# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_MW_Ltzpz_Ag_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2516767'
loop_
_audit_author_name
_audit_author_address
'Craig Rice'
;University of Huddersfield
United Kingdom
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Ag Cl N5.46 O4.54 S'
_chemical_formula_weight         641.90

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'
Cl Cl 0.1484 0.1585 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.933(4)
_cell_length_b                   16.961(3)
_cell_length_c                   15.528(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.411(12)
_cell_angle_gamma                90
_cell_volume                     5163(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      33.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.011
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27707
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         33.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9789
_reflns_number_gt                7373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+13.0115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9789
_refine_ls_number_parameters     381
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.65033(2) 0.38886(2) 1.01815(2) 0.03837(8) Uani 1 1 d . . . . .
S1 S 0.51359(4) 0.60803(3) 0.88346(5) 0.03107(14) Uani 1 1 d . . . . .
Cl1 Cl 0.76017(4) 0.55613(4) 0.83516(4) 0.03658(14) Uani 1 1 d . . . . .
N4 N 0.33429(10) 0.27003(11) 0.55119(12) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.55560(9) 0.46865(11) 0.92715(12) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.67414(10) 0.51665(11) 1.04355(13) 0.0243(4) Uani 1 1 d . . . . .
N5 N 0.35977(12) 0.28436(13) 0.38284(14) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.31327(10) 0.24410(12) 0.62416(12) 0.0249(4) Uani 1 1 d . . . . .
O3 O 0.81249(13) 0.53692(16) 0.78618(15) 0.0473(5) Uani 1 1 d . . . . .
O2 O 0.7569(9) 0.4920(13) 0.8963(14) 0.080(6) Uani 0.43(3) 1 d . . P A 1
O2' O 0.7825(7) 0.5303(9) 0.9248(4) 0.062(3) Uani 0.57(3) 1 d . . P A 2
C25 C 0.4680(5) 0.0388(5) 0.1548(6) 0.0708(16) Uani 0.540(5) 1 d D U P B 1
O5 O 0.4795(4) -0.0379(3) 0.2139(5) 0.0830(17) Uani 0.540(5) 1 d . U P B 1
C24 C 0.4326(7) 0.0536(7) 0.0640(8) 0.090(2) Uani 0.540(5) 1 d D U P B 1
C2' C 0.4267(7) 0.1255(7) 0.0361(7) 0.0707(19) Uani 0.460(5) 1 d D U P B 2
C1' C 0.4271(8) 0.0522(8) -0.0098(9) 0.091(2) Uani 0.460(5) 1 d D U P B 2
N1' N 0.4362(7) 0.1734(7) 0.0700(7) 0.089(2) Uani 0.460(5) 1 d D U P B 2
C9 C 0.46437(11) 0.38256(12) 0.84635(14) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.63397(11) 0.57153(13) 0.99757(13) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.49392(11) 0.46062(13) 0.87042(13) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.40456(11) 0.37550(13) 0.78356(14) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.383727 0.421425 0.755598 0.026 Uiso 1 1 calc R U . . .
C14 C 0.49488(12) 0.31449(14) 0.88567(16) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.535586 0.318223 0.928062 0.033 Uiso 1 1 calc R U . . .
C18 C 0.33856(12) 0.20556(13) 0.50291(14) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.64813(13) 0.65178(14) 1.00576(16) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.618889 0.689125 0.972222 0.033 Uiso 1 1 calc R U . . .
C6 C 0.57258(11) 0.54310(12) 0.93942(13) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.35877(12) 0.21172(14) 0.41702(15) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.37554(11) 0.30244(13) 0.76187(14) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.32049(15) 0.13794(14) 0.54554(17) 0.0307(5) Uani 1 1 d . . . . .
H17 H 0.319526 0.084961 0.525511 0.037 Uiso 1 1 calc R U . . .
C15 C 0.30912(12) 0.29724(15) 0.69692(16) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.272683 0.278674 0.727685 0.033 Uiso 1 1 calc R U . . .
H15B H 0.296389 0.350529 0.673514 0.033 Uiso 1 1 calc R U . . .
C2 C 0.74641(14) 0.62025(16) 1.11096(18) 0.0322(5) Uani 1 1 d . . . . .
H2 H 0.786111 0.635370 1.151118 0.039 Uiso 1 1 calc R U . . .
C7 C 0.46433(13) 0.53026(14) 0.84109(17) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.421872 0.534876 0.802187 0.033 Uiso 1 1 calc R U . . .
C16 C 0.30449(14) 0.16529(15) 0.62262(16) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.289906 0.134309 0.666761 0.037 Uiso 1 1 calc R U . . .
C3 C 0.70572(14) 0.67644(15) 1.06377(17) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.716712 0.730848 1.070634 0.037 Uiso 1 1 calc R U . . .
C12 C 0.40637(14) 0.23472(15) 0.80204(17) 0.0311(5) Uani 1 1 d . . . . .
H12 H 0.386597 0.184387 0.787609 0.037 Uiso 1 1 calc R U . . .
C1 C 0.72912(13) 0.54166(15) 1.09956(16) 0.0292(5) Uani 1 1 d . . . . .
H1 H 0.757550 0.503537 1.133005 0.035 Uiso 1 1 calc R U . . .
O1 O 0.75950(18) 0.6401(2) 0.8466(3) 0.0789(11) Uani 1 1 d . . . . .
O4 O 0.69481(17) 0.5363(2) 0.7868(3) 0.0967(14) Uani 1 1 d . . . . .
C13 C 0.46602(15) 0.24144(14) 0.86311(19) 0.0338(5) Uani 1 1 d . . . . .
H13 H 0.487398 0.195312 0.889864 0.041 Uiso 1 1 calc R U . . .
C20 C 0.37514(16) 0.14479(18) 0.37306(18) 0.0382(6) Uani 1 1 d . . . . .
H20 H 0.373574 0.094026 0.398473 0.046 Uiso 1 1 calc R U . . .
C23 C 0.37564(16) 0.29082(19) 0.30239(18) 0.0383(6) Uani 1 1 d . . . . .
H23 H 0.374340 0.341574 0.276273 0.046 Uiso 1 1 calc R U . . .
C21 C 0.39377(18) 0.1533(2) 0.2917(2) 0.0451(7) Uani 1 1 d . . . . .
H21 H 0.406329 0.108633 0.261248 0.054 Uiso 1 1 calc R U . . .
C22 C 0.39375(17) 0.2270(2) 0.25602(19) 0.0440(7) Uani 1 1 d . . . . .
H22 H 0.405993 0.234267 0.200207 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.239(2) . ?
Ag1 N4 2.3312(19) 2_656 ?
Ag1 N5 2.379(2) 2_656 ?
Ag1 N2 2.5356(18) . ?
S1 C7 1.704(2) . ?
S1 C6 1.727(2) . ?
Cl1 O4 1.421(3) . ?
Cl1 O3 1.435(3) . ?
Cl1 O1 1.435(3) . ?
Cl1 O2' 1.451(5) . ?
Cl1 O2 1.452(9) . ?
N4 C18 1.337(3) . ?
N4 N3 1.351(3) . ?
N2 C6 1.312(3) . ?
N2 C8 1.384(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.346(3) . ?
N5 C19 1.343(3) . ?
N5 C23 1.347(4) . ?
N3 C16 1.348(3) . ?
N3 C15 1.459(3) . ?
C25 C24 1.480(13) . ?
C25 O5 1.584(12) . ?
O5 O5 1.264(14) 2_655 ?
C2' N1' 0.968(12) . ?
C2' C1' 1.433(14) . ?
C9 C14 1.393(3) . ?
C9 C10 1.402(3) . ?
C9 C8 1.470(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.465(3) . ?
C8 C7 1.361(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C14 C13 1.384(3) . ?
C14 H14 0.9500 . ?
C18 C17 1.403(3) . ?
C18 C19 1.465(3) . ?
C4 C3 1.389(3) . ?
C4 H4 0.9500 . ?
C19 C20 1.393(4) . ?
C11 C12 1.396(3) . ?
C11 C15 1.515(3) . ?
C17 C16 1.374(4) . ?
C17 H17 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 C3 1.374(4) . ?
C2 C1 1.380(4) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C13 H13 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C23 C22 1.384(5) . ?
C23 H23 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 H22 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 N4 151.30(8) . 2_656 ?
N1 Ag1 N5 130.36(7) . 2_656 ?
N4 Ag1 N5 71.81(7) 2_656 2_656 ?
N1 Ag1 N2 72.20(6) . . ?
N4 Ag1 N2 110.54(6) 2_656 . ?
N5 Ag1 N2 128.05(7) 2_656 . ?
C7 S1 C6 89.61(11) . . ?
O4 Cl1 O3 110.6(2) . . ?
O4 Cl1 O1 105.8(2) . . ?
O3 Cl1 O1 108.34(19) . . ?
O4 Cl1 O2' 121.9(7) . . ?
O3 Cl1 O2' 108.3(3) . . ?
O1 Cl1 O2' 100.9(6) . . ?
O4 Cl1 O2 91.3(11) . . ?
O3 Cl1 O2 107.4(5) . . ?
O1 Cl1 O2 131.3(11) . . ?
C18 N4 N3 105.36(18) . . ?
C18 N4 Ag1 114.90(15) . 2_656 ?
N3 N4 Ag1 139.07(15) . 2_656 ?
C6 N2 C8 111.30(18) . . ?
C6 N2 Ag1 106.62(13) . . ?
C8 N2 Ag1 142.08(14) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Ag1 122.94(16) . . ?
C5 N1 Ag1 119.30(15) . . ?
C19 N5 C23 117.6(2) . . ?
C19 N5 Ag1 114.77(16) . 2_656 ?
C23 N5 Ag1 126.89(19) . 2_656 ?
C16 N3 N4 111.5(2) . . ?
C16 N3 C15 126.9(2) . . ?
N4 N3 C15 121.20(19) . . ?
C24 C25 O5 133.2(8) . . ?
O5 O5 C25 121.1(5) 2_655 . ?
N1' C2' C1' 168.4(18) . . ?
C14 C9 C10 118.9(2) . . ?
C14 C9 C8 120.8(2) . . ?
C10 C9 C8 120.33(19) . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 116.75(19) . . ?
C4 C5 C6 120.8(2) . . ?
C7 C8 N2 114.1(2) . . ?
C7 C8 C9 124.5(2) . . ?
N2 C8 C9 121.31(19) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C13 C14 C9 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N4 C18 C17 110.9(2) . . ?
N4 C18 C19 120.5(2) . . ?
C17 C18 C19 128.6(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C6 C5 124.83(19) . . ?
N2 C6 S1 113.97(16) . . ?
C5 C6 S1 121.15(16) . . ?
N5 C19 C20 122.2(2) . . ?
N5 C19 C18 116.8(2) . . ?
C20 C19 C18 121.0(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 C15 119.4(2) . . ?
C12 C11 C15 120.7(2) . . ?
C16 C17 C18 104.8(2) . . ?
C16 C17 H17 127.6 . . ?
C18 C17 H17 127.6 . . ?
N3 C15 C11 112.7(2) . . ?
N3 C15 H15A 109.0 . . ?
C11 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C11 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C8 C7 S1 110.97(17) . . ?
C8 C7 H7 124.5 . . ?
S1 C7 H7 124.5 . . ?
N3 C16 C17 107.5(2) . . ?
N3 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N5 C23 C22 123.1(3) . . ?
N5 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?

_refine_diff_density_max         1.853
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_MW_Ltzpy_Ag2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2516768'
loop_
_audit_author_name
_audit_author_address
'Craig Rice'
;University of Huddersfield
United Kingdom
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17 Ag F3 N5 O3 S2'
_chemical_formula_weight         652.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8934(3)
_cell_length_b                   22.7852(6)
_cell_length_c                   9.4540(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                90
_cell_volume                     2500.99(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26798
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7611
_reflns_number_gt                6905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+2.7259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7611
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.20401(2) 0.11402(2) 0.40612(2) 0.02925(5) Uani 1 1 d . . . . .
S1 S 0.36271(4) 0.30338(2) 0.35212(6) 0.02983(10) Uani 1 1 d . . . . .
S2 S 0.66082(4) 0.40799(3) 0.32702(5) 0.02876(10) Uani 1 1 d . . . . .
F1 F 0.59783(17) 0.42283(10) 0.04749(16) 0.0724(6) Uani 1 1 d . . . . .
F2 F 0.50516(13) 0.35513(9) 0.13027(16) 0.0564(5) Uani 1 1 d . . . . .
F3 F 0.67918(17) 0.34145(10) 0.1070(2) 0.0740(6) Uani 1 1 d . . . . .
N1 N 0.35105(13) 0.12952(7) 0.30100(17) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.25300(12) 0.21908(7) 0.44024(16) 0.0192(3) Uani 1 1 d . . . . .
N3 N -0.08391(13) 0.39694(7) 0.81967(16) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.01953(12) 0.40881(7) 0.90546(16) 0.0198(3) Uani 1 1 d . . . . .
N5 N 0.20006(13) 0.43502(7) 1.12917(17) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.57068(14) 0.44642(9) 0.3498(2) 0.0445(4) Uani 1 1 d . . . . .
O2 O 0.67304(16) 0.35552(10) 0.4125(2) 0.0513(5) Uani 1 1 d . . . . .
O3 O 0.76655(14) 0.43699(10) 0.31901(18) 0.0478(5) Uani 1 1 d . . . . .
C1 C 0.40232(18) 0.08688(10) 0.2394(2) 0.0311(4) Uani 1 1 d . . . . .
H1 H 0.373745 0.047926 0.238876 0.037 Uiso 1 1 calc R U . . .
C2 C 0.49557(19) 0.09774(12) 0.1765(2) 0.0379(5) Uani 1 1 d . . . . .
H2 H 0.528431 0.066960 0.131060 0.045 Uiso 1 1 calc R U . . .
C3 C 0.53953(18) 0.15357(12) 0.1811(2) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.603106 0.161924 0.138462 0.046 Uiso 1 1 calc R U . . .
C4 C 0.49019(17) 0.19763(11) 0.2485(2) 0.0327(4) Uani 1 1 d . . . . .
H4 H 0.521034 0.236246 0.255981 0.039 Uiso 1 1 calc R U . . .
C5 C 0.39455(15) 0.18417(9) 0.30503(19) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.33432(15) 0.23001(8) 0.36984(19) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.26004(17) 0.32005(9) 0.4453(2) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.240322 0.358836 0.467754 0.033 Uiso 1 1 calc R U . . .
C8 C 0.20935(15) 0.27048(8) 0.48396(18) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.11502(15) 0.26958(8) 0.56242(18) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.05764(16) 0.32178(8) 0.58253(19) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.080463 0.357552 0.545425 0.026 Uiso 1 1 calc R U . . .
C11 C -0.03152(15) 0.32209(8) 0.65534(19) 0.0223(3) Uani 1 1 d . . . . .
C12 C -0.06537(16) 0.26977(9) 0.7099(2) 0.0265(4) Uani 1 1 d . . . . .
H12 H -0.126435 0.269704 0.760153 0.032 Uiso 1 1 calc R U . . .
C13 C -0.00987(17) 0.21776(9) 0.6909(2) 0.0265(4) Uani 1 1 d . . . . .
H13 H -0.033325 0.182062 0.727690 0.032 Uiso 1 1 calc R U . . .
C14 C 0.08017(16) 0.21770(8) 0.6181(2) 0.0229(3) Uani 1 1 d . . . . .
H14 H 0.118146 0.181940 0.606200 0.028 Uiso 1 1 calc R U . . .
C15 C -0.09347(17) 0.37881(9) 0.6696(2) 0.0269(4) Uani 1 1 d . . . . .
H15A H -0.061481 0.410114 0.617241 0.032 Uiso 1 1 calc R U . . .
H15B H -0.175935 0.374170 0.622877 0.032 Uiso 1 1 calc R U . . .
C16 C -0.16999(15) 0.40771(9) 0.8884(2) 0.0251(4) Uani 1 1 d . . . . .
H16 H -0.249949 0.402758 0.848931 0.030 Uiso 1 1 calc R U . . .
C17 C -0.12143(15) 0.42711(8) 1.0257(2) 0.0231(3) Uani 1 1 d . . . . .
H17 H -0.159798 0.438356 1.099706 0.028 Uiso 1 1 calc R U . . .
C18 C -0.00250(14) 0.42658(7) 1.03193(18) 0.0183(3) Uani 1 1 d . . . . .
C19 C 0.09335(15) 0.44172(7) 1.15289(19) 0.0202(3) Uani 1 1 d . . . . .
C20 C 0.07305(18) 0.46160(8) 1.2844(2) 0.0266(4) Uani 1 1 d . . . . .
H20 H -0.003189 0.464488 1.299370 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1671(2) 0.47714(9) 1.3933(2) 0.0321(4) Uani 1 1 d . . . . .
H21 H 0.156112 0.490961 1.484158 0.038 Uiso 1 1 calc R U . . .
C22 C 0.27680(19) 0.47217(9) 1.3674(2) 0.0325(4) Uani 1 1 d . . . . .
H22 H 0.342210 0.483432 1.439218 0.039 Uiso 1 1 calc R U . . .
C23 C 0.28949(17) 0.45054(9) 1.2354(2) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.365105 0.446456 1.218882 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6083(2) 0.38050(12) 0.1441(2) 0.0413(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2193(16) . ?
Ag1 N4 2.2535(14) 4_565 ?
Ag1 N5 2.3958(16) 4_565 ?
Ag1 N2 2.4683(15) . ?
S1 C7 1.697(2) . ?
S1 C6 1.7208(19) . ?
S2 O2 1.433(2) . ?
S2 O1 1.4363(18) . ?
S2 O3 1.4369(16) . ?
S2 C24 1.818(2) . ?
F1 C24 1.315(3) . ?
F2 C24 1.337(2) . ?
F3 C24 1.324(3) . ?
N1 C1 1.345(2) . ?
N1 C5 1.346(3) . ?
N2 C6 1.311(2) . ?
N2 C8 1.380(2) . ?
N3 N4 1.346(2) . ?
N3 C16 1.349(2) . ?
N3 C15 1.459(2) . ?
N4 C18 1.341(2) . ?
N5 C23 1.342(2) . ?
N5 C19 1.345(2) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.473(3) . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.473(2) . ?
C9 C14 1.393(2) . ?
C9 C10 1.405(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C15 1.508(2) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.470(2) . ?
C19 C20 1.392(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 H23 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 N4 153.74(6) . 4_565 ?
N1 Ag1 N5 129.51(5) . 4_565 ?
N4 Ag1 N5 71.93(5) 4_565 4_565 ?
N1 Ag1 N2 73.59(5) . . ?
N4 Ag1 N2 115.24(5) 4_565 . ?
N5 Ag1 N2 112.73(5) 4_565 . ?
C7 S1 C6 89.34(9) . . ?
O2 S2 O1 114.32(12) . . ?
O2 S2 O3 115.50(12) . . ?
O1 S2 O3 114.70(12) . . ?
O2 S2 C24 102.76(13) . . ?
O1 S2 C24 103.86(12) . . ?
O3 S2 C24 103.42(10) . . ?
C1 N1 C5 118.24(17) . . ?
C1 N1 Ag1 123.65(15) . . ?
C5 N1 Ag1 118.04(12) . . ?
C6 N2 C8 110.95(15) . . ?
C6 N2 Ag1 107.28(11) . . ?
C8 N2 Ag1 140.23(11) . . ?
N4 N3 C16 111.30(15) . . ?
N4 N3 C15 120.75(15) . . ?
C16 N3 C15 127.81(16) . . ?
C18 N4 N3 105.55(14) . . ?
C18 N4 Ag1 116.46(11) . 4_566 ?
N3 N4 Ag1 135.84(11) . 4_566 ?
C23 N5 C19 117.96(17) . . ?
C23 N5 Ag1 128.15(13) . 4_566 ?
C19 N5 Ag1 113.53(11) . 4_566 ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.29(18) . . ?
N1 C5 C6 116.70(15) . . ?
C4 C5 C6 121.00(19) . . ?
N2 C6 C5 123.72(17) . . ?
N2 C6 S1 114.57(14) . . ?
C5 C6 S1 121.67(13) . . ?
C8 C7 S1 111.26(15) . . ?
C8 C7 H7 124.4 . . ?
S1 C7 H7 124.4 . . ?
C7 C8 N2 113.88(16) . . ?
C7 C8 C9 125.05(17) . . ?
N2 C8 C9 121.06(15) . . ?
C14 C9 C10 118.32(16) . . ?
C14 C9 C8 121.57(16) . . ?
C10 C9 C8 120.12(16) . . ?
C11 C10 C9 121.26(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.62(17) . . ?
C10 C11 C15 119.39(17) . . ?
C12 C11 C15 120.95(17) . . ?
C13 C12 C11 119.95(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.22(18) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.63(17) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N3 C15 C11 113.15(15) . . ?
N3 C15 H15A 108.9 . . ?
C11 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C11 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 107.82(16) . . ?
N3 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
C16 C17 C18 104.51(15) . . ?
C16 C17 H17 127.7 . . ?
C18 C17 H17 127.7 . . ?
N4 C18 C17 110.80(15) . . ?
N4 C18 C19 119.74(15) . . ?
C17 C18 C19 129.47(16) . . ?
N5 C19 C20 122.59(17) . . ?
N5 C19 C18 116.38(15) . . ?
C20 C19 C18 121.03(17) . . ?
C21 C20 C19 118.44(19) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 119.06(19) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 118.78(18) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N5 C23 C22 123.11(19) . . ?
N5 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
F1 C24 F3 106.2(2) . . ?
F1 C24 F2 107.6(2) . . ?
F3 C24 F2 107.9(2) . . ?
F1 C24 S2 111.67(18) . . ?
F3 C24 S2 112.12(19) . . ?
F2 C24 S2 111.13(15) . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.070

