# Supplementary Information (SI) for CrystEngComm.
# 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_MB113
_database_code_depnum_ccdc_archive 'CCDC 2367783'
loop_
_audit_author_name
_audit_author_address
'Jan Janczak'
;Institute of Low Temperature and Structure Research, Polish Academy of ciences, Wroclaw, Poland
Poland
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 Ag N5 S3'
_chemical_formula_sum            'C17 H18 Ag N5 S3'
_chemical_formula_weight         496.41

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

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

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

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

_cell_length_a                   11.839(2)
_cell_length_b                   19.437(3)
_cell_length_c                   8.4998(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.456(16)
_cell_angle_gamma                90
_cell_volume                     1950.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1324
_cell_measurement_theta_min      2.6070
_cell_measurement_theta_max      26.1860

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            34705
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4046
_reflns_number_gt                1803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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+11.1939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4046
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.77263(8) 0.68000(5) 0.35975(11) 0.0451(3) Uani 1 1 d . . . . .
S1 S 0.5741(2) 0.68235(16) 0.4568(3) 0.0409(8) Uani 1 1 d . . . . .
C1 C 0.4895(8) 0.6183(5) 0.3821(12) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.4709(9) 0.5980(5) 0.2310(11) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.3885(12) 0.5456(7) 0.2262(17) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.359535 0.521862 0.137070 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3598(11) 0.5364(6) 0.3737(17) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.306281 0.505522 0.405916 0.066 Uiso 1 1 calc R U . . .
N2 N 0.4240(8) 0.5811(5) 0.4693(11) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.5178(11) 0.6256(7) 0.0952(13) 0.054(4) Uani 1 1 d . . . . .
H41 H 0.499686 0.673685 0.086187 0.080 Uiso 1 1 calc R U . . .
H42 H 0.486720 0.601879 0.002748 0.080 Uiso 1 1 calc R U . . .
H43 H 0.598592 0.619977 0.105254 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4066(10) 0.5919(6) 0.6339(16) 0.053(4) Uani 1 1 d . . . . .
H51 H 0.477984 0.605361 0.688967 0.064 Uiso 1 1 calc R U . . .
H52 H 0.383650 0.548704 0.678935 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3192(10) 0.6455(6) 0.6618(13) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.2053(11) 0.6374(6) 0.6129(14) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.180585 0.597173 0.561997 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1294(9) 0.6883(6) 0.6392(12) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.052882 0.680090 0.612702 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1607(9) 0.7511(5) 0.7030(12) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.2742(10) 0.7596(6) 0.7502(14) 0.051(4) Uani 1 1 d . . . . .
H10 H 0.299382 0.800923 0.795739 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3518(10) 0.7062(7) 0.7299(14) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.427596 0.712592 0.764072 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0760(10) 0.8081(6) 0.7321(13) 0.046(3) Uani 1 1 d . . . . .
H121 H 0.016319 0.789186 0.791137 0.055 Uiso 1 1 calc R U . . .
H122 H 0.114292 0.843472 0.796736 0.055 Uiso 1 1 calc R U . . .
N3 N 0.0258(8) 0.8391(5) 0.5914(11) 0.039(2) Uani 1 1 d . . . . .
C13 C -0.0776(8) 0.8283(5) 0.5232(12) 0.029(3) Uani 1 1 d . . . . .
S2 S -0.1770(3) 0.77076(16) 0.5897(4) 0.0424(8) Uani 1 1 d . . . . .
N4 N -0.0991(9) 0.8741(5) 0.4088(12) 0.045(3) Uani 1 1 d . . . . .
C14 C -0.0033(13) 0.9127(6) 0.3971(16) 0.060(4) Uani 1 1 d . . . . .
H14 H 0.006053 0.947148 0.323372 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0754(11) 0.8919(7) 0.5113(15) 0.052(4) Uani 1 1 d . . . . .
H15 H 0.148096 0.909454 0.531870 0.062 Uiso 1 1 calc R U . . .
C16 C -0.2070(12) 0.8819(7) 0.3109(16) 0.078(5) Uani 1 1 d . . . . .
H161 H -0.235457 0.837308 0.279417 0.118 Uiso 1 1 calc R U . . .
H162 H -0.194476 0.908553 0.218774 0.118 Uiso 1 1 calc R U . . .
H163 H -0.261203 0.904871 0.370803 0.118 Uiso 1 1 calc R U . . .
S3 S 0.8755(3) 0.56260(16) 0.3763(4) 0.0504(9) Uani 1 1 d . . . . .
C17 C 0.7974(13) 0.5335(7) 0.2197(15) 0.057(4) Uani 1 1 d . . . . .
N5 N 0.7451(12) 0.5107(5) 0.1144(13) 0.067(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
Ag S1 2.548(3) . ?
Ag S3 2.585(3) . ?
Ag S2 2.598(3) 4_675 ?
Ag S2 2.667(3) 1_655 ?
S1 C1 1.699(9) . ?
C1 N2 1.316(11) . ?
C1 N1 1.344(11) . ?
N1 C2 1.411(14) . ?
N1 C4 1.421(12) . ?
C2 C3 1.332(15) . ?
C2 H2 0.9300 . ?
C3 N2 1.381(12) . ?
C3 H3 0.9300 . ?
N2 C5 1.453(13) . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?
C5 C6 1.502(14) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 C11 1.365(14) . ?
C6 C7 1.383(13) . ?
C7 C8 1.362(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(12) . ?
C9 C12 1.535(13) . ?
C10 C11 1.400(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.422(12) . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
N3 C13 1.333(11) . ?
N3 C15 1.377(13) . ?
C13 N4 1.328(12) . ?
C13 S2 1.756(10) . ?
N4 C14 1.365(13) . ?
N4 C16 1.482(13) . ?
C14 C15 1.365(15) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H161 0.9600 . ?
C16 H162 0.9600 . ?
C16 H163 0.9600 . ?
S3 C17 1.663(13) . ?
C17 N5 1.135(13) . ?

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
S1 Ag S3 116.12(10) . . ?
S1 Ag S2 124.13(10) . 4_675 ?
S3 Ag S2 103.56(9) . 4_675 ?
S1 Ag S2 84.78(9) . 1_655 ?
S3 Ag S2 117.71(10) . 1_655 ?
S2 Ag S2 110.49(6) 4_675 1_655 ?
C1 S1 Ag 113.5(3) . . ?
N2 C1 N1 108.6(8) . . ?
N2 C1 S1 123.1(7) . . ?
N1 C1 S1 128.1(7) . . ?
C1 N1 C2 106.7(9) . . ?
C1 N1 C4 128.7(9) . . ?
C2 N1 C4 124.5(10) . . ?
C3 C2 N1 108.2(10) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 107.5(11) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C1 N2 C3 110.2(9) . . ?
C1 N2 C5 126.7(9) . . ?
C3 N2 C5 122.4(10) . . ?
N1 C4 H41 109.5 . . ?
N1 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
N1 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
N2 C5 C6 114.1(9) . . ?
N2 C5 H51 108.7 . . ?
C6 C5 H51 108.7 . . ?
N2 C5 H52 108.7 . . ?
C6 C5 H52 108.7 . . ?
H51 C5 H52 107.6 . . ?
C11 C6 C7 117.3(9) . . ?
C11 C6 C5 118.9(10) . . ?
C7 C6 C5 123.7(10) . . ?
C8 C7 C6 121.2(10) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 123.2(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.3(9) . . ?
C10 C9 C12 120.2(8) . . ?
C8 C9 C12 122.3(9) . . ?
C9 C10 C11 120.1(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 121.9(10) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N3 C12 C9 113.9(8) . . ?
N3 C12 H121 108.8 . . ?
C9 C12 H121 108.8 . . ?
N3 C12 H122 108.8 . . ?
C9 C12 H122 108.8 . . ?
H121 C12 H122 107.7 . . ?
C13 N3 C15 108.0(9) . . ?
C13 N3 C12 127.9(9) . . ?
C15 N3 C12 123.8(9) . . ?
N4 C13 N3 110.0(9) . . ?
N4 C13 S2 124.7(8) . . ?
N3 C13 S2 124.9(8) . . ?
C13 S2 Ag 104.9(3) . 4_476 ?
C13 S2 Ag 107.6(3) . 1_455 ?
Ag S2 Ag 146.89(12) 4_476 1_455 ?
C13 N4 C14 107.3(10) . . ?
C13 N4 C16 126.7(10) . . ?
C14 N4 C16 126.0(11) . . ?
C15 C14 N4 108.4(10) . . ?
C15 C14 H14 125.8 . . ?
N4 C14 H14 125.8 . . ?
C14 C15 N3 106.2(10) . . ?
C14 C15 H15 126.9 . . ?
N3 C15 H15 126.9 . . ?
N4 C16 H161 109.5 . . ?
N4 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
N4 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C17 S3 Ag 91.2(4) . . ?
N5 C17 S3 176.7(12) . . ?

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
Ag S1 C1 N2 135.1(7) . . . . ?
Ag S1 C1 N1 -48.5(9) . . . . ?
N2 C1 N1 C2 0.2(11) . . . . ?
S1 C1 N1 C2 -176.7(7) . . . . ?
N2 C1 N1 C4 177.1(10) . . . . ?
S1 C1 N1 C4 0.3(15) . . . . ?
C1 N1 C2 C3 0.8(12) . . . . ?
C4 N1 C2 C3 -176.3(10) . . . . ?
N1 C2 C3 N2 -1.4(13) . . . . ?
N1 C1 N2 C3 -1.1(11) . . . . ?
S1 C1 N2 C3 176.0(7) . . . . ?
N1 C1 N2 C5 -171.0(9) . . . . ?
S1 C1 N2 C5 6.0(14) . . . . ?
C2 C3 N2 C1 1.6(13) . . . . ?
C2 C3 N2 C5 172.0(10) . . . . ?
C1 N2 C5 C6 83.0(13) . . . . ?
C3 N2 C5 C6 -85.8(12) . . . . ?
N2 C5 C6 C11 -110.3(11) . . . . ?
N2 C5 C6 C7 65.1(14) . . . . ?
C11 C6 C7 C8 -3.1(16) . . . . ?
C5 C6 C7 C8 -178.6(10) . . . . ?
C6 C7 C8 C9 5.1(16) . . . . ?
C7 C8 C9 C10 -4.2(15) . . . . ?
C7 C8 C9 C12 179.8(10) . . . . ?
C8 C9 C10 C11 1.5(16) . . . . ?
C12 C9 C10 C11 177.6(10) . . . . ?
C7 C6 C11 C10 0.5(16) . . . . ?
C5 C6 C11 C10 176.2(10) . . . . ?
C9 C10 C11 C6 0.3(17) . . . . ?
C10 C9 C12 N3 114.3(11) . . . . ?
C8 C9 C12 N3 -69.7(12) . . . . ?
C9 C12 N3 C13 103.4(11) . . . . ?
C9 C12 N3 C15 -84.4(12) . . . . ?
C15 N3 C13 N4 -2.9(11) . . . . ?
C12 N3 C13 N4 170.3(9) . . . . ?
C15 N3 C13 S2 -175.5(7) . . . . ?
C12 N3 C13 S2 -2.4(14) . . . . ?
N4 C13 S2 Ag -105.5(7) . . . 4_476 ?
N3 C13 S2 Ag 66.1(8) . . . 4_476 ?
N4 C13 S2 Ag 68.2(8) . . . 1_455 ?
N3 C13 S2 Ag -120.3(7) . . . 1_455 ?
N3 C13 N4 C14 3.3(11) . . . . ?
S2 C13 N4 C14 176.0(7) . . . . ?
N3 C13 N4 C16 -176.2(9) . . . . ?
S2 C13 N4 C16 -3.6(14) . . . . ?
C13 N4 C14 C15 -2.5(12) . . . . ?
C16 N4 C14 C15 177.1(10) . . . . ?
N4 C14 C15 N3 0.7(13) . . . . ?
C13 N3 C15 C14 1.3(12) . . . . ?
C12 N3 C15 C14 -172.2(9) . . . . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_mb102
_database_code_depnum_ccdc_archive 'CCDC 2367789'
loop_
_audit_author_name
_audit_author_address
'Emmanuele Parisi'
;Department of Applied Science and Technology, Politecnico of Turin
Italy
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_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         'C8 H9 Ag N3 O3 S'
_chemical_formula_sum            'C8 H9 Ag N3 O3 S'
_chemical_formula_weight         335.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.4384(4)
_cell_length_b                   7.9869(4)
_cell_length_c                   25.5132(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2127.05(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.3280
_cell_measurement_theta_min      3.4350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45440
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.884
_diffrn_reflns_theta_max         66.884
_diffrn_reflns_theta_min         3.465
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   1.00    9.22    --  -42.89 129.00 149.00   25
  2  ω    -94.00 -69.00   1.00    9.22    --  -42.89 140.00 -37.00   25
  3  ω     66.00  91.00   1.00    9.22    --   42.89 140.00 -37.00   25
  4  ω     30.00  55.00   1.00    9.22    --   42.89-140.00 -96.00   25
  5  ω     34.00  59.00   1.00   36.88    --   92.50-140.00 -96.00   25
  6  ω     95.00 120.00   1.00   36.88    --   92.50 129.00 149.00   25
  7  ω     27.00  82.00   1.00    9.22    --   42.89-125.00-180.00   55
  8  ω     21.00 117.00   1.00    9.22    --   42.89  37.00 150.00   96
  9  ω     58.00 113.00   1.00   36.88    --   92.50 -77.00   0.00   55
 10  ω    133.00 161.00   1.00   36.88    --   92.50 125.00  60.00   28
 11  ω     65.00 143.00   1.00   36.88    --   92.50  30.00-150.00   78
 12  ω     43.00  69.00   1.00   36.88    --   92.50-125.00-180.00   26
 13  ω     63.00 103.00   1.00   36.88    --   92.50  61.00  30.00   40
 14  ω     22.00  48.00   1.00   36.88    --   92.50 -77.00   0.00   26
 15  ω    114.00 139.00   1.00   36.88    --   92.50  61.00  30.00   25
 16  ω     85.00 144.00   1.00   36.88    --   92.50  15.00 -60.00   59
 17  ω     18.00  43.00   1.00   36.88    --   92.50 -87.00  19.43   25
 18  ω     77.00 102.00   1.00   36.88    --   92.50 -87.00  19.43   25
 19  ω     22.00  87.00   1.00   36.88    --   92.50-125.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1312207000
_diffrn_orient_matrix_UB_12      -0.0437196000
_diffrn_orient_matrix_UB_13      -0.0240029000
_diffrn_orient_matrix_UB_21      0.0549184000
_diffrn_orient_matrix_UB_22      -0.0284790000
_diffrn_orient_matrix_UB_23      0.0553284000
_diffrn_orient_matrix_UB_31      -0.0393107000
_diffrn_orient_matrix_UB_32      -0.1857152000
_diffrn_orient_matrix_UB_33      -0.0028516000
_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                1459
_reflns_number_total             1887
_reflns_odcompleteness_completeness 99.37
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.042
_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)+(0.0434P)²+1.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H00A), C7(H00B), C4(H00E), C3(H00F)
2.c Idealised Me refined as rotating group:
 C2(H00G,H00H,H00I)
;
_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
Ag01 Ag 0.38554(4) 0.79333(5) 0.41153(2) 0.05061(18) Uani 1 1 d . . . . .
S002 S 0.19891(12) 0.99101(16) 0.42070(5) 0.0428(3) Uani 1 1 d . . . . .
N003 N -0.0053(3) 0.8017(4) 0.38774(15) 0.0294(8) Uani 1 1 d . . . . .
O004 O 0.6383(4) 0.6549(5) 0.38636(15) 0.0551(10) Uani 1 1 d . . . . .
N005 N 0.1211(4) 0.8699(5) 0.32481(16) 0.0365(9) Uani 1 1 d . . . . .
O006 O 0.6669(4) 0.6343(7) 0.30346(16) 0.0670(13) Uani 1 1 d . . . . .
O007 O 0.5031(4) 0.7654(6) 0.33240(17) 0.0669(12) Uani 1 1 d . . . . .
N008 N 0.6049(4) 0.6839(6) 0.34067(16) 0.0408(10) Uani 1 1 d . . . . .
C009 C -0.0321(4) 0.6429(5) 0.47046(17) 0.0289(9) Uani 1 1 d . . . . .
C00A C 0.0570(5) 0.6517(6) 0.51057(19) 0.0340(10) Uani 1 1 d . . . . .
H00A H 0.096509 0.753404 0.517917 0.041 Uiso 1 1 calc R U . . .
C00B C -0.0883(5) 0.4889(6) 0.45992(18) 0.0342(10) Uani 1 1 d . . . . .
H00B H -0.147526 0.479756 0.432843 0.041 Uiso 1 1 calc R U . . .
C00C C -0.0670(5) 0.7957(6) 0.43962(19) 0.0362(11) Uani 1 1 d . . . . .
H00C H -0.159229 0.798651 0.435039 0.043 Uiso 1 1 calc R U . . .
H00D H -0.042458 0.894398 0.459372 0.043 Uiso 1 1 calc R U . . .
C00D C 0.1033(4) 0.8872(6) 0.37656(19) 0.0329(10) Uani 1 1 d . . . . .
C00E C -0.0541(5) 0.7317(6) 0.34296(19) 0.0396(11) Uani 1 1 d . . . . .
H00E H -0.127828 0.666856 0.340396 0.048 Uiso 1 1 calc R U . . .
C00F C 0.0238(5) 0.7738(7) 0.30384(19) 0.0427(12) Uani 1 1 d . . . . .
H00F H 0.014376 0.744050 0.268815 0.051 Uiso 1 1 calc R U . . .
C00G C 0.2213(6) 0.9513(8) 0.2940(2) 0.0571(16) Uani 1 1 d . . . . .
H00G H 0.210313 1.070526 0.295508 0.086 Uiso 1 1 calc R U . . .
H00H H 0.215780 0.914753 0.258191 0.086 Uiso 1 1 calc R U . . .
H00I H 0.303742 0.922072 0.307942 0.086 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
Ag01 S002 2.5811(14) 8_655 ?
Ag01 S002 2.5185(13) . ?
Ag01 O007 2.373(4) . ?
S002 C00D 1.718(5) . ?
N003 C00C 1.473(6) . ?
N003 C00D 1.354(6) . ?
N003 C00E 1.370(6) . ?
O004 N008 1.239(6) . ?
N005 C00D 1.341(6) . ?
N005 C00F 1.381(7) . ?
N005 C00G 1.462(7) . ?
O006 N008 1.215(6) . ?
O007 N008 1.264(6) . ?
C009 C00A 1.384(7) . ?
C009 C00B 1.389(7) . ?
C009 C00C 1.497(7) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.391(7) 5_566 ?
C00B H00B 0.9300 . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.330(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?

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
S002 Ag01 S002 108.29(2) . 8_655 ?
O007 Ag01 S002 99.54(12) . 8_655 ?
O007 Ag01 S002 122.54(11) . . ?
Ag01 S002 Ag01 147.38(6) . 8_665 ?
C00D S002 Ag01 101.16(16) . 8_665 ?
C00D S002 Ag01 94.94(16) . . ?
C00D N003 C00C 124.9(4) . . ?
C00D N003 C00E 110.0(4) . . ?
C00E N003 C00C 125.0(4) . . ?
C00D N005 C00F 109.7(4) . . ?
C00D N005 C00G 125.7(5) . . ?
C00F N005 C00G 124.4(4) . . ?
N008 O007 Ag01 109.9(3) . . ?
O004 N008 O007 119.4(5) . . ?
O006 N008 O004 121.6(5) . . ?
O006 N008 O007 119.0(5) . . ?
C00A C009 C00B 118.2(4) . . ?
C00A C009 C00C 120.7(4) . . ?
C00B C009 C00C 121.1(4) . . ?
C009 C00A H00A 119.4 . . ?
C009 C00A C00B 121.1(4) . 5_566 ?
C00B C00A H00A 119.4 5_566 . ?
C009 C00B C00A 120.7(4) . 5_566 ?
C009 C00B H00B 119.6 . . ?
C00A C00B H00B 119.6 5_566 . ?
N003 C00C C009 113.1(4) . . ?
N003 C00C H00C 109.0 . . ?
N003 C00C H00D 109.0 . . ?
C009 C00C H00C 109.0 . . ?
C009 C00C H00D 109.0 . . ?
H00C C00C H00D 107.8 . . ?
N003 C00D S002 126.3(4) . . ?
N005 C00D S002 127.9(4) . . ?
N005 C00D N003 105.8(4) . . ?
N003 C00E H00E 126.4 . . ?
C00F C00E N003 107.2(4) . . ?
C00F C00E H00E 126.4 . . ?
N005 C00F H00F 126.3 . . ?
C00E C00F N005 107.4(4) . . ?
C00E C00F H00F 126.3 . . ?
N005 C00G H00G 109.5 . . ?
N005 C00G H00H 109.5 . . ?
N005 C00G H00I 109.5 . . ?
H00G C00G H00H 109.5 . . ?
H00G C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 S002 C00D N003 -96.6(4) 8_665 . . . ?
Ag01 S002 C00D N003 111.9(4) . . . . ?
Ag01 S002 C00D N005 85.2(4) 8_665 . . . ?
Ag01 S002 C00D N005 -66.3(4) . . . . ?
Ag01 O007 N008 O004 -10.9(6) . . . . ?
Ag01 O007 N008 O006 168.4(4) . . . . ?
N003 C00E C00F N005 0.2(6) . . . . ?
C00A C009 C00B C00A 0.9(7) . . . 5_566 ?
C00A C009 C00C N003 102.3(5) . . . . ?
C00B C009 C00A C00B -0.9(7) . . . 5_566 ?
C00B C009 C00C N003 -78.0(5) . . . . ?
C00C N003 C00D S002 5.9(6) . . . . ?
C00C N003 C00D N005 -175.6(4) . . . . ?
C00C N003 C00E C00F 175.5(4) . . . . ?
C00C C009 C00A C00B 178.8(4) . . . 5_566 ?
C00C C009 C00B C00A -178.8(4) . . . 5_566 ?
C00D N003 C00C C009 -97.1(5) . . . . ?
C00D N003 C00E C00F -0.2(6) . . . . ?
C00D N005 C00F C00E -0.1(6) . . . . ?
C00E N003 C00C C009 87.8(6) . . . . ?
C00E N003 C00D S002 -178.4(4) . . . . ?
C00E N003 C00D N005 0.1(5) . . . . ?
C00F N005 C00D S002 178.5(4) . . . . ?
C00F N005 C00D N003 0.0(5) . . . . ?
C00G N005 C00D S002 -6.4(7) . . . . ?
C00G N005 C00D N003 175.1(5) . . . . ?
C00G N005 C00F C00E -175.3(5) . . . . ?

_olex2_date_sample_data_collection 2023-09-21
_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 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_MB114_RT
_database_code_depnum_ccdc_archive 'CCDC 2367786'
loop_
_audit_author_name
_audit_author_address
'Jan Janczak'
;Institute of Low Temperature and Structure Research, Polish Academy of ciences, Wroclaw, Poland
Poland
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Ag N4 S2, F6 P, C2 H3 N'
_chemical_formula_sum            'C18 H21 Ag F6 N5 P S2'
_chemical_formula_weight         624.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9221(7)
_cell_length_b                   9.1495(9)
_cell_length_c                   15.5032(19)
_cell_angle_alpha                99.962(9)
_cell_angle_beta                 105.877(9)
_cell_angle_gamma                92.806(7)
_cell_volume                     1192.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1565
_cell_measurement_theta_min      3.0730
_cell_measurement_theta_max      24.6330

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            18660
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5295
_reflns_number_gt                1541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5295
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3091
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT026_MB114_RT            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check 
RESPONSE: 
The crystals have the form of very thin needles and are 
diffracting very poor X-rays
;
_vrf_PLAT112_MB114_RT            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       a/2         96 %Fit  
RESPONSE: 
Several reflections are observed which break this symmetry element.
;
# end Validation Reply Form

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 0.25104(13) 1.00350(12) 0.49762(6) 0.0845(3) Uani 1 1 d . . . . .
S1 S 0.3855(3) 0.9599(3) 0.38378(15) 0.0680(8) Uani 1 1 d . . . . .
C1 C 0.2601(10) 0.8187(10) 0.3031(6) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.1397(9) 0.8422(8) 0.2334(5) 0.0406(19) Uani 1 1 d . . . . .
C2 C 0.0680(12) 0.7098(12) 0.1847(6) 0.064(3) Uani 1 1 d . . . . .
H2 H -0.020706 0.694670 0.134528 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1469(11) 0.6009(11) 0.2210(5) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.123790 0.498495 0.200373 0.070 Uiso 1 1 calc R U . . .
N2 N 0.2708(7) 0.6746(9) 0.2964(4) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.0941(10) 0.9823(10) 0.2154(5) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.019019 1.013100 0.247134 0.100 Uiso 1 1 calc R U . . .
H4B H 0.048056 0.974335 0.150869 0.100 Uiso 1 1 calc R U . . .
H15C H 0.184339 1.054594 0.235955 0.100 Uiso 1 1 calc R U . . .
C5 C 0.3839(9) 0.5993(10) 0.3574(5) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.477381 0.667385 0.388332 0.067 Uiso 1 1 calc R U . . .
H5B H 0.413773 0.514169 0.321353 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3153(10) 0.5461(11) 0.4292(6) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.2290(10) 0.4105(11) 0.4103(6) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.212609 0.349380 0.353269 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1648(10) 0.3613(10) 0.4743(6) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.109332 0.267388 0.460504 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1837(10) 0.4510(13) 0.5565(6) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.2754(11) 0.5916(12) 0.5771(6) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.297156 0.652250 0.634690 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3317(10) 0.6364(9) 0.5092(5) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.382187 0.731957 0.520129 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1165(9) 0.4037(10) 0.6263(5) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.079500 0.489459 0.657530 0.061 Uiso 1 1 calc R U . . .
H12B H 0.026789 0.330853 0.595583 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2270(8) 0.3392(10) 0.6941(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.2316(10) 0.1897(12) 0.6902(6) 0.047(3) Uani 1 1 d . . . . .
S2 S 0.1164(3) 0.0466(3) 0.61209(15) 0.0662(8) Uani 1 1 d . . . . .
N4 N 0.3489(9) 0.1792(10) 0.7668(5) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.4136(10) 0.3159(14) 0.8155(6) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.493894 0.337196 0.870088 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3384(11) 0.4144(12) 0.7692(6) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.359295 0.517590 0.785902 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4004(10) 0.0368(9) 0.7940(6) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.310121 -0.031949 0.784898 0.102 Uiso 1 1 calc R U . . .
H16B H 0.459767 0.056425 0.857350 0.102 Uiso 1 1 calc R U . . .
H16C H 0.464348 -0.005577 0.757394 0.102 Uiso 1 1 calc R U . . .
N5 N 0.8914(11) 1.2851(11) 1.2099(5) 0.095(3) Uani 1 1 d . . . . .
C17 C 0.8406(12) 1.2704(13) 1.1298(10) 0.089(4) Uani 1 1 d . . . . .
C18 C 0.7931(14) 1.2578(13) 1.0370(7) 0.108(4) Uani 1 1 d . . . . .
H18A H 0.856330 1.192812 1.010153 0.162 Uiso 1 1 calc R U . . .
H18B H 0.804141 1.354437 1.021999 0.162 Uiso 1 1 calc R U . . .
H18C H 0.685273 1.217196 1.013741 0.162 Uiso 1 1 calc R U . . .
P1 P 0.6947(3) 0.7470(3) 0.9391(2) 0.0654(8) Uani 1 1 d . . . . .
F1 F 0.7410(8) 0.7967(9) 1.0468(4) 0.155(3) Uani 1 1 d . . . . .
F2 F 0.6450(11) 0.7006(11) 0.8348(5) 0.197(4) Uani 1 1 d . . . . .
F3 F 0.8256(15) 0.6324(16) 0.9643(8) 0.113(4) Uiso 0.5 1 d . . P A -1
F4 F 0.5817(18) 0.8679(19) 0.9363(9) 0.128(5) Uiso 0.5 1 d . . P A -1
F5 F 0.8362(18) 0.8766(19) 0.9500(10) 0.143(5) Uiso 0.5 1 d . . P A -1
F6 F 0.5757(17) 0.6184(17) 0.9517(8) 0.119(4) Uiso 0.5 1 d . . P A -1
F33 F 0.6986(16) 0.9174(14) 0.9226(7) 0.100(4) Uiso 0.5 1 d . . P A -2
F34 F 0.682(2) 0.576(2) 0.9293(12) 0.185(7) Uiso 0.5 1 d . . P A -2
F35 F 0.8594(16) 0.746(2) 0.9307(9) 0.136(5) Uiso 0.5 1 d . . P A -2
F36 F 0.5188(18) 0.745(2) 0.9339(10) 0.148(5) Uiso 0.5 1 d . . P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.382(2) . ?
Ag1 S2 2.391(2) 1_565 ?
S1 C1 1.737(9) . ?
C1 N2 1.315(9) . ?
C1 N1 1.356(9) . ?
N1 C2 1.338(10) . ?
N1 C4 1.414(10) . ?
C2 C3 1.361(11) . ?
C2 H2 0.9300 . ?
C3 N2 1.410(9) . ?
C3 H3 0.9300 . ?
N2 C5 1.469(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H15C 0.9600 . ?
C5 C6 1.543(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.334(9) . ?
C6 C7 1.370(11) . ?
C7 C8 1.399(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(13) . ?
C9 C12 1.486(10) . ?
C10 C11 1.395(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.460(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N3 C15 1.357(10) . ?
N3 C13 1.361(10) . ?
C13 N4 1.373(9) . ?
C13 S2 1.696(10) . ?
N4 C14 1.354(11) . ?
N4 C16 1.493(9) . ?
C14 C15 1.340(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N5 C17 1.180(12) . ?
C17 C18 1.366(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
P1 F35 1.511(14) . ?
P1 F2 1.530(7) . ?
P1 F4 1.531(13) . ?
P1 F34 1.540(19) . ?
P1 F36 1.548(15) . ?
P1 F1 1.584(6) . ?
P1 F6 1.620(14) . ?
P1 F3 1.622(13) . ?
P1 F33 1.623(12) . ?
P1 F5 1.642(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
S1 Ag1 S2 179.82(12) . 1_565 ?
C1 S1 Ag1 101.5(3) . . ?
N2 C1 N1 109.3(8) . . ?
N2 C1 S1 126.3(8) . . ?
N1 C1 S1 124.3(7) . . ?
C2 N1 C1 108.5(7) . . ?
C2 N1 C4 125.2(8) . . ?
C1 N1 C4 126.3(8) . . ?
N1 C2 C3 108.3(8) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C2 C3 N2 106.3(9) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C1 N2 C3 107.5(7) . . ?
C1 N2 C5 127.7(9) . . ?
C3 N2 C5 124.7(9) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H15C 109.5 . . ?
H4A C4 H15C 109.5 . . ?
H4B C4 H15C 109.5 . . ?
N2 C5 C6 111.7(6) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 118.8(9) . . ?
C11 C6 C5 119.9(10) . . ?
C7 C6 C5 121.1(8) . . ?
C6 C7 C8 121.8(9) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 119.7(10) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.7(9) . . ?
C8 C9 C12 121.5(11) . . ?
C10 C9 C12 119.8(10) . . ?
C11 C10 C9 118.7(9) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C6 C11 C10 121.9(10) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N3 C12 C9 113.8(6) . . ?
N3 C12 H12A 108.8 . . ?
C9 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C9 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C15 N3 C13 109.6(8) . . ?
C15 N3 C12 126.8(9) . . ?
C13 N3 C12 123.6(8) . . ?
N3 C13 N4 104.2(8) . . ?
N3 C13 S2 129.0(8) . . ?
N4 C13 S2 126.8(9) . . ?
C13 S2 Ag1 102.9(3) . 1_545 ?
C14 N4 C13 111.1(8) . . ?
C14 N4 C16 123.6(8) . . ?
C13 N4 C16 125.2(10) . . ?
C15 C14 N4 106.1(8) . . ?
C15 C14 H14 126.9 . . ?
N4 C14 H14 126.9 . . ?
C14 C15 N3 108.9(10) . . ?
C14 C15 H15 125.5 . . ?
N3 C15 H15 125.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 175.5(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F35 P1 F2 84.7(6) . . ?
F2 P1 F4 92.3(6) . . ?
F35 P1 F34 90.0(10) . . ?
F2 P1 F34 80.1(8) . . ?
F35 P1 F36 172.6(8) . . ?
F2 P1 F36 87.9(7) . . ?
F34 P1 F36 89.6(9) . . ?
F35 P1 F1 97.0(6) . . ?
F2 P1 F1 178.3(5) . . ?
F4 P1 F1 86.1(6) . . ?
F34 P1 F1 100.4(7) . . ?
F36 P1 F1 90.4(6) . . ?
F2 P1 F6 93.6(6) . . ?
F4 P1 F6 95.7(8) . . ?
F1 P1 F6 85.8(5) . . ?
F2 P1 F3 99.4(6) . . ?
F4 P1 F3 168.2(7) . . ?
F1 P1 F3 82.2(5) . . ?
F6 P1 F3 84.5(7) . . ?
F35 P1 F33 87.8(8) . . ?
F2 P1 F33 86.0(6) . . ?
F34 P1 F33 166.1(8) . . ?
F36 P1 F33 90.8(8) . . ?
F1 P1 F33 93.4(5) . . ?
F2 P1 F5 98.3(6) . . ?
F4 P1 F5 88.6(8) . . ?
F1 P1 F5 82.5(6) . . ?
F6 P1 F5 167.2(7) . . ?
F3 P1 F5 88.8(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 S1 C1 N2 -94.8(7) . . . . ?
Ag1 S1 C1 N1 89.3(6) . . . . ?
N2 C1 N1 C2 3.5(9) . . . . ?
S1 C1 N1 C2 180.0(7) . . . . ?
N2 C1 N1 C4 -177.8(7) . . . . ?
S1 C1 N1 C4 -1.3(11) . . . . ?
C1 N1 C2 C3 -2.6(10) . . . . ?
C4 N1 C2 C3 178.6(7) . . . . ?
N1 C2 C3 N2 0.9(10) . . . . ?
N1 C1 N2 C3 -2.8(9) . . . . ?
S1 C1 N2 C3 -179.2(5) . . . . ?
N1 C1 N2 C5 -179.8(6) . . . . ?
S1 C1 N2 C5 3.8(12) . . . . ?
C2 C3 N2 C1 1.2(10) . . . . ?
C2 C3 N2 C5 178.3(7) . . . . ?
C1 N2 C5 C6 96.5(10) . . . . ?
C3 N2 C5 C6 -80.0(9) . . . . ?
N2 C5 C6 C11 -89.5(9) . . . . ?
N2 C5 C6 C7 86.4(10) . . . . ?
C11 C6 C7 C8 -3.4(12) . . . . ?
C5 C6 C7 C8 -179.4(7) . . . . ?
C6 C7 C8 C9 2.0(12) . . . . ?
C7 C8 C9 C10 -2.8(11) . . . . ?
C7 C8 C9 C12 179.5(7) . . . . ?
C8 C9 C10 C11 4.9(11) . . . . ?
C12 C9 C10 C11 -177.3(7) . . . . ?
C7 C6 C11 C10 5.7(12) . . . . ?
C5 C6 C11 C10 -178.3(7) . . . . ?
C9 C10 C11 C6 -6.6(12) . . . . ?
C8 C9 C12 N3 96.0(9) . . . . ?
C10 C9 C12 N3 -81.7(10) . . . . ?
C9 C12 N3 C15 81.2(10) . . . . ?
C9 C12 N3 C13 -99.0(10) . . . . ?
C15 N3 C13 N4 0.8(9) . . . . ?
C12 N3 C13 N4 -179.0(6) . . . . ?
C15 N3 C13 S2 178.7(6) . . . . ?
C12 N3 C13 S2 -1.1(12) . . . . ?
N3 C13 S2 Ag1 88.5(8) . . . 1_545 ?
N4 C13 S2 Ag1 -94.0(7) . . . 1_545 ?
N3 C13 N4 C14 0.0(9) . . . . ?
S2 C13 N4 C14 -178.0(6) . . . . ?
N3 C13 N4 C16 180.0(7) . . . . ?
S2 C13 N4 C16 2.0(11) . . . . ?
C13 N4 C14 C15 -0.8(9) . . . . ?
C16 N4 C14 C15 179.3(7) . . . . ?
N4 C14 C15 N3 1.2(9) . . . . ?
C13 N3 C15 C14 -1.3(10) . . . . ?
C12 N3 C15 C14 178.5(7) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_MB112_RT
_database_code_depnum_ccdc_archive 'CCDC 2367787'
loop_
_audit_author_name
_audit_author_address
'Jan Janczak'
;Institute of Low Temperature and Structure Research, Polish Academy of ciences, Wroclaw, Poland
Poland
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Ag N4 S2, B F4, C2 H3 N'
_chemical_formula_sum            'C18 H21 Ag B F4 N5 S2'
_chemical_formula_weight         566.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7606(4)
_cell_length_b                   9.1372(4)
_cell_length_c                   14.8333(9)
_cell_angle_alpha                100.491(4)
_cell_angle_beta                 106.509(5)
_cell_angle_gamma                92.957(4)
_cell_volume                     1112.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1012
_cell_measurement_theta_min      3.1170
_cell_measurement_theta_max      26.6310

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    1.142
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            23593
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         27.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4939
_reflns_number_gt                2054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4939
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.75254(6) 0.00422(5) 0.49684(4) 0.0843(2) Uani 1 1 d . . . . .
S1 S 0.62106(15) 0.04510(16) 0.61823(10) 0.0667(4) Uani 1 1 d . . . . .
C1 C 0.7389(5) 0.1928(6) 0.7031(3) 0.0440(12) Uani 1 1 d . . . . .
N1 N 0.8538(5) 0.1851(5) 0.7833(3) 0.0505(11) Uani 1 1 d . . . . .
C2 C 0.9178(6) 0.3248(6) 0.8325(4) 0.0568(14) Uani 1 1 d . . . . .
H2 H 1.000579 0.349432 0.889925 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8400(6) 0.4205(6) 0.7833(4) 0.0544(14) Uani 1 1 d . . . . .
H3 H 0.858066 0.524408 0.800934 0.065 Uiso 1 1 calc R U . . .
N2 N 0.7289(4) 0.3399(5) 0.7026(3) 0.0456(10) Uani 1 1 d . . . . .
C4 C 0.9038(6) 0.0441(6) 0.8123(4) 0.0723(17) Uani 1 1 d . . . . .
H41 H 0.822028 -0.036726 0.777582 0.108 Uiso 1 1 calc R U . . .
H42 H 0.920058 0.053843 0.879998 0.108 Uiso 1 1 calc R U . . .
H43 H 1.001912 0.023773 0.798143 0.108 Uiso 1 1 calc R U . . .
C5 C 0.6152(6) 0.4007(6) 0.6297(4) 0.0637(16) Uani 1 1 d . . . . .
H51 H 0.574093 0.485367 0.661359 0.076 Uiso 1 1 calc R U . . .
H52 H 0.525632 0.324996 0.595801 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6874(6) 0.4505(6) 0.5581(4) 0.0516(14) Uani 1 1 d . . . . .
C7 C 0.7733(6) 0.5905(6) 0.5785(4) 0.0553(14) Uani 1 1 d . . . . .
H7 H 0.786490 0.654002 0.637445 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8398(6) 0.6378(6) 0.5129(4) 0.0544(14) Uani 1 1 d . . . . .
H8 H 0.898831 0.731248 0.528527 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8183(5) 0.5458(6) 0.4244(4) 0.0449(12) Uani 1 1 d . . . . .
C10 C 0.7315(6) 0.4055(6) 0.4025(4) 0.0566(14) Uani 1 1 d . . . . .
H10 H 0.716315 0.342891 0.343021 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6678(6) 0.3592(6) 0.4693(4) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.610654 0.264927 0.454253 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8828(6) 0.5971(6) 0.3501(4) 0.0564(14) Uani 1 1 d . . . . .
H12A H 0.977758 0.667489 0.382424 0.068 Uiso 1 1 calc R U . . .
H12B H 0.914281 0.511596 0.313028 0.068 Uiso 1 1 calc R U . . .
N3 N 0.7657(4) 0.6690(4) 0.2841(3) 0.0443(10) Uani 1 1 d . . . . .
C13 C 0.7573(5) 0.8175(5) 0.2928(4) 0.0422(12) Uani 1 1 d . . . . .
S2 S 0.88417(15) 0.95836(15) 0.37505(10) 0.0641(4) Uani 1 1 d . . . . .
N4 N 0.6326(5) 0.8334(4) 0.2195(3) 0.0468(10) Uani 1 1 d . . . . .
C14 C 0.5608(6) 0.6959(7) 0.1690(4) 0.0632(15) Uani 1 1 d . . . . .
H14 H 0.469656 0.677121 0.115959 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6420(7) 0.5929(6) 0.2077(4) 0.0600(15) Uani 1 1 d . . . . .
H15 H 0.619580 0.489533 0.187089 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5810(6) 0.9755(6) 0.1975(4) 0.0706(16) Uani 1 1 d . . . . .
H16A H 0.559506 1.034061 0.252364 0.106 Uiso 1 1 calc R U . . .
H16B H 0.485479 0.956856 0.143786 0.106 Uiso 1 1 calc R U . . .
H16C H 0.664009 1.029214 0.182061 0.106 Uiso 1 1 calc R U . . .
N5 N 0.3783(9) 0.2719(7) 0.2075(6) 0.112(2) Uani 1 1 d . . . . .
C17 C 0.3506(9) 0.2602(8) 0.1295(7) 0.083(2) Uani 1 1 d . . . . .
C18 C 0.3130(10) 0.2438(11) 0.0347(6) 0.144(3) Uani 1 1 d . . . . .
H18A H 0.252957 0.147756 0.004652 0.216 Uiso 1 1 calc R U . . .
H18B H 0.409194 0.250402 0.016251 0.216 Uiso 1 1 calc R U . . .
H18C H 0.249512 0.321257 0.014752 0.216 Uiso 1 1 calc R U . . .
B1 B -0.1803(11) 0.2588(9) 0.0731(7) 0.077(2) Uani 1 1 d . . . . .
F1 F -0.1688(7) 0.2796(5) 0.1644(4) 0.161(2) Uani 1 1 d . . . . .
F2 F -0.2271(8) 0.3790(7) 0.0384(4) 0.207(3) Uani 1 1 d . . . . .
F3 F -0.0436(6) 0.2468(9) 0.0626(5) 0.228(3) Uani 1 1 d . . . . .
F4 F -0.2712(9) 0.1434(8) 0.0199(5) 0.261(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
Ag1 S1 2.3848(15) . ?
Ag1 S2 2.3931(15) 1_545 ?
S1 C1 1.724(5) . ?
C1 N1 1.338(6) . ?
C1 N2 1.352(5) . ?
N1 C2 1.354(6) . ?
N1 C4 1.480(6) . ?
C2 C3 1.331(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.366(6) . ?
C3 H3 0.9300 . ?
N2 C5 1.460(6) . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?
C5 C6 1.505(7) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 C11 1.384(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(6) . ?
C9 C12 1.507(7) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.475(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N3 C13 1.347(5) . ?
N3 C15 1.372(6) . ?
C13 N4 1.340(6) . ?
C13 S2 1.700(5) . ?
N4 C14 1.358(6) . ?
N4 C16 1.459(6) . ?
C14 C15 1.325(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N5 C17 1.096(9) . ?
C17 C18 1.327(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 F3 1.258(8) . ?
B1 F4 1.274(8) . ?
B1 F1 1.306(9) . ?
B1 F2 1.331(9) . ?

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
S1 Ag1 S2 178.94(6) . 1_545 ?
C1 S1 Ag1 104.03(15) . . ?
N1 C1 N2 106.8(4) . . ?
N1 C1 S1 127.0(4) . . ?
N2 C1 S1 126.2(4) . . ?
C1 N1 C2 109.8(4) . . ?
C1 N1 C4 124.7(5) . . ?
C2 N1 C4 125.6(5) . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C1 N2 C3 108.0(4) . . ?
C1 N2 C5 125.6(5) . . ?
C3 N2 C5 126.3(5) . . ?
N1 C4 H41 109.5 . . ?
N1 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
N1 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
N2 C5 C6 113.2(4) . . ?
N2 C5 H51 108.9 . . ?
C6 C5 H51 108.9 . . ?
N2 C5 H52 108.9 . . ?
C6 C5 H52 108.9 . . ?
H51 C5 H52 107.7 . . ?
C11 C6 C7 118.0(5) . . ?
C11 C6 C5 121.1(5) . . ?
C7 C6 C5 120.9(5) . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 C12 121.0(5) . . ?
C10 C9 C12 119.5(5) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 121.3(5) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
N3 C12 C9 112.9(4) . . ?
N3 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 N3 C15 109.7(4) . . ?
C13 N3 C12 125.7(4) . . ?
C15 N3 C12 124.4(4) . . ?
N4 C13 N3 106.0(4) . . ?
N4 C13 S2 126.2(4) . . ?
N3 C13 S2 127.7(4) . . ?
C13 S2 Ag1 101.74(15) . 1_565 ?
C13 N4 C14 109.2(4) . . ?
C13 N4 C16 125.6(4) . . ?
C14 N4 C16 125.2(4) . . ?
C15 C14 N4 108.7(5) . . ?
C15 C14 H14 125.6 . . ?
N4 C14 H14 125.6 . . ?
C14 C15 N3 106.3(5) . . ?
C14 C15 H15 126.9 . . ?
N3 C15 H15 126.9 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 178.3(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 B1 F4 106.9(8) . . ?
F3 B1 F1 109.4(8) . . ?
F4 B1 F1 115.6(8) . . ?
F3 B1 F2 104.7(8) . . ?
F4 B1 F2 109.0(8) . . ?
F1 B1 F2 110.6(7) . . ?

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 S1 C1 N1 -96.6(4) . . . . ?
Ag1 S1 C1 N2 85.7(4) . . . . ?
N2 C1 N1 C2 -0.9(5) . . . . ?
S1 C1 N1 C2 -178.9(3) . . . . ?
N2 C1 N1 C4 179.9(4) . . . . ?
S1 C1 N1 C4 1.9(7) . . . . ?
C1 N1 C2 C3 1.1(6) . . . . ?
C4 N1 C2 C3 -179.7(5) . . . . ?
N1 C2 C3 N2 -0.9(6) . . . . ?
N1 C1 N2 C3 0.3(5) . . . . ?
S1 C1 N2 C3 178.4(3) . . . . ?
N1 C1 N2 C5 -177.8(4) . . . . ?
S1 C1 N2 C5 0.3(6) . . . . ?
C2 C3 N2 C1 0.4(5) . . . . ?
C2 C3 N2 C5 178.5(4) . . . . ?
C1 N2 C5 C6 -101.0(6) . . . . ?
C3 N2 C5 C6 81.2(6) . . . . ?
N2 C5 C6 C11 98.1(6) . . . . ?
N2 C5 C6 C7 -83.0(6) . . . . ?
C11 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C7 C8 C9 C12 177.2(4) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C12 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C6 0.5(7) . . . . ?
C7 C6 C11 C10 -0.1(7) . . . . ?
C5 C6 C11 C10 178.9(4) . . . . ?
C8 C9 C12 N3 -91.9(6) . . . . ?
C10 C9 C12 N3 86.1(5) . . . . ?
C9 C12 N3 C13 96.6(5) . . . . ?
C9 C12 N3 C15 -79.1(6) . . . . ?
C15 N3 C13 N4 -2.5(5) . . . . ?
C12 N3 C13 N4 -178.6(4) . . . . ?
C15 N3 C13 S2 -179.1(4) . . . . ?
C12 N3 C13 S2 4.7(7) . . . . ?
N4 C13 S2 Ag1 89.7(4) . . . 1_565 ?
N3 C13 S2 Ag1 -94.3(4) . . . 1_565 ?
N3 C13 N4 C14 2.7(5) . . . . ?
S2 C13 N4 C14 179.4(4) . . . . ?
N3 C13 N4 C16 -177.7(4) . . . . ?
S2 C13 N4 C16 -1.0(7) . . . . ?
C13 N4 C14 C15 -2.0(6) . . . . ?
C16 N4 C14 C15 178.4(5) . . . . ?
N4 C14 C15 N3 0.5(6) . . . . ?
C13 N3 C15 C14 1.2(6) . . . . ?
C12 N3 C15 C14 177.5(4) . . . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_MB115_RT
_database_code_depnum_ccdc_archive 'CCDC 2367785'
loop_
_audit_author_name
_audit_author_address
'Jan Janczak'
;Institute of Low Temperature and Structure Research, Polish Academy of ciences, Wroclaw, Poland
Poland
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Ag N4 S2, Cl O4, C2 H3 N'
_chemical_formula_sum            'C18 H21 Ag Cl N5 O4 S2'
_chemical_formula_weight         578.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7317(8)
_cell_length_b                   9.0556(8)
_cell_length_c                   14.9153(13)
_cell_angle_alpha                100.097(7)
_cell_angle_beta                 106.306(8)
_cell_angle_gamma                92.910(7)
_cell_volume                     1108.14(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      2.9260
_cell_measurement_theta_max      26.7770

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    1.254
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            32495
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5280
_reflns_number_gt                3061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.1821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5280
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.24666(4) -0.00461(3) 0.50316(2) 0.07797(15) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.4532(4) 0.5743(2) 0.0413(7) Uani 1 1 d . . . . .
C2 C 0.2655(4) 0.5942(4) 0.5952(2) 0.0474(8) Uani 1 1 d . . . . .
H2 H 0.278767 0.657659 0.653636 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3300(4) 0.6405(4) 0.5292(2) 0.0486(8) Uani 1 1 d . . . . .
H3 H 0.386402 0.735791 0.543853 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3135(3) 0.5500(4) 0.4426(2) 0.0425(7) Uani 1 1 d . . . . .
C5 C 0.2271(4) 0.4096(4) 0.4219(2) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.212800 0.346547 0.363126 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1625(4) 0.3628(4) 0.4873(2) 0.0477(8) Uani 1 1 d . . . . .
H6 H 0.105165 0.267885 0.472413 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1136(3) 0.4009(4) 0.6473(2) 0.0491(8) Uani 1 1 d . . . . .
H71 H 0.081265 0.486700 0.683896 0.059 Uiso 1 1 calc R U . . .
H72 H 0.019024 0.329945 0.615067 0.059 Uiso 1 1 calc R U . . .
N1 N 0.2312(3) 0.3287(3) 0.71213(16) 0.0397(6) Uani 1 1 d . . . . .
C8 C 0.2407(3) 0.1799(3) 0.70499(19) 0.0379(7) Uani 1 1 d . . . . .
S1 S 0.11475(10) 0.03820(10) 0.62355(6) 0.0586(2) Uani 1 1 d . . . . .
N2 N 0.3666(3) 0.1641(3) 0.77728(16) 0.0429(6) Uani 1 1 d . . . . .
C9 C 0.4380(4) 0.3030(4) 0.8276(2) 0.0485(8) Uani 1 1 d . . . . .
H9 H 0.528851 0.322775 0.880215 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3542(4) 0.4044(4) 0.7877(2) 0.0510(8) Uani 1 1 d . . . . .
H10 H 0.375249 0.508557 0.807522 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4178(4) 0.0191(4) 0.7975(2) 0.0617(9) Uani 1 1 d . . . . .
H111 H 0.325834 -0.047566 0.793207 0.093 Uiso 1 1 calc R U . . .
H112 H 0.491163 0.034164 0.860573 0.093 Uiso 1 1 calc R U . . .
H113 H 0.469987 -0.024477 0.752032 0.093 Uiso 1 1 calc R U . . .
C12 C 0.3876(3) 0.6001(4) 0.3722(2) 0.0502(8) Uani 1 1 d . . . . .
H121 H 0.477920 0.675294 0.405877 0.060 Uiso 1 1 calc R U . . .
H122 H 0.427992 0.514610 0.340420 0.060 Uiso 1 1 calc R U . . .
N3 N 0.2723(3) 0.6644(3) 0.29981(16) 0.0416(6) Uani 1 1 d . . . . .
C13 C 0.2628(3) 0.8126(4) 0.30007(19) 0.0399(7) Uani 1 1 d . . . . .
S2 S 0.37913(10) 0.95839(11) 0.38306(6) 0.0581(2) Uani 1 1 d . . . . .
N4 N 0.1483(3) 0.8209(3) 0.22025(17) 0.0458(6) Uani 1 1 d . . . . .
C14 C 0.0862(4) 0.6803(4) 0.1718(2) 0.0515(8) Uani 1 1 d . . . . .
H14 H 0.004175 0.656468 0.114553 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1624(4) 0.5817(4) 0.2198(2) 0.0492(8) Uani 1 1 d . . . . .
H15 H 0.144453 0.477094 0.202514 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0976(4) 0.9608(4) 0.1914(3) 0.0628(10) Uani 1 1 d . . . . .
H161 H 0.009465 0.989422 0.214864 0.094 Uiso 1 1 calc R U . . .
H162 H 0.064500 0.945997 0.123125 0.094 Uiso 1 1 calc R U . . .
H163 H 0.185445 1.038976 0.217241 0.094 Uiso 1 1 calc R U . . .
N5 N 0.6163(4) -0.2782(4) 0.7928(3) 0.0832(10) Uani 1 1 d . . . . .
C17 C 0.6504(4) -0.2631(4) 0.8731(4) 0.0623(10) Uani 1 1 d . . . . .
C18 C 0.6891(6) -0.2452(6) 0.9715(3) 0.1095(17) Uani 1 1 d . . . . .
H181 H 0.594331 -0.229837 0.991018 0.164 Uiso 1 1 calc R U . . .
H182 H 0.767432 -0.159472 1.000803 0.164 Uiso 1 1 calc R U . . .
H183 H 0.732211 -0.334062 0.990639 0.164 Uiso 1 1 calc R U . . .
Cl Cl 0.18201(11) -0.26253(10) 0.93031(6) 0.0571(2) Uani 1 1 d . . . . .
O1 O 0.1645(5) -0.2778(4) 0.8334(2) 0.1260(13) Uani 1 1 d . . . . .
O2 O 0.2786(11) -0.1358(8) 0.9872(5) 0.139(3) Uani 0.730(14) 1 d . . P A -1
O3 O 0.2471(11) -0.3871(9) 0.9650(6) 0.122(4) Uani 0.730(14) 1 d . . P A -1
O4 O 0.0308(5) -0.2555(11) 0.9395(4) 0.123(3) Uani 0.730(14) 1 d . . P A -1
O22 O 0.3445(14) -0.242(5) 0.9504(13) 0.179(15) Uani 0.270(14) 1 d . . P A -2
O23 O 0.140(4) -0.127(2) 0.9701(11) 0.173(14) Uani 0.270(14) 1 d . . P A -2
O24 O 0.130(4) -0.386(2) 0.9539(15) 0.165(17) Uani 0.270(14) 1 d . . P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag S2 2.3773(9) 1_545 ?
Ag S1 2.3799(10) . ?
C1 C6 1.369(4) . ?
C1 C2 1.382(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C12 1.499(4) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.466(3) . ?
C7 H71 0.9700 . ?
C7 H72 0.9700 . ?
N1 C8 1.342(3) . ?
N1 C10 1.367(4) . ?
C8 N2 1.340(3) . ?
C8 S1 1.700(3) . ?
N2 C9 1.364(4) . ?
N2 C11 1.462(4) . ?
C9 C10 1.321(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C12 N3 1.479(4) . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
N3 C13 1.348(4) . ?
N3 C15 1.370(4) . ?
C13 N4 1.339(3) . ?
C13 S2 1.701(3) . ?
N4 C14 1.351(4) . ?
N4 C16 1.459(4) . ?
C14 C15 1.330(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H161 0.9600 . ?
C16 H162 0.9600 . ?
C16 H163 0.9600 . ?
N5 C17 1.132(5) . ?
C17 C18 1.387(6) . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
Cl O24 1.329(14) . ?
Cl O22 1.361(13) . ?
Cl O4 1.368(4) . ?
Cl O23 1.379(13) . ?
Cl O2 1.381(5) . ?
Cl O1 1.391(3) . ?
Cl O3 1.403(6) . ?

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
S2 Ag S1 178.75(3) 1_545 . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 121.4(3) . . ?
C2 C1 C7 119.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C12 121.3(3) . . ?
C5 C4 C12 120.6(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C1 111.7(2) . . ?
N1 C7 H71 109.3 . . ?
C1 C7 H71 109.3 . . ?
N1 C7 H72 109.3 . . ?
C1 C7 H72 109.3 . . ?
H71 C7 H72 107.9 . . ?
C8 N1 C10 109.1(2) . . ?
C8 N1 C7 126.2(3) . . ?
C10 N1 C7 124.7(3) . . ?
N2 C8 N1 106.3(2) . . ?
N2 C8 S1 126.4(2) . . ?
N1 C8 S1 127.3(2) . . ?
C8 S1 Ag 101.65(9) . . ?
C8 N2 C9 109.4(2) . . ?
C8 N2 C11 124.5(3) . . ?
C9 N2 C11 126.1(3) . . ?
C10 C9 N2 107.4(3) . . ?
C10 C9 H9 126.3 . . ?
N2 C9 H9 126.3 . . ?
C9 C10 N1 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
N1 C10 H10 126.1 . . ?
N2 C11 H111 109.5 . . ?
N2 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
N2 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
N3 C12 C4 112.3(2) . . ?
N3 C12 H121 109.1 . . ?
C4 C12 H121 109.1 . . ?
N3 C12 H122 109.1 . . ?
C4 C12 H122 109.1 . . ?
H121 C12 H122 107.9 . . ?
C13 N3 C15 109.4(2) . . ?
C13 N3 C12 125.6(3) . . ?
C15 N3 C12 124.9(3) . . ?
N4 C13 N3 106.1(2) . . ?
N4 C13 S2 127.3(3) . . ?
N3 C13 S2 126.5(2) . . ?
C13 S2 Ag 103.57(10) . 1_565 ?
C13 N4 C14 109.5(3) . . ?
C13 N4 C16 124.9(3) . . ?
C14 N4 C16 125.6(3) . . ?
C15 C14 N4 108.4(3) . . ?
C15 C14 H14 125.8 . . ?
N4 C14 H14 125.8 . . ?
C14 C15 N3 106.6(3) . . ?
C14 C15 H15 126.7 . . ?
N3 C15 H15 126.7 . . ?
N4 C16 H161 109.5 . . ?
N4 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
N4 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
N5 C17 C18 178.9(5) . . ?
C17 C18 H181 109.5 . . ?
C17 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C17 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
O24 Cl O22 113.5(16) . . ?
O24 Cl O23 117.3(16) . . ?
O22 Cl O23 104.9(15) . . ?
O4 Cl O2 108.7(4) . . ?
O24 Cl O1 113.6(9) . . ?
O22 Cl O1 90.6(8) . . ?
O4 Cl O1 106.0(3) . . ?
O23 Cl O1 113.4(8) . . ?
O2 Cl O1 114.9(4) . . ?
O4 Cl O3 109.4(4) . . ?
O2 Cl O3 106.6(5) . . ?
O1 Cl O3 111.2(4) . . ?

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
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C12 -178.5(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C12 C4 C5 C6 178.5(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 C1 C6 C5 -178.5(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C6 C1 C7 N1 91.9(3) . . . . ?
C2 C1 C7 N1 -87.0(3) . . . . ?
C1 C7 N1 C8 -97.6(3) . . . . ?
C1 C7 N1 C10 79.2(4) . . . . ?
C10 N1 C8 N2 1.5(3) . . . . ?
C7 N1 C8 N2 178.7(2) . . . . ?
C10 N1 C8 S1 179.3(2) . . . . ?
C7 N1 C8 S1 -3.5(4) . . . . ?
N2 C8 S1 Ag -89.3(2) . . . . ?
N1 C8 S1 Ag 93.3(2) . . . . ?
N1 C8 N2 C9 -1.8(3) . . . . ?
S1 C8 N2 C9 -179.6(2) . . . . ?
N1 C8 N2 C11 178.5(3) . . . . ?
S1 C8 N2 C11 0.7(4) . . . . ?
C8 N2 C9 C10 1.4(3) . . . . ?
C11 N2 C9 C10 -178.9(3) . . . . ?
N2 C9 C10 N1 -0.4(4) . . . . ?
C8 N1 C10 C9 -0.7(3) . . . . ?
C7 N1 C10 C9 -178.0(3) . . . . ?
C3 C4 C12 N3 -96.9(3) . . . . ?
C5 C4 C12 N3 83.6(4) . . . . ?
C4 C12 N3 C13 100.7(3) . . . . ?
C4 C12 N3 C15 -82.0(4) . . . . ?
C15 N3 C13 N4 -0.5(3) . . . . ?
C12 N3 C13 N4 177.2(2) . . . . ?
C15 N3 C13 S2 -178.0(2) . . . . ?
C12 N3 C13 S2 -0.4(4) . . . . ?
N4 C13 S2 Ag 97.3(2) . . . 1_565 ?
N3 C13 S2 Ag -85.6(2) . . . 1_565 ?
N3 C13 N4 C14 0.8(3) . . . . ?
S2 C13 N4 C14 178.3(2) . . . . ?
N3 C13 N4 C16 179.9(3) . . . . ?
S2 C13 N4 C16 -2.5(4) . . . . ?
C13 N4 C14 C15 -0.9(4) . . . . ?
C16 N4 C14 C15 -180.0(3) . . . . ?
N4 C14 C15 N3 0.5(3) . . . . ?
C13 N3 C15 C14 -0.1(3) . . . . ?
C12 N3 C15 C14 -177.7(3) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_MB119_100
_database_code_depnum_ccdc_archive 'CCDC 2367784'
loop_
_audit_author_name
_audit_author_address
'Jan Janczak'
;Institute of Low Temperature and Structure Research, Polish Academy of ciences, Wroclaw, Poland
Poland
;
_audit_update_record             
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 Ag N8 S4, N O3'
_chemical_formula_sum            'C32 H36 Ag N9 O3 S4'
_chemical_formula_weight         830.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2259(4)
_cell_length_b                   12.9200(10)
_cell_length_c                   16.5893(12)
_cell_angle_alpha                87.868(6)
_cell_angle_beta                 81.755(5)
_cell_angle_gamma                86.775(5)
_cell_volume                     1741.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2682
_cell_measurement_theta_min      2.8680
_cell_measurement_theta_max      26.1670

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            25600
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7546
_reflns_number_gt                4197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7546
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.69226(5) 0.76082(4) 0.17784(3) 0.02078(12) Uani 1 1 d . . . . .
S1 S 0.38408(15) 0.73458(11) 0.21429(8) 0.0212(4) Uani 1 1 d . . . . .
S2 S 0.11817(14) 0.26909(11) 0.71258(8) 0.0182(3) Uani 1 1 d . . . . .
S3 S 0.80494(15) 0.61945(11) 0.07582(8) 0.0191(3) Uani 1 1 d . . . . .
S4 S 0.26132(16) 0.06755(11) -0.09239(8) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.3199(5) 0.7934(4) 0.3041(3) 0.0142(12) Uani 1 1 d . . . . .
N1 N 0.2249(4) 0.8830(3) 0.3144(2) 0.0170(10) Uani 1 1 d . . . . .
C2 C 0.1953(5) 0.9059(4) 0.3960(3) 0.0185(13) Uani 1 1 d . . . . .
H2 H 0.130276 0.963486 0.418953 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2744(5) 0.8326(4) 0.4370(3) 0.0193(13) Uani 1 1 d . . . . .
H3 H 0.276475 0.827986 0.494100 0.023 Uiso 1 1 calc R U . . .
N2 N 0.3532(4) 0.7643(3) 0.3789(2) 0.0136(10) Uani 1 1 d . . . . .
C4 C 0.1630(6) 0.9442(4) 0.2492(3) 0.0237(14) Uani 1 1 d . . . . .
H4A H 0.064304 0.913771 0.235486 0.036 Uiso 1 1 calc R U . . .
H4B H 0.247409 0.944927 0.201074 0.036 Uiso 1 1 calc R U . . .
H4C H 0.135348 1.015396 0.266872 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4547(5) 0.6719(4) 0.3996(3) 0.0196(13) Uani 1 1 d . . . . .
H5A H 0.523111 0.690557 0.440769 0.023 Uiso 1 1 calc R U . . .
H5B H 0.529757 0.650696 0.350200 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3554(5) 0.5814(4) 0.4322(3) 0.0156(12) Uani 1 1 d . . . . .
C7 C 0.3004(5) 0.5137(4) 0.3796(3) 0.0163(13) Uani 1 1 d . . . . .
H7 H 0.325191 0.524903 0.322343 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2093(5) 0.4297(4) 0.4104(3) 0.0198(13) Uani 1 1 d . . . . .
H8 H 0.174458 0.383325 0.374001 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1692(5) 0.4132(4) 0.4937(3) 0.0148(13) Uani 1 1 d . . . . .
C10 C 0.2208(5) 0.4829(4) 0.5459(3) 0.0169(13) Uani 1 1 d . . . . .
H10 H 0.190757 0.473632 0.603058 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3153(5) 0.5655(4) 0.5161(3) 0.0166(13) Uani 1 1 d . . . . .
H11 H 0.352311 0.610849 0.552693 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0641(5) 0.3247(4) 0.5278(3) 0.0186(13) Uani 1 1 d . . . . .
H12A H -0.010167 0.348039 0.576798 0.022 Uiso 1 1 calc R U . . .
H12B H -0.005193 0.306478 0.486815 0.022 Uiso 1 1 calc R U . . .
N3 N 0.1612(4) 0.2316(3) 0.5497(2) 0.0142(10) Uani 1 1 d . . . . .
C13 C 0.2323(5) 0.1584(4) 0.4953(3) 0.0187(13) Uani 1 1 d . . . . .
H13 H 0.232279 0.161051 0.437997 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3008(6) 0.0831(4) 0.5383(3) 0.0217(14) Uani 1 1 d . . . . .
H14 H 0.359482 0.022268 0.517126 0.026 Uiso 1 1 calc R U . . .
N4 N 0.2713(4) 0.1094(3) 0.6194(2) 0.0159(10) Uani 1 1 d . . . . .
C15 C 0.1864(5) 0.2026(4) 0.6268(3) 0.0148(12) Uani 1 1 d . . . . .
C16 C 0.3238(6) 0.0445(4) 0.6851(3) 0.0236(14) Uani 1 1 d . . . . .
H16A H 0.428448 0.067548 0.697876 0.035 Uiso 1 1 calc R U . . .
H16B H 0.338076 -0.027740 0.668323 0.035 Uiso 1 1 calc R U . . .
H16C H 0.240380 0.049936 0.733446 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8993(6) 0.5345(4) 0.1379(3) 0.0157(12) Uani 1 1 d . . . . .
N5 N 0.8301(4) 0.4713(3) 0.1980(2) 0.0123(10) Uani 1 1 d . . . . .
C18 C 0.9500(6) 0.4125(4) 0.2329(3) 0.0199(13) Uani 1 1 d . . . . .
H18 H 0.933746 0.361709 0.275729 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0955(6) 0.4435(4) 0.1923(3) 0.0203(13) Uani 1 1 d . . . . .
H19 H 1.201504 0.418170 0.202585 0.024 Uiso 1 1 calc R U . . .
N6 N 1.0645(4) 0.5163(3) 0.1348(2) 0.0171(10) Uani 1 1 d . . . . .
C20 C 1.1890(5) 0.5699(4) 0.0797(3) 0.0246(14) Uani 1 1 d . . . . .
H20A H 1.139341 0.601635 0.033897 0.037 Uiso 1 1 calc R U . . .
H20B H 1.278336 0.520170 0.059222 0.037 Uiso 1 1 calc R U . . .
H20C H 1.232954 0.623978 0.109122 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6523(5) 0.4646(4) 0.2253(3) 0.0174(13) Uani 1 1 d . . . . .
H21A H 0.594387 0.530379 0.210739 0.021 Uiso 1 1 calc R U . . .
H21B H 0.632875 0.455166 0.285308 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5819(5) 0.3753(4) 0.1869(3) 0.0146(12) Uani 1 1 d . . . . .
C23 C 0.5534(5) 0.3831(4) 0.1061(3) 0.0189(13) Uani 1 1 d . . . . .
H23 H 0.576284 0.445357 0.075324 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4924(5) 0.3016(4) 0.0701(3) 0.0178(13) Uani 1 1 d . . . . .
H24 H 0.474410 0.308458 0.014828 0.021 Uiso 1 1 calc R U . . .
C25 C 0.4568(5) 0.2089(4) 0.1140(3) 0.0136(12) Uani 1 1 d . . . . .
C26 C 0.4845(5) 0.2021(4) 0.1946(3) 0.0227(14) Uani 1 1 d . . . . .
H26 H 0.459938 0.140157 0.225505 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5469(5) 0.2830(4) 0.2314(3) 0.0230(14) Uani 1 1 d . . . . .
H27 H 0.565712 0.275799 0.286569 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3914(5) 0.1202(4) 0.0753(3) 0.0237(14) Uani 1 1 d . . . . .
H28A H 0.458598 0.107743 0.021744 0.028 Uiso 1 1 calc R U . . .
H28B H 0.401607 0.056847 0.109987 0.028 Uiso 1 1 calc R U . . .
N7 N 0.2191(4) 0.1394(3) 0.0637(2) 0.0154(10) Uani 1 1 d . . . . .
C29 C 0.0940(5) 0.1796(4) 0.1210(3) 0.0184(13) Uani 1 1 d . . . . .
H29 H 0.103752 0.199108 0.174693 0.022 Uiso 1 1 calc R U . . .
C30 C -0.0434(6) 0.1853(4) 0.0859(3) 0.0197(13) Uani 1 1 d . . . . .
H30 H -0.149136 0.210558 0.110202 0.024 Uiso 1 1 calc R U . . .
N8 N -0.0045(4) 0.1484(3) 0.0084(2) 0.0157(10) Uani 1 1 d . . . . .
C31 C 0.1588(6) 0.1205(4) -0.0063(3) 0.0156(12) Uani 1 1 d . . . . .
C32 C -0.1152(5) 0.1451(4) -0.0528(3) 0.0260(14) Uani 1 1 d . . . . .
H32A H -0.227281 0.166080 -0.028484 0.039 Uiso 1 1 calc R U . . .
H32B H -0.113147 0.074359 -0.072480 0.039 Uiso 1 1 calc R U . . .
H32C H -0.079272 0.192567 -0.098525 0.039 Uiso 1 1 calc R U . . .
N9 N 0.0638(6) -0.1812(4) 0.6420(3) 0.0227(11) Uani 1 1 d . . . . .
O1 O 0.1903(5) -0.2340(4) 0.6339(2) 0.0551(15) Uani 1 1 d . . . . .
O2 O -0.0769(4) -0.1978(3) 0.6752(2) 0.0328(11) Uani 1 1 d . . . . .
O3 O 0.0825(5) -0.0892(4) 0.6058(3) 0.0646(14) 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
Ag S1 2.5590(13) . ?
Ag S2 2.5649(13) 2_666 ?
Ag S3 2.5786(14) . ?
Ag S4 2.6035(15) 2_665 ?
S1 C1 1.699(5) . ?
S2 C15 1.698(5) . ?
S3 C17 1.708(5) . ?
S4 C31 1.697(5) . ?
C1 N2 1.344(5) . ?
C1 N1 1.362(6) . ?
N1 C2 1.380(6) . ?
N1 C4 1.451(5) . ?
C2 C3 1.339(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.395(6) . ?
C3 H3 0.9500 . ?
N2 C5 1.476(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.503(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.395(6) . ?
C6 C7 1.395(6) . ?
C7 C8 1.393(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 C12 1.516(7) . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N3 1.469(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 C15 1.360(6) . ?
N3 C13 1.379(6) . ?
C13 C14 1.332(6) . ?
C13 H13 0.9500 . ?
C14 N4 1.383(6) . ?
C14 H14 0.9500 . ?
N4 C15 1.359(6) . ?
N4 C16 1.451(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.347(6) . ?
C17 N6 1.360(5) . ?
N5 C18 1.389(5) . ?
N5 C21 1.474(5) . ?
C18 C19 1.360(6) . ?
C18 H18 0.9500 . ?
C19 N6 1.355(6) . ?
C19 H19 0.9500 . ?
N6 C20 1.458(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.392(6) . ?
C22 C27 1.401(7) . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 C28 1.496(7) . ?
C26 C27 1.388(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N7 1.463(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N7 C31 1.362(6) . ?
N7 C29 1.389(5) . ?
C29 C30 1.342(6) . ?
C29 H29 0.9500 . ?
C30 N8 1.376(6) . ?
C30 H30 0.9500 . ?
N8 C31 1.361(5) . ?
N8 C32 1.461(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N9 O1 1.206(5) . ?
N9 O2 1.235(5) . ?
N9 O3 1.318(6) . ?

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
S1 Ag S2 119.73(4) . 2_666 ?
S1 Ag S3 106.15(4) . . ?
S2 Ag S3 101.71(4) 2_666 . ?
S1 Ag S4 110.05(5) . 2_665 ?
S2 Ag S4 113.84(5) 2_666 2_665 ?
S3 Ag S4 103.31(5) . 2_665 ?
C1 S1 Ag 107.31(16) . . ?
C15 S2 Ag 112.64(16) . 2_666 ?
C17 S3 Ag 100.34(17) . . ?
C31 S4 Ag 97.67(18) . 2_665 ?
N2 C1 N1 105.3(4) . . ?
N2 C1 S1 128.4(4) . . ?
N1 C1 S1 126.2(4) . . ?
C1 N1 C2 109.9(4) . . ?
C1 N1 C4 124.8(4) . . ?
C2 N1 C4 125.3(4) . . ?
C3 C2 N1 107.9(5) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.2(5) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C5 126.1(4) . . ?
C3 N2 C5 123.2(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 113.5(4) . . ?
N2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 119.3(5) . . ?
C11 C6 C5 119.7(5) . . ?
C7 C6 C5 120.9(5) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 C12 120.9(5) . . ?
C10 C9 C12 120.4(5) . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 119.5(5) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
N3 C12 C9 113.2(4) . . ?
N3 C12 H12A 108.9 . . ?
C9 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C15 N3 C13 110.4(4) . . ?
C15 N3 C12 124.9(4) . . ?
C13 N3 C12 124.6(4) . . ?
C14 C13 N3 107.1(5) . . ?
C14 C13 H13 126.5 . . ?
N3 C13 H13 126.5 . . ?
C13 C14 N4 107.7(5) . . ?
C13 C14 H14 126.2 . . ?
N4 C14 H14 126.2 . . ?
C15 N4 C14 109.9(4) . . ?
C15 N4 C16 126.5(4) . . ?
C14 N4 C16 123.7(4) . . ?
N4 C15 N3 105.0(4) . . ?
N4 C15 S2 128.8(4) . . ?
N3 C15 S2 126.2(4) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 N6 105.7(4) . . ?
N5 C17 S3 128.6(4) . . ?
N6 C17 S3 125.7(4) . . ?
C17 N5 C18 110.7(4) . . ?
C17 N5 C21 125.8(4) . . ?
C18 N5 C21 123.4(4) . . ?
C19 C18 N5 105.1(5) . . ?
C19 C18 H18 127.5 . . ?
N5 C18 H18 127.5 . . ?
N6 C19 C18 108.8(4) . . ?
N6 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
C19 N6 C17 109.7(4) . . ?
C19 N6 C20 125.4(4) . . ?
C17 N6 C20 124.9(4) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 111.9(4) . . ?
N5 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N5 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 118.7(5) . . ?
C23 C22 C21 120.4(5) . . ?
C27 C22 C21 120.9(5) . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C28 121.1(5) . . ?
C24 C25 C28 121.2(5) . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
N7 C28 C25 112.4(4) . . ?
N7 C28 H28A 109.1 . . ?
C25 C28 H28A 109.1 . . ?
N7 C28 H28B 109.1 . . ?
C25 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C31 N7 C29 110.0(4) . . ?
C31 N7 C28 124.1(4) . . ?
C29 N7 C28 125.8(4) . . ?
C30 C29 N7 106.7(4) . . ?
C30 C29 H29 126.7 . . ?
N7 C29 H29 126.7 . . ?
C29 C30 N8 108.1(4) . . ?
C29 C30 H30 126.0 . . ?
N8 C30 H30 126.0 . . ?
C31 N8 C30 109.8(4) . . ?
C31 N8 C32 123.4(4) . . ?
C30 N8 C32 126.6(4) . . ?
N8 C31 N7 105.4(4) . . ?
N8 C31 S4 126.7(4) . . ?
N7 C31 S4 127.9(4) . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 N9 O2 132.6(5) . . ?
O1 N9 O3 111.8(5) . . ?
O2 N9 O3 115.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag S1 C1 N2 -70.6(5) . . . . ?
Ag S1 C1 N1 107.9(4) . . . . ?
N2 C1 N1 C2 -2.4(5) . . . . ?
S1 C1 N1 C2 178.9(4) . . . . ?
N2 C1 N1 C4 178.2(4) . . . . ?
S1 C1 N1 C4 -0.5(7) . . . . ?
C1 N1 C2 C3 1.5(6) . . . . ?
C4 N1 C2 C3 -179.1(4) . . . . ?
N1 C2 C3 N2 0.0(6) . . . . ?
N1 C1 N2 C3 2.4(5) . . . . ?
S1 C1 N2 C3 -178.9(4) . . . . ?
N1 C1 N2 C5 -179.2(4) . . . . ?
S1 C1 N2 C5 -0.5(7) . . . . ?
C2 C3 N2 C1 -1.6(6) . . . . ?
C2 C3 N2 C5 180.0(4) . . . . ?
C1 N2 C5 C6 -98.7(6) . . . . ?
C3 N2 C5 C6 79.6(6) . . . . ?
N2 C5 C6 C11 -94.9(5) . . . . ?
N2 C5 C6 C7 84.2(6) . . . . ?
C11 C6 C7 C8 -1.4(7) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C7 C8 C9 C12 177.4(4) . . . . ?
C8 C9 C10 C11 -2.1(7) . . . . ?
C12 C9 C10 C11 -179.1(4) . . . . ?
C9 C10 C11 C6 2.0(7) . . . . ?
C7 C6 C11 C10 -0.3(7) . . . . ?
C5 C6 C11 C10 178.8(4) . . . . ?
C8 C9 C12 N3 96.1(5) . . . . ?
C10 C9 C12 N3 -87.0(5) . . . . ?
C9 C12 N3 C15 101.4(5) . . . . ?
C9 C12 N3 C13 -82.3(6) . . . . ?
C15 N3 C13 C14 0.5(6) . . . . ?
C12 N3 C13 C14 -176.3(4) . . . . ?
N3 C13 C14 N4 0.4(6) . . . . ?
C13 C14 N4 C15 -1.2(6) . . . . ?
C13 C14 N4 C16 178.3(4) . . . . ?
C14 N4 C15 N3 1.4(5) . . . . ?
C16 N4 C15 N3 -178.1(4) . . . . ?
C14 N4 C15 S2 179.4(4) . . . . ?
C16 N4 C15 S2 -0.1(7) . . . . ?
C13 N3 C15 N4 -1.2(5) . . . . ?
C12 N3 C15 N4 175.6(4) . . . . ?
C13 N3 C15 S2 -179.2(4) . . . . ?
C12 N3 C15 S2 -2.5(7) . . . . ?
Ag S2 C15 N4 32.1(5) 2_666 . . . ?
Ag S2 C15 N3 -150.3(4) 2_666 . . . ?
Ag S3 C17 N5 71.6(5) . . . . ?
Ag S3 C17 N6 -109.6(4) . . . . ?
N6 C17 N5 C18 -0.4(5) . . . . ?
S3 C17 N5 C18 178.6(4) . . . . ?
N6 C17 N5 C21 178.9(4) . . . . ?
S3 C17 N5 C21 -2.1(7) . . . . ?
C17 N5 C18 C19 0.8(6) . . . . ?
C21 N5 C18 C19 -178.5(4) . . . . ?
N5 C18 C19 N6 -1.0(6) . . . . ?
C18 C19 N6 C17 0.8(6) . . . . ?
C18 C19 N6 C20 178.7(5) . . . . ?
N5 C17 N6 C19 -0.3(6) . . . . ?
S3 C17 N6 C19 -179.3(4) . . . . ?
N5 C17 N6 C20 -178.2(4) . . . . ?
S3 C17 N6 C20 2.8(7) . . . . ?
C17 N5 C21 C22 97.4(6) . . . . ?
C18 N5 C21 C22 -83.4(5) . . . . ?
N5 C21 C22 C23 -76.0(5) . . . . ?
N5 C21 C22 C27 102.9(5) . . . . ?
C27 C22 C23 C24 -0.2(7) . . . . ?
C21 C22 C23 C24 178.7(4) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C23 C24 C25 C28 -179.8(4) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C28 C25 C26 C27 179.3(4) . . . . ?
C25 C26 C27 C22 0.7(7) . . . . ?
C23 C22 C27 C26 -0.3(7) . . . . ?
C21 C22 C27 C26 -179.2(4) . . . . ?
C26 C25 C28 N7 106.5(5) . . . . ?
C24 C25 C28 N7 -73.6(6) . . . . ?
C25 C28 N7 C31 134.2(5) . . . . ?
C25 C28 N7 C29 -45.4(7) . . . . ?
C31 N7 C29 C30 -0.1(6) . . . . ?
C28 N7 C29 C30 179.6(5) . . . . ?
N7 C29 C30 N8 0.6(6) . . . . ?
C29 C30 N8 C31 -1.0(6) . . . . ?
C29 C30 N8 C32 -176.9(5) . . . . ?
C30 N8 C31 N7 0.9(5) . . . . ?
C32 N8 C31 N7 176.9(4) . . . . ?
C30 N8 C31 S4 178.0(4) . . . . ?
C32 N8 C31 S4 -5.9(7) . . . . ?
C29 N7 C31 N8 -0.5(5) . . . . ?
C28 N7 C31 N8 179.8(4) . . . . ?
C29 N7 C31 S4 -177.6(4) . . . . ?
C28 N7 C31 S4 2.7(7) . . . . ?
Ag S4 C31 N8 82.8(4) 2_665 . . . ?
Ag S4 C31 N7 -100.6(5) 2_665 . . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_mb101
_database_code_depnum_ccdc_archive 'CCDC 2367788'
loop_
_audit_author_name
_audit_author_address
'Emmanuele Parisi'
;Department of Applied Science and Technology, Politecnico of Turin
Italy
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_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         'C32 H36 Ag N8 S4, C N S'
_chemical_formula_sum            'C33 H36 Ag N9 S5'
_chemical_formula_weight         826.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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      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                   8.4341(3)
_cell_length_b                   13.2016(3)
_cell_length_c                   16.9441(6)
_cell_angle_alpha                92.035(2)
_cell_angle_beta                 103.887(3)
_cell_angle_gamma                94.377(2)
_cell_volume                     1823.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.4220
_cell_measurement_theta_min      3.3550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55358
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.944
_diffrn_reflns_theta_max         66.944
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -35.00   1.00    1.00    --  -42.64 132.00 116.00   36
  2  ω    -92.00 -66.00   1.00    1.00    --  -42.64 137.00 -66.00   26
  3  ω     24.00  49.00   1.00    1.00    --   42.64-132.00  46.00   25
  4  ω     73.00  98.00   1.00    1.00    --   42.64 137.00 -66.00   25
  5  ω     28.00  53.00   1.00    1.00    --   42.64-137.00-130.00   25
  6  ω     57.00  88.00   1.00    1.00    --   92.50-137.00-130.00   31
  7  ω     94.00 119.00   1.00    1.00    --   92.50 132.00 116.00   25
  8  ω     32.00  57.00   1.00    1.00    --   92.50-132.00  46.00   25
  9  ω     90.00 115.00   1.00    1.00    --   92.50 137.00 -66.00   25
 10  ω     15.00 116.00   1.00    1.00    --   42.64  57.00 -60.00  101
 11  ω     24.00  86.00   1.00    1.00    --   42.64-125.00 150.00   62
 12  ω     19.00 116.00   1.00    1.00    --   42.64  37.00  60.00   97
 13  ω     77.00 104.00   1.00    1.00    --   92.50 -87.00 -79.49   27
 14  ω     77.00 109.00   1.00    1.00    --   92.50  45.00  90.00   32
 15  ω     26.00 112.00   1.00    1.00    --   92.50 -88.00 145.60   86
 16  ω     80.00 105.00   1.00    1.00    --   92.50 -87.00 -51.70   25
 17  ω     11.00  47.00   1.00    1.00    --   92.50 -87.00 -51.70   36
 18  ω     58.00 128.00   1.00    1.00    --   92.50 -88.00-124.26   70
 19  ω     14.00  61.00   1.00    1.00    --   92.50 -94.00   0.00   47
 20  ω     25.00 115.00   1.00    1.00    --   92.50 -38.00  15.27   90
 21  ω    132.00 158.00   1.00    1.00    --   92.50  45.00  90.00   26
 22  ω     44.00  81.00   1.00    1.00    --   92.50 -94.00  30.00   37
 23  ω     67.00 118.00   1.00    1.00    --   92.50 -45.00 120.00   51
 24  ω     57.00 108.00   1.00    1.00    --   92.50 -87.00 -19.15   51
 25  ω     54.00 105.00   1.00    1.00    --   92.50 -87.00  99.25   51
 26  ω     16.00 119.00   1.00    1.00    --   92.50 -30.00 120.00  103
 27  ω     15.00  41.00   1.00    1.00    --   92.50 -88.00-124.26   26
 28  ω     38.00  81.00   1.00    1.00    --   92.50 -94.00 -90.00   43
 29  ω     11.00 136.00   1.00    1.00    --   92.50 -15.00   0.00  125
 30  ω     10.00  44.00   1.00    1.00    --   92.50 -87.00  27.27   34
 31  ω     65.00 105.00   1.00    1.00    --   92.50 -87.00  69.93   40
 32  ω     36.00  62.00   1.00    1.00    --   92.50 -87.00 -79.49   26
 33  ω     64.00 128.00   1.00    1.00    --   92.50  61.00 -30.00   64
 34  ω     75.00 101.00   1.00    1.00    --   92.50  61.00 150.00   26
 35  ω    129.00 155.00   1.00    1.00    --   92.50  61.00 150.00   26
 36  ω     50.00  75.00   1.00    1.00    --   92.50 -61.00 120.00   25
 37  ω     97.00 122.00   1.00    1.00    --   92.50 -61.00 120.00   25
 38  ω     99.00 126.00   1.00    1.00    --   92.50 -88.00-170.82   27
 39  ω    105.00 139.00   1.00    1.00    --   92.50 -15.00 120.00   34
 40  ω     39.00  71.00   1.00    1.00    --   92.50 -94.00-150.00   32
 41  ω     41.00  76.00   1.00    1.00    --   92.50 -94.00  60.00   35
 42  ω     96.00 137.00   1.00    1.00    --   92.50 125.00 150.00   41
 43  ω     67.00  92.00   1.00    1.00    --   92.50 -61.00  90.00   25
 44  ω     65.00 125.00   1.00    1.00    --   92.50  30.00 -30.00   60
 45  ω     74.00 110.00   1.00    1.00    --   92.50 -88.00  33.38   36
 46  ω     46.00  71.00   1.00    1.00    --   92.50   1.00 -14.59   25
 47  ω     52.00  77.00   1.00    1.00    --   92.50-125.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1881019000
_diffrn_orient_matrix_UB_12      -0.0082218000
_diffrn_orient_matrix_UB_13      -0.0145876000
_diffrn_orient_matrix_UB_21      -0.0170100000
_diffrn_orient_matrix_UB_22      -0.0076061000
_diffrn_orient_matrix_UB_23      -0.0926439000
_diffrn_orient_matrix_UB_31      -0.0022308000
_diffrn_orient_matrix_UB_32      -0.1166812000
_diffrn_orient_matrix_UB_33      0.0018265000
_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                5556
_reflns_number_total             6439
_reflns_odcompleteness_completeness 99.20
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00308(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B), C12(H12A,H12B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C24(H24), C7(H7), C8(H8), C10(H10), C32(H32), C23(H23),
 C14(H14), C27(H27), C20(H20), C13(H13), C19(H19), C3(H3), C11(H11), C2(H2)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C)
;
_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
Ag01 Ag 0.17417(3) 0.74359(2) 0.82394(2) 0.04907(12) Uani 1 1 d . . . . .
S1 S 0.79593(11) 0.08005(6) 1.09768(5) 0.0477(2) Uani 1 1 d . . . . .
S3 S -0.10740(10) 0.71197(6) 0.72476(5) 0.0479(2) Uani 1 1 d . . . . .
S2 S 0.14372(12) 0.60803(6) 0.92643(5) 0.0525(2) Uani 1 1 d . . . . .
S4 S -0.42065(12) 0.29839(7) 0.23108(6) 0.0537(2) Uani 1 1 d . . . . .
S5 S -0.42522(15) 0.18327(9) 0.65717(7) 0.0725(3) Uani 1 1 d . . . . .
N7 N -0.4693(3) 0.2879(2) 0.38415(16) 0.0427(6) Uani 1 1 d . . . . .
N8 N -0.3990(3) 0.14790(19) 0.33877(17) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.9755(3) 0.1461(2) 0.99257(17) 0.0446(6) Uani 1 1 d . . . . .
N6 N -0.0471(3) 0.78623(19) 0.58585(17) 0.0435(6) Uani 1 1 d . . . . .
N4 N -0.1619(3) 0.5148(2) 0.86331(17) 0.0460(6) Uani 1 1 d . . . . .
N5 N -0.1296(4) 0.89771(19) 0.65895(17) 0.0458(6) Uani 1 1 d . . . . .
N3 N 0.0179(3) 0.45984(19) 0.80476(17) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.7147(3) 0.1417(2) 0.94161(17) 0.0457(6) Uani 1 1 d . . . . .
C15 C -0.0025(4) 0.5267(2) 0.86372(19) 0.0397(7) Uani 1 1 d . . . . .
C4 C 0.8289(4) 0.1240(2) 1.00970(19) 0.0382(7) Uani 1 1 d . . . . .
C22 C -0.1253(4) 0.6153(2) 0.5160(2) 0.0394(7) Uani 1 1 d . . . . .
N9 N -0.1216(5) 0.2013(3) 0.6185(2) 0.0707(9) Uani 1 1 d . . . . .
C25 C -0.2696(4) 0.4488(2) 0.5080(2) 0.0437(7) Uani 1 1 d . . . . .
H25 H -0.282628 0.386666 0.530852 0.052 Uiso 1 1 calc R U . . .
C26 C -0.1473(4) 0.5221(2) 0.5483(2) 0.0430(7) Uani 1 1 d . . . . .
H26 H -0.079046 0.508205 0.597811 0.052 Uiso 1 1 calc R U . . .
C29 C -0.4267(4) 0.2442(2) 0.31909(19) 0.0387(7) Uani 1 1 d . . . . .
C17 C -0.0935(4) 0.7999(2) 0.65572(19) 0.0382(6) Uani 1 1 d . . . . .
C9 C 0.2637(4) 0.3632(2) 0.8201(2) 0.0456(7) Uani 1 1 d . . . . .
C33 C -0.3724(4) 0.4676(2) 0.4339(2) 0.0410(7) Uani 1 1 d . . . . .
C31 C -0.2473(6) 0.1927(2) 0.6337(2) 0.0540(9) Uani 1 1 d . . . . .
C24 C -0.3503(5) 0.5614(3) 0.4022(2) 0.0550(9) Uani 1 1 d . . . . .
H24 H -0.418571 0.575725 0.352806 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0120(4) 0.6925(2) 0.5591(2) 0.0482(8) Uani 1 1 d . . . . .
H21A H 0.077715 0.662676 0.606129 0.058 Uiso 1 1 calc R U . . .
H21B H 0.081980 0.709151 0.522734 0.058 Uiso 1 1 calc R U . . .
C28 C -0.5124(4) 0.3926(3) 0.3900(3) 0.0541(9) Uani 1 1 d . . . . .
H28A H -0.599942 0.393905 0.418069 0.065 Uiso 1 1 calc R U . . .
H28B H -0.554360 0.414486 0.335454 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4432(4) 0.2075(3) 0.8932(2) 0.0488(8) Uani 1 1 d . . . . .
C7 C 0.3324(5) 0.1903(3) 0.8187(2) 0.0555(9) Uani 1 1 d . . . . .
H7 H 0.317234 0.126029 0.792348 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2435(5) 0.2674(3) 0.7827(2) 0.0544(9) Uani 1 1 d . . . . .
H8 H 0.168918 0.254275 0.732562 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3730(5) 0.3802(3) 0.8956(3) 0.0563(9) Uani 1 1 d . . . . .
H10 H 0.387508 0.444181 0.922344 0.068 Uiso 1 1 calc R U . . .
C32 C -0.4720(5) 0.2179(3) 0.4419(2) 0.0554(9) Uani 1 1 d . . . . .
H32 H -0.499935 0.228904 0.491133 0.066 Uiso 1 1 calc R U . . .
C23 C -0.2288(5) 0.6342(3) 0.4427(2) 0.0530(8) Uani 1 1 d . . . . .
H23 H -0.216549 0.696640 0.420128 0.064 Uiso 1 1 calc R U . . .
C14 C -0.2417(5) 0.4415(3) 0.8051(3) 0.0578(9) Uani 1 1 d . . . . .
H14 H -0.352713 0.419643 0.793335 0.069 Uiso 1 1 calc R U . . .
C27 C -0.4274(5) 0.1314(3) 0.4145(2) 0.0596(10) Uani 1 1 d . . . . .
H27 H -0.417302 0.071085 0.441384 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0562(5) 0.8749(3) 0.5448(3) 0.0613(10) Uani 1 1 d . . . . .
H20 H -0.031192 0.884881 0.494954 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1313(5) 0.4072(3) 0.7685(2) 0.0566(9) Uani 1 1 d . . . . .
H13 H -0.151073 0.357288 0.726336 0.068 Uiso 1 1 calc R U . . .
C19 C -0.1079(6) 0.9436(3) 0.5904(2) 0.0622(10) Uani 1 1 d . . . . .
H19 H -0.125888 1.010497 0.578038 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1692(5) 0.4485(3) 0.7796(2) 0.0567(9) Uani 1 1 d . . . . .
H12A H 0.238469 0.511944 0.792497 0.068 Uiso 1 1 calc R U . . .
H12B H 0.143308 0.435390 0.721001 0.068 Uiso 1 1 calc R U . . .
C1 C 1.1322(5) 0.1386(3) 1.0499(3) 0.0617(10) Uani 1 1 d . . . . .
H1A H 1.142464 0.185124 1.096022 0.093 Uiso 1 1 calc R U . . .
H1B H 1.219405 0.155389 1.023823 0.093 Uiso 1 1 calc R U . . .
H1C H 1.138463 0.070460 1.067567 0.093 Uiso 1 1 calc R U . . .
C3 C 0.7916(5) 0.1744(3) 0.8828(2) 0.0603(10) Uani 1 1 d . . . . .
H3 H 0.740422 0.191177 0.830493 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4606(5) 0.3024(3) 0.9315(3) 0.0635(10) Uani 1 1 d . . . . .
H11 H 0.532625 0.314651 0.982489 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1819(6) 0.9460(3) 0.7261(2) 0.0632(10) Uani 1 1 d . . . . .
H18A H -0.243828 0.896447 0.749401 0.095 Uiso 1 1 calc R U . . .
H18B H -0.248939 0.999675 0.706273 0.095 Uiso 1 1 calc R U . . .
H18C H -0.087244 0.973724 0.766953 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5379(5) 0.1221(3) 0.9321(3) 0.0659(11) Uani 1 1 d . . . . .
H5A H 0.516341 0.112369 0.985114 0.079 Uiso 1 1 calc R U . . .
H5B H 0.499558 0.059641 0.898784 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9516(5) 0.1775(3) 0.9143(2) 0.0594(10) Uani 1 1 d . . . . .
H2 H 1.033247 0.197327 0.888209 0.071 Uiso 1 1 calc R U . . .
C30 C -0.3541(6) 0.0713(3) 0.2860(3) 0.0653(11) Uani 1 1 d . . . . .
H30A H -0.420705 0.073612 0.231628 0.098 Uiso 1 1 calc R U . . .
H30B H -0.371211 0.005084 0.305772 0.098 Uiso 1 1 calc R U . . .
H30C H -0.240659 0.084654 0.285814 0.098 Uiso 1 1 calc R U . . .
C16 C -0.2405(5) 0.5746(3) 0.9151(3) 0.0660(11) Uani 1 1 d . . . . .
H16A H -0.160527 0.599880 0.963560 0.099 Uiso 1 1 calc R U . . .
H16B H -0.325739 0.532295 0.929614 0.099 Uiso 1 1 calc R U . . .
H16C H -0.286917 0.630686 0.886079 0.099 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
Ag01 S1 2.6034(8) 2_667 ?
Ag01 S3 2.5536(9) . ?
Ag01 S2 2.5786(8) . ?
Ag01 S4 2.5627(9) 2_566 ?
S1 C4 1.694(3) . ?
S3 C17 1.694(3) . ?
S2 C15 1.700(3) . ?
S4 C29 1.687(3) . ?
S5 C31 1.639(5) . ?
N7 C29 1.362(4) . ?
N7 C28 1.462(4) . ?
N7 C32 1.372(5) . ?
N8 C29 1.349(4) . ?
N8 C27 1.383(5) . ?
N8 C30 1.457(4) . ?
N1 C4 1.350(4) . ?
N1 C1 1.453(5) . ?
N1 C2 1.377(5) . ?
N6 C17 1.344(4) . ?
N6 C21 1.465(4) . ?
N6 C20 1.381(5) . ?
N4 C15 1.340(4) . ?
N4 C14 1.369(5) . ?
N4 C16 1.463(5) . ?
N5 C17 1.351(4) . ?
N5 C19 1.373(5) . ?
N5 C18 1.459(4) . ?
N3 C15 1.360(4) . ?
N3 C13 1.382(5) . ?
N3 C12 1.456(5) . ?
N2 C4 1.355(4) . ?
N2 C3 1.378(5) . ?
N2 C5 1.462(5) . ?
C22 C26 1.382(5) . ?
C22 C21 1.507(4) . ?
C22 C23 1.380(5) . ?
N9 C31 1.148(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C25 C33 1.387(5) . ?
C26 H26 0.9300 . ?
C9 C8 1.373(5) . ?
C9 C10 1.385(5) . ?
C9 C12 1.517(5) . ?
C33 C24 1.384(5) . ?
C33 C28 1.508(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 C7 1.378(5) . ?
C6 C11 1.371(5) . ?
C6 C5 1.510(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C32 H32 0.9300 . ?
C32 C27 1.331(6) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.334(6) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.335(5) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.324(6) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
S3 Ag01 S1 110.75(3) . 2_667 ?
S3 Ag01 S2 99.52(3) . . ?
S3 Ag01 S4 116.43(3) . 2_566 ?
S2 Ag01 S1 106.68(3) . 2_667 ?
S4 Ag01 S1 115.44(3) 2_566 2_667 ?
S4 Ag01 S2 106.14(3) 2_566 . ?
C4 S1 Ag01 96.81(10) . 2_667 ?
C17 S3 Ag01 101.33(11) . . ?
C15 S2 Ag01 98.54(10) . . ?
C29 S4 Ag01 113.71(11) . 2_566 ?
C29 N7 C28 125.0(3) . . ?
C29 N7 C32 109.8(3) . . ?
C32 N7 C28 125.1(3) . . ?
C29 N8 C27 110.0(3) . . ?
C29 N8 C30 124.8(3) . . ?
C27 N8 C30 125.1(3) . . ?
C4 N1 C1 124.0(3) . . ?
C4 N1 C2 109.5(3) . . ?
C2 N1 C1 126.5(3) . . ?
C17 N6 C21 124.9(3) . . ?
C17 N6 C20 110.0(3) . . ?
C20 N6 C21 125.0(3) . . ?
C15 N4 C14 110.1(3) . . ?
C15 N4 C16 124.9(3) . . ?
C14 N4 C16 124.9(3) . . ?
C17 N5 C19 109.7(3) . . ?
C17 N5 C18 124.4(3) . . ?
C19 N5 C18 125.9(3) . . ?
C15 N3 C13 109.1(3) . . ?
C15 N3 C12 126.3(3) . . ?
C13 N3 C12 124.6(3) . . ?
C4 N2 C3 109.5(3) . . ?
C4 N2 C5 124.1(3) . . ?
C3 N2 C5 126.3(3) . . ?
N4 C15 S2 126.6(3) . . ?
N4 C15 N3 106.0(3) . . ?
N3 C15 S2 127.4(3) . . ?
N1 C4 S1 126.7(3) . . ?
N1 C4 N2 105.8(3) . . ?
N2 C4 S1 127.4(2) . . ?
C26 C22 C21 120.4(3) . . ?
C23 C22 C26 118.2(3) . . ?
C23 C22 C21 121.3(3) . . ?
C26 C25 H25 119.8 . . ?
C33 C25 H25 119.8 . . ?
C33 C25 C26 120.5(3) . . ?
C22 C26 C25 121.1(3) . . ?
C22 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N7 C29 S4 126.7(2) . . ?
N8 C29 S4 127.9(2) . . ?
N8 C29 N7 105.3(3) . . ?
N6 C17 S3 127.1(2) . . ?
N6 C17 N5 105.9(3) . . ?
N5 C17 S3 127.0(2) . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C12 120.9(3) . . ?
C10 C9 C12 120.8(3) . . ?
C25 C33 C28 122.4(3) . . ?
C24 C33 C25 118.0(3) . . ?
C24 C33 C28 119.5(3) . . ?
N9 C31 S5 178.3(4) . . ?
C33 C24 H24 119.4 . . ?
C23 C24 C33 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
N6 C21 C22 112.8(3) . . ?
N6 C21 H21A 109.0 . . ?
N6 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N7 C28 C33 114.4(3) . . ?
N7 C28 H28A 108.6 . . ?
N7 C28 H28B 108.6 . . ?
C33 C28 H28A 108.6 . . ?
C33 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C7 C6 C5 120.1(3) . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 C5 121.5(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
N7 C32 H32 126.2 . . ?
C27 C32 N7 107.6(3) . . ?
C27 C32 H32 126.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N4 C14 H14 126.2 . . ?
C13 C14 N4 107.6(3) . . ?
C13 C14 H14 126.2 . . ?
N8 C27 H27 126.4 . . ?
C32 C27 N8 107.2(3) . . ?
C32 C27 H27 126.4 . . ?
N6 C20 H20 126.6 . . ?
C19 C20 N6 106.8(3) . . ?
C19 C20 H20 126.6 . . ?
N3 C13 H13 126.4 . . ?
C14 C13 N3 107.2(3) . . ?
C14 C13 H13 126.4 . . ?
N5 C19 H19 126.2 . . ?
C20 C19 N5 107.6(3) . . ?
C20 C19 H19 126.2 . . ?
N3 C12 C9 113.2(3) . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C9 C12 H12A 108.9 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
C6 C11 C10 121.2(4) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C5 C6 112.7(3) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 S1 C4 N1 84.6(3) 2_667 . . . ?
Ag01 S1 C4 N2 -97.2(3) 2_667 . . . ?
Ag01 S3 C17 N6 93.5(3) . . . . ?
Ag01 S3 C17 N5 -87.8(3) . . . . ?
Ag01 S2 C15 N4 -104.6(3) . . . . ?
Ag01 S2 C15 N3 76.3(3) . . . . ?
Ag01 S4 C29 N7 139.7(2) 2_566 . . . ?
Ag01 S4 C29 N8 -44.0(3) 2_566 . . . ?
N7 C32 C27 N8 -0.8(4) . . . . ?
N6 C20 C19 N5 0.2(5) . . . . ?
N4 C14 C13 N3 0.2(4) . . . . ?
N2 C3 C2 N1 0.5(4) . . . . ?
C15 N4 C14 C13 -0.2(4) . . . . ?
C15 N3 C13 C14 -0.2(4) . . . . ?
C15 N3 C12 C9 96.7(4) . . . . ?
C4 N1 C2 C3 -0.4(4) . . . . ?
C4 N2 C3 C2 -0.4(4) . . . . ?
C4 N2 C5 C6 136.2(3) . . . . ?
C25 C33 C24 C23 0.5(5) . . . . ?
C25 C33 C28 N7 -47.5(4) . . . . ?
C26 C22 C21 N6 -117.1(3) . . . . ?
C26 C22 C23 C24 -0.5(5) . . . . ?
C26 C25 C33 C24 -0.7(4) . . . . ?
C26 C25 C33 C28 -176.7(3) . . . . ?
C29 N7 C28 C33 -95.7(4) . . . . ?
C29 N7 C32 C27 1.6(4) . . . . ?
C29 N8 C27 C32 -0.3(4) . . . . ?
C17 N6 C21 C22 84.4(4) . . . . ?
C17 N6 C20 C19 0.4(5) . . . . ?
C17 N5 C19 C20 -0.8(5) . . . . ?
C9 C10 C11 C6 0.7(6) . . . . ?
C33 C25 C26 C22 0.3(5) . . . . ?
C33 C24 C23 C22 0.1(6) . . . . ?
C24 C33 C28 N7 136.5(3) . . . . ?
C21 N6 C17 S3 -4.5(5) . . . . ?
C21 N6 C17 N5 176.5(3) . . . . ?
C21 N6 C20 C19 -176.9(3) . . . . ?
C21 C22 C26 C25 -177.8(3) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
C28 N7 C29 S4 -2.3(4) . . . . ?
C28 N7 C29 N8 -179.3(3) . . . . ?
C28 N7 C32 C27 179.2(3) . . . . ?
C28 C33 C24 C23 176.7(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C6 C11 C10 -1.8(6) . . . . ?
C7 C6 C5 N2 116.6(4) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C12 N3 94.1(4) . . . . ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C10 C9 C12 N3 -86.1(4) . . . . ?
C32 N7 C29 S4 175.3(2) . . . . ?
C32 N7 C29 N8 -1.7(3) . . . . ?
C32 N7 C28 C33 87.1(4) . . . . ?
C23 C22 C26 C25 0.3(5) . . . . ?
C23 C22 C21 N6 64.9(4) . . . . ?
C14 N4 C15 S2 -179.2(2) . . . . ?
C14 N4 C15 N3 0.1(3) . . . . ?
C27 N8 C29 S4 -175.7(3) . . . . ?
C27 N8 C29 N7 1.2(4) . . . . ?
C20 N6 C17 S3 178.2(3) . . . . ?
C20 N6 C17 N5 -0.8(4) . . . . ?
C20 N6 C21 C22 -98.7(4) . . . . ?
C13 N3 C15 S2 179.3(2) . . . . ?
C13 N3 C15 N4 0.1(3) . . . . ?
C13 N3 C12 C9 -87.2(4) . . . . ?
C19 N5 C17 S3 -178.0(3) . . . . ?
C19 N5 C17 N6 1.0(4) . . . . ?
C12 N3 C15 S2 -4.1(5) . . . . ?
C12 N3 C15 N4 176.6(3) . . . . ?
C12 N3 C13 C14 -176.8(3) . . . . ?
C12 C9 C8 C7 178.5(3) . . . . ?
C12 C9 C10 C11 -178.9(4) . . . . ?
C1 N1 C4 S1 -2.3(5) . . . . ?
C1 N1 C4 N2 179.2(3) . . . . ?
C1 N1 C2 C3 -179.4(3) . . . . ?
C3 N2 C4 S1 -178.3(3) . . . . ?
C3 N2 C4 N1 0.2(3) . . . . ?
C3 N2 C5 C6 -48.2(5) . . . . ?
C11 C6 C7 C8 1.3(6) . . . . ?
C11 C6 C5 N2 -65.4(5) . . . . ?
C18 N5 C17 S3 2.6(5) . . . . ?
C18 N5 C17 N6 -178.4(3) . . . . ?
C18 N5 C19 C20 178.6(4) . . . . ?
C5 N2 C4 S1 -2.1(5) . . . . ?
C5 N2 C4 N1 176.5(3) . . . . ?
C5 N2 C3 C2 -176.6(4) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C5 C6 C11 C10 -179.8(4) . . . . ?
C2 N1 C4 S1 178.6(2) . . . . ?
C2 N1 C4 N2 0.1(3) . . . . ?
C30 N8 C29 S4 1.3(5) . . . . ?
C30 N8 C29 N7 178.3(3) . . . . ?
C30 N8 C27 C32 -177.3(4) . . . . ?
C16 N4 C15 S2 3.2(5) . . . . ?
C16 N4 C15 N3 -177.5(3) . . . . ?
C16 N4 C14 C13 177.4(3) . . . . ?

_olex2_date_sample_data_collection 2023-09-21
_olex2_submission_original_sample_id MB101
_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 2.079
_oxdiff_exptl_absorpt_empirical_full_min 0.728
