984291 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3686(6) 0.8742(6) 0.8943(5) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.313934 0.850793 0.920139 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3702(5) 0.8788(6) 0.8183(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.315293 0.856304 0.792364 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5816(5) 0.7754(6) 0.5578(4) 0.0402(18) Uani 1 1 d . . . . .
H9 H 0.554916 0.813021 0.517371 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6536(5) 0.7044(6) 0.5447(5) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.675727 0.692467 0.495820 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6927(5) 0.6513(6) 0.6028(6) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.742167 0.601389 0.595085 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6598(5) 0.6709(6) 0.6718(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.687018 0.635622 0.713089 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5871(5) 0.7417(6) 0.6820(4) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.564020 0.754246 0.730495 0.059 Uiso 1 1 calc R U . . .


_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 C2 2.052(7) . ?
Ag1 C1 2.083(7) . ?
Ag1 C3 2.093(7) . ?
Ag1 N2 2.131(5) . ?
Ag1 N1 2.636(5) . ?
F1 C1 1.351(8) . ?
F2 C1 1.350(8) . ?
F3 C1 1.347(7) . ?
F4 C2 1.338(8) . ?
F5 C2 1.340(8) . ?
F6 C2 1.338(8) . ?
F7 C3 1.345(8) . ?
F8 C3 1.349(8) . ?
F9 C3 1.354(7) . ?
N1 C4 1.328(8) . ?
N1 C8 1.331(9) . ?
N2 C9 1.326(8) . ?
N2 C13 1.332(8) . ?
C4 C5 1.366(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.374(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
C2 Ag1 C1 89.1(3) . . ?
C2 Ag1 C3 91.9(3) . . ?
C1 Ag1 C3 176.8(3) . . ?
C2 Ag1 N2 166.2(3) . . ?
C1 Ag1 N2 87.7(2) . . ?
C3 Ag1 N2 90.5(2) . . ?
C2 Ag1 N1 100.1(2) . . ?
C1 Ag1 N1 92.5(2) . . ?
C3 Ag1 N1 90.3(2) . . ?
N2 Ag1 N1 93.41(19) . . ?
C4 N1 C8 116.1(6) . . ?
C4 N1 Ag1 123.2(5) . . ?
C8 N1 Ag1 120.6(5) . . ?
C9 N2 C13 118.7(6) . . ?
C9 N2 Ag1 115.7(4) . . ?
C13 N2 Ag1 125.5(5) . . ?
F3 C1 F2 105.5(5) . . ?
F3 C1 F1 103.9(6) . . ?
F2 C1 F1 104.8(6) . . ?
F3 C1 Ag1 118.9(5) . . ?
F2 C1 Ag1 111.7(5) . . ?
F1 C1 Ag1 110.9(4) . . ?
F4 C2 F6 105.8(6) . . ?
F4 C2 F5 106.2(6) . . ?
F6 C2 F5 104.9(6) . . ?
F4 C2 Ag1 112.0(5) . . ?
F6 C2 Ag1 114.9(5) . . ?
F5 C2 Ag1 112.3(5) . . ?
F7 C3 F8 104.8(6) . . ?
F7 C3 F9 104.0(6) . . ?
F8 C3 F9 104.5(5) . . ?
F7 C3 Ag1 116.0(5) . . ?
F8 C3 Ag1 114.5(5) . . ?
F9 C3 Ag1 111.8(4) . . ?
N1 C4 C5 124.4(7) . . ?
N1 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 118.8(8) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N1 C8 C7 124.4(7) . . ?
N1 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
N2 C9 C10 122.1(7) . . ?
N2 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 118.9(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 121.4(7) . . ?
N2 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?

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
C8 N1 C4 C5 0.1(12) . . . . ?
Ag1 N1 C4 C5 -176.6(6) . . . . ?
N1 C4 C5 C6 0.2(14) . . . . ?
C4 C5 C6 C7 -1.0(13) . . . . ?
C5 C6 C7 C8 1.5(13) . . . . ?
C4 N1 C8 C7 0.5(12) . . . . ?
Ag1 N1 C8 C7 177.2(6) . . . . ?
C6 C7 C8 N1 -1.3(13) . . . . ?
C13 N2 C9 C10 1.2(10) . . . . ?
Ag1 N2 C9 C10 179.0(5) . . . . ?
N2 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C10 C11 C12 C13 1.2(12) . . . . ?
C9 N2 C13 C12 -0.4(11) . . . . ?
Ag1 N2 C13 C12 -178.0(5) . . . . ?
C11 C12 C13 N2 -0.8(12) . . . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.118


