# 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 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ale236
_database_code_depnum_ccdc_archive 'CCDC 2213774'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_ale236              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The high value of Rint results from the quality of data, due to the poor quality of the measured crystal.
;
_vrf_PLAT020_ale236              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.236 Report
RESPONSE: The high value of Rint results from the quality of data, due to the poor quality of the measured crystal.
;
# Added during the CSD deposition process: Tuesday 18 October 2022 01:01 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            INA4
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         337.42

_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                   18.681(2)
_cell_length_b                   5.2749(6)
_cell_length_c                   17.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.319(4)
_cell_angle_gamma                90
_cell_volume                     1709.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2918
_cell_measurement_theta_min      2.2503
_cell_measurement_theta_max      25.7198
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712

_exptl_absorpt_coefficient_mu    0.201
_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  0.89
_exptl_absorpt_correction_T_max  0.98

_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            36429
_diffrn_reflns_av_R_equivalents  0.2359
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             4226
_reflns_number_gt                2061
_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          0.2132
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1900
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     218
_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)+(0.0417P)²+3.0602P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.301
_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'
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'

_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
S S1 0.45905(6) 0.2784(2) 0.55597(7) 0.0367(3) Uani d . . . 1 . .
O O1 0.88164(15) 0.4966(5) 0.93789(16) 0.0354(7) Uani d . . . 1 . .
O O2 0.83189(16) 0.1611(6) 0.98628(18) 0.0433(8) Uani d . . . 1 . .
N N1 0.79340(19) 0.5752(6) 0.82811(19) 0.0305(8) Uani d . . . 1 . .
C C1 0.5312(2) 0.2459(7) 0.6399(2) 0.0294(10) Uani d . . . 1 . .
C C2 0.5870(2) 0.4308(8) 0.6518(3) 0.0340(11) Uani d . . . 1 . .
H H2 0.584082 0.562867 0.615047 0.041000 Uiso calc U . R 1 . .
C C3 0.6457(2) 0.4244(8) 0.7153(2) 0.0320(10) Uani d . . . 1 . .
H H3 0.682888 0.551252 0.721961 0.038000 Uiso calc U . R 1 . .
C C4 0.6513(2) 0.2316(8) 0.7705(2) 0.0311(10) Uani d . . . 1 . .
C C5 0.5950(2) 0.0493(8) 0.7581(3) 0.0357(11) Uani d . . . 1 . .
H H5 0.597464 -0.082332 0.794910 0.043000 Uiso calc U . R 1 . .
C C6 0.5360(2) 0.0553(8) 0.6941(3) 0.0343(11) Uani d . . . 1 . .
H H6 0.498673 -0.071105 0.687244 0.041000 Uiso calc U . R 1 . .
C C7 0.7109(2) 0.2141(8) 0.8397(2) 0.0347(11) Uani d . . . 1 . .
H H7 0.707583 0.076260 0.872772 0.042000 Uiso calc U . R 1 . .
C C8 0.7711(2) 0.3666(8) 0.8641(2) 0.0329(10) Uani d . . . 1 . .
C C9 0.8274(2) 0.3155(9) 0.9356(3) 0.0360(11) Uani d . . . 1 . .
C C10 0.8568(2) 0.6406(8) 0.8707(2) 0.0340(11) Uani d . . . 1 . .
C C11 0.9057(2) 0.8411(8) 0.8579(2) 0.0314(10) Uani d . . . 1 . .
C C12 0.9763(2) 0.8716(8) 0.9050(3) 0.0366(11) Uani d . . . 1 . .
H H12 0.993907 0.759638 0.947077 0.044000 Uiso calc U . R 1 . .
C C13 1.0215(2) 1.0668(9) 0.8905(3) 0.0404(12) Uani d . . . 1 . .
H H13 1.069643 1.088084 0.922999 0.048000 Uiso calc U . R 1 . .
C C14 0.9964(2) 1.2287(8) 0.8293(3) 0.0377(11) Uani d . . . 1 . .
H H14 1.027266 1.361388 0.819580 0.045000 Uiso calc U . R 1 . .
C C15 0.9257(2) 1.1981(8) 0.7815(3) 0.0374(11) Uani d . . . 1 . .
H H15 0.908535 1.309615 0.739230 0.045000 Uiso calc U . R 1 . .
C C16 0.8808(2) 1.0061(8) 0.7956(2) 0.0329(10) Uani d . . . 1 . .
H H16 0.832670 0.985545 0.762917 0.040000 Uiso calc U . R 1 . .
C C17 0.4008(3) 0.0058(8) 0.5585(3) 0.0437(12) Uani d . . . 1 . .
H H17A 0.431085 -0.150402 0.565417 0.052000 Uiso calc U . R 1 . .
H H17B 0.378078 0.020845 0.602723 0.052000 Uiso calc U . R 1 . .
C C18 0.3409(2) -0.0119(8) 0.4845(3) 0.0421(12) Uani d . . . 1 . .
H H18A 0.312947 -0.171087 0.485096 0.051000 Uiso calc U . R 1 . .
H H18B 0.364277 -0.021149 0.440690 0.051000 Uiso calc U . R 1 . .
C C19 0.2863(2) 0.2118(9) 0.4713(3) 0.0431(12) Uani d . . . 1 . .
H H19A 0.263762 0.224661 0.515726 0.052000 Uiso calc U . R 1 . .
H H19B 0.313772 0.370903 0.468872 0.052000 Uiso calc U . R 1 . .
C C20 0.2259(3) 0.1850(11) 0.3984(3) 0.0556(14) Uani d . . . 1 . .
H H20A 0.196433 0.340777 0.389360 0.083000 Uiso calc U . R 1 . .
H H20B 0.194050 0.041646 0.403464 0.083000 Uiso calc U . R 1 . .
H H20C 0.247884 0.154981 0.354818 0.083000 Uiso calc U . R 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
S1 C1 . 1.761(4) ?
S1 C17 . 1.811(4) ?
O1 C9 . 1.385(5) ?
O1 C10 . 1.401(5) ?
O2 C9 . 1.208(5) ?
N1 C10 . 1.288(5) ?
N1 C8 . 1.390(5) ?
C1 C6 . 1.385(6) ?
C1 C2 . 1.406(5) ?
C2 C3 . 1.371(6) ?
C3 C4 . 1.405(6) ?
C4 C5 . 1.402(6) ?
C4 C7 . 1.449(6) ?
C5 C6 . 1.380(6) ?
C7 C8 . 1.363(6) ?
C8 C9 . 1.467(6) ?
C10 C11 . 1.453(6) ?
C11 C12 . 1.388(6) ?
C11 C16 . 1.400(6) ?
C12 C13 . 1.395(6) ?
C13 C14 . 1.378(6) ?
C14 C15 . 1.393(6) ?
C15 C16 . 1.378(6) ?
C17 C18 . 1.510(6) ?
C18 C19 . 1.539(6) ?
C19 C20 . 1.508(6) ?

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
C1 S1 C17 . . 103.8(2) ?
C9 O1 C10 . . 105.3(3) ?
C10 N1 C8 . . 105.9(3) ?
C6 C1 C2 . . 118.7(4) ?
C6 C1 S1 . . 124.9(3) ?
C2 C1 S1 . . 116.4(3) ?
C3 C2 C1 . . 121.3(4) ?
C2 C3 C4 . . 120.4(4) ?
C5 C4 C3 . . 117.6(4) ?
C5 C4 C7 . . 118.6(4) ?
C3 C4 C7 . . 123.7(4) ?
C6 C5 C4 . . 122.0(4) ?
C5 C6 C1 . . 119.9(4) ?
C8 C7 C4 . . 129.4(4) ?
C7 C8 N1 . . 129.5(4) ?
C7 C8 C9 . . 121.9(4) ?
N1 C8 C9 . . 108.5(4) ?
O2 C9 O1 . . 121.9(4) ?
O2 C9 C8 . . 132.9(4) ?
O1 C9 C8 . . 105.2(4) ?
N1 C10 O1 . . 115.1(4) ?
N1 C10 C11 . . 128.6(4) ?
O1 C10 C11 . . 116.3(4) ?
C12 C11 C16 . . 119.4(4) ?
C12 C11 C10 . . 121.9(4) ?
C16 C11 C10 . . 118.7(4) ?
C11 C12 C13 . . 120.0(4) ?
C14 C13 C12 . . 120.2(4) ?
C13 C14 C15 . . 120.1(4) ?
C16 C15 C14 . . 120.0(4) ?
C15 C16 C11 . . 120.3(4) ?
C18 C17 S1 . . 110.3(3) ?
C17 C18 C19 . . 114.0(4) ?
C20 C19 C18 . . 112.7(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 S1 C1 C6 . . . . -2.6(4) ?
C17 S1 C1 C2 . . . . 178.0(3) ?
C6 C1 C2 C3 . . . . 0.4(6) ?
S1 C1 C2 C3 . . . . 179.9(3) ?
C1 C2 C3 C4 . . . . -0.2(6) ?
C2 C3 C4 C5 . . . . -0.2(6) ?
C2 C3 C4 C7 . . . . -179.0(4) ?
C3 C4 C5 C6 . . . . 0.4(6) ?
C7 C4 C5 C6 . . . . 179.2(4) ?
C4 C5 C6 C1 . . . . -0.2(6) ?
C2 C1 C6 C5 . . . . -0.2(6) ?
S1 C1 C6 C5 . . . . -179.7(3) ?
C5 C4 C7 C8 . . . . -180.0(4) ?
C3 C4 C7 C8 . . . . -1.2(7) ?
C4 C7 C8 N1 . . . . -2.8(8) ?
C4 C7 C8 C9 . . . . -178.3(4) ?
C10 N1 C8 C7 . . . . -174.3(4) ?
C10 N1 C8 C9 . . . . 1.7(5) ?
C10 O1 C9 O2 . . . . -179.2(4) ?
C10 O1 C9 C8 . . . . -0.3(4) ?
C7 C8 C9 O2 . . . . -5.7(8) ?
N1 C8 C9 O2 . . . . 177.9(5) ?
C7 C8 C9 O1 . . . . 175.5(4) ?
N1 C8 C9 O1 . . . . -0.8(5) ?
C8 N1 C10 O1 . . . . -2.0(5) ?
C8 N1 C10 C11 . . . . 177.4(4) ?
C9 O1 C10 N1 . . . . 1.5(5) ?
C9 O1 C10 C11 . . . . -178.0(4) ?
N1 C10 C11 C12 . . . . -172.8(4) ?
O1 C10 C11 C12 . . . . 6.6(6) ?
N1 C10 C11 C16 . . . . 6.5(7) ?
O1 C10 C11 C16 . . . . -174.1(4) ?
C16 C11 C12 C13 . . . . 0.6(6) ?
C10 C11 C12 C13 . . . . 180.0(4) ?
C11 C12 C13 C14 . . . . -0.4(7) ?
C12 C13 C14 C15 . . . . 0.0(7) ?
C13 C14 C15 C16 . . . . 0.1(6) ?
C14 C15 C16 C11 . . . . 0.1(6) ?
C12 C11 C16 C15 . . . . -0.4(6) ?
C10 C11 C16 C15 . . . . -179.8(4) ?
C1 S1 C17 C18 . . . . -172.9(3) ?
S1 C17 C18 C19 . . . . -64.1(5) ?
C17 C18 C19 C20 . . . . -178.3(4) ?

####################################################################### 
# 
# 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_mo_ale124_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2213775'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2022-12-13 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         'C20 H19 N O2 Se'
_chemical_formula_sum            'C20 H19 N O2 Se'
_chemical_formula_weight         384.32

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'
Se Se -0.0929 2.2259 '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                   18.3038(11)
_cell_length_b                   5.2946(3)
_cell_length_c                   18.3266(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.537(2)
_cell_angle_gamma                90
_cell_volume                     1733.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5507
_cell_measurement_theta_min      2.2769
_cell_measurement_theta_max      24.8517
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    2.177
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.886
_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  0.84
_exptl_absorpt_correction_T_max  0.89
_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_radiation_monochromator  'multilayer optics'

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

_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            62141
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4317
_reflns_number_gt                2892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 2019.1-0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+0.7700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Se1 Se 0.45558(2) 0.29701(6) 0.55559(2) 0.02368(10) Uani 1 1 d . . . . .
O1 O 0.88361(11) 0.4760(4) 0.93327(11) 0.0240(5) Uani 1 1 d . . . . .
O2 O 0.82927(12) 0.1380(4) 0.97692(12) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.79906(14) 0.5602(4) 0.82533(14) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.53354(16) 0.2576(5) 0.64238(16) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.53621(17) 0.0642(5) 0.69411(17) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.497321 -0.057961 0.687522 0.028 Uiso 1 1 calc R U . . .
C3 C 0.59547(17) 0.0499(5) 0.75510(17) 0.0230(7) Uani 1 1 d . . . . .
H3 H 0.596629 -0.083871 0.789868 0.028 Uiso 1 1 calc R U . . .
C4 C 0.65396(16) 0.2262(5) 0.76743(16) 0.0204(7) Uani 1 1 d . . . . .
C5 C 0.65035(17) 0.4216(5) 0.71457(17) 0.0231(7) Uani 1 1 d . . . . .
H5 H 0.689077 0.544407 0.721013 0.028 Uiso 1 1 calc R U . . .
C6 C 0.59133(17) 0.4366(5) 0.65371(17) 0.0230(7) Uani 1 1 d . . . . .
H6 H 0.589736 0.570288 0.618826 0.028 Uiso 1 1 calc R U . . .
C7 C 0.71286(16) 0.2031(6) 0.83387(16) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.707964 0.063325 0.864944 0.028 Uiso 1 1 calc R U . . .
C8 C 0.77364(17) 0.3485(5) 0.85872(17) 0.0227(7) Uani 1 1 d . . . . .
C9 C 0.82755(17) 0.2938(6) 0.92892(17) 0.0252(7) Uani 1 1 d . . . . .
C10 C 0.86181(18) 0.6216(5) 0.86938(16) 0.0227(7) Uani 1 1 d . . . . .
C11 C 0.91234(16) 0.8229(5) 0.85849(16) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.98140(17) 0.8570(5) 0.90811(17) 0.0246(7) Uani 1 1 d . . . . .
H12 H 0.996448 0.745931 0.949360 0.029 Uiso 1 1 calc R U . . .
C13 C 1.02765(18) 1.0531(6) 0.89683(18) 0.0277(8) Uani 1 1 d . . . . .
H13 H 1.074352 1.077437 0.930726 0.033 Uiso 1 1 calc R U . . .
C14 C 1.00628(17) 1.2144(6) 0.83639(17) 0.0256(7) Uani 1 1 d . . . . .
H14 H 1.038364 1.348460 0.828920 0.031 Uiso 1 1 calc R U . . .
C15 C 0.93814(18) 1.1802(6) 0.78682(17) 0.0253(7) Uani 1 1 d . . . . .
H15 H 0.923656 1.290914 0.745411 0.030 Uiso 1 1 calc R U . . .
C16 C 0.89116(17) 0.9854(5) 0.79743(16) 0.0235(7) Uani 1 1 d . . . . .
H16 H 0.844566 0.962086 0.763272 0.028 Uiso 1 1 calc R U . . .
C17 C 0.39409(18) 0.0010(5) 0.56363(17) 0.0262(7) Uani 1 1 d . . . . .
H17A H 0.426464 -0.149792 0.575650 0.031 Uiso 1 1 calc R U . . .
H17B H 0.367267 0.026278 0.604512 0.031 Uiso 1 1 calc R U . . .
C18 C 0.33800(17) -0.0408(6) 0.49050(17) 0.0262(7) Uani 1 1 d . . . . .
H18A H 0.310033 -0.198411 0.494512 0.031 Uiso 1 1 calc R U . . .
H18B H 0.365729 -0.065335 0.450280 0.031 Uiso 1 1 calc R U . . .
C19 C 0.28176(18) 0.1742(6) 0.46783(17) 0.0288(8) Uani 1 1 d . . . . .
H19A H 0.254044 0.201243 0.507940 0.035 Uiso 1 1 calc R U . . .
H19B H 0.309137 0.331736 0.462226 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2265(2) 0.1184(7) 0.39517(19) 0.0434(10) Uani 1 1 d . . . . .
H20A H 0.194548 0.266139 0.380270 0.065 Uiso 1 1 calc R U . . .
H20B H 0.195487 -0.026656 0.402133 0.065 Uiso 1 1 calc R U . . .
H20C H 0.253902 0.079498 0.356135 0.065 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
Se1 C1 1.904(3) . ?
Se1 C17 1.954(3) . ?
O1 C10 1.386(3) . ?
O1 C9 1.398(4) . ?
O2 C9 1.201(3) . ?
N1 C10 1.294(4) . ?
N1 C8 1.404(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C7 1.446(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.348(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(4) . ?
C10 C11 1.453(4) . ?
C11 C16 1.398(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C17 100.88(12) . . ?
C10 O1 C9 105.2(2) . . ?
C10 N1 C8 105.2(2) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 Se1 124.1(2) . . ?
C6 C1 Se1 117.0(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C7 118.9(3) . . ?
C5 C4 C7 123.8(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C4 130.3(3) . . ?
C8 C7 H7 114.9 . . ?
C4 C7 H7 114.9 . . ?
C7 C8 N1 129.5(3) . . ?
C7 C8 C9 122.1(3) . . ?
N1 C8 C9 108.4(3) . . ?
O2 C9 O1 122.0(3) . . ?
O2 C9 C8 133.0(3) . . ?
O1 C9 C8 105.0(3) . . ?
N1 C10 O1 116.2(3) . . ?
N1 C10 C11 127.2(3) . . ?
O1 C10 C11 116.7(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 C10 119.2(3) . . ?
C12 C11 C10 121.2(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 Se1 109.9(2) . . ?
C18 C17 H17A 109.7 . . ?
Se1 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
Se1 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 114.7(3) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 112.0(3) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 C1 C2 C3 -0.5(4) . . . . ?
Se1 C1 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C7 178.1(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C7 C4 C5 C6 -177.9(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
Se1 C1 C6 C5 -179.4(2) . . . . ?
C3 C4 C7 C8 -178.8(3) . . . . ?
C5 C4 C7 C8 -0.8(5) . . . . ?
C4 C7 C8 N1 -3.0(5) . . . . ?
C4 C7 C8 C9 179.6(3) . . . . ?
C10 N1 C8 C7 -176.3(3) . . . . ?
C10 N1 C8 C9 1.4(3) . . . . ?
C10 O1 C9 O2 -179.1(3) . . . . ?
C10 O1 C9 C8 0.0(3) . . . . ?
C7 C8 C9 O2 -4.0(5) . . . . ?
N1 C8 C9 O2 178.1(3) . . . . ?
C7 C8 C9 O1 177.1(3) . . . . ?
N1 C8 C9 O1 -0.8(3) . . . . ?
C8 N1 C10 O1 -1.5(3) . . . . ?
C8 N1 C10 C11 177.3(3) . . . . ?
C9 O1 C10 N1 1.0(3) . . . . ?
C9 O1 C10 C11 -177.9(2) . . . . ?
N1 C10 C11 C16 5.1(5) . . . . ?
O1 C10 C11 C16 -176.2(2) . . . . ?
N1 C10 C11 C12 -175.2(3) . . . . ?
O1 C10 C11 C12 3.6(4) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 -178.9(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
Se1 C17 C18 C19 -62.5(3) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_ale257
_database_code_depnum_ccdc_archive 'CCDC 2213776'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Ag2 F6 N2 O10 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1188.72

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.589(5)
_cell_length_b                   13.9962(18)
_cell_length_c                   15.4588(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.215(5)
_cell_angle_gamma                90
_cell_volume                     8855.7(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9218
_cell_measurement_theta_min      2.3301
_cell_measurement_theta_max      28.2410
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.012
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4768

_exptl_absorpt_coefficient_mu    1.159
_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  0.91
_exptl_absorpt_correction_T_max  0.99

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

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            131001
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             11010
_reflns_number_gt                9016
_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          0.0437
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0571
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         11010
_refine_ls_number_parameters     597
_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)+(0.0134P)²+22.7811P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.625
_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'

_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 0.61328(2) 0.90815(2) 0.57484(2) 0.01754(4) Uani d . . . 1 . .
Ag Ag2 0.61993(2) 0.58818(2) 0.57327(2) 0.01757(4) Uani d . . . 1 . .
S S1 0.40573(2) 1.07700(4) 0.59052(4) 0.01534(11) Uani d . . . 1 . .
S S2 0.41144(2) 0.34711(4) 0.57076(4) 0.01734(11) Uani d . . . 1 . .
S S3 0.58727(2) 0.72721(4) 0.71434(4) 0.01641(11) Uani d . . . 1 . .
S S4 0.68182(2) 0.73998(4) 0.64332(4) 0.01854(12) Uani d . . . 1 . .
F F1 0.54928(4) 0.66730(11) 0.82121(10) 0.0317(3) Uani d . . . 1 . .
F F2 0.52409(3) 0.69849(10) 0.69014(9) 0.0269(3) Uani d . . . 1 . .
F F3 0.54089(4) 0.81321(10) 0.77910(10) 0.0299(3) Uani d . . . 1 . .
F F4 0.69998(4) 0.70160(14) 0.49327(11) 0.0467(5) Uani d . . . 1 . .
F F5 0.73571(4) 0.66747(12) 0.60645(12) 0.0402(4) Uani d . . . 1 . .
F F6 0.72751(4) 0.81356(11) 0.56765(12) 0.0420(4) Uani d . . . 1 . .
O O1 0.61656(4) 1.19743(10) 0.69992(10) 0.0177(3) Uani d . . . 1 . .
O O2 0.56534(4) 1.24071(11) 0.71226(11) 0.0194(3) Uani d . . . 1 . .
O O3 0.60956(4) 0.27775(10) 0.49733(11) 0.0189(3) Uani d . . . 1 . .
O O4 0.55843(4) 0.22706(11) 0.50131(11) 0.0221(4) Uani d . . . 1 . .
O O5 0.58089(4) 0.79237(11) 0.64021(11) 0.0234(4) Uani d . . . 1 . .
O O6 0.59016(4) 0.62805(11) 0.68943(11) 0.0223(4) Uani d . . . 1 . .
O O7 0.61058(4) 0.75959(13) 0.78801(12) 0.0291(4) Uani d . . . 1 . .
O O8 0.65807(4) 0.80291(13) 0.59267(13) 0.0327(4) Uani d . . . 1 . .
O O9 0.67029(4) 0.64229(11) 0.64721(12) 0.0239(4) Uani d . . . 1 . .
O O10 0.69909(4) 0.77748(13) 0.72441(12) 0.0310(4) Uani d . . . 1 . .
N N1 0.60981(4) 1.04567(13) 0.65350(12) 0.0155(4) Uani d . . . 1 . .
N N2 0.60936(4) 0.42595(13) 0.55289(12) 0.0164(4) Uani d . . . 1 . .
C C1 0.44868(5) 1.05987(15) 0.60511(14) 0.0144(4) Uani d . . . 1 . .
C C2 0.46269(5) 0.97220(15) 0.59034(15) 0.0177(5) Uani d . . . 1 . .
H H2 0.449543 0.919784 0.571568 0.021 Uiso calc U . R 1 . .
C C3 0.49630(5) 0.96409(15) 0.60390(15) 0.0175(5) Uani d . . . 1 . .
H H3 0.505594 0.905236 0.595116 0.021 Uiso calc U . R 1 . .
C C4 0.51685(5) 1.04229(15) 0.63060(14) 0.0150(4) Uani d . . . 1 . .
C C5 0.50226(5) 1.13009(15) 0.64406(15) 0.0183(5) Uani d . . . 1 . .
H H5 0.515273 1.183243 0.661012 0.022 Uiso calc U . R 1 . .
C C6 0.46863(5) 1.13809(15) 0.63227(15) 0.0175(5) Uani d . . . 1 . .
H H6 0.459234 1.196329 0.642587 0.021 Uiso calc U . R 1 . .
C C7 0.55157(5) 1.02514(15) 0.63826(15) 0.0165(4) Uani d . . . 1 . .
H H7 0.556469 0.962719 0.624574 0.02 Uiso calc U . R 1 . .
C C8 0.57848(5) 1.08056(15) 0.66111(14) 0.0156(4) Uani d . . . 1 . .
C C9 0.58289(5) 1.17981(15) 0.69322(15) 0.0165(4) Uani d . . . 1 . .
C C10 0.63040(5) 1.11426(15) 0.67625(15) 0.0167(4) Uani d . . . 1 . .
C C11 0.66574(5) 1.11470(16) 0.68150(15) 0.0167(4) Uani d . . . 1 . .
C C12 0.68286(5) 1.02886(16) 0.68128(15) 0.0190(5) Uani d . . . 1 . .
H H12 0.671698 0.970989 0.67669 0.023 Uiso calc U . R 1 . .
C C13 0.71643(6) 1.03022(18) 0.68792(16) 0.0234(5) Uani d . . . 1 . .
H H13 0.727843 0.973184 0.687142 0.028 Uiso calc U . R 1 . .
C C14 0.73316(6) 1.11656(18) 0.69576(17) 0.0256(5) Uani d . . . 1 . .
H H14 0.755771 1.117183 0.700525 0.031 Uiso calc U . R 1 . .
C C15 0.71628(6) 1.20158(18) 0.69650(17) 0.0269(6) Uani d . . . 1 . .
H H15 0.727613 1.259162 0.701543 0.032 Uiso calc U . R 1 . .
C C16 0.68272(6) 1.20169(17) 0.68982(16) 0.0226(5) Uani d . . . 1 . .
H H16 0.671473 1.258998 0.690831 0.027 Uiso calc U . R 1 . .
C C17 0.39109(5) 0.95849(15) 0.61613(17) 0.0200(5) Uani d . . . 1 . .
H H17A 0.392206 0.914922 0.567955 0.024 Uiso calc U . R 1 . .
H H17B 0.40476 0.933416 0.668601 0.024 Uiso calc U . R 1 . .
C C18 0.35596(5) 0.96678(17) 0.63070(16) 0.0205(5) Uani d . . . 1 . .
H H18A 0.350118 0.90797 0.65727 0.025 Uiso calc U . R 1 . .
H H18B 0.354782 1.018023 0.672266 0.025 Uiso calc U . R 1 . .
C C19 0.33097(6) 0.98577(19) 0.54866(17) 0.0253(5) Uani d . . . 1 . .
H H19A 0.33053 0.932211 0.508641 0.03 Uiso calc U . R 1 . .
H H19B 0.337287 1.042262 0.519405 0.03 Uiso calc U . R 1 . .
C C20 0.29703(6) 1.0004(2) 0.57030(19) 0.0318(6) Uani d . . . 1 . .
H H20A 0.281585 1.009207 0.516866 0.048 Uiso calc U . R 1 . .
H H20B 0.297068 1.055938 0.606796 0.048 Uiso calc U . R 1 . .
H H20C 0.291005 0.945394 0.600883 0.048 Uiso calc U . R 1 . .
C C21 0.45270(5) 0.38041(15) 0.57393(15) 0.0160(4) Uani d . . . 1 . .
C C22 0.46879(5) 0.33412(15) 0.51413(15) 0.0183(5) Uani d . . . 1 . .
H H22 0.457367 0.291823 0.4735 0.022 Uiso calc U . R 1 . .
C C23 0.50154(5) 0.35053(15) 0.51470(15) 0.0183(5) Uani d . . . 1 . .
H H23 0.512028 0.318627 0.474826 0.022 Uiso calc U . R 1 . .
C C24 0.51924(5) 0.41496(15) 0.57490(15) 0.0161(4) Uani d . . . 1 . .
C C25 0.50227(5) 0.46333(15) 0.63161(15) 0.0182(5) Uani d . . . 1 . .
H H25 0.513233 0.508643 0.669898 0.022 Uiso calc U . R 1 . .
C C26 0.46955(6) 0.44586(16) 0.63258(15) 0.0192(5) Uani d . . . 1 . .
H H26 0.458947 0.477733 0.672234 0.023 Uiso calc U . R 1 . .
C C27 0.55359(5) 0.43759(15) 0.57835(15) 0.0160(4) Uani d . . . 1 . .
H H27 0.560197 0.495387 0.605478 0.019 Uiso calc U . R 1 . .
C C28 0.57752(5) 0.38885(15) 0.54880(14) 0.0157(4) Uani d . . . 1 . .
C C29 0.57779(6) 0.29101(16) 0.51321(15) 0.0183(5) Uani d . . . 1 . .
C C30 0.62628(5) 0.36109(15) 0.52187(14) 0.0165(4) Uani d . . . 1 . .
C C31 0.66016(5) 0.36297(15) 0.51005(15) 0.0176(5) Uani d . . . 1 . .
C C32 0.67072(6) 0.30096(17) 0.45016(16) 0.0228(5) Uani d . . . 1 . .
H H32 0.656008 0.259254 0.41714 0.027 Uiso calc U . R 1 . .
C C33 0.70307(6) 0.30161(17) 0.43998(17) 0.0256(5) Uani d . . . 1 . .
H H33 0.710075 0.26134 0.39921 0.031 Uiso calc U . R 1 . .
C C34 0.72510(6) 0.36263(18) 0.49084(17) 0.0262(5) Uani d . . . 1 . .
H H34 0.746984 0.361801 0.485121 0.031 Uiso calc U . R 1 . .
C C35 0.71466(6) 0.42484(17) 0.55015(17) 0.0235(5) Uani d . . . 1 . .
H H35 0.729507 0.465951 0.583473 0.028 Uiso calc U . R 1 . .
C C36 0.68230(5) 0.42579(16) 0.55976(15) 0.0193(5) Uani d . . . 1 . .
H H36 0.675245 0.467896 0.599015 0.023 Uiso calc U . R 1 . .
C C37 0.39691(5) 0.42201(16) 0.65186(15) 0.0195(5) Uani d . . . 1 . .
H H37A 0.407619 0.404402 0.710628 0.023 Uiso calc U . R 1 . .
H H37B 0.401637 0.488612 0.642124 0.023 Uiso calc U . R 1 . .
C C38 0.36010(5) 0.40679(17) 0.64181(16) 0.0212(5) Uani d . . . 1 . .
H H38A 0.349741 0.425838 0.583133 0.025 Uiso calc U . R 1 . .
H H38B 0.355742 0.339355 0.6485 0.025 Uiso calc U . R 1 . .
C C39 0.34525(6) 0.46328(19) 0.70880(17) 0.0266(5) Uani d . . . 1 . .
H H39A 0.350848 0.530232 0.704869 0.032 Uiso calc U . R 1 . .
H H39B 0.354478 0.441137 0.767408 0.032 Uiso calc U . R 1 . .
C C40 0.30821(6) 0.4530(2) 0.69429(18) 0.0299(6) Uani d . . . 1 . .
H H40A 0.298937 0.47664 0.636987 0.045 Uiso calc U . R 1 . .
H H40B 0.299765 0.489052 0.738144 0.045 Uiso calc U . R 1 . .
H H40C 0.302578 0.386878 0.698609 0.045 Uiso calc U . R 1 . .
C C41 0.54845(6) 0.72679(16) 0.75334(15) 0.0199(5) Uani d . . . 1 . .
C C42 0.71295(6) 0.73028(17) 0.57401(17) 0.0252(5) 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 . 2.2949(18) ?
Ag1 O8 . 2.3524(17) ?
Ag1 O5 . 2.4382(16) ?
Ag1 S1 5_676 2.5468(6) ?
Ag2 N2 . 2.3236(18) ?
Ag2 O9 . 2.3275(16) ?
Ag2 O6 . 2.4201(16) ?
Ag2 S2 5_666 2.5396(6) ?
S1 C1 . 1.776(2) ?
S1 C17 . 1.834(2) ?
S2 C21 . 1.770(2) ?
S2 C37 . 1.818(2) ?
S3 O7 . 1.4318(17) ?
S3 O6 . 1.4510(16) ?
S3 O5 . 1.4518(17) ?
S3 C41 . 1.821(2) ?
S4 O10 . 1.4295(18) ?
S4 O8 . 1.4455(17) ?
S4 O9 . 1.4538(16) ?
S4 C42 . 1.826(3) ?
F1 C41 . 1.335(3) ?
F2 C41 . 1.337(3) ?
F3 C41 . 1.328(3) ?
F4 C42 . 1.331(3) ?
F5 C42 . 1.324(3) ?
F6 C42 . 1.325(3) ?
O1 C10 . 1.377(3) ?
O1 C9 . 1.407(3) ?
O2 C9 . 1.193(3) ?
O3 C30 . 1.376(3) ?
O3 C29 . 1.398(3) ?
O4 C29 . 1.196(3) ?
N1 C10 . 1.293(3) ?
N1 C8 . 1.416(3) ?
N2 C30 . 1.292(3) ?
N2 C28 . 1.413(3) ?
C1 C6 . 1.393(3) ?
C1 C2 . 1.394(3) ?
C2 C3 . 1.381(3) ?
C3 C4 . 1.405(3) ?
C4 C5 . 1.402(3) ?
C4 C7 . 1.448(3) ?
C5 C6 . 1.382(3) ?
C7 C8 . 1.356(3) ?
C8 C9 . 1.476(3) ?
C10 C11 . 1.457(3) ?
C11 C12 . 1.397(3) ?
C11 C16 . 1.402(3) ?
C12 C13 . 1.382(3) ?
C13 C14 . 1.389(3) ?
C14 C15 . 1.383(4) ?
C15 C16 . 1.381(3) ?
C17 C18 . 1.521(3) ?
C18 C19 . 1.514(3) ?
C19 C20 . 1.521(3) ?
C21 C26 . 1.388(3) ?
C21 C22 . 1.393(3) ?
C22 C23 . 1.380(3) ?
C23 C24 . 1.407(3) ?
C24 C25 . 1.394(3) ?
C24 C27 . 1.455(3) ?
C25 C26 . 1.385(3) ?
C27 C28 . 1.351(3) ?
C28 C29 . 1.477(3) ?
C30 C31 . 1.453(3) ?
C31 C32 . 1.395(3) ?
C31 C36 . 1.400(3) ?
C32 C33 . 1.382(3) ?
C33 C34 . 1.390(4) ?
C34 C35 . 1.389(3) ?
C35 C36 . 1.380(3) ?
C37 C38 . 1.526(3) ?
C38 C39 . 1.518(3) ?
C39 C40 . 1.524(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
N1 Ag1 O8 . . 125.87(7) ?
N1 Ag1 O5 . . 104.27(6) ?
O8 Ag1 O5 . . 91.11(6) ?
N1 Ag1 S1 . 5_676 115.21(5) ?
O8 Ag1 S1 . 5_676 105.50(5) ?
O5 Ag1 S1 . 5_676 111.98(4) ?
N2 Ag2 O9 . . 121.11(6) ?
N2 Ag2 O6 . . 102.51(6) ?
O9 Ag2 O6 . . 95.44(6) ?
N2 Ag2 S2 . 5_666 100.03(5) ?
O9 Ag2 S2 . 5_666 126.30(4) ?
O6 Ag2 S2 . 5_666 108.51(4) ?
C1 S1 C17 . . 102.44(10) ?
C1 S1 Ag1 . 5_676 105.35(7) ?
C17 S1 Ag1 . 5_676 103.56(8) ?
C21 S2 C37 . . 105.56(11) ?
C21 S2 Ag2 . 5_666 105.96(8) ?
C37 S2 Ag2 . 5_666 102.54(8) ?
O7 S3 O6 . . 115.95(11) ?
O7 S3 O5 . . 115.61(11) ?
O6 S3 O5 . . 113.80(10) ?
O7 S3 C41 . . 104.63(11) ?
O6 S3 C41 . . 101.82(10) ?
O5 S3 C41 . . 102.40(10) ?
O10 S4 O8 . . 116.10(12) ?
O10 S4 O9 . . 115.29(11) ?
O8 S4 O9 . . 113.38(10) ?
O10 S4 C42 . . 104.10(11) ?
O8 S4 C42 . . 102.41(11) ?
O9 S4 C42 . . 103.16(11) ?
C10 O1 C9 . . 106.85(16) ?
C30 O3 C29 . . 106.62(16) ?
S3 O5 Ag1 . . 135.04(10) ?
S3 O6 Ag2 . . 119.66(9) ?
S4 O8 Ag1 . . 153.60(13) ?
S4 O9 Ag2 . . 124.08(10) ?
C10 N1 C8 . . 107.23(18) ?
C10 N1 Ag1 . . 131.76(15) ?
C8 N1 Ag1 . . 118.59(13) ?
C30 N2 C28 . . 107.03(18) ?
C30 N2 Ag2 . . 129.39(15) ?
C28 N2 Ag2 . . 121.22(13) ?
C6 C1 C2 . . 119.8(2) ?
C6 C1 S1 . . 117.66(16) ?
C2 C1 S1 . . 122.54(16) ?
C3 C2 C1 . . 119.2(2) ?
C2 C3 C4 . . 121.8(2) ?
C5 C4 C3 . . 118.0(2) ?
C5 C4 C7 . . 125.8(2) ?
C3 C4 C7 . . 116.16(19) ?
C6 C5 C4 . . 120.4(2) ?
C5 C6 C1 . . 120.7(2) ?
C8 C7 C4 . . 133.8(2) ?
C7 C8 N1 . . 120.69(19) ?
C7 C8 C9 . . 132.3(2) ?
N1 C8 C9 . . 106.94(18) ?
O2 C9 O1 . . 120.08(19) ?
O2 C9 C8 . . 135.3(2) ?
O1 C9 C8 . . 104.61(17) ?
N1 C10 O1 . . 114.34(19) ?
N1 C10 C11 . . 129.1(2) ?
O1 C10 C11 . . 116.53(18) ?
C12 C11 C16 . . 119.9(2) ?
C12 C11 C10 . . 120.4(2) ?
C16 C11 C10 . . 119.7(2) ?
C13 C12 C11 . . 119.8(2) ?
C12 C13 C14 . . 120.2(2) ?
C15 C14 C13 . . 120.1(2) ?
C16 C15 C14 . . 120.6(2) ?
C15 C16 C11 . . 119.5(2) ?
C18 C17 S1 . . 109.10(15) ?
C19 C18 C17 . . 115.1(2) ?
C18 C19 C20 . . 111.4(2) ?
C26 C21 C22 . . 119.6(2) ?
C26 C21 S2 . . 124.49(18) ?
C22 C21 S2 . . 115.88(17) ?
C23 C22 C21 . . 120.5(2) ?
C22 C23 C24 . . 120.7(2) ?
C25 C24 C23 . . 117.6(2) ?
C25 C24 C27 . . 118.3(2) ?
C23 C24 C27 . . 124.0(2) ?
C26 C25 C24 . . 121.9(2) ?
C25 C26 C21 . . 119.5(2) ?
C28 C27 C24 . . 130.9(2) ?
C27 C28 N2 . . 122.67(19) ?
C27 C28 C29 . . 130.5(2) ?
N2 C28 C29 . . 106.77(18) ?
O4 C29 O3 . . 120.3(2) ?
O4 C29 C28 . . 134.6(2) ?
O3 C29 C28 . . 104.97(18) ?
N2 C30 O3 . . 114.58(19) ?
N2 C30 C31 . . 129.7(2) ?
O3 C30 C31 . . 115.75(18) ?
C32 C31 C36 . . 120.1(2) ?
C32 C31 C30 . . 119.9(2) ?
C36 C31 C30 . . 120.0(2) ?
C33 C32 C31 . . 119.9(2) ?
C32 C33 C34 . . 119.8(2) ?
C35 C34 C33 . . 120.5(2) ?
C36 C35 C34 . . 120.1(2) ?
C35 C36 C31 . . 119.6(2) ?
C38 C37 S2 . . 107.43(16) ?
C39 C38 C37 . . 112.3(2) ?
C38 C39 C40 . . 111.9(2) ?
F3 C41 F1 . . 107.87(19) ?
F3 C41 F2 . . 107.47(19) ?
F1 C41 F2 . . 107.47(18) ?
F3 C41 S3 . . 111.53(16) ?
F1 C41 S3 . . 111.18(16) ?
F2 C41 S3 . . 111.13(16) ?
F5 C42 F6 . . 107.9(2) ?
F5 C42 F4 . . 107.4(2) ?
F6 C42 F4 . . 108.1(2) ?
F5 C42 S4 . . 111.16(18) ?
F6 C42 S4 . . 111.04(17) ?
F4 C42 S4 . . 111.17(17) ?

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
O7 S3 O5 Ag1 . . . . 33.33(18) ?
O6 S3 O5 Ag1 . . . . -104.54(14) ?
C41 S3 O5 Ag1 . . . . 146.42(13) ?
O7 S3 O6 Ag2 . . . . -96.13(13) ?
O5 S3 O6 Ag2 . . . . 41.59(14) ?
C41 S3 O6 Ag2 . . . . 150.99(11) ?
O10 S4 O8 Ag1 . . . . -49.9(3) ?
O9 S4 O8 Ag1 . . . . 86.9(3) ?
C42 S4 O8 Ag1 . . . . -162.6(2) ?
O10 S4 O9 Ag2 . . . . 140.66(12) ?
O8 S4 O9 Ag2 . . . . 3.40(16) ?
C42 S4 O9 Ag2 . . . . -106.57(13) ?
C17 S1 C1 C6 . . . . -149.94(18) ?
Ag1 S1 C1 C6 5_676 . . . 102.03(17) ?
C17 S1 C1 C2 . . . . 30.1(2) ?
Ag1 S1 C1 C2 5_676 . . . -77.89(19) ?
C6 C1 C2 C3 . . . . 0.7(3) ?
S1 C1 C2 C3 . . . . -179.37(18) ?
C1 C2 C3 C4 . . . . -1.2(4) ?
C2 C3 C4 C5 . . . . 0.5(3) ?
C2 C3 C4 C7 . . . . -177.1(2) ?
C3 C4 C5 C6 . . . . 0.8(3) ?
C7 C4 C5 C6 . . . . 178.1(2) ?
C4 C5 C6 C1 . . . . -1.4(4) ?
C2 C1 C6 C5 . . . . 0.6(3) ?
S1 C1 C6 C5 . . . . -179.34(18) ?
C5 C4 C7 C8 . . . . 2.4(4) ?
C3 C4 C7 C8 . . . . 179.7(2) ?
C4 C7 C8 N1 . . . . -173.2(2) ?
C4 C7 C8 C9 . . . . 4.8(5) ?
C10 N1 C8 C7 . . . . 177.5(2) ?
Ag1 N1 C8 C7 . . . . 13.1(3) ?
C10 N1 C8 C9 . . . . -0.9(2) ?
Ag1 N1 C8 C9 . . . . -165.35(13) ?
C10 O1 C9 O2 . . . . 178.3(2) ?
C10 O1 C9 C8 . . . . -1.7(2) ?
C7 C8 C9 O2 . . . . 3.4(5) ?
N1 C8 C9 O2 . . . . -178.4(3) ?
C7 C8 C9 O1 . . . . -176.6(2) ?
N1 C8 C9 O1 . . . . 1.6(2) ?
C8 N1 C10 O1 . . . . -0.2(3) ?
Ag1 N1 C10 O1 . . . . 161.40(14) ?
C8 N1 C10 C11 . . . . 178.7(2) ?
Ag1 N1 C10 C11 . . . . -19.7(4) ?
C9 O1 C10 N1 . . . . 1.2(3) ?
C9 O1 C10 C11 . . . . -177.77(19) ?
N1 C10 C11 C12 . . . . -15.5(4) ?
O1 C10 C11 C12 . . . . 163.3(2) ?
N1 C10 C11 C16 . . . . 166.7(2) ?
O1 C10 C11 C16 . . . . -14.5(3) ?
C16 C11 C12 C13 . . . . -1.0(3) ?
C10 C11 C12 C13 . . . . -178.8(2) ?
C11 C12 C13 C14 . . . . 0.7(4) ?
C12 C13 C14 C15 . . . . -0.3(4) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C14 C15 C16 C11 . . . . -0.5(4) ?
C12 C11 C16 C15 . . . . 0.9(4) ?
C10 C11 C16 C15 . . . . 178.7(2) ?
C1 S1 C17 C18 . . . . 164.96(16) ?
Ag1 S1 C17 C18 5_676 . . . -85.65(16) ?
S1 C17 C18 C19 . . . . 71.4(2) ?
C17 C18 C19 C20 . . . . -175.7(2) ?
C37 S2 C21 C26 . . . . 4.2(2) ?
Ag2 S2 C21 C26 5_666 . . . 112.47(19) ?
C37 S2 C21 C22 . . . . -177.77(17) ?
Ag2 S2 C21 C22 5_666 . . . -69.46(17) ?
C26 C21 C22 C23 . . . . 2.1(3) ?
S2 C21 C22 C23 . . . . -176.06(17) ?
C21 C22 C23 C24 . . . . -0.7(3) ?
C22 C23 C24 C25 . . . . -1.9(3) ?
C22 C23 C24 C27 . . . . -178.6(2) ?
C23 C24 C25 C26 . . . . 3.2(3) ?
C27 C24 C25 C26 . . . . -179.9(2) ?
C24 C25 C26 C21 . . . . -1.9(3) ?
C22 C21 C26 C25 . . . . -0.8(3) ?
S2 C21 C26 C25 . . . . 177.16(17) ?
C25 C24 C27 C28 . . . . 161.9(2) ?
C23 C24 C27 C28 . . . . -21.5(4) ?
C24 C27 C28 N2 . . . . 175.5(2) ?
C24 C27 C28 C29 . . . . -8.7(4) ?
C30 N2 C28 C27 . . . . 178.2(2) ?
Ag2 N2 C28 C27 . . . . -17.6(3) ?
C30 N2 C28 C29 . . . . 1.6(2) ?
Ag2 N2 C28 C29 . . . . 165.72(14) ?
C30 O3 C29 O4 . . . . -176.4(2) ?
C30 O3 C29 C28 . . . . 0.1(2) ?
C27 C28 C29 O4 . . . . -1.5(5) ?
N2 C28 C29 O4 . . . . 174.8(3) ?
C27 C28 C29 O3 . . . . -177.3(2) ?
N2 C28 C29 O3 . . . . -1.0(2) ?
C28 N2 C30 O3 . . . . -1.7(3) ?
Ag2 N2 C30 O3 . . . . -164.04(14) ?
C28 N2 C30 C31 . . . . 179.0(2) ?
Ag2 N2 C30 C31 . . . . 16.6(4) ?
C29 O3 C30 N2 . . . . 1.0(3) ?
C29 O3 C30 C31 . . . . -179.57(19) ?
N2 C30 C31 C32 . . . . -158.6(2) ?
O3 C30 C31 C32 . . . . 22.1(3) ?
N2 C30 C31 C36 . . . . 22.5(4) ?
O3 C30 C31 C36 . . . . -156.8(2) ?
C36 C31 C32 C33 . . . . 0.0(4) ?
C30 C31 C32 C33 . . . . -178.9(2) ?
C31 C32 C33 C34 . . . . 1.4(4) ?
C32 C33 C34 C35 . . . . -1.8(4) ?
C33 C34 C35 C36 . . . . 0.7(4) ?
C34 C35 C36 C31 . . . . 0.7(4) ?
C32 C31 C36 C35 . . . . -1.1(3) ?
C30 C31 C36 C35 . . . . 177.9(2) ?
C21 S2 C37 C38 . . . . 171.54(15) ?
Ag2 S2 C37 C38 5_666 . . . 60.79(16) ?
S2 C37 C38 C39 . . . . 177.89(17) ?
C37 C38 C39 C40 . . . . 176.1(2) ?
O7 S3 C41 F3 . . . . 59.52(19) ?
O6 S3 C41 F3 . . . . -179.37(16) ?
O5 S3 C41 F3 . . . . -61.46(18) ?
O7 S3 C41 F1 . . . . -60.92(18) ?
O6 S3 C41 F1 . . . . 60.18(17) ?
O5 S3 C41 F1 . . . . 178.09(15) ?
O7 S3 C41 F2 . . . . 179.41(15) ?
O6 S3 C41 F2 . . . . -59.48(17) ?
O5 S3 C41 F2 . . . . 58.43(17) ?
O10 S4 C42 F5 . . . . 64.41(19) ?
O8 S4 C42 F5 . . . . -174.27(17) ?
O9 S4 C42 F5 . . . . -56.32(19) ?
O10 S4 C42 F6 . . . . -55.7(2) ?
O8 S4 C42 F6 . . . . 65.6(2) ?
O9 S4 C42 F6 . . . . -176.40(17) ?
O10 S4 C42 F4 . . . . -176.03(17) ?
O8 S4 C42 F4 . . . . -54.7(2) ?
O9 S4 C42 F4 . . . . 63.2(2) ?

