# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_ale230
_database_code_depnum_ccdc_archive 'CCDC 2209067'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MD22
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 Ag F3 N2 O3 S3 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         684.37

_chemical_melting_point          ?

_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                   10.2327(4)
_cell_length_b                   10.6375(3)
_cell_length_c                   12.0832(4)
_cell_angle_alpha                113.0990(10)
_cell_angle_beta                 97.0510(10)
_cell_angle_gamma                97.7960(10)
_cell_volume                     1176.07(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.4907
_cell_measurement_theta_max      28.2789
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.018
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672

_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            66088
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5840
_reflns_number_gt                5413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0517
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_number_reflns         5840
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+1.3833P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.975
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.36544(2) 0.02295(2) 0.45150(2) 0.02499(5) Uani d . . . 1 . .
Se Se1 0.64560(2) 0.07000(2) 0.35520(2) 0.01979(5) Uani d . . . 1 . .
S S1 0.90218(5) 0.42700(5) 0.80566(5) 0.02941(11) Uani d . . . 1 . .
S S2 0.54727(5) 0.49184(5) 0.71738(5) 0.02389(10) Uani d . . . 1 . .
S S3 0.14656(4) 0.21778(5) 0.33244(4) 0.01802(9) Uani d . . . 1 . .
F F1 -0.09819(12) 0.12321(16) 0.20061(12) 0.0356(3) Uani d . . . 1 . .
F F2 0.03793(15) 0.23454(16) 0.13188(13) 0.0391(3) Uani d . . . 1 . .
F F3 0.05408(15) 0.02629(15) 0.11264(12) 0.0390(3) Uani d . . . 1 . .
O O1 0.10586(15) 0.34420(15) 0.40625(14) 0.0273(3) Uani d . . . 1 . .
O O2 0.12584(14) 0.10728(14) 0.37344(13) 0.0233(3) Uani d . . . 1 . .
O O3 0.27358(14) 0.23825(15) 0.29547(14) 0.0267(3) Uani d . . . 1 . .
N N1 0.77063(15) 0.18501(16) 0.65695(15) 0.0188(3) Uani d . . . 1 . .
N N2 0.45263(15) 0.24804(16) 0.54860(14) 0.0167(3) Uani d . . . 1 . .
C C1 0.8271(2) 0.1611(2) 0.45470(19) 0.0266(4) Uani d . . . 1 . .
H H1A 0.881341 0.088310 0.444016 0.032000 Uiso calc U . R 1 . .
H H1AB 0.869260 0.224725 0.421544 0.032000 Uiso calc U . R 1 . .
C C2 0.83547(19) 0.2422(2) 0.58839(19) 0.0220(4) Uani d . . . 1 . .
C C3 0.9106(2) 0.3727(2) 0.6544(2) 0.0290(4) Uani d . . . 1 . .
H H3 0.960797 0.426187 0.620950 0.035000 Uiso calc U . R 1 . .
C C4 0.79641(19) 0.27083(19) 0.77394(18) 0.0205(4) Uani d . . . 1 . .
C C5 0.74678(19) 0.2419(2) 0.87195(18) 0.0220(4) Uani d . . . 1 . .
C C6 0.7489(2) 0.3515(2) 0.98521(19) 0.0299(5) Uani d . . . 1 . .
H H6 0.781569 0.445138 0.998163 0.036000 Uiso calc U . R 1 . .
C C7 0.7034(2) 0.3238(3) 1.0783(2) 0.0364(5) Uani d . . . 1 . .
H H7 0.705247 0.398557 1.154828 0.044000 Uiso calc U . R 1 . .
C C8 0.6555(2) 0.1882(3) 1.0604(2) 0.0366(5) Uani d . . . 1 . .
H H8 0.623361 0.169716 1.124094 0.044000 Uiso calc U . R 1 . .
C C9 0.6544(2) 0.0788(3) 0.9490(2) 0.0328(5) Uani d . . . 1 . .
H H9 0.622437 -0.014635 0.936935 0.039000 Uiso calc U . R 1 . .
C C10 0.6996(2) 0.1055(2) 0.85549(19) 0.0255(4) Uani d . . . 1 . .
H H10 0.698505 0.030186 0.779522 0.031000 Uiso calc U . R 1 . .
C C11 0.57461(19) 0.23961(19) 0.37999(17) 0.0198(4) Uani d . . . 1 . .
H H11A 0.640012 0.304642 0.363603 0.024000 Uiso calc U . R 1 . .
H H11B 0.490247 0.214344 0.319473 0.024000 Uiso calc U . R 1 . .
C C12 0.54704(18) 0.31316(19) 0.50519(17) 0.0181(3) Uani d . . . 1 . .
C C13 0.6082(2) 0.4449(2) 0.58438(19) 0.0227(4) Uani d . . . 1 . .
H H13 0.675338 0.502953 0.568306 0.027000 Uiso calc U . R 1 . .
C C14 0.44247(18) 0.33028(19) 0.66050(17) 0.0180(3) Uani d . . . 1 . .
C C15 0.35277(18) 0.29270(18) 0.73418(16) 0.0178(3) Uani d . . . 1 . .
C C16 0.4013(2) 0.3264(2) 0.85759(18) 0.0241(4) Uani d . . . 1 . .
H H16 0.491405 0.374489 0.894148 0.029000 Uiso calc U . R 1 . .
C C17 0.3179(2) 0.2896(2) 0.92676(18) 0.0286(4) Uani d . . . 1 . .
H H17 0.351386 0.311680 1.010483 0.034000 Uiso calc U . R 1 . .
C C18 0.1859(2) 0.2207(2) 0.87439(19) 0.0271(4) Uani d . . . 1 . .
H H18 0.128911 0.196304 0.922329 0.033000 Uiso calc U . R 1 . .
C C19 0.1369(2) 0.1873(2) 0.75178(19) 0.0229(4) Uani d . . . 1 . .
H H19 0.046514 0.139624 0.715870 0.027000 Uiso calc U . R 1 . .
C C20 0.21988(19) 0.2235(2) 0.68122(17) 0.0199(4) Uani d . . . 1 . .
H H20 0.186116 0.201100 0.597493 0.024000 Uiso calc U . R 1 . .
C C21 0.0286(2) 0.1472(2) 0.18684(19) 0.0255(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 . 2.2056(15) ?
Ag1 N1 2_656 2.2342(16) ?
Ag1 Se1 2_656 2.8797(2) ?
Ag1 Ag1 2_656 3.0359(3) ?
Se1 C11 . 1.9640(18) ?
Se1 C1 . 1.971(2) ?
S1 C3 . 1.705(2) ?
S1 C4 . 1.729(2) ?
S2 C13 . 1.709(2) ?
S2 C14 . 1.7229(19) ?
S3 O3 . 1.4417(14) ?
S3 O1 . 1.4420(14) ?
S3 O2 . 1.4447(14) ?
S3 C21 . 1.820(2) ?
F1 C21 . 1.331(2) ?
F2 C21 . 1.337(2) ?
F3 C21 . 1.331(3) ?
N1 C4 . 1.316(2) ?
N1 C2 . 1.385(2) ?
N2 C14 . 1.317(2) ?
N2 C12 . 1.384(2) ?
C1 C2 . 1.488(3) ?
C2 C3 . 1.358(3) ?
C4 C5 . 1.465(3) ?
C5 C10 . 1.392(3) ?
C5 C6 . 1.402(3) ?
C6 C7 . 1.385(3) ?
C7 C8 . 1.381(4) ?
C8 C9 . 1.389(3) ?
C9 C10 . 1.384(3) ?
C11 C12 . 1.489(3) ?
C12 C13 . 1.354(3) ?
C14 C15 . 1.475(3) ?
C15 C20 . 1.395(3) ?
C15 C16 . 1.396(3) ?
C16 C17 . 1.386(3) ?
C17 C18 . 1.385(3) ?
C18 C19 . 1.389(3) ?
C19 C20 . 1.394(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N1 . 2_656 165.16(6) ?
N2 Ag1 Se1 . 2_656 104.13(4) ?
N1 Ag1 Se1 2_656 2_656 81.39(4) ?
N2 Ag1 Ag1 . 2_656 86.35(4) ?
N1 Ag1 Ag1 2_656 2_656 108.45(4) ?
Se1 Ag1 Ag1 2_656 2_656 67.114(7) ?
C11 Se1 C1 . . 97.80(9) ?
C11 Se1 Ag1 . 2_656 115.07(5) ?
C1 Se1 Ag1 . 2_656 80.20(6) ?
C3 S1 C4 . . 90.31(10) ?
C13 S2 C14 . . 90.21(9) ?
O3 S3 O1 . . 114.96(9) ?
O3 S3 O2 . . 114.95(9) ?
O1 S3 O2 . . 114.98(9) ?
O3 S3 C21 . . 102.00(9) ?
O1 S3 C21 . . 104.67(10) ?
O2 S3 C21 . . 102.85(9) ?
C4 N1 C2 . . 111.69(16) ?
C4 N1 Ag1 . 2_656 133.06(13) ?
C2 N1 Ag1 . 2_656 115.08(12) ?
C14 N2 C12 . . 111.32(15) ?
C14 N2 Ag1 . . 126.06(13) ?
C12 N2 Ag1 . . 121.60(12) ?
C2 C1 Se1 . . 116.45(14) ?
C3 C2 N1 . . 114.49(19) ?
C3 C2 C1 . . 124.16(19) ?
N1 C2 C1 . . 121.26(17) ?
C2 C3 S1 . . 110.44(16) ?
N1 C4 C5 . . 125.87(17) ?
N1 C4 S1 . . 113.07(15) ?
C5 C4 S1 . . 121.04(14) ?
C10 C5 C6 . . 118.8(2) ?
C10 C5 C4 . . 120.77(17) ?
C6 C5 C4 . . 120.37(19) ?
C7 C6 C5 . . 120.3(2) ?
C8 C7 C6 . . 120.3(2) ?
C7 C8 C9 . . 119.8(2) ?
C10 C9 C8 . . 120.2(2) ?
C9 C10 C5 . . 120.5(2) ?
C12 C11 Se1 . . 114.20(13) ?
C13 C12 N2 . . 114.80(17) ?
C13 C12 C11 . . 124.64(17) ?
N2 C12 C11 . . 120.56(16) ?
C12 C13 S2 . . 110.27(15) ?
N2 C14 C15 . . 125.31(16) ?
N2 C14 S2 . . 113.41(14) ?
C15 C14 S2 . . 121.28(13) ?
C20 C15 C16 . . 119.82(18) ?
C20 C15 C14 . . 120.39(16) ?
C16 C15 C14 . . 119.79(17) ?
C17 C16 C15 . . 120.00(19) ?
C18 C17 C16 . . 120.31(19) ?
C17 C18 C19 . . 119.97(19) ?
C18 C19 C20 . . 120.24(19) ?
C19 C20 C15 . . 119.66(18) ?
F3 C21 F1 . . 107.43(17) ?
F3 C21 F2 . . 108.59(17) ?
F1 C21 F2 . . 107.66(17) ?
F3 C21 S3 . . 109.68(14) ?
F1 C21 S3 . . 112.02(14) ?
F2 C21 S3 . . 111.32(15) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C2 C3 . . . . -0.2(2) ?
Ag1 N1 C2 C3 2_656 . . . 175.69(14) ?
C4 N1 C2 C1 . . . . 176.65(17) ?
Ag1 N1 C2 C1 2_656 . . . -7.5(2) ?
Se1 C1 C2 C3 . . . . -133.24(19) ?
Se1 C1 C2 N1 . . . . 50.2(2) ?
N1 C2 C3 S1 . . . . 0.3(2) ?
C1 C2 C3 S1 . . . . -176.47(16) ?
C4 S1 C3 C2 . . . . -0.20(16) ?
C2 N1 C4 C5 . . . . -178.42(17) ?
Ag1 N1 C4 C5 2_656 . . . 6.7(3) ?
C2 N1 C4 S1 . . . . 0.0(2) ?
Ag1 N1 C4 S1 2_656 . . . -174.86(9) ?
C3 S1 C4 N1 . . . . 0.10(15) ?
C3 S1 C4 C5 . . . . 178.63(16) ?
N1 C4 C5 C10 . . . . 19.2(3) ?
S1 C4 C5 C10 . . . . -159.12(16) ?
N1 C4 C5 C6 . . . . -162.23(19) ?
S1 C4 C5 C6 . . . . 19.4(3) ?
C10 C5 C6 C7 . . . . -0.6(3) ?
C4 C5 C6 C7 . . . . -179.20(19) ?
C5 C6 C7 C8 . . . . -0.1(3) ?
C6 C7 C8 C9 . . . . 0.8(3) ?
C7 C8 C9 C10 . . . . -0.8(3) ?
C8 C9 C10 C5 . . . . 0.0(3) ?
C6 C5 C10 C9 . . . . 0.6(3) ?
C4 C5 C10 C9 . . . . 179.22(19) ?
C14 N2 C12 C13 . . . . -0.1(2) ?
Ag1 N2 C12 C13 . . . . -169.17(13) ?
C14 N2 C12 C11 . . . . -179.66(16) ?
Ag1 N2 C12 C11 . . . . 11.3(2) ?
Se1 C11 C12 C13 . . . . 118.30(19) ?
Se1 C11 C12 N2 . . . . -62.2(2) ?
N2 C12 C13 S2 . . . . -0.3(2) ?
C11 C12 C13 S2 . . . . 179.23(15) ?
C14 S2 C13 C12 . . . . 0.48(16) ?
C12 N2 C14 C15 . . . . -179.10(17) ?
Ag1 N2 C14 C15 . . . . -10.6(3) ?
C12 N2 C14 S2 . . . . 0.5(2) ?
Ag1 N2 C14 S2 . . . . 168.95(8) ?
C13 S2 C14 N2 . . . . -0.56(15) ?
C13 S2 C14 C15 . . . . 179.03(16) ?
N2 C14 C15 C20 . . . . -44.2(3) ?
S2 C14 C15 C20 . . . . 136.22(16) ?
N2 C14 C15 C16 . . . . 135.6(2) ?
S2 C14 C15 C16 . . . . -43.9(2) ?
C20 C15 C16 C17 . . . . 0.7(3) ?
C14 C15 C16 C17 . . . . -179.12(18) ?
C15 C16 C17 C18 . . . . -0.7(3) ?
C16 C17 C18 C19 . . . . 0.5(3) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C18 C19 C20 C15 . . . . 0.4(3) ?
C16 C15 C20 C19 . . . . -0.6(3) ?
C14 C15 C20 C19 . . . . 179.26(17) ?
O3 S3 C21 F3 . . . . 62.28(16) ?
O1 S3 C21 F3 . . . . -177.61(14) ?
O2 S3 C21 F3 . . . . -57.11(16) ?
O3 S3 C21 F1 . . . . -178.52(15) ?
O1 S3 C21 F1 . . . . -58.41(17) ?
O2 S3 C21 F1 . . . . 62.09(17) ?
O3 S3 C21 F2 . . . . -57.91(16) ?
O1 S3 C21 F2 . . . . 62.20(16) ?
O2 S3 C21 F2 . . . . -177.30(15) ?

####################################################################### 
# 
# 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_ale254
_database_code_depnum_ccdc_archive 'CCDC 2209068'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ROX-103
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Ag2 F12 N6 O14 S4 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1514.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8868(4)
_cell_length_b                   8.8596(3)
_cell_length_c                   28.9794(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.6370(10)
_cell_angle_gamma                90
_cell_volume                     2537.36(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.1963
_cell_measurement_theta_max      28.3413
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.097
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496

_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.80

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            64785
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;
;

_reflns_number_total             6345
_reflns_number_gt                5810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0937
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_number_reflns         6345
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+4.6329P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.831
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.44488(2) 0.42871(2) 0.57659(2) 0.01675(7) Uani d . . . 1 . .
Se Se1 0.39037(3) 0.78913(3) 0.42760(2) 0.01276(8) Uani d . . . 1 . .
S S1 0.24967(7) 0.26444(8) 0.48965(2) 0.01396(14) Uani d . . . 1 . .
S S2 0.42712(7) 0.28360(8) 0.69015(3) 0.01669(15) Uani d . . . 1 . .
F F1 0.0065(2) 0.3664(3) 0.46978(8) 0.0356(5) Uani d . . . 1 . .
F F2 0.0235(2) 0.1237(3) 0.47072(9) 0.0401(5) Uani d . . . 1 . .
F F3 0.0246(2) 0.2477(3) 0.53463(8) 0.0456(6) Uani d . . . 1 . .
F F4 0.2144(2) 0.2570(2) 0.74171(7) 0.0288(4) Uani d . . . 1 . .
F F5 0.2940(3) 0.0471(2) 0.71762(9) 0.0393(6) Uani d . . . 1 . .
F F6 0.3982(2) 0.1674(3) 0.77214(7) 0.0388(5) Uani d . . . 1 . .
O O1 0.3517(2) 1.2302(2) 0.25803(8) 0.0221(5) Uani d . . . 1 . .
O O2 0.2739(2) 0.2541(3) 0.44085(7) 0.0205(4) Uani d . . . 1 . .
O O3 0.2810(3) 0.4102(2) 0.50942(8) 0.0251(5) Uani d . . . 1 . .
O O4 0.2976(2) 0.1379(3) 0.51672(8) 0.0234(5) Uani d . . . 1 . .
O O5 0.3379(3) 0.2890(3) 0.64989(8) 0.0292(5) Uani d . . . 1 . .
O O6 0.4546(3) 0.4261(3) 0.71170(10) 0.0297(5) Uani d . . . 1 . .
O O7 0.5450(2) 0.1881(3) 0.68567(9) 0.0273(5) Uani d . . . 1 . .
N N1 0.2702(2) 1.0395(3) 0.33183(8) 0.0134(4) Uani d . . . 1 . .
H H1 0.337973 0.956449 0.328926 0.016000 Uiso calc U . R 1 . .
N N2 0.3469(3) 0.7735(3) 0.57165(8) 0.0151(5) Uani d . . . 1 . .
N N3 0.3509(3) 0.6427(3) 0.59607(8) 0.0151(5) Uani d . . . 1 . .
C C1 0.2298(3) 0.7270(3) 0.39258(9) 0.0138(5) Uani d . . . 1 . .
C C2 0.1449(3) 0.8346(3) 0.37125(10) 0.0145(5) Uani d . . . 1 . .
C C3 0.0252(3) 0.7857(3) 0.34984(11) 0.0196(6) Uani d . . . 1 . .
H H3 -0.033617 0.857219 0.335364 0.024000 Uiso calc U . R 1 . .
C C4 -0.0098(3) 0.6333(4) 0.34928(11) 0.0216(6) Uani d . . . 1 . .
H H4 -0.092127 0.601603 0.334557 0.026000 Uiso calc U . R 1 . .
C C5 0.0752(3) 0.5284(3) 0.37014(11) 0.0211(6) Uani d . . . 1 . .
H H5 0.051306 0.424532 0.369694 0.025000 Uiso calc U . R 1 . .
C C6 0.1958(3) 0.5744(3) 0.39184(10) 0.0178(6) Uani d . . . 1 . .
H H6 0.254467 0.502091 0.406044 0.021000 Uiso calc U . R 1 . .
C C7 0.1799(3) 1.0000(3) 0.37139(10) 0.0154(5) Uani d . . . 1 . .
H H7A 0.226580 1.026168 0.400992 0.018000 Uiso calc U . R 1 . .
H H7B 0.095694 1.060217 0.368822 0.018000 Uiso calc U . R 1 . .
C C8 0.1912(3) 1.0501(3) 0.28666(10) 0.0178(6) Uani d . . . 1 . .
H H8A 0.120040 1.128173 0.288928 0.021000 Uiso calc U . R 1 . .
H H8B 0.146712 0.952290 0.279729 0.021000 Uiso calc U . R 1 . .
C C9 0.2856(3) 1.0905(3) 0.24833(11) 0.0207(6) Uani d . . . 1 . .
H H9A 0.354015 1.009863 0.245149 0.025000 Uiso calc U . R 1 . .
H H9B 0.233428 1.098390 0.218759 0.025000 Uiso calc U . R 1 . .
C C10 0.4331(3) 1.2190(4) 0.29932(11) 0.0214(6) Uani d . . . 1 . .
H H10A 0.481634 1.315379 0.304767 0.026000 Uiso calc U . R 1 . .
H H10B 0.501371 1.138396 0.295777 0.026000 Uiso calc U . R 1 . .
C C11 0.3468(3) 1.1837(3) 0.34045(11) 0.0188(6) Uani d . . . 1 . .
H H11A 0.405211 1.173404 0.368587 0.023000 Uiso calc U . R 1 . .
H H11B 0.282378 1.267353 0.345392 0.023000 Uiso calc U . R 1 . .
C C12 0.3022(3) 0.7749(3) 0.48787(9) 0.0154(5) Uani d . . . 1 . .
H H12A 0.236283 0.858174 0.490847 0.018000 Uiso calc U . R 1 . .
H H12B 0.252676 0.678116 0.489838 0.018000 Uiso calc U . R 1 . .
C C13 0.4080(3) 0.7843(3) 0.52660(10) 0.0158(5) Uani d . . . 1 . .
H H13A 0.474176 0.701406 0.523258 0.019000 Uiso calc U . R 1 . .
H H13B 0.457286 0.881149 0.524431 0.019000 Uiso calc U . R 1 . .
C C14 0.2770(3) 0.8815(4) 0.59397(11) 0.0212(6) Uani d . . . 1 . .
H H14 0.260999 0.981947 0.583674 0.025000 Uiso calc U . R 1 . .
C C15 0.2334(3) 0.8184(4) 0.63438(11) 0.0215(6) Uani d . . . 1 . .
H H15 0.181174 0.865323 0.657374 0.026000 Uiso calc U . R 1 . .
C C16 0.2824(3) 0.6705(3) 0.63426(10) 0.0170(6) Uani d . . . 1 . .
H H16 0.268944 0.599212 0.658164 0.020000 Uiso calc U . R 1 . .
C C17 0.0653(3) 0.2505(4) 0.49161(12) 0.0256(7) Uani d . . . 1 . .
C C18 0.3276(3) 0.1835(4) 0.73252(10) 0.0205(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N3 . 2.192(2) ?
Ag1 O3 . 2.502(2) ?
Ag1 Se1 3_666 2.5306(3) ?
Se1 C1 . 1.939(3) ?
Se1 C12 . 1.978(3) ?
S1 O4 . 1.441(2) ?
S1 O3 . 1.443(2) ?
S1 O2 . 1.444(2) ?
S1 C17 . 1.829(3) ?
S2 O6 . 1.431(3) ?
S2 O5 . 1.443(3) ?
S2 O7 . 1.449(2) ?
S2 C18 . 1.825(3) ?
F1 C17 . 1.331(4) ?
F2 C17 . 1.336(4) ?
F3 C17 . 1.321(4) ?
F4 C18 . 1.328(4) ?
F5 C18 . 1.322(4) ?
F6 C18 . 1.334(4) ?
O1 C9 . 1.424(4) ?
O1 C10 . 1.426(4) ?
N1 C11 . 1.502(4) ?
N1 C8 . 1.508(4) ?
N1 C7 . 1.514(4) ?
N2 C14 . 1.356(4) ?
N2 N3 . 1.358(3) ?
N2 C13 . 1.457(4) ?
N3 C16 . 1.337(4) ?
C1 C6 . 1.393(4) ?
C1 C2 . 1.402(4) ?
C2 C3 . 1.390(4) ?
C2 C7 . 1.505(4) ?
C3 C4 . 1.394(4) ?
C4 C5 . 1.380(5) ?
C5 C6 . 1.393(4) ?
C8 C9 . 1.514(4) ?
C10 C11 . 1.518(4) ?
C12 C13 . 1.514(4) ?
C14 C15 . 1.378(4) ?
C15 C16 . 1.397(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ag1 O3 . . 89.26(8) ?
N3 Ag1 Se1 . 3_666 161.81(7) ?
O3 Ag1 Se1 . 3_666 108.43(5) ?
C1 Se1 C12 . . 93.98(12) ?
C1 Se1 Ag1 . 3_666 106.06(8) ?
C12 Se1 Ag1 . 3_666 107.11(9) ?
O4 S1 O3 . . 114.65(14) ?
O4 S1 O2 . . 115.01(14) ?
O3 S1 O2 . . 113.93(14) ?
O4 S1 C17 . . 104.06(15) ?
O3 S1 C17 . . 104.54(16) ?
O2 S1 C17 . . 102.67(15) ?
O6 S2 O5 . . 115.31(16) ?
O6 S2 O7 . . 114.26(16) ?
O5 S2 O7 . . 114.92(16) ?
O6 S2 C18 . . 103.57(15) ?
O5 S2 C18 . . 103.38(15) ?
O7 S2 C18 . . 103.12(15) ?
C9 O1 C10 . . 110.5(2) ?
S1 O3 Ag1 . . 119.62(13) ?
C11 N1 C8 . . 109.7(2) ?
C11 N1 C7 . . 112.1(2) ?
C8 N1 C7 . . 111.7(2) ?
C14 N2 N3 . . 111.2(2) ?
C14 N2 C13 . . 127.7(2) ?
N3 N2 C13 . . 121.1(2) ?
C16 N3 N2 . . 105.4(2) ?
C16 N3 Ag1 . . 126.96(19) ?
N2 N3 Ag1 . . 127.61(18) ?
C6 C1 C2 . . 120.8(3) ?
C6 C1 Se1 . . 118.5(2) ?
C2 C1 Se1 . . 120.6(2) ?
C3 C2 C1 . . 118.4(3) ?
C3 C2 C7 . . 119.8(3) ?
C1 C2 C7 . . 121.7(3) ?
C2 C3 C4 . . 121.1(3) ?
C5 C4 C3 . . 119.9(3) ?
C4 C5 C6 . . 120.2(3) ?
C5 C6 C1 . . 119.6(3) ?
C2 C7 N1 . . 111.3(2) ?
N1 C8 C9 . . 109.7(3) ?
O1 C9 C8 . . 110.5(2) ?
O1 C10 C11 . . 110.9(3) ?
N1 C11 C10 . . 109.7(2) ?
C13 C12 Se1 . . 109.80(19) ?
N2 C13 C12 . . 111.4(2) ?
N2 C14 C15 . . 107.1(3) ?
C14 C15 C16 . . 105.1(3) ?
N3 C16 C15 . . 111.1(3) ?
F3 C17 F1 . . 108.8(3) ?
F3 C17 F2 . . 108.2(3) ?
F1 C17 F2 . . 107.9(3) ?
F3 C17 S1 . . 111.2(2) ?
F1 C17 S1 . . 110.8(2) ?
F2 C17 S1 . . 109.8(2) ?
F5 C18 F4 . . 107.9(3) ?
F5 C18 F6 . . 107.7(3) ?
F4 C18 F6 . . 107.6(3) ?
F5 C18 S2 . . 111.1(2) ?
F4 C18 S2 . . 111.7(2) ?
F6 C18 S2 . . 110.6(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 S1 O3 Ag1 . . . . 11.5(2) ?
O2 S1 O3 Ag1 . . . . -123.96(15) ?
C17 S1 O3 Ag1 . . . . 124.76(16) ?
C14 N2 N3 C16 . . . . -0.2(3) ?
C13 N2 N3 C16 . . . . -177.9(3) ?
C14 N2 N3 Ag1 . . . . 178.4(2) ?
C13 N2 N3 Ag1 . . . . 0.7(4) ?
C6 C1 C2 C3 . . . . 0.8(4) ?
Se1 C1 C2 C3 . . . . -174.7(2) ?
C6 C1 C2 C7 . . . . -179.7(3) ?
Se1 C1 C2 C7 . . . . 4.9(4) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C7 C2 C3 C4 . . . . -179.9(3) ?
C2 C3 C4 C5 . . . . -0.1(5) ?
C3 C4 C5 C6 . . . . 0.1(5) ?
C4 C5 C6 C1 . . . . 0.3(5) ?
C2 C1 C6 C5 . . . . -0.8(4) ?
Se1 C1 C6 C5 . . . . 174.7(2) ?
C3 C2 C7 N1 . . . . -94.7(3) ?
C1 C2 C7 N1 . . . . 85.7(3) ?
C11 N1 C7 C2 . . . . -159.1(2) ?
C8 N1 C7 C2 . . . . 77.4(3) ?
C11 N1 C8 C9 . . . . 54.8(3) ?
C7 N1 C8 C9 . . . . 179.7(2) ?
C10 O1 C9 C8 . . . . 62.2(3) ?
N1 C8 C9 O1 . . . . -58.7(3) ?
C9 O1 C10 C11 . . . . -61.8(3) ?
C8 N1 C11 C10 . . . . -54.2(3) ?
C7 N1 C11 C10 . . . . -178.8(2) ?
O1 C10 C11 N1 . . . . 57.7(3) ?
C14 N2 C13 C12 . . . . -75.7(4) ?
N3 N2 C13 C12 . . . . 101.6(3) ?
Se1 C12 C13 N2 . . . . -179.74(19) ?
N3 N2 C14 C15 . . . . -0.2(4) ?
C13 N2 C14 C15 . . . . 177.3(3) ?
N2 C14 C15 C16 . . . . 0.5(4) ?
N2 N3 C16 C15 . . . . 0.5(3) ?
Ag1 N3 C16 C15 . . . . -178.1(2) ?
C14 C15 C16 N3 . . . . -0.6(4) ?
O4 S1 C17 F3 . . . . 55.5(3) ?
O3 S1 C17 F3 . . . . -65.1(3) ?
O2 S1 C17 F3 . . . . 175.7(3) ?
O4 S1 C17 F1 . . . . 176.7(2) ?
O3 S1 C17 F1 . . . . 56.1(3) ?
O2 S1 C17 F1 . . . . -63.1(3) ?
O4 S1 C17 F2 . . . . -64.2(3) ?
O3 S1 C17 F2 . . . . 175.2(2) ?
O2 S1 C17 F2 . . . . 56.0(3) ?
O6 S2 C18 F5 . . . . -179.7(2) ?
O5 S2 C18 F5 . . . . 59.6(3) ?
O7 S2 C18 F5 . . . . -60.4(3) ?
O6 S2 C18 F4 . . . . 59.7(3) ?
O5 S2 C18 F4 . . . . -61.0(3) ?
O7 S2 C18 F4 . . . . 179.0(2) ?
O6 S2 C18 F6 . . . . -60.2(3) ?
O5 S2 C18 F6 . . . . 179.2(2) ?
O7 S2 C18 F6 . . . . 59.1(3) ?

####################################################################### 
# 
# 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_ale185
_database_code_depnum_ccdc_archive 'CCDC 2209069'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Rox101
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Ag F3 N2 O3 S2 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         672.38

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4570(2)
_cell_length_b                   15.9675(4)
_cell_length_c                   14.6466(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.6270(10)
_cell_angle_gamma                90
_cell_volume                     2386.43(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2.8504
_cell_measurement_theta_max      28.2496
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       bock
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.127
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336

_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.73

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            67318
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             5921
_reflns_number_gt                5617
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0471
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+2.8361P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.73577(2) 0.37240(2) 0.29589(2) 0.01574(4) Uani d . . . 1 . .
Se Se1 0.59146(2) 0.34108(2) 0.11617(2) 0.01602(4) Uani d . . . 1 . .
S S1 0.33278(4) 0.33454(3) 0.39323(3) 0.01834(8) Uani d . . . 1 . .
S S2 0.98418(4) 0.25244(3) 0.36921(3) 0.01745(8) Uani d . . . 1 . .
F F1 1.02950(15) 0.11363(7) 0.46611(10) 0.0386(3) Uani d . . . 1 . .
F F2 0.96076(16) 0.21457(10) 0.53887(9) 0.0484(4) Uani d . . . 1 . .
F F3 1.15820(15) 0.21479(11) 0.52090(12) 0.0582(5) Uani d . . . 1 . .
O O1 0.84847(14) 0.23192(13) 0.34002(11) 0.0419(4) Uani d . . . 1 . .
O O2 1.06837(15) 0.22091(10) 0.31295(11) 0.0336(3) Uani d . . . 1 . .
O O3 1.0048(2) 0.33849(10) 0.39641(12) 0.0516(5) Uani d . . . 1 . .
N N1 0.80185(13) 0.50053(9) 0.25144(9) 0.0133(3) Uani d . . . 1 . .
N N2 0.54624(13) 0.32593(8) 0.33533(10) 0.0131(3) Uani d . . . 1 . .
C C1 0.50724(16) 0.44797(10) 0.11964(11) 0.0138(3) Uani d . . . 1 . .
C C2 0.58313(16) 0.52106(10) 0.13737(11) 0.0132(3) Uani d . . . 1 . .
C C3 0.51738(17) 0.59762(10) 0.13336(11) 0.0157(3) Uani d . . . 1 . .
H H3 0.567047 0.647888 0.143656 0.019 Uiso calc U . R 1 . .
C C4 0.38168(17) 0.60232(11) 0.11476(12) 0.0177(3) Uani d . . . 1 . .
H H4 0.339364 0.655075 0.113661 0.021 Uiso calc U . R 1 . .
C C5 0.30809(17) 0.52921(11) 0.09773(12) 0.0179(3) Uani d . . . 1 . .
H H5 0.215109 0.531751 0.085037 0.021 Uiso calc U . R 1 . .
C C6 0.37102(17) 0.45243(11) 0.09935(11) 0.0173(3) Uani d . . . 1 . .
H H6 0.320696 0.402578 0.086506 0.021 Uiso calc U . R 1 . .
C C7 0.73120(16) 0.52096(10) 0.15394(11) 0.0151(3) Uani d . . . 1 . .
H H7A 0.757579 0.479891 0.110864 0.018 Uiso calc U . R 1 . .
H H7AB 0.760131 0.576925 0.137491 0.018 Uiso calc U . R 1 . .
C C8 0.77483(17) 0.56689(11) 0.31639(12) 0.0170(3) Uani d . . . 1 . .
H H8A 0.678826 0.574035 0.307247 0.02 Uiso calc U . R 1 . .
H H8AB 0.811677 0.620568 0.300104 0.02 Uiso calc U . R 1 . .
C C9 0.83155(19) 0.54778(13) 0.41852(12) 0.0231(4) Uani d . . . 1 . .
H H9A 0.800727 0.49276 0.434139 0.035 Uiso calc U . R 1 . .
H H9B 0.803168 0.590702 0.457645 0.035 Uiso calc U . R 1 . .
H H9C 0.927447 0.547531 0.429854 0.035 Uiso calc U . R 1 . .
C C10 0.94556(16) 0.50003(11) 0.25429(12) 0.0172(3) Uani d . . . 1 . .
H H10A 0.993352 0.489396 0.319422 0.021 Uiso calc U . R 1 . .
H H10B 0.971533 0.55622 0.236232 0.021 Uiso calc U . R 1 . .
C C11 0.98753(18) 0.43525(12) 0.19079(13) 0.0221(4) Uani d . . . 1 . .
H H11A 0.959058 0.453074 0.12547 0.033 Uiso calc U . R 1 . .
H H11B 0.94745 0.381153 0.199324 0.033 Uiso calc U . R 1 . .
H H11C 1.083173 0.429725 0.206594 0.033 Uiso calc U . R 1 . .
C C12 0.47613(18) 0.26997(10) 0.17289(12) 0.0182(3) Uani d . . . 1 . .
H H12A 0.392503 0.26222 0.126628 0.022 Uiso calc U . R 1 . .
H H12B 0.517504 0.214164 0.185428 0.022 Uiso calc U . R 1 . .
C C13 0.44586(16) 0.30198(10) 0.26144(11) 0.0149(3) Uani d . . . 1 . .
C C14 0.32437(17) 0.30446(11) 0.28002(12) 0.0179(3) Uani d . . . 1 . .
H H14 0.245613 0.291314 0.236241 0.021 Uiso calc U . R 1 . .
C C15 0.50031(16) 0.34460(10) 0.40970(11) 0.0137(3) Uani d . . . 1 . .
C C16 0.58183(16) 0.36913(10) 0.50058(11) 0.0138(3) Uani d . . . 1 . .
C C17 0.52995(17) 0.41863(10) 0.56256(11) 0.0155(3) Uani d . . . 1 . .
H H17 0.441688 0.437306 0.545387 0.019 Uiso calc U . R 1 . .
C C18 0.60682(18) 0.44056(11) 0.64900(12) 0.0183(3) Uani d . . . 1 . .
H H18 0.571945 0.475157 0.690402 0.022 Uiso calc U . R 1 . .
C C19 0.73488(18) 0.41170(12) 0.67468(12) 0.0209(3) Uani d . . . 1 . .
H H19 0.787214 0.425924 0.734199 0.025 Uiso calc U . R 1 . .
C C20 0.78697(17) 0.36208(12) 0.61375(13) 0.0211(3) Uani d . . . 1 . .
H H20 0.874649 0.342466 0.631754 0.025 Uiso calc U . R 1 . .
C C21 0.71105(17) 0.34119(11) 0.52669(12) 0.0169(3) Uani d . . . 1 . .
H H21 0.747101 0.307837 0.484839 0.02 Uiso calc U . R 1 . .
C C22 1.03573(19) 0.19614(12) 0.47952(14) 0.0237(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.2986(14) ?
Ag1 N2 . 2.3049(13) ?
Ag1 O1 . 2.5506(19) ?
Ag1 Se1 . 2.7784(2) ?
Se1 C1 . 1.9264(16) ?
Se1 C12 . 1.9677(17) ?
S1 C14 . 1.7101(18) ?
S1 C15 . 1.7228(17) ?
S2 O2 . 1.4228(14) ?
S2 O1 . 1.4278(14) ?
S2 O3 . 1.4338(16) ?
S2 C22 . 1.8244(19) ?
F1 C22 . 1.332(2) ?
F2 C22 . 1.325(2) ?
F3 C22 . 1.325(2) ?
N1 C8 . 1.492(2) ?
N1 C7 . 1.493(2) ?
N1 C10 . 1.494(2) ?
N2 C15 . 1.317(2) ?
N2 C13 . 1.387(2) ?
C1 C6 . 1.392(2) ?
C1 C2 . 1.403(2) ?
C2 C3 . 1.397(2) ?
C2 C7 . 1.514(2) ?
C3 C4 . 1.387(2) ?
C4 C5 . 1.390(2) ?
C5 C6 . 1.389(2) ?
C8 C9 . 1.515(2) ?
C10 C11 . 1.519(2) ?
C12 C13 . 1.491(2) ?
C13 C14 . 1.357(2) ?
C15 C16 . 1.468(2) ?
C16 C21 . 1.395(2) ?
C16 C17 . 1.399(2) ?
C17 C18 . 1.388(2) ?
C18 C19 . 1.388(3) ?
C19 C20 . 1.390(3) ?
C20 C21 . 1.387(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N2 . . 133.29(5) ?
N1 Ag1 O1 . . 134.72(5) ?
N2 Ag1 O1 . . 91.62(5) ?
N1 Ag1 Se1 . . 91.52(3) ?
N2 Ag1 Se1 . . 82.00(3) ?
O1 Ag1 Se1 . . 101.94(4) ?
C1 Se1 C12 . . 100.03(7) ?
C1 Se1 Ag1 . . 88.41(5) ?
C12 Se1 Ag1 . . 87.71(5) ?
C14 S1 C15 . . 89.84(8) ?
O2 S2 O1 . . 116.47(11) ?
O2 S2 O3 . . 115.16(12) ?
O1 S2 O3 . . 112.50(13) ?
O2 S2 C22 . . 103.78(9) ?
O1 S2 C22 . . 103.53(9) ?
O3 S2 C22 . . 103.22(9) ?
S2 O1 Ag1 . . 104.36(10) ?
C8 N1 C7 . . 109.37(12) ?
C8 N1 C10 . . 108.39(13) ?
C7 N1 C10 . . 108.19(12) ?
C8 N1 Ag1 . . 109.94(10) ?
C7 N1 Ag1 . . 110.41(10) ?
C10 N1 Ag1 . . 110.49(10) ?
C15 N2 C13 . . 110.93(14) ?
C15 N2 Ag1 . . 128.56(11) ?
C13 N2 Ag1 . . 116.04(10) ?
C6 C1 C2 . . 120.53(15) ?
C6 C1 Se1 . . 119.48(12) ?
C2 C1 Se1 . . 119.90(12) ?
C3 C2 C1 . . 117.82(15) ?
C3 C2 C7 . . 118.96(14) ?
C1 C2 C7 . . 123.09(14) ?
C4 C3 C2 . . 121.89(16) ?
C3 C4 C5 . . 119.47(16) ?
C6 C5 C4 . . 119.76(16) ?
C5 C6 C1 . . 120.50(16) ?
N1 C7 C2 . . 115.36(13) ?
N1 C8 C9 . . 113.51(14) ?
N1 C10 C11 . . 114.21(14) ?
C13 C12 Se1 . . 115.83(11) ?
C14 C13 N2 . . 114.69(15) ?
C14 C13 C12 . . 124.79(16) ?
N2 C13 C12 . . 120.33(15) ?
C13 C14 S1 . . 110.53(13) ?
N2 C15 C16 . . 124.45(15) ?
N2 C15 S1 . . 113.99(12) ?
C16 C15 S1 . . 121.53(12) ?
C21 C16 C17 . . 119.51(15) ?
C21 C16 C15 . . 119.93(15) ?
C17 C16 C15 . . 120.54(15) ?
C18 C17 C16 . . 120.32(16) ?
C19 C18 C17 . . 119.69(16) ?
C18 C19 C20 . . 120.36(17) ?
C21 C20 C19 . . 120.07(17) ?
C20 C21 C16 . . 120.04(16) ?
F2 C22 F3 . . 107.54(18) ?
F2 C22 F1 . . 107.44(16) ?
F3 C22 F1 . . 107.51(16) ?
F2 C22 S2 . . 111.66(12) ?
F3 C22 S2 . . 111.30(14) ?
F1 C22 S2 . . 111.19(14) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S2 O1 Ag1 . . . . -114.81(9) ?
O3 S2 O1 Ag1 . . . . 21.27(11) ?
C22 S2 O1 Ag1 . . . . 132.02(8) ?
C6 C1 C2 C3 . . . . -0.4(2) ?
Se1 C1 C2 C3 . . . . 176.04(11) ?
C6 C1 C2 C7 . . . . -176.11(15) ?
Se1 C1 C2 C7 . . . . 0.3(2) ?
C1 C2 C3 C4 . . . . 1.5(2) ?
C7 C2 C3 C4 . . . . 177.43(15) ?
C2 C3 C4 C5 . . . . -1.3(2) ?
C3 C4 C5 C6 . . . . -0.1(2) ?
C4 C5 C6 C1 . . . . 1.2(2) ?
C2 C1 C6 C5 . . . . -1.0(2) ?
Se1 C1 C6 C5 . . . . -177.41(12) ?
C8 N1 C7 C2 . . . . -64.26(17) ?
C10 N1 C7 C2 . . . . 177.87(13) ?
Ag1 N1 C7 C2 . . . . 56.84(15) ?
C3 C2 C7 N1 . . . . 101.67(17) ?
C1 C2 C7 N1 . . . . -82.64(19) ?
C7 N1 C8 C9 . . . . 174.45(14) ?
C10 N1 C8 C9 . . . . -67.80(17) ?
Ag1 N1 C8 C9 . . . . 53.07(16) ?
C8 N1 C10 C11 . . . . -179.80(14) ?
C7 N1 C10 C11 . . . . -61.30(18) ?
Ag1 N1 C10 C11 . . . . 59.68(16) ?
C15 N2 C13 C14 . . . . 1.3(2) ?
Ag1 N2 C13 C14 . . . . -157.03(12) ?
C15 N2 C13 C12 . . . . -173.98(14) ?
Ag1 N2 C13 C12 . . . . 27.65(18) ?
Se1 C12 C13 C14 . . . . 133.25(15) ?
Se1 C12 C13 N2 . . . . -51.94(19) ?
N2 C13 C14 S1 . . . . -1.68(18) ?
C12 C13 C14 S1 . . . . 173.39(13) ?
C15 S1 C14 C13 . . . . 1.20(13) ?
C13 N2 C15 C16 . . . . 177.58(14) ?
Ag1 N2 C15 C16 . . . . -27.5(2) ?
C13 N2 C15 S1 . . . . -0.36(17) ?
Ag1 N2 C15 S1 . . . . 154.57(8) ?
C14 S1 C15 N2 . . . . -0.48(13) ?
C14 S1 C15 C16 . . . . -178.49(14) ?
N2 C15 C16 C21 . . . . -27.4(2) ?
S1 C15 C16 C21 . . . . 150.39(13) ?
N2 C15 C16 C17 . . . . 154.31(16) ?
S1 C15 C16 C17 . . . . -27.9(2) ?
C21 C16 C17 C18 . . . . 0.7(2) ?
C15 C16 C17 C18 . . . . 178.98(15) ?
C16 C17 C18 C19 . . . . -1.4(2) ?
C17 C18 C19 C20 . . . . 1.0(3) ?
C18 C19 C20 C21 . . . . 0.1(3) ?
C19 C20 C21 C16 . . . . -0.7(3) ?
C17 C16 C21 C20 . . . . 0.4(2) ?
C15 C16 C21 C20 . . . . -177.94(15) ?
O2 S2 C22 F2 . . . . -176.09(15) ?
O1 S2 C22 F2 . . . . -54.01(18) ?
O3 S2 C22 F2 . . . . 63.43(18) ?
O2 S2 C22 F3 . . . . 63.73(17) ?
O1 S2 C22 F3 . . . . -174.19(16) ?
O3 S2 C22 F3 . . . . -56.75(18) ?
O2 S2 C22 F1 . . . . -56.10(16) ?
O1 S2 C22 F1 . . . . 65.97(16) ?
O3 S2 C22 F1 . . . . -176.59(16) ?

####################################################################### 
# 
# 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_ale183
_database_code_depnum_ccdc_archive 'CCDC 2209070'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H22 Ag F3 N2 O4 S2 Se'
_chemical_formula_sum            'C22 H22 Ag F3 N2 O4 S2 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         686.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6360(5)
_cell_length_b                   16.0422(6)
_cell_length_c                   14.5344(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.678(2)
_cell_angle_gamma                90
_cell_volume                     2428.60(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.3313
_cell_measurement_theta_max      28.2747
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360

_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            77917
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             6044
_reflns_number_gt                5138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0814
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.5257P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.029
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker APEX4 2021.10-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.29644(2) 0.63370(2) 0.69396(2) 0.01798(7) Uani d . . . 1 . .
Se Se1 0.43071(2) 0.67595(2) 0.87383(2) 0.01651(7) Uani d . . . 1 . .
S S1 0.68952(6) 0.67295(4) 0.59040(5) 0.01979(14) Uani d . . . 1 . .
S S2 0.05205(6) 0.79029(4) 0.62590(5) 0.01996(14) Uani d . . . 1 . .
F F1 0.0008(2) 0.72249(13) 0.45845(14) 0.0476(5) Uani d . . . 1 . .
F F2 0.0670(2) 0.84849(14) 0.46028(15) 0.0522(6) Uani d . . . 1 . .
F F3 -0.1251(2) 0.82138(16) 0.47660(18) 0.0615(7) Uani d . . . 1 . .
O O1 0.02127(18) 0.45987(12) 0.59342(14) 0.0228(4) Uani d . . . 1 . .
O O2 0.18056(18) 0.75773(13) 0.63300(15) 0.0257(4) Uani d . . . 1 . .
O O3 -0.0360(2) 0.73380(14) 0.65627(16) 0.0343(5) Uani d . . . 1 . .
O O4 0.0464(2) 0.87516(13) 0.65503(18) 0.0366(5) Uani d . . . 1 . .
N N1 0.2098(2) 0.51903(13) 0.75056(15) 0.0153(4) Uani d . . . 1 . .
N N2 0.4841(2) 0.67664(12) 0.65596(15) 0.0148(4) Uani d . . . 1 . .
C C1 0.4980(2) 0.56394(15) 0.87821(17) 0.0159(5) Uani d . . . 1 . .
C C2 0.4122(2) 0.49743(15) 0.87012(17) 0.0152(5) Uani d . . . 1 . .
C C3 0.4635(3) 0.41657(16) 0.88076(17) 0.0186(5) Uani d . . . 1 . .
H H3 0.406961 0.370356 0.877945 0.022000 Uiso calc U . R 1 . .
C C4 0.5951(3) 0.40252(17) 0.89533(18) 0.0215(5) Uani d . . . 1 . .
H H4 0.627771 0.347236 0.900634 0.026000 Uiso calc U . R 1 . .
C C5 0.6782(3) 0.46986(17) 0.90205(19) 0.0216(5) Uani d . . . 1 . .
H H5 0.768218 0.460752 0.911974 0.026000 Uiso calc U . R 1 . .
C C6 0.6301(3) 0.55055(16) 0.89429(18) 0.0188(5) Uani d . . . 1 . .
H H6 0.687249 0.596644 0.899933 0.023000 Uiso calc U . R 1 . .
C C7 0.2682(2) 0.50887(16) 0.85200(17) 0.0168(5) Uani d . . . 1 . .
H H7A 0.229127 0.459892 0.876760 0.020000 Uiso calc U . R 1 . .
H H7AB 0.248039 0.558638 0.886616 0.020000 Uiso calc U . R 1 . .
C C8 0.0698(2) 0.53573(16) 0.74085(19) 0.0190(5) Uani d . . . 1 . .
H H8A 0.057288 0.590029 0.770114 0.023000 Uiso calc U . R 1 . .
H H8AB 0.030698 0.491846 0.773912 0.023000 Uiso calc U . R 1 . .
C C9 0.0045(3) 0.53718(16) 0.6383(2) 0.0216(5) Uani d . . . 1 . .
H H9A -0.088311 0.548085 0.632930 0.026000 Uiso calc U . R 1 . .
H H9AB 0.040767 0.582975 0.606135 0.026000 Uiso calc U . R 1 . .
C C10 0.1541(3) 0.44657(17) 0.59833(19) 0.0216(5) Uani d . . . 1 . .
H H10A 0.189796 0.493150 0.566981 0.026000 Uiso calc U . R 1 . .
H H10B 0.166656 0.394378 0.564980 0.026000 Uiso calc U . R 1 . .
C C11 0.2243(3) 0.44071(16) 0.69950(18) 0.0189(5) Uani d . . . 1 . .
H H11A 0.189626 0.393514 0.730509 0.023000 Uiso calc U . R 1 . .
H H11B 0.316571 0.429959 0.701728 0.023000 Uiso calc U . R 1 . .
C C12 0.5555(3) 0.73757(16) 0.81699(18) 0.0195(5) Uani d . . . 1 . .
H H12A 0.524441 0.795596 0.805857 0.023000 Uiso calc U . R 1 . .
H H12B 0.637663 0.739762 0.863310 0.023000 Uiso calc U . R 1 . .
C C13 0.5822(2) 0.70409(15) 0.72674(18) 0.0168(5) Uani d . . . 1 . .
C C14 0.6998(3) 0.70481(16) 0.70408(19) 0.0196(5) Uani d . . . 1 . .
H H14 0.777002 0.720762 0.745500 0.024000 Uiso calc U . R 1 . .
C C15 0.5267(2) 0.65748(15) 0.57949(18) 0.0153(5) Uani d . . . 1 . .
C C16 0.4465(2) 0.62688(14) 0.49209(18) 0.0152(5) Uani d . . . 1 . .
C C17 0.4983(3) 0.57574(15) 0.43142(18) 0.0184(5) Uani d . . . 1 . .
H H17 0.586193 0.560004 0.447218 0.022000 Uiso calc U . R 1 . .
C C18 0.4223(3) 0.54790(16) 0.34842(19) 0.0199(5) Uani d . . . 1 . .
H H18 0.457779 0.512683 0.307715 0.024000 Uiso calc U . R 1 . .
C C19 0.2942(3) 0.57131(17) 0.32451(19) 0.0212(5) Uani d . . . 1 . .
H H19 0.242388 0.552468 0.267245 0.025000 Uiso calc U . R 1 . .
C C20 0.2418(3) 0.62233(17) 0.38430(19) 0.0218(6) Uani d . . . 1 . .
H H20 0.153957 0.637996 0.367880 0.026000 Uiso calc U . R 1 . .
C C21 0.3170(3) 0.65047(16) 0.46777(19) 0.0179(5) Uani d . . . 1 . .
H H21 0.280970 0.685573 0.508317 0.021000 Uiso calc U . R 1 . .
C C22 -0.0037(3) 0.7961(2) 0.4990(2) 0.0312(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 . 2.282(2) ?
Ag1 N1 . 2.284(2) ?
Ag1 O2 . 2.4127(19) ?
Ag1 Se1 . 2.7967(3) ?
Se1 C1 . 1.930(2) ?
Se1 C12 . 1.966(3) ?
S1 C14 . 1.712(3) ?
S1 C15 . 1.724(3) ?
S2 O4 . 1.431(2) ?
S2 O3 . 1.436(2) ?
S2 O2 . 1.4473(19) ?
S2 C22 . 1.822(3) ?
F1 C22 . 1.325(4) ?
F2 C22 . 1.326(4) ?
F3 C22 . 1.330(4) ?
O1 C10 . 1.416(3) ?
O1 C9 . 1.429(3) ?
N1 C11 . 1.483(3) ?
N1 C7 . 1.488(3) ?
N1 C8 . 1.492(3) ?
N2 C15 . 1.319(3) ?
N2 C13 . 1.381(3) ?
C1 C2 . 1.393(4) ?
C1 C6 . 1.394(4) ?
C2 C3 . 1.403(3) ?
C2 C7 . 1.512(3) ?
C3 C4 . 1.391(4) ?
C4 C5 . 1.387(4) ?
C5 C6 . 1.388(4) ?
C8 C9 . 1.512(4) ?
C10 C11 . 1.511(4) ?
C12 C13 . 1.497(4) ?
C13 C14 . 1.356(4) ?
C15 C16 . 1.464(4) ?
C16 C17 . 1.397(3) ?
C16 C21 . 1.403(4) ?
C17 C18 . 1.384(4) ?
C18 C19 . 1.387(4) ?
C19 C20 . 1.390(4) ?
C20 C21 . 1.387(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N1 . . 140.04(7) ?
N2 Ag1 O2 . . 93.95(7) ?
N1 Ag1 O2 . . 125.68(7) ?
N2 Ag1 Se1 . . 81.20(5) ?
N1 Ag1 Se1 . . 91.45(5) ?
O2 Ag1 Se1 . . 105.64(5) ?
C1 Se1 C12 . . 101.82(11) ?
C1 Se1 Ag1 . . 85.47(8) ?
C12 Se1 Ag1 . . 89.40(8) ?
C14 S1 C15 . . 89.90(13) ?
O4 S2 O3 . . 116.14(14) ?
O4 S2 O2 . . 114.72(14) ?
O3 S2 O2 . . 114.57(13) ?
O4 S2 C22 . . 103.06(15) ?
O3 S2 C22 . . 104.19(14) ?
O2 S2 C22 . . 101.52(14) ?
C10 O1 C9 . . 108.8(2) ?
S2 O2 Ag1 . . 136.78(12) ?
C11 N1 C7 . . 109.77(19) ?
C11 N1 C8 . . 107.9(2) ?
C7 N1 C8 . . 108.76(18) ?
C11 N1 Ag1 . . 114.32(15) ?
C7 N1 Ag1 . . 109.10(15) ?
C8 N1 Ag1 . . 106.80(15) ?
C15 N2 C13 . . 111.4(2) ?
C15 N2 Ag1 . . 126.91(17) ?
C13 N2 Ag1 . . 118.84(16) ?
C2 C1 C6 . . 121.1(2) ?
C2 C1 Se1 . . 118.58(19) ?
C6 C1 Se1 . . 120.22(19) ?
C1 C2 C3 . . 117.8(2) ?
C1 C2 C7 . . 123.0(2) ?
C3 C2 C7 . . 119.2(2) ?
C4 C3 C2 . . 121.5(2) ?
C5 C4 C3 . . 119.5(2) ?
C4 C5 C6 . . 120.1(3) ?
C5 C6 C1 . . 120.0(2) ?
N1 C7 C2 . . 112.98(19) ?
N1 C8 C9 . . 110.3(2) ?
O1 C9 C8 . . 111.2(2) ?
O1 C10 C11 . . 110.5(2) ?
N1 C11 C10 . . 110.7(2) ?
C13 C12 Se1 . . 116.87(17) ?
C14 C13 N2 . . 114.7(2) ?
C14 C13 C12 . . 123.9(2) ?
N2 C13 C12 . . 121.2(2) ?
C13 C14 S1 . . 110.5(2) ?
N2 C15 C16 . . 124.7(2) ?
N2 C15 S1 . . 113.54(19) ?
C16 C15 S1 . . 121.74(18) ?
C17 C16 C21 . . 119.5(2) ?
C17 C16 C15 . . 120.6(2) ?
C21 C16 C15 . . 119.9(2) ?
C18 C17 C16 . . 120.3(2) ?
C17 C18 C19 . . 120.2(2) ?
C18 C19 C20 . . 120.0(3) ?
C21 C20 C19 . . 120.3(3) ?
C20 C21 C16 . . 119.7(2) ?
F1 C22 F2 . . 107.6(3) ?
F1 C22 F3 . . 106.4(3) ?
F2 C22 F3 . . 108.0(3) ?
F1 C22 S2 . . 111.7(2) ?
F2 C22 S2 . . 111.5(2) ?
F3 C22 S2 . . 111.4(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 S2 O2 Ag1 . . . . 132.52(18) ?
O3 S2 O2 Ag1 . . . . -5.5(2) ?
C22 S2 O2 Ag1 . . . . -117.13(19) ?
C6 C1 C2 C3 . . . . 1.4(4) ?
Se1 C1 C2 C3 . . . . -175.16(18) ?
C6 C1 C2 C7 . . . . -179.5(2) ?
Se1 C1 C2 C7 . . . . 3.9(3) ?
C1 C2 C3 C4 . . . . -2.4(4) ?
C7 C2 C3 C4 . . . . 178.5(2) ?
C2 C3 C4 C5 . . . . 1.7(4) ?
C3 C4 C5 C6 . . . . 0.0(4) ?
C4 C5 C6 C1 . . . . -1.0(4) ?
C2 C1 C6 C5 . . . . 0.3(4) ?
Se1 C1 C6 C5 . . . . 176.78(19) ?
C11 N1 C7 C2 . . . . 66.0(3) ?
C8 N1 C7 C2 . . . . -176.1(2) ?
Ag1 N1 C7 C2 . . . . -60.0(2) ?
C1 C2 C7 N1 . . . . 84.2(3) ?
C3 C2 C7 N1 . . . . -96.7(3) ?
C11 N1 C8 C9 . . . . -54.9(3) ?
C7 N1 C8 C9 . . . . -173.9(2) ?
Ag1 N1 C8 C9 . . . . 68.5(2) ?
C10 O1 C9 C8 . . . . -61.3(3) ?
N1 C8 C9 O1 . . . . 58.8(3) ?
C9 O1 C10 C11 . . . . 61.7(3) ?
C7 N1 C11 C10 . . . . 174.3(2) ?
C8 N1 C11 C10 . . . . 55.9(3) ?
Ag1 N1 C11 C10 . . . . -62.8(2) ?
O1 C10 C11 N1 . . . . -60.6(3) ?
C15 N2 C13 C14 . . . . -0.7(3) ?
Ag1 N2 C13 C14 . . . . 161.41(18) ?
C15 N2 C13 C12 . . . . 173.8(2) ?
Ag1 N2 C13 C12 . . . . -24.1(3) ?
Se1 C12 C13 C14 . . . . -142.6(2) ?
Se1 C12 C13 N2 . . . . 43.4(3) ?
N2 C13 C14 S1 . . . . 1.5(3) ?
C12 C13 C14 S1 . . . . -172.8(2) ?
C15 S1 C14 C13 . . . . -1.4(2) ?
C13 N2 C15 C16 . . . . -179.7(2) ?
Ag1 N2 C15 C16 . . . . 19.9(3) ?
C13 N2 C15 S1 . . . . -0.4(3) ?
Ag1 N2 C15 S1 . . . . -160.79(12) ?
C14 S1 C15 N2 . . . . 1.1(2) ?
C14 S1 C15 C16 . . . . -179.6(2) ?
N2 C15 C16 C17 . . . . -152.2(2) ?
S1 C15 C16 C17 . . . . 28.6(3) ?
N2 C15 C16 C21 . . . . 29.2(4) ?
S1 C15 C16 C21 . . . . -150.0(2) ?
C21 C16 C17 C18 . . . . -0.6(4) ?
C15 C16 C17 C18 . . . . -179.2(2) ?
C16 C17 C18 C19 . . . . 0.6(4) ?
C17 C18 C19 C20 . . . . -0.5(4) ?
C18 C19 C20 C21 . . . . 0.3(4) ?
C19 C20 C21 C16 . . . . -0.3(4) ?
C17 C16 C21 C20 . . . . 0.5(4) ?
C15 C16 C21 C20 . . . . 179.1(2) ?
O4 S2 C22 F1 . . . . 177.0(2) ?
O3 S2 C22 F1 . . . . -61.3(3) ?
O2 S2 C22 F1 . . . . 58.0(2) ?
O4 S2 C22 F2 . . . . 56.7(3) ?
O3 S2 C22 F2 . . . . 178.3(2) ?
O2 S2 C22 F2 . . . . -62.4(3) ?
O4 S2 C22 F3 . . . . -64.1(3) ?
O3 S2 C22 F3 . . . . 57.6(3) ?
O2 S2 C22 F3 . . . . 176.9(2) ?

