# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ga056_auto
_database_code_depnum_ccdc_archive 'CCDC 2388779'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H10 N4'
_chemical_formula_sum            'C15 H10 N4'
_chemical_formula_weight         246.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.2953(10)
_cell_length_b                   5.5726(3)
_cell_length_c                   16.8008(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.958(8)
_cell_angle_gamma                90
_cell_volume                     1154.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.5390
_cell_measurement_theta_min      5.4570
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4187
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.133
_diffrn_reflns_theta_min         5.466
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -27.00   1.00    1.00    --    0.00  40.00 150.00   53
  2  ω     16.00  70.00   1.00    1.00    --    0.00  40.00 150.00   54
  3  ω   -175.00 -85.00   1.00    2.00    --  -89.00  50.00  30.00   90
  4  ω   -143.00 -48.00   1.00    2.00    --  -89.00  10.00-150.00   95
  5  ω    -38.00  -4.00   1.00    2.00    --  -89.00  10.00-150.00   34
  6  ω   -175.00 -22.00   1.00    2.00    --  -89.00  50.00 120.00  153
  7  ω    -58.00 -14.00   1.00    2.00    --  -89.00  50.00  30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1093748000
_diffrn_orient_matrix_UB_12      -0.0665888000
_diffrn_orient_matrix_UB_13      -0.0713425000
_diffrn_orient_matrix_UB_21      0.0486148000
_diffrn_orient_matrix_UB_22      0.0503802000
_diffrn_orient_matrix_UB_23      -0.0682833000
_diffrn_orient_matrix_UB_31      0.0364976000
_diffrn_orient_matrix_UB_32      -0.2634261000
_diffrn_orient_matrix_UB_33      0.0048853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1766
_reflns_number_total             2052
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+0.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.48787(13) 0.6013(3) 0.61243(9) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.45126(13) 0.7110(3) 0.53899(9) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.35858(13) 0.5980(3) 0.48622(9) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.21958(13) 0.5515(3) 0.35531(9) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.41841(16) 0.4124(3) 0.60938(11) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.42285(16) 0.2453(4) 0.67278(11) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.478853 0.249468 0.728156 0.032 Uiso 1 1 calc R U . . .
C3 C 0.34219(17) 0.0744(4) 0.65110(12) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.342437 -0.041897 0.692513 0.034 Uiso 1 1 calc R U . . .
C4 C 0.25940(16) 0.0683(4) 0.56894(11) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.205668 -0.053468 0.556387 0.033 Uiso 1 1 calc R U . . .
C5 C 0.25355(16) 0.2330(4) 0.50595(11) 0.0262(5) Uani 1 1 d . . . . .
H5 H 0.197328 0.228635 0.450685 0.031 Uiso 1 1 calc R U . . .
C6 C 0.33536(15) 0.4065(3) 0.52845(11) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.30209(15) 0.6835(3) 0.40182(10) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.33672(17) 0.8984(3) 0.37502(11) 0.0259(5) Uani 1 1 d . . . . .
H8 H 0.397829 0.985159 0.411999 0.031 Uiso 1 1 calc R U . . .
C9 C 0.27858(16) 0.9748(4) 0.29398(11) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.298305 1.119769 0.273838 0.032 Uiso 1 1 calc R U . . .
C10 C 0.18863(16) 0.8404(3) 0.23901(11) 0.0244(4) Uani 1 1 d . . . . .
C11 C 0.12539(17) 0.9054(4) 0.15363(11) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.141544 1.049043 0.130338 0.034 Uiso 1 1 calc R U . . .
C12 C 0.04080(17) 0.7635(4) 0.10388(11) 0.0295(5) Uani 1 1 d . . . . .
H12 H -0.000962 0.809047 0.046472 0.035 Uiso 1 1 calc R U . . .
C13 C 0.01580(17) 0.5504(4) 0.13774(11) 0.0278(5) Uani 1 1 d . . . . .
H13 H -0.042557 0.452567 0.102873 0.033 Uiso 1 1 calc R U . . .
C14 C 0.07502(16) 0.4833(4) 0.22058(11) 0.0257(4) Uani 1 1 d . . . . .
H14 H 0.057310 0.339598 0.242855 0.031 Uiso 1 1 calc R U . . .
C15 C 0.16232(16) 0.6267(3) 0.27308(11) 0.0231(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.298(2) . ?
N1 C1 1.388(3) . ?
N2 N3 1.373(2) . ?
N3 C6 1.379(2) . ?
N3 C7 1.416(2) . ?
N4 C7 1.309(2) . ?
N4 C15 1.370(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.395(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.408(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.398(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.358(3) . ?
C9 C10 1.421(3) . ?
C10 C11 1.412(3) . ?
C10 C15 1.421(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.409(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.414(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 108.32(15) . . ?
N1 N2 N3 108.95(15) . . ?
N2 N3 C6 110.03(14) . . ?
N2 N3 C7 120.27(15) . . ?
C6 N3 C7 129.71(16) . . ?
C7 N4 C15 117.11(16) . . ?
N1 C1 C2 129.66(17) . . ?
N1 C1 C6 109.09(16) . . ?
C6 C1 C2 121.24(18) . . ?
C3 C2 C1 116.86(17) . . ?
C2 C3 C4 121.47(18) . . ?
C5 C4 C3 122.32(19) . . ?
C4 C5 C6 115.94(17) . . ?
N3 C6 C1 103.60(16) . . ?
N3 C6 C5 134.23(16) . . ?
C1 C6 C5 122.16(17) . . ?
N4 C7 N3 114.88(16) . . ?
N4 C7 C8 125.81(16) . . ?
C8 C7 N3 119.31(16) . . ?
C9 C8 C7 116.94(18) . . ?
C8 C9 C10 120.77(18) . . ?
C9 C10 C15 117.02(16) . . ?
C11 C10 C9 124.18(18) . . ?
C11 C10 C15 118.80(18) . . ?
C12 C11 C10 120.76(18) . . ?
C11 C12 C13 120.18(17) . . ?
C14 C13 C12 120.50(19) . . ?
C13 C14 C15 120.36(18) . . ?
N4 C15 C10 122.34(17) . . ?
N4 C15 C14 118.26(17) . . ?
C14 C15 C10 119.40(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.370
_oxdiff_exptl_absorpt_empirical_full_min 0.411
####################################################################### 
# 
# 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_aeag_274_otf
_database_code_depnum_ccdc_archive 'CCDC 2388783'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H7 Ag F3 N5 O3 S'
_chemical_formula_sum            'C11 H7 Ag F3 N5 O3 S'
_chemical_formula_weight         454.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 N5 O3 S1 F3 Ag1 H10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.73200(10)
_cell_length_b                   8.5637(2)
_cell_length_c                   18.9845(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7140(10)
_cell_angle_gamma                90
_cell_volume                     1394.88(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12830
_cell_measurement_temperature    124(5)
_cell_measurement_theta_max      71.3630
_cell_measurement_theta_min      4.7220
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.050
_exptl_absorpt_coefficient_mu    13.602
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 8 0.1393
2 -1 -12 0.1541
2 -5 1 0.2035
0 4 -9 0.2568
-2 0 12 0.1336
-6 0 0 0.0430
6 0 0 0.0430

_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.2737 3.8926 8.0662 0.6299 -0.4842 0.6072
1.6833 -0.9521 -12.0538 -0.7940 0.6079 0.0016
1.7417 -5.2345 0.9212 -0.1001 0.0798 -0.9918
-0.3407 3.7485 -8.7672 -0.4430 0.3365 0.8310
-1.5210 0.4326 12.2396 0.7901 -0.6046 -0.1014
-5.5567 -0.1116 -0.1648 -0.4975 -0.8154 0.2961
5.5567 0.1116 0.1648 0.4975 0.8154 -0.2961

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.426
_diffrn_reflns_theta_min         4.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0983
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  77.00   1.00    1.00    --   36.13-106.00 -73.00   92
  2  ω     82.00 175.00   1.00    2.00    --  107.00 106.00  25.00   93
  3  ω     82.00 175.00   1.00    2.00    --  107.00 106.00  25.00   93
  4  ω    -77.00  -7.00   1.00    1.00    --  -36.13 106.00  25.00   70
  5  ω    -63.00  18.00   1.00    1.00    --  -36.13  77.00  90.00   81
  6  ω    -63.00  18.00   1.00    1.00    --  -36.13  77.00-180.00   81
  7  ω   -108.00  -7.00   1.00    1.00    --  -36.13 -19.00 -30.00  101
  8  ω    -63.00  18.00   1.00    1.00    --  -36.13  77.00  90.00   81
  9  ω   -104.00 -19.00   1.00    1.00    --  -36.13 -50.00  49.29   85
 10  ω    -77.00  -7.00   1.00    1.00    --  -36.13 106.00  25.00   70
 11  ω   -105.00 -17.00   1.00    1.00    --  -36.13 -38.00   0.00   88
 12  ω     12.00 103.00   1.00    1.00    --   36.13  73.00  22.65   91
 13  ω     19.00 103.00   1.00    1.00    --   36.13  57.00  30.00   84
 14  ω     19.00 103.00   1.00    1.00    --   36.13  57.00   0.00   84
 15  ω     12.00 103.00   1.00    1.00    --   36.13  73.00  22.65   91
 16  ω     17.00 105.00   1.00    1.00    --   36.13  38.00 150.00   88
 17  ω     80.00 175.00   1.00    2.00    --  107.00  77.00 -30.00   95
 18  ω     90.00 175.00   1.00    2.00    --  107.00  45.00  60.00   85
 19  ω     80.00 175.00   1.00    2.00    --  107.00  77.00   0.00   95
 20  ω     90.00 175.00   1.00    2.00    --  107.00  45.00 -30.00   85
 21  ω     90.00 175.00   1.00    2.00    --  107.00  45.00 -30.00   85
 22  ω     80.00 175.00   1.00    2.00    --  107.00  77.00   0.00   95
 23  ω     39.00 136.00   1.00    2.00    --  107.00 -81.00  65.88   97
 24  ω     80.00 175.00   1.00    2.00    --  107.00  77.00 -60.00   95
 25  ω     80.00 149.00   1.00    2.00    --  107.00  77.00  90.00   69
 26  ω     86.00 123.00   1.00    2.00    --  107.00  30.00  30.00   37
 27  ω     89.00 114.00   1.00    2.00    --  107.00  30.00 -30.00   25
 28  ω     80.00 106.00   1.00    2.00    --  107.00  77.00  30.00   26
 29  ω     89.00 116.00   1.00    2.00    --  107.00  61.00 -30.00   27
 30  ω     86.00 121.00   1.00    2.00    --  107.00  30.00  90.00   35
 31  ω     81.00 108.00   1.00    2.00    --  107.00  77.00 -60.00   27
 32  ω     90.00 135.00   1.00    2.00    --  107.00  61.00   0.00   45
 33  ω     91.00 116.00   1.00    2.00    --  107.00  61.00  60.00   25
 34  ω     95.00 122.00   1.00    2.00    --  107.00  45.00  30.00   27
 35  ω     83.00 123.00   1.00    2.00    --  107.00 111.00 150.00   40
 36  ω     45.00 134.00   1.00    2.00    --  107.00 -77.00 -60.00   89
 37  ω     95.00 122.00   1.00    2.00    --  107.00  61.00  30.00   27
 38  ω    129.00 174.00   1.00    2.00    --  107.00  61.00  90.00   45
 39  ω    139.00 167.00   1.00    2.00    --  107.00  45.00 -60.00   28
 40  ω     90.00 115.00   1.00    2.00    --  107.00  61.00 -60.00   25
 41  ω     98.00 147.00   1.00    2.00    --  107.00  45.00   0.00   49
 42  ω     94.00 122.00   1.00    2.00    --  107.00  45.00 -60.00   28
 43  ω     39.00 137.00   1.00    2.00    --  107.00 -85.00 136.74   98
 44  ω     87.00 112.00   1.00    2.00    --  107.00  30.00  60.00   25
 45  ω     89.00 116.00   1.00    2.00    --  107.00  30.00   0.00   27
 46  ω     80.00 172.00   1.00    2.00    --  107.00  77.00  60.00   92
 47  ω     67.00  94.00   1.00    2.00    --  107.00 -81.00  65.88   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861450000
_diffrn_orient_matrix_UB_12      0.0606430000
_diffrn_orient_matrix_UB_13      0.0731129000
_diffrn_orient_matrix_UB_21      0.1471221000
_diffrn_orient_matrix_UB_22      0.0280607000
_diffrn_orient_matrix_UB_23      -0.0321027000
_diffrn_orient_matrix_UB_31      -0.0560180000
_diffrn_orient_matrix_UB_32      0.1671067000
_diffrn_orient_matrix_UB_33      -0.0211546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2535
_reflns_number_total             2702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+1.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.51874(3) 0.28005(3) 0.44123(2) 0.02777(13) Uani 1 1 d . . . . .
S1 S 0.43316(9) -0.10513(11) 0.38589(4) 0.0240(2) Uani 1 1 d . . . . .
F1 F 0.6303(3) -0.1878(3) 0.30414(14) 0.0405(6) Uani 1 1 d . . . . .
F2 F 0.5073(3) -0.3791(3) 0.33995(16) 0.0464(6) Uani 1 1 d . . . . .
F3 F 0.3909(4) -0.2275(4) 0.25650(15) 0.0522(8) Uani 1 1 d . . . . .
O1 O 0.4429(3) 0.0498(3) 0.35598(14) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.2771(3) -0.1560(4) 0.38902(15) 0.0316(6) Uani 1 1 d . . . . .
O3 O 0.5494(3) -0.1377(4) 0.44899(14) 0.0336(6) Uani 1 1 d . . . . .
N1 N 0.3082(3) 0.4321(4) 0.42733(16) 0.0245(6) Uani 1 1 d . . . . .
N2 N 0.2936(3) 0.5270(4) 0.47886(16) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.1525(3) 0.5968(4) 0.46293(15) 0.0227(6) Uani 1 1 d . . . . .
N4 N 0.2231(4) 0.7701(4) 0.55876(17) 0.0238(6) Uani 1 1 d . . . . .
N5 N -0.0400(4) 0.7503(4) 0.49549(17) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.1748(4) 0.4398(4) 0.37462(18) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.1362(4) 0.3576(5) 0.31009(19) 0.0275(7) Uani 1 1 d . . . . .
H2 H 0.206217 0.285700 0.294889 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0091(5) 0.3869(5) 0.26983(19) 0.0312(8) Uani 1 1 d . . . . .
H3 H -0.041290 0.332841 0.225863 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1113(4) 0.4956(5) 0.2926(2) 0.0315(8) Uani 1 1 d . . . . .
H4 H -0.209227 0.514325 0.262488 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0759(4) 0.5758(5) 0.3565(2) 0.0277(8) Uani 1 1 d . . . . .
H5 H -0.146725 0.646701 0.371813 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0727(4) 0.5451(4) 0.39726(18) 0.0233(7) Uani 1 1 d . . . . .
C7 C -0.0827(4) 0.8575(5) 0.53988(19) 0.0262(7) Uani 1 1 d . . . . .
H7 H -0.188309 0.890599 0.532490 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0226(4) 0.9209(5) 0.59591(19) 0.0276(8) Uani 1 1 d . . . . .
H8 H -0.009276 0.993872 0.627990 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1765(4) 0.8738(5) 0.60349(19) 0.0270(7) Uani 1 1 d . . . . .
H9 H 0.251396 0.916193 0.641431 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1096(4) 0.7127(4) 0.5086(2) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.4930(5) -0.2313(5) 0.3180(2) 0.0297(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.558(3) . ?
Ag1 O3 2.578(3) 3_656 ?
Ag1 N1 2.228(3) . ?
Ag1 N2 2.606(3) 3_666 ?
Ag1 N4 2.295(3) 3_666 ?
S1 O1 1.452(3) . ?
S1 O2 1.443(3) . ?
S1 O3 1.446(3) . ?
S1 C11 1.831(4) . ?
F1 C11 1.328(5) . ?
F2 C11 1.331(5) . ?
F3 C11 1.331(5) . ?
N1 N2 1.296(4) . ?
N1 C1 1.389(4) . ?
N2 N3 1.352(4) . ?
N3 C6 1.383(4) . ?
N3 C10 1.413(5) . ?
N4 C9 1.343(5) . ?
N4 C10 1.335(5) . ?
N5 C7 1.345(5) . ?
N5 C10 1.324(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.391(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.412(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.408(5) . ?
C7 C8 1.381(5) . ?
C8 C9 1.385(5) . ?

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
O1 Ag1 O3 94.32(9) . 3_656 ?
O1 Ag1 N2 156.56(9) . 3_666 ?
O3 Ag1 N2 92.51(9) 3_656 3_666 ?
N1 Ag1 O1 105.35(10) . . ?
N1 Ag1 O3 93.61(10) . 3_656 ?
N1 Ag1 N2 96.55(10) . 3_666 ?
N1 Ag1 N4 153.93(11) . 3_666 ?
N4 Ag1 O1 89.69(10) 3_666 . ?
N4 Ag1 O3 106.60(10) 3_666 3_656 ?
N4 Ag1 N2 66.87(10) 3_666 3_666 ?
O1 S1 C11 102.65(17) . . ?
O2 S1 O1 114.63(17) . . ?
O2 S1 O3 115.50(16) . . ?
O2 S1 C11 104.25(18) . . ?
O3 S1 O1 114.64(18) . . ?
O3 S1 C11 102.79(18) . . ?
S1 O1 Ag1 118.95(15) . . ?
S1 O3 Ag1 121.95(16) . 3_656 ?
N2 N1 Ag1 118.1(2) . . ?
N2 N1 C1 109.1(3) . . ?
C1 N1 Ag1 132.5(2) . . ?
N1 N2 Ag1 134.2(2) . 3_666 ?
N1 N2 N3 108.8(3) . . ?
N3 N2 Ag1 107.3(2) . 3_666 ?
N2 N3 C6 110.2(3) . . ?
N2 N3 C10 120.5(3) . . ?
C6 N3 C10 129.1(3) . . ?
C9 N4 Ag1 122.4(2) . 3_666 ?
C10 N4 Ag1 122.0(2) . 3_666 ?
C10 N4 C9 115.0(3) . . ?
C10 N5 C7 115.3(3) . . ?
N1 C1 C2 129.8(3) . . ?
N1 C1 C6 107.9(3) . . ?
C6 C1 C2 122.2(3) . . ?
C3 C2 C1 116.2(4) . . ?
C2 C3 C4 121.3(4) . . ?
C5 C4 C3 123.2(3) . . ?
C4 C5 C6 115.1(4) . . ?
N3 C6 C1 104.0(3) . . ?
N3 C6 C5 134.0(3) . . ?
C1 C6 C5 122.0(3) . . ?
N5 C7 C8 121.9(3) . . ?
C7 C8 C9 117.4(3) . . ?
N4 C9 C8 121.9(3) . . ?
N4 C10 N3 116.7(3) . . ?
N5 C10 N3 114.9(3) . . ?
N5 C10 N4 128.3(4) . . ?
F1 C11 S1 111.1(3) . . ?
F1 C11 F2 107.1(3) . . ?
F1 C11 F3 107.5(3) . . ?
F2 C11 S1 111.3(3) . . ?
F2 C11 F3 107.8(4) . . ?
F3 C11 S1 111.8(3) . . ?

_olex2_date_sample_data_collection 2023-11-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 30.168
_oxdiff_exptl_absorpt_empirical_full_min 0.467


####################################################################### 
# 
# 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_2023ncs0708x_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2388782'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
G.Kostakis@sussex.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Ag2 F6 N8 O6 S2'
_chemical_formula_sum            'C32 H20 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         1006.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H10 Ag F3 N3 O3 S'
_chemical_oxdiff_usercomment     AEAg50
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9014(5)
_cell_length_b                   9.4771(5)
_cell_length_c                   12.3812(12)
_cell_angle_alpha                107.539(6)
_cell_angle_beta                 101.878(6)
_cell_angle_gamma                101.752(5)
_cell_volume                     829.29(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0450
_cell_measurement_theta_min      2.3360
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of methanol and acetone'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.688
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  -7.00   0.50   50.00    --  -14.27 120.00  61.00   96
  2  ω    -56.00  -3.00   0.50   50.00    --  -14.27 -57.00   0.00  106
  3  ω    -40.00  14.00   0.50   50.00    --  -14.27  89.00 130.32  108
  4  ω    -56.00  -3.00   0.50   50.00    --  -14.27 -57.00 -90.00  106
  5  ω     21.00  64.00   0.50   50.00    --  -14.27  19.00  90.00   86
  6  ω     21.00  64.00   0.50   50.00    --  -14.27  19.00-150.00   86
  7  ω      6.00  62.00   0.50   50.00    --   17.24  57.00 -30.00  112
  8  ω     -2.00  24.00   0.50   50.00    --   17.24  76.00 106.18   52
  9  ω      6.00  62.00   0.50   50.00    --   17.24  57.00-120.00  112
 10  ω    -18.00  37.00   0.50   50.00    --   17.24 -77.00 -90.00  110
 11  ω    -60.00 -17.00   0.50   50.00    --   17.24 -19.00 -60.00   86
 12  ω    -60.00 -17.00   0.50   50.00    --   17.24 -19.00  30.00   86
 13  ω      6.00  62.00   0.50   50.00    --   17.24  57.00 150.00  112
 14  ω    -55.00  29.00   0.50   50.00    --   17.24 -57.00 -30.00  168
 15  ω    -55.00  29.00   0.50   50.00    --   17.24 -57.00 -30.00  168
 16  ω    -60.00 -17.00   0.50   50.00    --   17.24 -19.00 150.00   86
 17  ω    -67.00 -19.00   0.50   50.00    --  -14.27 138.00 -51.47   96
 18  ω    -34.00  18.00   0.50   50.00    --  -14.27  77.00-150.00  104
 19  ω    -60.00 -17.00   0.50   50.00    --   17.24 -19.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025666000
_diffrn_orient_matrix_UB_12      0.0347895000
_diffrn_orient_matrix_UB_13      0.0588350000
_diffrn_orient_matrix_UB_21      0.0950804000
_diffrn_orient_matrix_UB_22      0.0166744000
_diffrn_orient_matrix_UB_23      0.0203239000
_diffrn_orient_matrix_UB_31      0.0101528000
_diffrn_orient_matrix_UB_32      0.0722194000
_diffrn_orient_matrix_UB_33      -0.0075194000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_diffrn_special_details          'Data processed as non-merohedral twin'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11866
_reflns_number_total             13432
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.383
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+31.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2362
_refine_special_details          
'Thermal restraint (RIGU)m applied to all non-H atoms'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56527
 0.43473
2. Rigid body (RIGU) restrains
 Ag1, N1, N2, N3, C1, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag1, S1, F1, F2, F3, O1, O2, O3, N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7,
 C8, C9, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77185(12) 0.63073(10) 0.60334(8) 0.01505(17) Uani 1 1 d . . . . .
S1 S 0.8026(4) 0.3816(3) 0.3212(2) 0.0169(5) Uani 1 1 d . . . . .
F1 F 0.5606(11) 0.3684(10) 0.1377(8) 0.040(2) Uani 1 1 d . . . . .
F2 F 0.4563(11) 0.2394(12) 0.2379(8) 0.046(3) Uani 1 1 d . . . . .
F3 F 0.6120(10) 0.1505(9) 0.1250(7) 0.0286(16) Uani 1 1 d . . . . .
O1 O 0.7643(10) 0.5195(9) 0.3867(8) 0.0215(16) Uani 1 1 d . . . . .
O2 O 0.8223(13) 0.2731(11) 0.3808(9) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.9347(12) 0.4068(11) 0.2586(9) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.3733(11) 0.5812(10) 0.3748(8) 0.0140(16) Uani 1 1 d . . . . .
N2 N 0.5046(12) 0.6763(10) 0.4678(8) 0.0154(17) Uani 1 1 d . . . . .
N3 N 0.5859(12) 0.7963(10) 0.4390(8) 0.0137(16) Uani 1 1 d . . . . .
N4 N 0.8121(11) 0.8799(10) 0.6173(8) 0.0134(15) Uani 1 1 d . . . . .
C1 C 0.5021(13) 0.7777(12) 0.3254(9) 0.0139(18) Uani 1 1 d . . . . .
C2 C 0.5246(16) 0.8622(14) 0.2511(10) 0.022(2) Uani 1 1 d . . . . .
H2 H 0.619084 0.955137 0.275856 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4037(18) 0.8039(15) 0.1418(11) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.412097 0.861720 0.091435 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2664(17) 0.6624(14) 0.0987(10) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.187775 0.626152 0.020705 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2472(15) 0.5767(13) 0.1711(10) 0.020(2) Uani 1 1 d . . . . .
H5 H 0.156635 0.480873 0.144069 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3655(14) 0.6366(13) 0.2845(10) 0.0159(19) Uani 1 1 d . . . . .
C7 C 0.7319(14) 0.9162(12) 0.5294(9) 0.0137(18) Uani 1 1 d . . . . .
C8 C 0.7752(14) 1.0632(12) 0.5191(10) 0.0142(18) Uani 1 1 d . . . . .
H8 H 0.714693 1.081075 0.451907 0.017 Uiso 1 1 calc R U . . .
C9 C 0.9085(13) 1.1787(12) 0.6105(11) 0.0169(18) Uani 1 1 d . . . . .
H9 H 0.943774 1.278420 0.606360 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9930(14) 1.1510(12) 0.7098(10) 0.0155(19) Uani 1 1 d . . . . .
C11 C 0.9391(14) 0.9970(12) 0.7109(9) 0.0130(17) Uani 1 1 d . . . . .
C12 C 1.0156(16) 0.9670(14) 0.8112(11) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.983463 0.865215 0.812104 0.027 Uiso 1 1 calc R U . . .
C13 C 1.1371(16) 1.0845(15) 0.9084(11) 0.023(2) Uani 1 1 d . . . . .
H13 H 1.186564 1.063453 0.976589 0.028 Uiso 1 1 calc R U . . .
C14 C 1.1893(16) 1.2363(14) 0.9083(11) 0.023(2) Uani 1 1 d . . . . .
H14 H 1.273518 1.315864 0.976318 0.028 Uiso 1 1 calc R U . . .
C15 C 1.1199(15) 1.2698(13) 0.8115(10) 0.019(2) Uani 1 1 d . . . . .
H15 H 1.156334 1.371966 0.812061 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5964(15) 0.2790(15) 0.1990(11) 0.023(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.552(9) . ?
Ag1 N1 2.223(8) 2_666 ?
Ag1 N2 2.610(9) . ?
Ag1 N4 2.265(8) . ?
S1 O1 1.442(9) . ?
S1 O2 1.451(9) . ?
S1 O3 1.445(9) . ?
S1 C16 1.828(12) . ?
F1 C16 1.331(15) . ?
F2 C16 1.326(14) . ?
F3 C16 1.332(15) . ?
N1 N2 1.310(12) . ?
N1 C6 1.367(14) . ?
N2 N3 1.369(12) . ?
N3 C1 1.366(13) . ?
N3 C7 1.430(13) . ?
N4 C7 1.317(13) . ?
N4 C11 1.369(13) . ?
C1 C2 1.404(15) . ?
C1 C6 1.410(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(15) . ?
C7 C8 1.417(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(15) . ?
C10 C11 1.440(14) . ?
C10 C15 1.423(15) . ?
C11 C12 1.401(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(17) . ?
C15 H15 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
O1 Ag1 N2 69.3(3) . . ?
N1 Ag1 O1 99.9(3) 2_666 . ?
N1 Ag1 N2 99.9(3) 2_666 . ?
N1 Ag1 N4 152.0(3) 2_666 . ?
N4 Ag1 O1 97.3(3) . . ?
N4 Ag1 N2 66.0(3) . . ?
O1 S1 O2 115.9(6) . . ?
O1 S1 O3 114.7(5) . . ?
O1 S1 C16 103.6(5) . . ?
O2 S1 C16 103.9(6) . . ?
O3 S1 O2 114.5(6) . . ?
O3 S1 C16 101.5(6) . . ?
S1 O1 Ag1 131.3(5) . . ?
N2 N1 Ag1 114.7(6) . 2_666 ?
N2 N1 C6 109.6(8) . . ?
C6 N1 Ag1 135.6(7) . 2_666 ?
N1 N2 Ag1 131.7(7) . . ?
N1 N2 N3 107.8(8) . . ?
N3 N2 Ag1 103.8(6) . . ?
N2 N3 C7 117.1(9) . . ?
C1 N3 N2 110.4(8) . . ?
C1 N3 C7 132.4(9) . . ?
C7 N4 Ag1 121.4(7) . . ?
C7 N4 C11 117.1(9) . . ?
C11 N4 Ag1 120.9(7) . . ?
N3 C1 C2 135.4(10) . . ?
N3 C1 C6 104.1(9) . . ?
C2 C1 C6 120.6(10) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(10) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.0(11) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(10) . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C1 108.0(9) . . ?
N1 C6 C5 130.0(10) . . ?
C5 C6 C1 122.0(10) . . ?
N4 C7 N3 116.2(9) . . ?
N4 C7 C8 125.7(10) . . ?
C8 C7 N3 118.1(9) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 116.9(10) . . ?
C9 C8 H8 121.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(9) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.8(9) . . ?
C9 C10 C15 122.8(10) . . ?
C15 C10 C11 119.3(10) . . ?
N4 C11 C10 121.6(9) . . ?
N4 C11 C12 119.2(9) . . ?
C12 C11 C10 119.2(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(11) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(11) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(11) . . ?
C14 C15 H15 120.1 . . ?
F1 C16 S1 110.0(9) . . ?
F1 C16 F3 107.8(10) . . ?
F2 C16 S1 111.4(9) . . ?
F2 C16 F1 108.3(11) . . ?
F2 C16 F3 107.6(10) . . ?
F3 C16 S1 111.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 N2 Ag1 48.6(11) 2_666 . . . ?
Ag1 N1 N2 N3 177.1(6) 2_666 . . . ?
Ag1 N1 C6 C1 -177.0(8) 2_666 . . . ?
Ag1 N1 C6 C5 4.8(19) 2_666 . . . ?
Ag1 N2 N3 C1 143.9(7) . . . . ?
Ag1 N2 N3 C7 -38.3(10) . . . . ?
Ag1 N4 C7 N3 15.3(13) . . . . ?
Ag1 N4 C7 C8 -166.3(9) . . . . ?
Ag1 N4 C11 C10 166.9(8) . . . . ?
Ag1 N4 C11 C12 -14.5(13) . . . . ?
O1 S1 C16 F1 57.2(10) . . . . ?
O1 S1 C16 F2 -62.9(10) . . . . ?
O1 S1 C16 F3 176.8(8) . . . . ?
O2 S1 O1 Ag1 10.9(8) . . . . ?
O2 S1 C16 F1 178.8(9) . . . . ?
O2 S1 C16 F2 58.7(11) . . . . ?
O2 S1 C16 F3 -61.6(10) . . . . ?
O3 S1 O1 Ag1 -126.2(6) . . . . ?
O3 S1 C16 F1 -62.1(10) . . . . ?
O3 S1 C16 F2 177.8(10) . . . . ?
O3 S1 C16 F3 57.5(10) . . . . ?
N1 N2 N3 C1 0.9(12) . . . . ?
N1 N2 N3 C7 178.8(9) . . . . ?
N2 N1 C6 C1 -0.5(13) . . . . ?
N2 N1 C6 C5 -178.7(12) . . . . ?
N2 N3 C1 C2 179.1(13) . . . . ?
N2 N3 C1 C6 -1.1(12) . . . . ?
N2 N3 C7 N4 20.9(14) . . . . ?
N2 N3 C7 C8 -157.6(10) . . . . ?
N3 C1 C2 C3 -177.5(13) . . . . ?
N3 C1 C6 N1 1.0(12) . . . . ?
N3 C1 C6 C5 179.4(11) . . . . ?
N3 C7 C8 C9 176.2(10) . . . . ?
N4 C7 C8 C9 -2.2(17) . . . . ?
N4 C11 C12 C13 -176.9(11) . . . . ?
C1 N3 C7 N4 -161.8(11) . . . . ?
C1 N3 C7 C8 19.7(17) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C1 C6 N1 -179.2(10) . . . . ?
C2 C1 C6 C5 -0.9(18) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 0.5(18) . . . . ?
C4 C5 C6 N1 177.2(12) . . . . ?
C4 C5 C6 C1 -0.8(18) . . . . ?
C6 N1 N2 Ag1 -128.7(8) . . . . ?
C6 N1 N2 N3 -0.2(12) . . . . ?
C6 C1 C2 C3 2.8(18) . . . . ?
C7 N3 C1 C2 2(2) . . . . ?
C7 N3 C1 C6 -178.6(11) . . . . ?
C7 N4 C11 C10 -4.6(15) . . . . ?
C7 N4 C11 C12 174.0(10) . . . . ?
C7 C8 C9 C10 -1.5(16) . . . . ?
C8 C9 C10 C11 1.8(16) . . . . ?
C8 C9 C10 C15 -174.1(11) . . . . ?
C9 C10 C11 N4 1.3(16) . . . . ?
C9 C10 C11 C12 -177.3(11) . . . . ?
C9 C10 C15 C14 176.1(11) . . . . ?
C10 C11 C12 C13 1.7(18) . . . . ?
C11 N4 C7 N3 -173.2(9) . . . . ?
C11 N4 C7 C8 5.2(16) . . . . ?
C11 C10 C15 C14 0.2(17) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C10 0.4(19) . . . . ?
C15 C10 C11 N4 177.4(10) . . . . ?
C15 C10 C11 C12 -1.2(16) . . . . ?
C16 S1 O1 Ag1 124.1(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id AEAg50
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.328
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.56527 4398 20527 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.43473 4262 20527 nmt -0.9962 0.0043 0.0088 -0.0015 -1.0025 -0.0045 0.8814
0.9334 0.9984

_twin_special_details            
;
Component 2 rotated by 179.9748° 
around [0.00 -0.00 1.00] (reciprocal) or [0.37 0.39 0.84] (direct)
;
####################################################################### 
# 
# 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_2023ncs0707x
_database_code_depnum_ccdc_archive 'CCDC 2388780'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r7033)
;
loop_
_audit_author_email
G.Kostakis@sussex.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_formula_moiety         'C24 H16 Ag2 F6 N8 O6 S2'
_chemical_formula_sum            'C24 H16 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         906.304
_chemical_oxdiff_formula         'C12 H8 Ag F3 N4 O3 S'
_chemical_oxdiff_usercomment     AEAg22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87490 1.10631 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.9475(1)
_cell_length_b                   9.9919(1)
_cell_length_c                   10.3949(2)
_cell_angle_alpha                73.309(1)
_cell_angle_beta                 70.444(1)
_cell_angle_gamma                69.597(1)
_cell_volume                     715.332(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    46221
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.9260
_cell_measurement_theta_min      2.1100
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             442.833
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 2 0.0512
1 2 0 0.0300
2 -1 1 0.0554
0 0 1 0.0277
0 0 -1 0.0217
1 -2 -1 0.0506
1 -2 0 0.0553
-1 0 2 0.0286
-1 1 1 0.0324
-1 -1 2 0.0235
-2 1 1 0.0338
-2 -1 1 0.0229
2 1 -1 0.0305
2 2 1 0.0229
-2 -1 -2 0.0367
-1 -2 -2 0.0385
0 -1 -2 0.0253
-1 -1 -2 0.0269
1 0 2 0.0369

_exptl_crystal_recrystallization_method 
'The material was recrystallised from methanol'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 -1.9980 1.9986 0.0332 0.0875 0.2371
1.0005 1.9991 0.0015 0.1191 -0.0447 -0.0940
2.0000 -0.9985 1.0011 0.1189 -0.0300 0.1959
-0.0001 0.0002 0.9989 0.0079 0.0705 0.0200
0.0001 -0.0002 -0.9989 -0.0079 -0.0705 -0.0200
0.9998 -1.9987 -0.9980 0.0094 -0.1241 0.1772
0.9997 -1.9985 0.0009 0.0173 -0.0536 0.1971
-1.0003 0.0001 1.9966 -0.0524 0.1902 -0.0116
-1.0000 0.9993 0.9978 -0.0349 0.1219 -0.1044
-1.0005 -0.9993 1.9964 -0.0778 0.1880 0.0612
-2.0001 0.9990 0.9966 -0.1031 0.1710 -0.1560
-2.0005 -0.9998 0.9963 -0.1540 0.1666 -0.0104
2.0005 0.9998 -0.9963 0.1540 -0.1666 0.0104
2.0006 1.9997 1.0016 0.1952 -0.0234 -0.0225
-2.0003 -1.0005 -2.0004 -0.1777 -0.0450 -0.0703
-1.0004 -1.9996 -1.9993 -0.1349 -0.0963 0.0541
-0.0000 -0.9999 -1.9979 -0.0413 -0.1432 0.0329
-1.0002 -1.0002 -1.9991 -0.1095 -0.0941 -0.0187
1.0000 0.0008 1.9990 0.0841 0.0919 0.0915

_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9592
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65339
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9592
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.09
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9592
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  48.00   0.50    0.50    --   28.51 -77.00 150.00  132
  2  ω    -47.00  21.00   0.50    0.50    --   28.51 -38.00  30.00  136
  3  ω      3.00  61.00   0.50    0.50    --   28.51-104.00-147.00  116
  4  ω      0.00  59.00   0.50    0.50    --   28.51 -99.00-120.00  118
  5  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00 -60.00   62
  6  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00 -90.00   62
  7  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00-120.00   62
  8  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00-180.00   62
  9  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00 -30.00   62
 10  ω     21.00  52.00   0.50    0.50    --  -26.01  19.00   0.00   62
 11  ω     12.00  39.00   0.50    0.50    --   28.51  69.00 -83.63   54
 12  ω     12.00  39.00   0.50    0.50    --   28.51  69.00 -99.67   54
 13  ω     13.00  41.00   0.50    0.50    --   28.51  68.00 -19.13   56
 14  ω     13.00  41.00   0.50    0.50    --   28.51  68.00 120.21   56
 15  ω     13.00  41.00   0.50    0.50    --   28.51  68.00  32.49   56
 16  ω     15.00  54.00   0.50    0.50    --   28.51  63.00  93.61   78
 17  ω     12.00  39.00   0.50    0.50    --   28.51  69.00  26.39   54
 18  ω     17.00  62.00   0.50    0.50    --   28.51  57.00 150.00   90
 19  ω     14.00  51.00   0.50    0.50    --   28.51  65.00   9.43   74
 20  ω     17.00  62.00   0.50    0.50    --   28.51  57.00  60.00   90
 21  ω     17.00  62.00   0.50    0.50    --   28.51  57.00 -60.00   90
 22  ω     13.00  41.00   0.50    0.50    --   28.51  68.00 -59.50   56
 23  ω     17.00  62.00   0.50    0.50    --   28.51  57.00-120.00   90
 24  ω     22.00 107.00   0.50    0.50    --   28.51  19.00-180.00  170
 25  ω     22.00 104.00   0.50    0.50    --   28.51  38.00-150.00  164
 26  ω     22.00  91.00   0.50    0.50    --   28.51  19.00-150.00  138
 27  ω     14.00  48.00   0.50    0.50    --   28.51  66.00-165.56   68
 28  ω     22.00 104.00   0.50    0.50    --   28.51  38.00 -30.00  164
 29  ω     22.00 107.00   0.50    0.50    --   28.51  19.00 150.00  170
 30  ω     22.00 104.00   0.50    0.50    --   28.51  38.00  60.00  164
 31  ω    -50.00  16.00   0.50    0.50    --  -26.01  86.00  26.06  132
 32  ω    -78.00 -19.00   0.50    0.50    --  -26.01 137.00-106.41  118
 33  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00-134.18  120
 34  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -49.83  120
 35  ω    -80.00 -21.00   0.50    0.50    --  -26.01 140.00  71.84  118
 36  ω    -80.00 -21.00   0.50    0.50    --  -26.01 140.00  96.95  118
 37  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 176.07  120
 38  ω    -74.00 -15.00   0.50    0.50    --  -26.01 132.00 114.95  118
 39  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00  41.68  120
 40  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00   7.68  120
 41  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -28.12  120
 42  ω    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -81.28  120
 43  ω    -59.00   3.00   0.50    0.50    --  -26.01 104.00 -46.00  124
 44  ω    -59.00   3.00   0.50    0.50    --  -26.01 104.00 -46.00  124
 45  ω    -50.00  16.00   0.50    0.50    --  -26.01  86.00  26.06  132
 46  ω    -59.00   2.00   0.50    0.50    --  -26.01 105.00 141.16  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, an AFC12 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0681932000
_diffrn_orient_matrix_UB_12      0.0254379000
_diffrn_orient_matrix_UB_13      0.0079295000
_diffrn_orient_matrix_UB_21      -0.0492270000
_diffrn_orient_matrix_UB_22      0.0022125000
_diffrn_orient_matrix_UB_23      0.0705920000
_diffrn_orient_matrix_UB_31      0.0515582000
_diffrn_orient_matrix_UB_32      -0.0728461000
_diffrn_orient_matrix_UB_33      0.0200119000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7061
_reflns_number_total             7516
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.2629
_refine_diff_density_min         -1.1694
_refine_diff_density_rms         0.1091
_refine_ls_d_res_high            0.5760
_refine_ls_d_res_low             9.6110
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.0357
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0572
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Ag1 Ag 0.777737(9) 0.018662(7) 0.378173(8) 0.01349(2) Uani 1.000000 .
S1 S 1.13517(3) 0.15619(2) 0.29382(2) 0.01092(4) Uani 1.000000 .
F003 F 1.49487(10) 0.06716(10) 0.17591(9) 0.02678(16) Uani 1.000000 .
F004 F 1.36766(13) 0.29405(9) 0.10893(10) 0.03199(19) Uani 1.000000 .
F005 F 1.32008(12) 0.13243(11) 0.03618(8) 0.02980(17) Uani 1.000000 .
O1 O 1.12615(12) 0.00826(9) 0.31986(10) 0.02093(15) Uani 1.000000 .
O2 O 0.98768(12) 0.26523(10) 0.23870(10) 0.02052(15) Uani 1.000000 .
O3 O 1.17782(12) 0.19150(9) 0.40248(9) 0.01794(13) Uani 1.000000 .
N1 N 0.54575(11) 0.20228(9) 0.45248(9) 0.01182(12) Uani 1.000000 .
N2 N 0.43051(11) 0.16646(9) 0.57010(9) 0.01197(12) Uani 1.000000 .
N3 N 0.29122(11) 0.28773(8) 0.59955(9) 0.01090(12) Uani 1.000000 .
N4 N 0.09138(11) 0.15450(9) 0.75715(9) 0.01136(12) Uani 1.000000 .
C1 C 0.48360(12) 0.34926(9) 0.40187(10) 0.01052(13) Uani 1.000000 .
C2 C 0.55951(13) 0.43766(10) 0.27993(10) 0.01298(14) Uani 1.000000 .
H2 H 0.67043(13) 0.39900(10) 0.21435(10) 0.01558(17) Uiso 1.000000 R
C3 C 0.46458(14) 0.58393(11) 0.26014(11) 0.01497(15) Uani 1.000000 .
H3 H 0.51228(14) 0.64781(11) 0.17949(11) 0.01797(18) Uiso 1.000000 R
C4 C 0.29781(14) 0.64094(10) 0.35724(11) 0.01405(15) Uani 1.000000 .
H4 H 0.23769(14) 0.74235(10) 0.34008(11) 0.01687(18) Uiso 1.000000 R
C5 C 0.21959(13) 0.55417(10) 0.47602(10) 0.01283(14) Uani 1.000000 .
H5 H 0.10601(13) 0.59225(10) 0.53966(10) 0.01539(17) Uiso 1.000000 R
C6 C 0.31853(12) 0.40625(9) 0.49669(9) 0.01034(13) Uani 1.000000 .
C7 C 0.14369(12) 0.27654(10) 0.72173(10) 0.01089(13) Uani 1.000000 .
C8 C 0.06309(14) 0.38886(11) 0.79596(10) 0.01406(15) Uani 1.000000 .
H8 H 0.10430(14) 0.47403(11) 0.76613(10) 0.01687(18) Uiso 1.000000 R
C9 C -0.07977(15) 0.37213(11) 0.91523(11) 0.01605(16) Uani 1.000000 .
H9 H -0.13899(15) 0.44640(11) 0.96894(11) 0.01926(19) Uiso 1.000000 R
C10 C -0.13534(15) 0.24548(12) 0.95530(11) 0.01589(16) Uani 1.000000 .
H10 H -0.23160(15) 0.23115(12) 1.03733(11) 0.01906(19) Uiso 1.000000 R
C11 C -0.04752(14) 0.14072(11) 0.87322(10) 0.01346(14) Uani 1.000000 .
H11 H -0.08716(14) 0.05501(11) 0.90008(10) 0.01615(17) Uiso 1.000000 R
C12 C 1.34077(14) 0.16171(12) 0.14617(11) 0.01693(16) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.5995(9) . ?
Ag1 N1 2.2055(8) . ?
Ag1 N4 2.2843(8) 2_656 ?
S1 O1 1.4472(8) . ?
S1 O2 1.4457(8) . ?
S1 O3 1.4435(8) . ?
S1 C12 1.8341(11) . ?
F003 C12 1.3293(13) . ?
F004 C12 1.3386(14) . ?
F005 C12 1.3309(14) . ?
N1 N2 1.2997(12) . ?
N1 C1 1.3791(12) . ?
N2 N3 1.3559(11) . ?
N3 C6 1.3745(12) . ?
N3 C7 1.4189(12) . ?
N4 C7 1.3374(12) . ?
N4 C11 1.3462(13) . ?
C1 C2 1.4027(13) . ?
C1 C6 1.3974(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3820(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.4171(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3819(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.4034(13) . ?
C7 C8 1.3894(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.3875(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3906(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3841(15) . ?
C11 H11 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
N1 Ag1 O1 123.67(3) . . ?
N4 Ag1 O1 79.98(3) 2_656 . ?
N4 Ag1 N1 150.61(3) 2_656 . ?
O2 S1 O1 114.55(6) . . ?
O3 S1 O1 114.67(6) . . ?
O3 S1 O2 115.19(5) . . ?
C12 S1 O1 103.44(5) . . ?
C12 S1 O2 102.60(5) . . ?
C12 S1 O3 104.14(5) . . ?
S1 O1 Ag1 107.30(5) . . ?
N2 N1 Ag1 114.62(6) . . ?
C1 N1 Ag1 135.90(7) . . ?
C1 N1 N2 109.38(8) . . ?
N3 N2 N1 108.28(7) . . ?
C6 N3 N2 110.49(8) . . ?
C7 N3 N2 119.27(7) . . ?
C7 N3 C6 130.21(8) . . ?
C7 N4 Ag1 121.62(6) . 2_656 ?
C11 N4 Ag1 121.25(6) . 2_656 ?
C11 N4 C7 117.07(8) . . ?
C2 C1 N1 130.57(9) . . ?
C6 C1 N1 107.94(8) . . ?
C6 C1 C2 121.49(8) . . ?
H2 C2 C1 121.74(5) . . ?
C3 C2 C1 116.53(9) . . ?
C3 C2 H2 121.74(6) . . ?
H3 C3 C2 119.20(6) . . ?
C4 C3 C2 121.60(9) . . ?
C4 C3 H3 119.20(5) . . ?
H4 C4 C3 118.85(5) . . ?
C5 C4 C3 122.30(9) . . ?
C5 C4 H4 118.85(6) . . ?
H5 C5 C4 122.11(6) . . ?
C6 C5 C4 115.77(9) . . ?
C6 C5 H5 122.11(6) . . ?
C1 C6 N3 103.90(7) . . ?
C5 C6 N3 133.82(9) . . ?
C5 C6 C1 122.29(8) . . ?
N4 C7 N3 115.87(8) . . ?
C8 C7 N3 119.86(8) . . ?
C8 C7 N4 124.27(9) . . ?
H8 C8 C7 121.20(5) . . ?
C9 C8 C7 117.60(9) . . ?
C9 C8 H8 121.20(6) . . ?
H9 C9 C8 120.36(6) . . ?
C10 C9 C8 119.28(9) . . ?
C10 C9 H9 120.36(6) . . ?
H10 C10 C9 120.68(6) . . ?
C11 C10 C9 118.65(9) . . ?
C11 C10 H10 120.68(6) . . ?
C10 C11 N4 123.13(9) . . ?
H11 C11 N4 118.44(5) . . ?
H11 C11 C10 118.44(6) . . ?
F003 C12 S1 112.20(7) . . ?
F004 C12 S1 110.59(8) . . ?
F004 C12 F003 107.23(10) . . ?
F005 C12 S1 110.88(8) . . ?
F005 C12 F003 108.13(10) . . ?
F005 C12 F004 107.62(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 S1 O2 -29.25(6) . . . . ?
Ag1 O1 S1 O3 107.20(5) . . . . ?
Ag1 O1 S1 C12 -140.09(5) . . . . ?
Ag1 N1 N2 N3 -177.06(6) . . . . ?
Ag1 N1 C1 C2 -3.91(11) . . . . ?
Ag1 N1 C1 C6 176.30(9) . . . . ?
Ag1 N4 C7 N3 -3.15(7) 2_656 . . . ?
Ag1 N4 C7 C8 176.68(7) 2_656 . . . ?
Ag1 N4 C11 C10 -177.52(7) 2_656 . . . ?
N1 N2 N3 C6 -0.13(9) . . . . ?
N1 N2 N3 C7 178.26(7) . . . . ?
N1 C1 C2 C3 -178.55(11) . . . . ?
N1 C1 C6 N3 -0.28(8) . . . . ?
N1 C1 C6 C5 179.71(7) . . . . ?
N2 N3 C6 C1 0.25(8) . . . . ?
N2 N3 C6 C5 -179.74(7) . . . . ?
N2 N3 C7 N4 -35.78(9) . . . . ?
N2 N3 C7 C8 144.39(9) . . . . ?
N3 C6 C1 C2 179.91(7) . . . . ?
N3 C6 C5 C4 178.63(11) . . . . ?
N3 C7 N4 C11 179.56(8) . . . . ?
N3 C7 C8 C9 -179.55(9) . . . . ?
N4 C7 C8 C9 0.63(11) . . . . ?
N4 C11 C10 C9 0.99(12) . . . . ?
C1 C2 C3 C4 -0.86(11) . . . . ?
C1 C6 C5 C4 -1.37(10) . . . . ?
C2 C3 C4 C5 -0.65(12) . . . . ?
C3 C4 C5 C6 1.73(11) . . . . ?
C7 C8 C9 C10 0.18(11) . . . . ?
C8 C9 C10 C11 -0.93(12) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id AEAg22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.917
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_2022ncs0490_dls_v
_database_code_depnum_ccdc_archive 'CCDC 2388781'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r7033)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
G.Kostakis@sussex.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Ag N9 O3'
_chemical_formula_sum            'C30 H20 Ag N9 O3'
_chemical_formula_weight         662.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 Ag N9 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0081 0.0038 '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 -0.2198 2.1767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0147 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0243 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   26.5565(8)
_cell_length_b                   3.81000(10)
_cell_length_c                   25.8471(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.206(3)
_cell_angle_gamma                90
_cell_volume                     2523.65(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.9180
_cell_measurement_theta_min      2.3950
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'The material was used as supplied'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.007
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        38.618
_diffrn_reflns_theta_max         39.936
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00  20.00   0.00    --   900
  2  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00   0.00  850
  3  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00 120.00  850
  4  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00 240.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102330000
_diffrn_orient_matrix_UB_12      -0.0422711000
_diffrn_orient_matrix_UB_13      -0.0412278000
_diffrn_orient_matrix_UB_21      0.0302846000
_diffrn_orient_matrix_UB_22      0.1631546000
_diffrn_orient_matrix_UB_23      -0.0036408000
_diffrn_orient_matrix_UB_31      0.0249847000
_diffrn_orient_matrix_UB_32      -0.2147610000
_diffrn_orient_matrix_UB_33      0.0053001000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0402
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                3432
_reflns_number_total             4318
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1733
_refine_special_details          
'Refined as 2-component inversion twin (ca:55:45).  Thermal restraints (RIGU) applied to all non-hydrogen atoms'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50457(4) 0.7124(3) 0.38349(4) 0.0472(4) Uani 1 1 d . . . . .
O1 O 0.4615(4) 0.680(3) 0.2880(4) 0.051(3) Uani 1 1 d . . . . .
O2 O 0.5371(3) 0.942(4) 0.3108(4) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.4957(4) 0.880(4) 0.2268(4) 0.066(3) Uani 1 1 d . . . . .
N1 N 0.4437(3) 0.985(3) 0.4185(4) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4455(3) 0.975(3) 0.4695(4) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.4020(4) 1.136(3) 0.4763(4) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.3513(3) 1.324(2) 0.5311(4) 0.0239(19) Uani 1 1 d . . . . .
N5 N 0.5655(3) 0.419(3) 0.4443(4) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.5601(3) 0.415(3) 0.4929(4) 0.033(2) Uani 1 1 d . . . . .
N7 N 0.6026(4) 0.255(2) 0.5259(4) 0.027(2) Uani 1 1 d . . . . .
N8 N 0.6464(3) 0.065(3) 0.6096(3) 0.0246(19) Uani 1 1 d . . . . .
N9 N 0.4982(4) 0.830(3) 0.2740(5) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.3987(5) 1.162(3) 0.3913(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.3813(6) 1.236(3) 0.3381(6) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.400710 1.171097 0.313543 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3340(5) 1.410(4) 0.3213(5) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.320221 1.465537 0.284426 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3068(5) 1.504(3) 0.3584(5) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.274276 1.621090 0.345759 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3240(4) 1.438(3) 0.4117(5) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.305074 1.508786 0.436397 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3717(5) 1.257(3) 0.4282(5) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.3952(4) 1.168(3) 0.5286(5) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.4340(4) 1.038(3) 0.5732(4) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.464092 0.921772 0.568490 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4267(4) 1.086(4) 0.6226(5) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.452356 1.007388 0.653441 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3806(5) 1.253(3) 0.6284(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.3703(5) 1.318(3) 0.6788(5) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.394668 1.244709 0.710809 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3257(4) 1.486(3) 0.6815(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.319259 1.530201 0.715335 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2896(4) 1.593(3) 0.6348(5) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.258584 1.708202 0.637293 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2977(4) 1.536(3) 0.5846(5) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.272488 1.606080 0.552955 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3447(4) 1.371(3) 0.5819(4) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.6134(5) 0.260(3) 0.4445(5) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.6355(6) 0.215(3) 0.4025(6) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.618336 0.280804 0.366749 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6852(5) 0.063(4) 0.4164(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.703184 0.032258 0.389365 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7092(4) -0.043(4) 0.4683(5) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.742824 -0.147303 0.475577 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6861(4) -0.004(3) 0.5095(4) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.702558 -0.081298 0.544900 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6372(4) 0.154(3) 0.4965(4) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.6053(5) 0.213(3) 0.5807(5) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.5624(4) 0.341(3) 0.5996(5) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.533362 0.454779 0.576305 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5654(5) 0.293(3) 0.6523(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.538356 0.377348 0.666829 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6089(4) 0.115(3) 0.6856(5) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.6142(4) 0.058(4) 0.7412(5) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.587707 0.134650 0.757224 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6574(5) -0.107(3) 0.7711(5) 0.033(3) Uani 1 1 d . . . . .
H27 H 0.660873 -0.145290 0.808247 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6971(5) -0.223(3) 0.7483(5) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.726372 -0.346545 0.769483 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6931(5) -0.156(3) 0.6946(5) 0.029(2) Uani 1 1 d . . . . .
H29 H 0.720573 -0.225799 0.679494 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6494(4) 0.012(3) 0.6626(4) 0.024(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.436(10) . ?
Ag1 O2 2.426(10) . ?
Ag1 N1 2.298(10) . ?
Ag1 N5 2.237(10) . ?
O1 N9 1.261(15) . ?
O2 N9 1.278(14) . ?
O3 N9 1.220(15) . ?
N1 N2 1.307(13) . ?
N1 C1 1.392(17) . ?
N2 N3 1.361(13) . ?
N3 C6 1.372(16) . ?
N3 C7 1.414(15) . ?
N4 C7 1.326(15) . ?
N4 C15 1.383(14) . ?
N5 N6 1.302(13) . ?
N5 C16 1.408(16) . ?
N6 N7 1.365(13) . ?
N7 C21 1.390(16) . ?
N7 C22 1.408(16) . ?
N8 C22 1.282(15) . ?
N8 C30 1.366(13) . ?
C1 C2 1.360(19) . ?
C1 C6 1.382(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(17) . ?
C7 C8 1.418(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.354(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(17) . ?
C10 C11 1.420(18) . ?
C10 C15 1.398(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(15) . ?
C16 C17 1.374(19) . ?
C16 C21 1.388(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(16) . ?
C22 C23 1.438(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(17) . ?
C25 C26 1.424(16) . ?
C25 C30 1.413(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(16) . ?

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
O2 Ag1 O1 53.2(3) . . ?
N1 Ag1 O1 103.3(4) . . ?
N1 Ag1 O2 124.9(4) . . ?
N5 Ag1 O1 138.4(4) . . ?
N5 Ag1 O2 112.7(4) . . ?
N5 Ag1 N1 113.8(4) . . ?
N9 O1 Ag1 94.3(7) . . ?
N9 O2 Ag1 94.3(7) . . ?
N2 N1 Ag1 122.7(8) . . ?
N2 N1 C1 108.9(9) . . ?
C1 N1 Ag1 128.3(8) . . ?
N1 N2 N3 108.0(9) . . ?
N2 N3 C6 110.4(9) . . ?
N2 N3 C7 119.2(9) . . ?
C6 N3 C7 130.3(10) . . ?
C7 N4 C15 115.9(10) . . ?
N6 N5 Ag1 116.3(7) . . ?
N6 N5 C16 108.6(9) . . ?
C16 N5 Ag1 134.7(8) . . ?
N5 N6 N7 109.0(9) . . ?
N6 N7 C21 109.8(9) . . ?
N6 N7 C22 119.6(9) . . ?
C21 N7 C22 130.6(10) . . ?
C22 N8 C30 117.8(9) . . ?
O1 N9 O2 118.1(11) . . ?
O3 N9 O1 120.9(11) . . ?
O3 N9 O2 120.9(12) . . ?
C2 C1 N1 129.1(12) . . ?
C2 C1 C6 122.9(13) . . ?
C6 C1 N1 108.0(11) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(13) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(12) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(11) . . ?
C6 C5 H5 122.1 . . ?
N3 C6 C1 104.6(11) . . ?
N3 C6 C5 134.8(11) . . ?
C1 C6 C5 120.5(11) . . ?
N3 C7 C8 119.9(10) . . ?
N4 C7 N3 114.8(10) . . ?
N4 C7 C8 125.3(10) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(11) . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 123.5(11) . . ?
C15 C10 C9 117.8(11) . . ?
C15 C10 C11 118.6(11) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(11) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(10) . . ?
C15 C14 H14 120.9 . . ?
N4 C15 C10 123.1(10) . . ?
N4 C15 C14 116.0(10) . . ?
C10 C15 C14 120.8(11) . . ?
C17 C16 N5 128.6(12) . . ?
C17 C16 C21 123.4(12) . . ?
C21 C16 N5 108.0(11) . . ?
C16 C17 H17 122.6 . . ?
C16 C17 C18 114.8(12) . . ?
C18 C17 H17 122.6 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(11) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.5(11) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 122.0 . . ?
C19 C20 C21 116.0(11) . . ?
C21 C20 H20 122.0 . . ?
N7 C21 C20 134.2(11) . . ?
C16 C21 N7 104.5(10) . . ?
C16 C21 C20 121.2(11) . . ?
N7 C22 C23 117.9(10) . . ?
N8 C22 N7 116.7(10) . . ?
N8 C22 C23 125.4(11) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.0(11) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(11) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 122.3(10) . . ?
C30 C25 C24 117.7(11) . . ?
C30 C25 C26 119.9(10) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(10) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(11) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(11) . . ?
C30 C29 H29 119.7 . . ?
N8 C30 C25 122.1(10) . . ?
N8 C30 C29 118.8(10) . . ?
C29 C30 C25 119.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 N9 O2 -3.2(13) . . . . ?
Ag1 O1 N9 O3 179.5(13) . . . . ?
Ag1 O2 N9 O1 3.2(13) . . . . ?
Ag1 O2 N9 O3 -179.5(12) . . . . ?
Ag1 N1 N2 N3 -175.3(7) . . . . ?
Ag1 N1 C1 C2 -4.5(18) . . . . ?
Ag1 N1 C1 C6 175.0(8) . . . . ?
Ag1 N5 N6 N7 -174.3(7) . . . . ?
Ag1 N5 C16 C17 -6.4(19) . . . . ?
Ag1 N5 C16 C21 172.6(9) . . . . ?
N1 N2 N3 C6 -0.7(13) . . . . ?
N1 N2 N3 C7 -178.5(10) . . . . ?
N1 C1 C2 C3 178.5(12) . . . . ?
N1 C1 C6 N3 0.7(12) . . . . ?
N1 C1 C6 C5 -179.3(10) . . . . ?
N2 N1 C1 C2 179.4(12) . . . . ?
N2 N1 C1 C6 -1.1(14) . . . . ?
N2 N3 C6 C1 0.0(12) . . . . ?
N2 N3 C6 C5 180.0(12) . . . . ?
N2 N3 C7 N4 -179.0(10) . . . . ?
N2 N3 C7 C8 1.2(16) . . . . ?
N3 C7 C8 C9 177.7(11) . . . . ?
N4 C7 C8 C9 -2.1(17) . . . . ?
N5 N6 N7 C21 0.4(13) . . . . ?
N5 N6 N7 C22 -178.8(10) . . . . ?
N5 C16 C17 C18 176.6(11) . . . . ?
N5 C16 C21 N7 -0.3(12) . . . . ?
N5 C16 C21 C20 -178.4(10) . . . . ?
N6 N5 C16 C17 -178.5(12) . . . . ?
N6 N5 C16 C21 0.5(13) . . . . ?
N6 N7 C21 C16 -0.1(12) . . . . ?
N6 N7 C21 C20 177.7(12) . . . . ?
N6 N7 C22 N8 -179.3(10) . . . . ?
N6 N7 C22 C23 0.2(15) . . . . ?
N7 C22 C23 C24 178.8(10) . . . . ?
N8 C22 C23 C24 -1.7(18) . . . . ?
C1 N1 N2 N3 1.1(13) . . . . ?
C1 C2 C3 C4 0.6(18) . . . . ?
C2 C1 C6 N3 -179.8(11) . . . . ?
C2 C1 C6 C5 0.2(18) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1.4(18) . . . . ?
C4 C5 C6 N3 -179.1(12) . . . . ?
C4 C5 C6 C1 1.0(16) . . . . ?
C6 N3 C7 N4 3.7(17) . . . . ?
C6 N3 C7 C8 -176.1(11) . . . . ?
C6 C1 C2 C3 -1.0(18) . . . . ?
C7 N3 C6 C1 177.5(11) . . . . ?
C7 N3 C6 C5 -2(2) . . . . ?
C7 N4 C15 C10 -2.1(15) . . . . ?
C7 N4 C15 C14 -179.7(10) . . . . ?
C7 C8 C9 C10 1.6(17) . . . . ?
C8 C9 C10 C11 -178.9(11) . . . . ?
C8 C9 C10 C15 -1.5(17) . . . . ?
C9 C10 C11 C12 178.8(12) . . . . ?
C9 C10 C15 N4 1.7(16) . . . . ?
C9 C10 C15 C14 179.3(10) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C11 C10 C15 N4 179.3(10) . . . . ?
C11 C10 C15 C14 -3.2(16) . . . . ?
C11 C12 C13 C14 -0.5(18) . . . . ?
C12 C13 C14 C15 -1.3(17) . . . . ?
C13 C14 C15 N4 -179.2(10) . . . . ?
C13 C14 C15 C10 3.1(16) . . . . ?
C15 N4 C7 N3 -177.5(9) . . . . ?
C15 N4 C7 C8 2.3(16) . . . . ?
C15 C10 C11 C12 1.4(17) . . . . ?
C16 N5 N6 N7 -0.6(13) . . . . ?
C16 C17 C18 C19 2.3(18) . . . . ?
C17 C16 C21 N7 178.8(11) . . . . ?
C17 C16 C21 C20 0.7(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -1.0(18) . . . . ?
C19 C20 C21 N7 -176.5(12) . . . . ?
C19 C20 C21 C16 1.0(17) . . . . ?
C21 N7 C22 N8 1.6(17) . . . . ?
C21 N7 C22 C23 -178.9(11) . . . . ?
C21 C16 C17 C18 -2.2(17) . . . . ?
C22 N7 C21 C16 179.1(10) . . . . ?
C22 N7 C21 C20 -3(2) . . . . ?
C22 N8 C30 C25 -0.1(16) . . . . ?
C22 N8 C30 C29 178.4(11) . . . . ?
C22 C23 C24 C25 -1.4(17) . . . . ?
C23 C24 C25 C26 179.7(12) . . . . ?
C23 C24 C25 C30 3.5(17) . . . . ?
C24 C25 C26 C27 -178.6(12) . . . . ?
C24 C25 C30 N8 -2.8(17) . . . . ?
C24 C25 C30 C29 178.7(11) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C25 C30 N8 -179.2(11) . . . . ?
C26 C25 C30 C29 2.3(17) . . . . ?
C26 C27 C28 C29 2.5(19) . . . . ?
C27 C28 C29 C30 -2.6(18) . . . . ?
C28 C29 C30 N8 -178.4(11) . . . . ?
C28 C29 C30 C25 0.2(17) . . . . ?
C30 N8 C22 N7 -178.1(10) . . . . ?
C30 N8 C22 C23 2.4(17) . . . . ?
C30 C25 C26 C27 -2.4(19) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id GA171
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.165
_oxdiff_exptl_absorpt_empirical_full_min 0.220
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(4)
2 0.45(4)
