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

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

data_ff
_audit_block_doi                 10.5517/ccdc.csd.cc2pqrz5
_database_code_depnum_ccdc_archive 'CCDC 2494538'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium hexafluorosilicate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, 0.5(F6 Si)'
_chemical_formula_sum            'C15 H16 F3 N O2 Si0.50'
_chemical_formula_weight         313.33

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   15.7357(19)
_cell_length_b                   9.2093(11)
_cell_length_c                   10.0884(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.195(4)
_cell_angle_gamma                90
_cell_volume                     1434.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1210
_cell_measurement_theta_min      2.576
_cell_measurement_theta_max      23.083

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10363
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.319
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3453
_reflns_number_gt                1753
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3453
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_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
Si1 Si 0.0000 0.5000 0.0000 0.0256(3) Uani 1 2 d S . P . .
F1 F 0.04816(11) 0.6279(2) 0.10992(18) 0.0320(5) Uani 1 1 d . . . . .
F2 F 0.00934(12) 0.6068(2) -0.13348(18) 0.0346(5) Uani 1 1 d . . . . .
F3 F 0.09654(11) 0.4261(2) -0.0032(2) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.48988(14) 0.5413(2) 1.3378(2) 0.0319(6) Uani 1 1 d . . . . .
O2 O 0.34293(14) 0.4162(3) 1.2900(2) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.08238(16) 0.5113(3) 0.3669(3) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.0579(18) 0.510(3) 0.284(3) 0.017(8) Uiso 1 1 d . . . . .
C1 C 0.0742(2) 0.4016(4) 0.4509(3) 0.0298(8) Uani 1 1 d . . . . .
H1A H 0.0409 0.3185 0.4180 0.036 Uiso 1 1 calc R U . . .
C2 C 0.11338(19) 0.4095(4) 0.5831(3) 0.0281(7) Uani 1 1 d . . . . .
H2A H 0.1056 0.3329 0.6427 0.034 Uiso 1 1 calc R U . . .
C3 C 0.16549(19) 0.5296(3) 0.6333(3) 0.0266(7) Uani 1 1 d . . . . .
C4 C 0.1710(2) 0.6419(4) 0.5404(3) 0.0298(8) Uani 1 1 d . . . . .
H4A H 0.2041 0.7262 0.5696 0.036 Uiso 1 1 calc R U . . .
C5 C 0.12962(19) 0.6309(4) 0.4096(3) 0.0294(8) Uani 1 1 d . . . . .
H5A H 0.1339 0.7074 0.3480 0.035 Uiso 1 1 calc R U . . .
C6 C 0.20920(19) 0.5314(3) 0.7738(3) 0.0271(7) Uani 1 1 d . . . . .
H6A H 0.1852 0.4744 0.8358 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2813(2) 0.6079(4) 0.8224(3) 0.0309(8) Uani 1 1 d . . . . .
H7A H 0.3007 0.6740 0.7623 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3323(2) 0.5985(4) 0.9589(3) 0.0284(7) Uani 1 1 d . . . . .
C9 C 0.4110(2) 0.6730(4) 0.9912(4) 0.0355(8) Uani 1 1 d . . . . .
H9A H 0.4278 0.7350 0.9256 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4650(2) 0.6589(4) 1.1164(3) 0.0356(9) Uani 1 1 d . . . . .
H10A H 0.5179 0.7114 1.1354 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4426(2) 0.5690(4) 1.2138(3) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.3606(2) 0.4980(3) 1.1846(3) 0.0264(7) Uani 1 1 d . . . . .
C13 C 0.30787(19) 0.5111(3) 1.0610(3) 0.0265(7) Uani 1 1 d . . . . .
H13A H 0.2540 0.4612 1.0430 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5749(2) 0.6037(4) 1.3700(4) 0.0392(9) Uani 1 1 d . . . . .
H14C H 0.6041 0.5705 1.4597 0.059 Uiso 1 1 calc R U . . .
H14D H 0.5703 0.7098 1.3699 0.059 Uiso 1 1 calc R U . . .
H14A H 0.6085 0.5733 1.3026 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2629(2) 0.3383(4) 1.2652(4) 0.0400(9) Uani 1 1 d . . . . .
H15D H 0.2556 0.2880 1.3478 0.060 Uiso 1 1 calc R U . . .
H15A H 0.2633 0.2671 1.1931 0.060 Uiso 1 1 calc R U . . .
H15B H 0.2148 0.4065 1.2376 0.060 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
Si1 F3 1.6707(18) . ?
Si1 F3 1.6708(18) 3_565 ?
Si1 F1 1.6927(17) 3_565 ?
Si1 F1 1.6927(17) . ?
Si1 F2 1.6968(18) . ?
Si1 F2 1.6968(18) 3_565 ?
O1 C11 1.350(4) . ?
O1 C14 1.435(4) . ?
O2 C12 1.375(4) . ?
O2 C15 1.429(4) . ?
N1 C1 1.341(4) . ?
N1 C5 1.352(4) . ?
C1 C2 1.358(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.409(5) . ?
C3 C6 1.450(4) . ?
C4 C5 1.357(4) . ?
C6 C7 1.345(4) . ?
C7 C8 1.456(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.418(4) . ?
C9 C10 1.384(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.425(4) . ?
C12 C13 1.362(4) . ?

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
F3 Si1 F3 180.00(5) . 3_565 ?
F3 Si1 F1 89.82(9) . 3_565 ?
F3 Si1 F1 90.18(9) 3_565 3_565 ?
F3 Si1 F1 90.18(9) . . ?
F3 Si1 F1 89.82(9) 3_565 . ?
F1 Si1 F1 180.0 3_565 . ?
F3 Si1 F2 90.09(9) . . ?
F3 Si1 F2 89.91(9) 3_565 . ?
F1 Si1 F2 88.87(9) 3_565 . ?
F1 Si1 F2 91.13(9) . . ?
F3 Si1 F2 89.91(9) . 3_565 ?
F3 Si1 F2 90.09(9) 3_565 3_565 ?
F1 Si1 F2 91.13(9) 3_565 3_565 ?
F1 Si1 F2 88.87(9) . 3_565 ?
F2 Si1 F2 180.00(12) . 3_565 ?
C11 O1 C14 117.2(3) . . ?
C12 O2 C15 116.3(3) . . ?
C1 N1 C5 121.8(3) . . ?
N1 C1 C2 120.0(3) . . ?
C1 C2 C3 121.0(3) . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C6 124.3(3) . . ?
C2 C3 C6 119.4(3) . . ?
C5 C4 C3 120.8(3) . . ?
N1 C5 C4 120.1(3) . . ?
C7 C6 C3 124.7(3) . . ?
C6 C7 C8 125.8(3) . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C7 119.5(3) . . ?
C13 C8 C7 122.9(3) . . ?
C10 C9 C8 121.7(3) . . ?
C11 C10 C9 120.6(3) . . ?
O1 C11 C10 127.0(3) . . ?
O1 C11 C12 114.8(3) . . ?
C10 C11 C12 118.3(3) . . ?
C13 C12 O2 125.3(3) . . ?
C13 C12 C11 120.9(3) . . ?
O2 C12 C11 113.7(3) . . ?
C12 C13 C8 120.8(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.85(3) 2.04(3) 2.760(3) 141(3) .
N1 H1 F2 0.85(3) 1.99(3) 2.737(3) 146(3) 3_565

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_ff_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2494533'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium iodide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, I'
_chemical_formula_sum            'C15 H16 I N O2'
_chemical_formula_weight         369.19

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'
I I -0.4742 1.8119 '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                   5.1138(5)
_cell_length_b                   8.7321(8)
_cell_length_c                   32.131(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_volume                     1434.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.417
_cell_measurement_theta_max      26.447

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.229
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17146
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2961
_reflns_number_gt                2935
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2961
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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
I1 I -0.57668(8) 0.28632(3) -0.04785(2) 0.01817(10) Uani 1 1 d . . . . .
O1 O 1.3909(8) -0.0957(4) 0.23815(11) 0.0181(8) Uani 1 1 d . . . . .
O2 O 1.1644(8) -0.2623(4) 0.18202(12) 0.0205(9) Uani 1 1 d . . . . .
N1 N -0.1291(10) 0.2880(6) 0.03377(15) 0.0217(11) Uani 1 1 d . . . . .
H1 H -0.238(14) 0.327(8) 0.017(2) 0.024(17) Uiso 1 1 d . . . . .
C1 C -0.1100(12) 0.1358(7) 0.03741(16) 0.0213(12) Uani 1 1 d . . . . .
H1A H -0.2288 0.0718 0.0228 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0795(18) 0.0713(6) 0.06206(15) 0.0179(10) Uani 1 1 d . . . . .
H2A H 0.0917 -0.0369 0.0645 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2572(10) 0.1668(6) 0.08388(16) 0.0136(10) Uani 1 1 d . . . . .
C4 C 0.2334(12) 0.3259(6) 0.07826(17) 0.0174(11) Uani 1 1 d . . . . .
H4A H 0.3516 0.3937 0.0917 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0382(12) 0.3830(6) 0.05315(17) 0.0202(12) Uani 1 1 d . . . . .
H5A H 0.0216 0.4905 0.0495 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4566(11) 0.0961(6) 0.11051(15) 0.0166(11) Uani 1 1 d . . . . .
H6A H 0.4791 -0.0116 0.1084 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6092(13) 0.1708(6) 0.13751(16) 0.0213(12) Uani 1 1 d . . . . .
H7A H 0.5823 0.2780 0.1402 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8139(11) 0.1022(6) 0.16329(17) 0.0185(11) Uani 1 1 d . . . . .
C9 C 0.9426(13) 0.1900(6) 0.19321(16) 0.0192(10) Uani 1 1 d . . . . .
H9A H 0.8971 0.2949 0.1962 0.023 Uiso 1 1 calc R U . . .
C10 C 1.1355(11) 0.1288(6) 0.21884(16) 0.0183(12) Uani 1 1 d . . . . .
H10A H 1.2200 0.1916 0.2389 0.022 Uiso 1 1 calc R U . . .
C11 C 1.2038(11) -0.0237(6) 0.21493(15) 0.0164(11) Uani 1 1 d . . . . .
C12 C 1.0814(13) -0.1140(5) 0.18432(14) 0.0156(10) Uani 1 1 d . . . . .
C13 C 0.8849(14) -0.0532(6) 0.15933(15) 0.0162(14) Uani 1 1 d . . . . .
H13A H 0.7985 -0.1164 0.1396 0.019 Uiso 1 1 calc R U . . .
C14 C 1.5220(11) -0.0016(7) 0.26861(17) 0.0212(12) Uani 1 1 d . . . . .
H14A H 1.6569 -0.0621 0.2827 0.032 Uiso 1 1 calc R U . . .
H14B H 1.3947 0.0352 0.2891 0.032 Uiso 1 1 calc R U . . .
H14C H 1.6035 0.0861 0.2547 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0538(15) -0.3546(6) 0.14929(17) 0.0247(12) Uani 1 1 d . . . . .
H15A H 1.1185 -0.4599 0.1518 0.037 Uiso 1 1 calc R U . . .
H15B H 1.1050 -0.3126 0.1222 0.037 Uiso 1 1 calc R U . . .
H15C H 0.8628 -0.3543 0.1516 0.037 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
O1 C11 1.366(7) . ?
O1 C14 1.443(6) . ?
O2 C12 1.365(6) . ?
O2 C15 1.441(7) . ?
N1 C1 1.337(8) . ?
N1 C5 1.344(8) . ?
C1 C2 1.372(9) . ?
C2 C3 1.418(8) . ?
C3 C4 1.406(7) . ?
C3 C6 1.466(7) . ?
C4 C5 1.376(8) . ?
C6 C7 1.337(8) . ?
C7 C8 1.463(8) . ?
C8 C9 1.394(8) . ?
C8 C13 1.411(8) . ?
C9 C10 1.391(8) . ?
C10 C11 1.382(8) . ?
C11 C12 1.407(7) . ?
C12 C13 1.391(8) . ?

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
C11 O1 C14 115.6(4) . . ?
C12 O2 C15 116.7(4) . . ?
C1 N1 C5 121.8(5) . . ?
N1 C1 C2 120.7(6) . . ?
C1 C2 C3 119.7(5) . . ?
C4 C3 C2 117.5(5) . . ?
C4 C3 C6 123.4(5) . . ?
C2 C3 C6 119.1(5) . . ?
C5 C4 C3 119.7(5) . . ?
N1 C5 C4 120.6(5) . . ?
C7 C6 C3 125.3(5) . . ?
C6 C7 C8 125.8(5) . . ?
C9 C8 C13 118.0(5) . . ?
C9 C8 C7 120.2(5) . . ?
C13 C8 C7 121.8(5) . . ?
C10 C9 C8 122.1(5) . . ?
C11 C10 C9 119.7(5) . . ?
O1 C11 C10 124.8(5) . . ?
O1 C11 C12 115.7(5) . . ?
C10 C11 C12 119.4(5) . . ?
O2 C12 C13 123.7(5) . . ?
O2 C12 C11 115.6(5) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C8 120.1(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I1 0.85(7) 2.72(7) 3.479(5) 149(6) .

_refine_diff_density_max         0.906
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 2494530'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium chloride, water solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C15 H16 N O2), 2 Cl, 2(H2 O)'
_chemical_formula_sum            'C15 H18 Cl N O3'
_chemical_formula_weight         295.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.9298(2)
_cell_length_b                   8.3593(2)
_cell_length_c                   43.8097(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2904.04(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8008
_cell_measurement_theta_min      2.481
_cell_measurement_theta_max      30.456

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35853
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         0.930
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7013
_reflns_number_gt                6427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7013
_refine_ls_number_parameters     390
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.27470(13) 0.39640(12) 0.34047(2) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl -0.21457(12) 0.41516(11) 0.26882(2) 0.02255(19) Uani 1 1 d . . . . .
O1W O 0.1700(4) 0.4881(6) 0.27558(8) 0.0437(10) Uani 1 1 d D . . . .
H1WA H 0.093(8) 0.412(8) 0.2724(18) 0.11(3) Uiso 1 1 d D . . . .
H1WB H 0.204(9) 0.447(9) 0.2936(11) 0.09(3) Uiso 1 1 d D . . . .
O2W O -0.3205(4) 0.4482(4) 0.34161(7) 0.0318(7) Uani 1 1 d D . . . .
H2WA H -0.304(7) 0.441(7) 0.3213(8) 0.054(17) Uiso 1 1 d D . . . .
H2WB H -0.433(4) 0.444(8) 0.3413(14) 0.07(2) Uiso 1 1 d D . . . .
O1 O 1.0945(4) 0.2277(3) 0.02582(6) 0.0210(6) Uani 1 1 d . . . . .
O2 O 1.0629(4) 0.0322(3) 0.07134(6) 0.0197(6) Uani 1 1 d . . . . .
N1 N 0.3812(4) 0.4506(4) 0.22811(7) 0.0204(7) Uani 1 1 d . . . . .
H1 H 0.313(7) 0.478(6) 0.2453(12) 0.050(16) Uiso 1 1 d . . . . .
C1 C 0.4198(5) 0.2970(5) 0.22238(9) 0.0206(8) Uani 1 1 d . . . . .
H1A H 0.3790 0.2154 0.2355 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5178(5) 0.2566(5) 0.19767(9) 0.0200(8) Uani 1 1 d . . . . .
H2A H 0.5444 0.1476 0.1939 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5785(5) 0.3764(5) 0.17804(8) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.5398(5) 0.5361(5) 0.18545(9) 0.0181(7) Uani 1 1 d . . . . .
H4A H 0.5820 0.6210 0.1732 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4410(5) 0.5686(5) 0.21035(8) 0.0203(8) Uani 1 1 d . . . . .
H5A H 0.4144 0.6766 0.2151 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6751(5) 0.3294(4) 0.15130(8) 0.0167(7) Uani 1 1 d . . . . .
H6A H 0.7011 0.2191 0.1492 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7306(5) 0.4277(4) 0.12948(8) 0.0175(7) Uani 1 1 d . . . . .
H7A H 0.7040 0.5380 0.1314 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8288(5) 0.3790(4) 0.10288(8) 0.0171(7) Uani 1 1 d . . . . .
C9 C 0.8496(5) 0.4831(4) 0.07840(8) 0.0185(7) Uani 1 1 d . . . . .
H9A H 0.8039 0.5880 0.0795 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9366(5) 0.4360(5) 0.05214(8) 0.0199(8) Uani 1 1 d . . . . .
H10A H 0.9477 0.5081 0.0355 0.024 Uiso 1 1 calc R U . . .
C11 C 1.0063(5) 0.2854(5) 0.05032(8) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.9889(5) 0.1783(4) 0.07501(8) 0.0169(7) Uani 1 1 d . . . . .
C13 C 0.9006(5) 0.2246(4) 0.10085(8) 0.0168(7) Uani 1 1 d . . . . .
H13A H 0.8881 0.1519 0.1174 0.020 Uiso 1 1 calc R U . . .
C14 C 1.1061(6) 0.3307(5) -0.00055(9) 0.0239(9) Uani 1 1 d . . . . .
H14A H 1.1706 0.2767 -0.0166 0.036 Uiso 1 1 calc R U . . .
H14B H 1.1632 0.4303 0.0051 0.036 Uiso 1 1 calc R U . . .
H14C H 0.9926 0.3550 -0.0081 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0283(5) -0.0845(5) 0.09445(8) 0.0240(8) Uani 1 1 d . . . . .
H15A H 1.0779 -0.1873 0.0885 0.036 Uiso 1 1 calc R U . . .
H15B H 0.9060 -0.0967 0.0968 0.036 Uiso 1 1 calc R U . . .
H15C H 1.0773 -0.0494 0.1139 0.036 Uiso 1 1 calc R U . . .
O3 O 0.6233(4) 0.7796(3) 0.00895(6) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.5778(4) 0.9475(3) 0.05806(6) 0.0227(6) Uani 1 1 d . . . . .
N2 N -0.0375(4) 0.3664(5) 0.20549(8) 0.0270(8) Uani 1 1 d . . . . .
H2 H -0.093(7) 0.328(6) 0.2203(12) 0.041(16) Uiso 1 1 d . . . . .
C1' C -0.0375(5) 0.5253(6) 0.20116(9) 0.0263(9) Uani 1 1 d . . . . .
H1'A H -0.0975 0.5932 0.2147 0.032 Uiso 1 1 calc R U . . .
C2' C 0.0488(5) 0.5889(5) 0.17718(9) 0.0234(8) Uani 1 1 d . . . . .
H2'A H 0.0478 0.7014 0.1741 0.028 Uiso 1 1 calc R U . . .
C3' C 0.1385(5) 0.4915(5) 0.15717(8) 0.0192(8) Uani 1 1 d . . . . .
C4' C 0.1345(5) 0.3260(5) 0.16242(9) 0.0209(8) Uani 1 1 d . . . . .
H4'A H 0.1940 0.2554 0.1493 0.025 Uiso 1 1 calc R U . . .
C5' C 0.0443(5) 0.2663(5) 0.18666(9) 0.0245(9) Uani 1 1 d . . . . .
H5'A H 0.0398 0.1542 0.1901 0.029 Uiso 1 1 calc R U . . .
C6' C 0.2326(5) 0.5667(5) 0.13221(8) 0.0200(7) Uani 1 1 d . . . . .
H6'A H 0.2509 0.6788 0.1334 0.024 Uiso 1 1 calc R U . . .
C7' C 0.2943(5) 0.4907(5) 0.10797(8) 0.0210(8) Uani 1 1 d . . . . .
H7'A H 0.2780 0.3782 0.1071 0.025 Uiso 1 1 calc R U . . .
C8' C 0.3841(5) 0.5641(5) 0.08287(8) 0.0190(7) Uani 1 1 d . . . . .
C9' C 0.4104(5) 0.4774(5) 0.05638(9) 0.0203(8) Uani 1 1 d . . . . .
H9'A H 0.3726 0.3698 0.0553 0.024 Uiso 1 1 calc R U . . .
C10' C 0.4912(5) 0.5451(5) 0.03142(8) 0.0183(8) Uani 1 1 d . . . . .
H10B H 0.5091 0.4832 0.0135 0.022 Uiso 1 1 calc R U . . .
C11' C 0.5459(5) 0.7029(5) 0.03246(8) 0.0177(7) Uani 1 1 d . . . . .
C12' C 0.5210(5) 0.7930(5) 0.05923(8) 0.0175(7) Uani 1 1 d . . . . .
C13' C 0.4413(5) 0.7246(5) 0.08403(8) 0.0182(7) Uani 1 1 d . . . . .
H13B H 0.4247 0.7858 0.1021 0.022 Uiso 1 1 calc R U . . .
C14' C 0.6297(6) 0.6940(5) -0.01950(9) 0.0244(9) Uani 1 1 d . . . . .
H14F H 0.6777 0.7631 -0.0353 0.037 Uiso 1 1 calc R U . . .
H14G H 0.5155 0.6618 -0.0254 0.037 Uiso 1 1 calc R U . . .
H14D H 0.7004 0.5986 -0.0171 0.037 Uiso 1 1 calc R U . . .
C15' C 0.5254(5) 1.0495(5) 0.08250(9) 0.0234(8) Uani 1 1 d . . . . .
H15G H 0.5643 1.1588 0.0786 0.035 Uiso 1 1 calc R U . . .
H15D H 0.5738 1.0109 0.1017 0.035 Uiso 1 1 calc R U . . .
H15E H 0.4021 1.0485 0.0839 0.035 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
O1 C11 1.368(4) . ?
O1 C14 1.444(4) . ?
O2 C12 1.365(4) . ?
O2 C15 1.433(4) . ?
N1 C5 1.343(5) . ?
N1 C1 1.344(5) . ?
C1 C2 1.375(5) . ?
C2 C3 1.405(5) . ?
C3 C4 1.407(5) . ?
C3 C6 1.454(5) . ?
C4 C5 1.370(5) . ?
C6 C7 1.335(5) . ?
C7 C8 1.460(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.378(6) . ?
C11 C12 1.411(5) . ?
C12 C13 1.386(5) . ?
O3 C11' 1.359(4) . ?
O3 C14' 1.438(4) . ?
O4 C12' 1.369(5) . ?
O4 C15' 1.430(5) . ?
N2 C1' 1.342(6) . ?
N2 C5' 1.342(6) . ?
C1' C2' 1.362(6) . ?
C2' C3' 1.392(5) . ?
C3' C4' 1.403(5) . ?
C3' C6' 1.465(5) . ?
C4' C5' 1.374(6) . ?
C6' C7' 1.331(5) . ?
C7' C8' 1.447(5) . ?
C8' C9' 1.384(5) . ?
C8' C13' 1.417(5) . ?
C9' C10' 1.387(5) . ?
C10' C11' 1.390(5) . ?
C11' C12' 1.408(5) . ?
C12' C13' 1.380(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C14 116.8(3) . . ?
C12 O2 C15 116.3(3) . . ?
C5 N1 C1 120.9(3) . . ?
N1 C1 C2 120.7(4) . . ?
C1 C2 C3 120.0(4) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C6 118.7(3) . . ?
C4 C3 C6 123.8(3) . . ?
C5 C4 C3 119.8(4) . . ?
N1 C5 C4 121.1(4) . . ?
C7 C6 C3 125.8(3) . . ?
C6 C7 C8 125.2(3) . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C7 120.3(3) . . ?
C13 C8 C7 121.3(3) . . ?
C8 C9 C10 121.1(4) . . ?
C11 C10 C9 120.2(3) . . ?
O1 C11 C10 124.9(3) . . ?
O1 C11 C12 115.3(3) . . ?
C10 C11 C12 119.8(3) . . ?
O2 C12 C13 124.3(3) . . ?
O2 C12 C11 115.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C8 120.6(3) . . ?
C11' O3 C14' 116.0(3) . . ?
C12' O4 C15' 116.0(3) . . ?
C1' N2 C5' 122.0(4) . . ?
N2 C1' C2' 119.7(4) . . ?
C1' C2' C3' 120.9(4) . . ?
C2' C3' C4' 117.5(4) . . ?
C2' C3' C6' 118.6(4) . . ?
C4' C3' C6' 123.8(4) . . ?
C5' C4' C3' 119.8(4) . . ?
N2 C5' C4' 120.0(4) . . ?
C7' C6' C3' 125.3(4) . . ?
C6' C7' C8' 125.8(4) . . ?
C9' C8' C13' 118.5(3) . . ?
C9' C8' C7' 119.3(3) . . ?
C13' C8' C7' 122.1(3) . . ?
C8' C9' C10' 121.1(4) . . ?
C9' C10' C11' 120.4(4) . . ?
O3 C11' C10' 124.3(3) . . ?
O3 C11' C12' 116.3(3) . . ?
C10' C11' C12' 119.4(3) . . ?
O4 C12' C13' 124.8(3) . . ?
O4 C12' C11' 115.3(3) . . ?
C13' C12' C11' 119.9(3) . . ?
C12' C13' C8' 120.7(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA Cl2 0.89(3) 2.44(6) 3.124(4) 134(7) .
O1W H1WB Cl1 0.90(3) 2.17(4) 3.059(4) 169(7) .
O2W H2WA Cl2 0.90(3) 2.42(3) 3.309(3) 171(5) .
O2W H2WB Cl1 0.89(3) 2.35(3) 3.240(3) 173(6) 1_455
N1 H1 O1W 0.95(6) 1.75(6) 2.689(5) 168(5) .
N2 H2 Cl2 0.85(5) 2.45(5) 3.136(4) 139(5) .

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_pp
_database_code_depnum_ccdc_archive 'CCDC 2494547'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 N2 O4, 2(C7 H7 O3 S)'
_chemical_formula_sum            'C44 H46 N2 O10 S2'
_chemical_formula_weight         826.95

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'

_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                   9.8577(14)
_cell_length_b                   20.466(3)
_cell_length_c                   10.6379(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.173(4)
_cell_angle_gamma                90
_cell_volume                     1987.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2265
_cell_measurement_theta_min      2.231
_cell_measurement_theta_max      22.212

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8666
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21594
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4069
_reflns_number_gt                2578
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0470P)²+1.0304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4069
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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
S1 S 0.46605(9) 0.15932(4) 0.28019(8) 0.0255(2) Uani 1 1 d . . . . .
O11 O 0.4397(2) 0.20267(10) 0.3793(2) 0.0258(5) Uani 1 1 d . . . . .
O12 O 0.3684(2) 0.17367(11) 0.1415(2) 0.0310(6) Uani 1 1 d . . . . .
O13 O 0.4707(2) 0.09115(11) 0.3178(2) 0.0320(6) Uani 1 1 d . . . . .
C1T C 0.6447(4) 0.17915(15) 0.2911(3) 0.0249(7) Uani 1 1 d . . . . .
C2T C 0.7656(4) 0.16150(16) 0.4065(3) 0.0287(8) Uani 1 1 d . . . . .
H2TA H 0.7517 0.1374 0.4770 0.034 Uiso 1 1 calc R U . . .
C3T C 0.9056(4) 0.17906(17) 0.4183(3) 0.0337(8) Uani 1 1 d . . . . .
H3TA H 0.9868 0.1668 0.4973 0.040 Uiso 1 1 calc R U . . .
C4T C 0.9295(4) 0.21433(18) 0.3164(4) 0.0354(9) Uani 1 1 d . . . . .
C5T C 0.8092(4) 0.23014(18) 0.2021(4) 0.0354(9) Uani 1 1 d . . . . .
H5TA H 0.8235 0.2535 0.1309 0.043 Uiso 1 1 calc R U . . .
C6T C 0.6675(4) 0.21299(16) 0.1879(3) 0.0293(8) Uani 1 1 d . . . . .
H6TA H 0.5868 0.2244 0.1078 0.035 Uiso 1 1 calc R U . . .
C7T C 1.0819(4) 0.2335(2) 0.3293(4) 0.0551(12) Uani 1 1 d . . . . .
H7TA H 1.1385 0.2474 0.4227 0.083 Uiso 1 1 calc R U . . .
H7TB H 1.0762 0.2695 0.2669 0.083 Uiso 1 1 calc R U . . .
H7TC H 1.1302 0.1959 0.3067 0.083 Uiso 1 1 calc R U . . .
O1 O -0.1960(2) 0.03482(11) 0.6391(2) 0.0340(6) Uani 1 1 d . . . . .
O2 O -0.1085(2) 0.10241(12) 0.8595(2) 0.0396(6) Uani 1 1 d . . . . .
N1 N 0.4298(3) 0.15806(14) 0.6144(3) 0.0267(6) Uani 1 1 d . . . . .
H1 H 0.419(4) 0.1808(18) 0.546(4) 0.047(12) Uiso 1 1 d . . . . .
C1 C 0.5267(4) 0.10963(16) 0.6428(3) 0.0307(8) Uani 1 1 d . . . . .
H1A H 0.5749 0.1005 0.5825 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5580(4) 0.07266(17) 0.7574(3) 0.0299(8) Uani 1 1 d . . . . .
H2A H 0.6266 0.0379 0.7763 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4880(3) 0.08664(15) 0.8459(3) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.3903(3) 0.13883(15) 0.8151(3) 0.0259(7) Uani 1 1 d . . . . .
H4A H 0.3431 0.1501 0.8751 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3621(4) 0.17398(16) 0.6980(3) 0.0298(8) Uani 1 1 d . . . . .
H5A H 0.2949 0.2094 0.6764 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5228(3) 0.04959(16) 0.9757(3) 0.0242(7) Uani 1 1 d . . . . .
H6A H 0.5783 0.0789 1.0534 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3944(3) 0.01579(15) 1.0066(3) 0.0232(7) Uani 1 1 d . . . . .
H7A H 0.3973 0.0309 1.0970 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2398(3) 0.01901(15) 0.9054(3) 0.0232(7) Uani 1 1 d . . . . .
C9 C 0.1926(4) -0.01671(16) 0.7863(3) 0.0284(8) Uani 1 1 d . . . . .
H9A H 0.2597 -0.0440 0.7661 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0466(4) -0.01302(16) 0.6950(3) 0.0297(8) Uani 1 1 d . . . . .
H10A H 0.0150 -0.0383 0.6141 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0513(3) 0.02712(16) 0.7221(3) 0.0262(8) Uani 1 1 d . . . . .
C12 C -0.0037(3) 0.06404(16) 0.8413(3) 0.0278(8) Uani 1 1 d . . . . .
C13 C 0.1395(3) 0.05944(16) 0.9320(3) 0.0269(8) Uani 1 1 d . . . . .
H13A H 0.1703 0.0841 1.0137 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2583(4) -0.01360(18) 0.5373(3) 0.0373(9) Uani 1 1 d . . . . .
H14A H -0.3629 -0.0046 0.4892 0.056 Uiso 1 1 calc R U . . .
H14B H -0.2459 -0.0568 0.5798 0.056 Uiso 1 1 calc R U . . .
H14C H -0.2090 -0.0126 0.4727 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0738(4) 0.1315(2) 0.9892(4) 0.0426(10) Uani 1 1 d . . . . .
H15A H -0.1599 0.1546 0.9916 0.064 Uiso 1 1 calc R U . . .
H15B H 0.0069 0.1626 1.0063 0.064 Uiso 1 1 calc R U . . .
H15C H -0.0444 0.0975 1.0592 0.064 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
S1 O13 1.447(2) . ?
S1 O12 1.455(2) . ?
S1 O11 1.474(2) . ?
S1 C1T 1.768(3) . ?
C1T C6T 1.387(4) . ?
C1T C2T 1.397(4) . ?
C2T C3T 1.385(5) . ?
C3T C4T 1.394(5) . ?
C4T C5T 1.378(5) . ?
C4T C7T 1.508(5) . ?
C5T C6T 1.392(5) . ?
O1 C11 1.374(4) . ?
O1 C14 1.425(4) . ?
O2 C12 1.369(4) . ?
O2 C15 1.422(4) . ?
N1 C1 1.329(4) . ?
N1 C5 1.338(4) . ?
C1 C2 1.367(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.392(4) . ?
C3 C6 1.498(4) . ?
C4 C5 1.373(4) . ?
C6 C7 1.541(4) 3_657 ?
C6 C7 1.582(4) . ?
C7 C8 1.499(4) . ?
C7 C6 1.541(4) 3_657 ?
C8 C9 1.383(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.396(4) . ?
C12 C13 1.380(4) . ?

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
O13 S1 O12 114.48(13) . . ?
O13 S1 O11 112.24(13) . . ?
O12 S1 O11 112.07(13) . . ?
O13 S1 C1T 106.05(14) . . ?
O12 S1 C1T 106.37(14) . . ?
O11 S1 C1T 104.75(13) . . ?
C6T C1T C2T 119.0(3) . . ?
C6T C1T S1 121.2(3) . . ?
C2T C1T S1 119.8(2) . . ?
C3T C2T C1T 120.2(3) . . ?
C2T C3T C4T 121.2(3) . . ?
C5T C4T C3T 117.8(3) . . ?
C5T C4T C7T 121.0(3) . . ?
C3T C4T C7T 121.2(3) . . ?
C4T C5T C6T 122.0(3) . . ?
C1T C6T C5T 119.7(3) . . ?
C11 O1 C14 117.0(3) . . ?
C12 O2 C15 117.4(3) . . ?
C1 N1 C5 121.7(3) . . ?
N1 C1 C2 121.1(3) . . ?
C1 C2 C3 119.1(3) . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 C6 121.4(3) . . ?
C4 C3 C6 120.2(3) . . ?
C5 C4 C3 120.1(3) . . ?
N1 C5 C4 119.6(3) . . ?
C3 C6 C7 118.6(3) . 3_657 ?
C3 C6 C7 119.3(3) . . ?
C7 C6 C7 91.3(2) 3_657 . ?
C8 C7 C6 118.3(3) . 3_657 ?
C8 C7 C6 120.5(2) . . ?
C6 C7 C6 88.7(2) 3_657 . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 C7 122.3(3) . . ?
C13 C8 C7 119.1(3) . . ?
C8 C9 C10 120.6(3) . . ?
C11 C10 C9 120.3(3) . . ?
O1 C11 C10 124.9(3) . . ?
O1 C11 C12 115.7(3) . . ?
C10 C11 C12 119.4(3) . . ?
O2 C12 C13 124.6(3) . . ?
O2 C12 C11 115.2(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C8 120.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O11 0.83(4) 1.92(4) 2.699(3) 156(4) .

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_bb
_database_code_depnum_ccdc_archive 'CCDC 2494532'
loop_
_audit_author_name
_audit_author_address
'Lyudmila Kuzmina'
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium bromide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, Br'
_chemical_formula_sum            'C15 H16 Br N O2'
_chemical_formula_weight         322.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.4977(7)
_cell_length_b                   9.6352(9)
_cell_length_c                   34.855(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2853.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    953
_cell_measurement_theta_min      3.251
_cell_measurement_theta_max      29.651

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.878
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_T_max  0.7239
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-1K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23498
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3430
_reflns_number_gt                2799
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0150P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3430
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Br1 Br 0.26313(7) 0.78708(7) 0.54724(2) 0.01838(18) Uani 1 1 d . . . . .
O1 O -0.0212(5) -0.2064(5) 0.27256(13) 0.0211(10) Uani 1 1 d . . . . .
O2 O -0.2002(6) -0.1084(6) 0.32670(14) 0.0247(11) Uani 1 1 d . . . . .
N1 N 0.2982(6) 0.5799(6) 0.47470(16) 0.0154(11) Uani 1 1 d . . . . .
H1 H 0.331(11) 0.635(10) 0.492(2) 0.04(2) Uiso 1 1 d . . . . .
C1 C 0.1433(7) 0.5633(7) 0.46865(19) 0.0159(13) Uani 1 1 d . . . . .
H1A H 0.0698 0.6204 0.4818 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0914(7) 0.4641(7) 0.44361(18) 0.0162(13) Uani 1 1 d . . . . .
H2A H -0.0183 0.4531 0.4392 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1995(7) 0.3783(7) 0.42436(18) 0.0146(12) Uani 1 1 d . . . . .
C4 C 0.3619(7) 0.4011(7) 0.43155(18) 0.0148(12) Uani 1 1 d . . . . .
H4A H 0.4389 0.3458 0.4190 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4075(7) 0.5032(7) 0.45665(18) 0.0163(12) Uani 1 1 d . . . . .
H5A H 0.5161 0.5196 0.4613 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1407(7) 0.2708(7) 0.39837(18) 0.0161(12) Uani 1 1 d . . . . .
H6A H 0.0321 0.2483 0.4003 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2259(7) 0.2000(7) 0.37182(17) 0.0158(12) Uani 1 1 d . . . . .
H7A H 0.3348 0.2210 0.3698 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1626(8) 0.0945(7) 0.34628(18) 0.0165(13) Uani 1 1 d . . . . .
C9 C 0.2574(9) 0.0402(7) 0.31710(17) 0.0195(12) Uani 1 1 d . . . . .
H9A H 0.3624 0.0726 0.3144 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2004(8) -0.0608(7) 0.29194(19) 0.0175(13) Uani 1 1 d . . . . .
H10A H 0.2664 -0.0964 0.2723 0.021 Uiso 1 1 calc R U . . .
C11 C 0.0469(8) -0.1093(7) 0.29565(18) 0.0165(13) Uani 1 1 d . . . . .
C12 C -0.0506(7) -0.0556(7) 0.32520(18) 0.0164(13) Uani 1 1 d . . . . .
C13 C 0.0073(7) 0.0457(7) 0.34986(18) 0.0170(13) Uani 1 1 d . . . . .
H13A H -0.0588 0.0823 0.3694 0.020 Uiso 1 1 calc R U . . .
C14 C 0.0676(9) -0.2505(8) 0.23948(19) 0.0236(15) Uani 1 1 d . . . . .
H14A H 0.0043 -0.3153 0.2243 0.035 Uiso 1 1 calc R U . . .
H14D H 0.1644 -0.2966 0.2479 0.035 Uiso 1 1 calc R U . . .
H14B H 0.0944 -0.1695 0.2238 0.035 Uiso 1 1 calc R U . . .
C15 C -0.3042(8) -0.0486(10) 0.3540(2) 0.0320(18) Uani 1 1 d . . . . .
H15D H -0.4090 -0.0896 0.3511 0.048 Uiso 1 1 calc R U . . .
H15A H -0.3104 0.0518 0.3498 0.048 Uiso 1 1 calc R U . . .
H15B H -0.2648 -0.0668 0.3800 0.048 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
O1 C11 1.362(8) . ?
O1 C14 1.442(8) . ?
O2 C12 1.370(8) . ?
O2 C15 1.421(9) . ?
N1 C1 1.343(8) . ?
N1 C5 1.344(8) . ?
C1 C2 1.367(9) . ?
C2 C3 1.407(9) . ?
C3 C4 1.420(9) . ?
C3 C6 1.464(9) . ?
C4 C5 1.373(9) . ?
C6 C7 1.358(9) . ?
C7 C8 1.454(9) . ?
C8 C9 1.399(9) . ?
C8 C13 1.407(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.419(9) . ?
C12 C13 1.391(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C14 116.9(5) . . ?
C12 O2 C15 116.9(5) . . ?
C1 N1 C5 122.6(6) . . ?
N1 C1 C2 120.0(6) . . ?
C1 C2 C3 120.3(6) . . ?
C2 C3 C4 117.4(6) . . ?
C2 C3 C6 119.2(6) . . ?
C4 C3 C6 123.4(6) . . ?
C5 C4 C3 119.9(6) . . ?
N1 C5 C4 119.8(6) . . ?
C7 C6 C3 126.5(6) . . ?
C6 C7 C8 124.8(6) . . ?
C9 C8 C13 118.7(6) . . ?
C9 C8 C7 119.6(6) . . ?
C13 C8 C7 121.8(6) . . ?
C10 C9 C8 121.1(7) . . ?
C11 C10 C9 120.1(6) . . ?
O1 C11 C10 125.0(6) . . ?
O1 C11 C12 115.6(6) . . ?
C10 C11 C12 119.4(6) . . ?
O2 C12 C13 124.4(6) . . ?
O2 C12 C11 115.7(6) . . ?
C13 C12 C11 119.9(6) . . ?
C12 C13 C8 120.8(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br1 0.85(9) 2.49(9) 3.235(6) 147(8) .

_refine_diff_density_max         2.125
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_pp_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2494546'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"4,4'-[c-2,t-4-bis(3,4-dimethoxyphenyl)cyclobutane-r-1,t-3-diyl]dipyridinium bis(2,4,6-trinitrobenzenolate)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 N2 O4, 2(C6 H2 N3 O7)'
_chemical_formula_sum            'C42 H36 N8 O18'
_chemical_formula_weight         940.79

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'

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

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

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

_cell_length_a                   9.6794(5)
_cell_length_b                   9.7835(5)
_cell_length_c                   12.1156(6)
_cell_angle_alpha                100.660(2)
_cell_angle_beta                 100.472(2)
_cell_angle_gamma                106.479(2)
_cell_volume                     1047.28(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3553
_cell_measurement_theta_min      4.531
_cell_measurement_theta_max      59.530

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13568
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4561
_reflns_number_gt                3353
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0653P)²+0.3062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4561
_refine_ls_number_parameters     420
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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
O1 O 0.86616(16) 0.93088(16) 0.22744(13) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.2930(2) -0.0384(2) 0.27772(16) 0.0249(4) Uani 1 1 d D . . . .
H1 H 0.245(3) -0.132(3) 0.236(2) 0.042(7) Uiso 1 1 d . . . . .
O2 O 0.9833(7) 0.8433(7) 0.4017(7) 0.0257(10) Uani 0.710(5) 1 d . U P A 1
C1 C 0.4267(9) -0.0021(8) 0.3514(9) 0.0226(13) Uani 0.710(5) 1 d D U P A 1
H1B H 0.4691 -0.0762 0.3633 0.027 Uiso 0.710(5) 1 calc R U P A 1
C2 C 0.5014(5) 0.1409(5) 0.4089(4) 0.0224(9) Uani 0.710(5) 1 d D U P A 1
H2A H 0.5963 0.1662 0.4607 0.027 Uiso 0.710(5) 1 calc R U P A 1
C3 C 0.4403(5) 0.2510(4) 0.3927(3) 0.0164(8) Uani 0.710(5) 1 d D U P A 1
C4 C 0.3019(6) 0.2080(6) 0.3158(5) 0.0232(11) Uani 0.710(5) 1 d D U P A 1
H4A H 0.2569 0.2799 0.3019 0.028 Uiso 0.710(5) 1 calc R U P A 1
C5 C 0.2284(12) 0.0610(7) 0.2589(12) 0.0281(11) Uani 0.710(5) 1 d D U P A 1
H5A H 0.1330 0.0317 0.2070 0.034 Uiso 0.710(5) 1 calc R U P A 1
C6 C 0.5289(3) 0.4075(3) 0.4547(2) 0.0164(7) Uani 0.710(5) 1 d . U P A 1
H6A H 0.6358 0.4243 0.4548 0.020 Uiso 0.710(5) 1 calc R U P A 1
C7 C 0.4824(3) 0.5346(3) 0.4172(2) 0.0161(7) Uani 0.710(5) 1 d . U P A 1
H7A H 0.3804 0.4934 0.3640 0.019 Uiso 0.710(5) 1 calc R U P A 1
C8 C 0.5855(3) 0.6353(2) 0.3633(2) 0.0160(7) Uani 0.710(5) 1 d G U P A 1
C9 C 0.5236(3) 0.6786(3) 0.2685(3) 0.0205(8) Uani 0.710(5) 1 d G U P A 1
H9A H 0.4191 0.6418 0.2365 0.025 Uiso 0.710(5) 1 calc R U P A 1
C10 C 0.6146(4) 0.7755(4) 0.2204(3) 0.0219(9) Uani 0.710(5) 1 d G U P A 1
H10A H 0.5723 0.8050 0.1555 0.026 Uiso 0.710(5) 1 calc R U P A 1
C11 C 0.7675(3) 0.8293(5) 0.2672(4) 0.0204(12) Uani 0.710(5) 1 d G U P A 1
C12 C 0.8294(3) 0.7861(4) 0.3620(3) 0.0209(9) Uani 0.710(5) 1 d G U P A 1
C13 C 0.7384(4) 0.6891(3) 0.4101(2) 0.0194(8) Uani 0.710(5) 1 d G U P A 1
H13A H 0.7808 0.6596 0.4750 0.023 Uiso 0.710(5) 1 calc R U P A 1
C15 C 1.0459(5) 0.8235(5) 0.5100(4) 0.0273(9) Uani 0.710(5) 1 d . U P A 1
H15A H 1.1526 0.8789 0.5337 0.041 Uiso 0.710(5) 1 calc R U P A 1
H15B H 1.0310 0.7186 0.5032 0.041 Uiso 0.710(5) 1 calc R U P A 1
H15C H 0.9975 0.8592 0.5682 0.041 Uiso 0.710(5) 1 calc R U P A 1
O2' O 1.0188(19) 0.8754(19) 0.3973(17) 0.030(3) Uani 0.290(5) 1 d . U P A 2
C1' C 0.420(2) 0.0321(17) 0.361(2) 0.031(5) Uani 0.290(5) 1 d D U P A 2
H1'A H 0.4800 -0.0234 0.3865 0.038 Uiso 0.290(5) 1 calc R U P A 2
C2' C 0.4658(11) 0.1795(11) 0.4107(8) 0.015(2) Uani 0.290(5) 1 d D U P A 2
H2'A H 0.5563 0.2258 0.4689 0.018 Uiso 0.290(5) 1 calc R U P A 2
C3' C 0.3786(12) 0.2600(10) 0.3747(8) 0.0105(17) Uani 0.290(5) 1 d D U P A 2
C4' C 0.2443(12) 0.1852(15) 0.2939(12) 0.021(3) Uani 0.290(5) 1 d D U P A 2
H4'A H 0.1768 0.2360 0.2738 0.026 Uiso 0.290(5) 1 calc R U P A 2
C5' C 0.208(3) 0.040(2) 0.243(3) 0.0281(11) Uani 0.290(5) 1 d D . P A 2
H5'A H 0.1212 -0.0073 0.1820 0.034 Uiso 0.290(5) 1 calc R U P A 2
C6' C 0.4213(7) 0.4235(7) 0.4181(5) 0.0160(18) Uani 0.290(5) 1 d . U P A 2
H6'A H 0.3655 0.4643 0.3621 0.019 Uiso 0.290(5) 1 calc R U P A 2
C7' C 0.5884(8) 0.5141(7) 0.4535(6) 0.0171(18) Uani 0.290(5) 1 d . U P A 2
H7'A H 0.6471 0.4450 0.4556 0.021 Uiso 0.290(5) 1 calc R U P A 2
C8' C 0.6518(8) 0.6253(6) 0.3875(5) 0.0134(16) Uani 0.290(5) 1 d G U P A 2
C9' C 0.5679(7) 0.6577(7) 0.2962(6) 0.0135(17) Uani 0.290(5) 1 d G U P A 2
H9'A H 0.4635 0.6087 0.2709 0.016 Uiso 0.290(5) 1 calc R U P A 2
C10' C 0.6367(9) 0.7616(10) 0.2420(7) 0.020(2) Uani 0.290(5) 1 d G U P A 2
H10B H 0.5793 0.7837 0.1796 0.024 Uiso 0.290(5) 1 calc R U P A 2
C11' C 0.7894(9) 0.8332(11) 0.2790(9) 0.025(3) Uani 0.290(5) 1 d G U P A 2
C12' C 0.8733(7) 0.8009(10) 0.3703(8) 0.0113(18) Uani 0.290(5) 1 d G U P A 2
C13' C 0.8045(8) 0.6969(8) 0.4246(5) 0.0176(19) Uani 0.290(5) 1 d G U P A 2
H13B H 0.8618 0.6749 0.4870 0.021 Uiso 0.290(5) 1 calc R U P A 2
C15' C 1.1084(12) 0.8660(12) 0.5067(9) 0.029(2) Uani 0.290(5) 1 d . U P A 2
H15D H 1.2100 0.9342 0.5227 0.043 Uiso 0.290(5) 1 calc R U P A 2
H15E H 1.1107 0.7653 0.4993 0.043 Uiso 0.290(5) 1 calc R U P A 2
H15F H 1.0638 0.8924 0.5704 0.043 Uiso 0.290(5) 1 calc R U P A 2
C14 C 0.7965(3) 0.9934(3) 0.1448(2) 0.0387(6) Uani 1 1 d . . . . .
H14A H 0.8728 1.0688 0.1256 0.058 Uiso 1 1 calc R U . . .
H14B H 0.7296 1.0382 0.1778 0.058 Uiso 1 1 calc R U . . .
H14C H 0.7392 0.9159 0.0743 0.058 Uiso 1 1 calc R U . . .
O1P O 1.12982(16) 0.71237(15) 0.12994(12) 0.0261(3) Uani 1 1 d . . . . .
O2P O 0.9484(2) 0.80803(18) -0.01790(14) 0.0380(4) Uani 1 1 d . . . . .
O3P O 0.80354(17) 0.60531(17) -0.14014(12) 0.0293(4) Uani 1 1 d . . . . .
O4P O 0.47387(16) 0.31883(18) 0.06188(13) 0.0326(4) Uani 1 1 d . . . . .
O5P O 0.58464(17) 0.24143(19) 0.19746(14) 0.0366(4) Uani 1 1 d . . . . .
O6P O 1.09557(17) 0.47276(18) 0.37555(13) 0.0340(4) Uani 1 1 d . . . . .
O7P O 1.21966(16) 0.67606(17) 0.34321(13) 0.0306(4) Uani 1 1 d . . . . .
N1P N 0.87528(19) 0.67722(19) -0.04214(14) 0.0230(4) Uani 1 1 d . . . . .
N2P N 0.58586(19) 0.3223(2) 0.13046(15) 0.0243(4) Uani 1 1 d . . . . .
N3P N 1.10799(19) 0.56663(19) 0.31883(15) 0.0237(4) Uani 1 1 d . . . . .
C1P C 1.0070(2) 0.6304(2) 0.13639(17) 0.0191(4) Uani 1 1 d . . . . .
C2P C 0.8702(2) 0.6008(2) 0.05114(16) 0.0193(4) Uani 1 1 d . . . . .
C3P C 0.7366(2) 0.5033(2) 0.04683(16) 0.0201(4) Uani 1 1 d . . . . .
H3PA H 0.6514 0.4878 -0.0133 0.024 Uiso 1 1 calc R U . . .
C4P C 0.7275(2) 0.4265(2) 0.13293(16) 0.0192(4) Uani 1 1 d . . . . .
C5P C 0.8505(2) 0.4475(2) 0.21965(17) 0.0202(4) Uani 1 1 d . . . . .
H5PA H 0.8428 0.3933 0.2770 0.024 Uiso 1 1 calc R U . . .
C6P C 0.9848(2) 0.5476(2) 0.22290(16) 0.0198(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11' 1.357(5) . ?
O1 C11 1.392(2) . ?
O1 C14 1.431(3) . ?
N1 C5 1.328(6) . ?
N1 C5' 1.334(14) . ?
N1 C1 1.341(6) . ?
N1 C1' 1.348(13) . ?
O2 C12 1.389(6) . ?
O2 C15 1.414(9) . ?
C1 C2 1.359(6) . ?
C2 C3 1.395(5) . ?
C3 C4 1.386(5) . ?
C3 C6 1.497(5) . ?
C4 C5 1.387(7) . ?
C6 C7 1.552(4) . ?
C6 C7 1.587(4) 2_666 ?
C7 C8 1.520(3) . ?
C7 C6 1.587(4) 2_666 ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
O2' C12' 1.336(15) . ?
O2' C15' 1.48(2) . ?
C1' C2' 1.363(13) . ?
C2' C3' 1.376(10) . ?
C3' C4' 1.384(10) . ?
C3' C6' 1.498(11) . ?
C4' C5' 1.356(14) . ?
C6' C7' 1.543(9) . ?
C6' C7' 1.592(9) 2_666 ?
C7' C8' 1.523(8) . ?
C7' C6' 1.592(9) 2_666 ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
O1P C1P 1.256(2) . ?
O2P N1P 1.223(2) . ?
O3P N1P 1.225(2) . ?
O4P N2P 1.228(2) . ?
O5P N2P 1.233(2) . ?
O6P N3P 1.237(2) . ?
O7P N3P 1.230(2) . ?
N1P C2P 1.467(2) . ?
N2P C4P 1.450(3) . ?
N3P C6P 1.448(2) . ?
C1P C2P 1.442(3) . ?
C1P C6P 1.449(3) . ?
C2P C3P 1.357(3) . ?
C3P C4P 1.395(3) . ?
C4P C5P 1.375(3) . ?
C5P C6P 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11' O1 C14 123.4(4) . . ?
C11 O1 C14 114.4(2) . . ?
C5 N1 C1 122.2(4) . . ?
C5' N1 C1' 118.3(11) . . ?
C12 O2 C15 116.7(4) . . ?
N1 C1 C2 120.0(6) . . ?
C1 C2 C3 120.6(5) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 123.9(4) . . ?
C2 C3 C6 118.8(4) . . ?
C3 C4 C5 120.6(5) . . ?
N1 C5 C4 119.3(6) . . ?
C3 C6 C7 119.9(3) . . ?
C3 C6 C7 117.7(2) . 2_666 ?
C7 C6 C7 90.7(2) . 2_666 ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C6 119.9(2) . 2_666 ?
C6 C7 C6 89.3(2) . 2_666 ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 118.7(2) . . ?
C13 C8 C7 121.2(2) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 O1 116.1(2) . . ?
C10 C11 O1 123.8(2) . . ?
O2 C12 C11 116.0(4) . . ?
O2 C12 C13 124.0(4) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12' O2' C15' 116.5(12) . . ?
N1 C1' C2' 122.8(13) . . ?
C1' C2' C3' 118.7(10) . . ?
C2' C3' C4' 118.0(10) . . ?
C2' C3' C6' 123.5(9) . . ?
C4' C3' C6' 118.5(10) . . ?
C5' C4' C3' 120.3(15) . . ?
N1 C5' C4' 121.5(17) . . ?
C3' C6' C7' 117.7(6) . . ?
C3' C6' C7' 117.5(6) . 2_666 ?
C7' C6' C7' 88.9(5) . 2_666 ?
C8' C7' C6' 120.5(6) . . ?
C8' C7' C6' 117.6(5) . 2_666 ?
C6' C7' C6' 91.1(5) . 2_666 ?
C9' C8' C13' 120.0 . . ?
C9' C8' C7' 124.5(5) . . ?
C13' C8' C7' 115.5(5) . . ?
C8' C9' C10' 120.0 . . ?
C11' C10' C9' 120.0 . . ?
O1 C11' C12' 116.2(5) . . ?
O1 C11' C10' 123.7(5) . . ?
C12' C11' C10' 120.0 . . ?
O2' C12' C11' 114.6(10) . . ?
O2' C12' C13' 125.4(10) . . ?
C11' C12' C13' 120.0 . . ?
C12' C13' C8' 120.0 . . ?
O2P N1P O3P 124.00(17) . . ?
O2P N1P C2P 118.70(16) . . ?
O3P N1P C2P 117.29(16) . . ?
O4P N2P O5P 123.55(17) . . ?
O4P N2P C4P 118.47(16) . . ?
O5P N2P C4P 117.98(17) . . ?
O7P N3P O6P 122.01(17) . . ?
O7P N3P C6P 119.61(17) . . ?
O6P N3P C6P 118.36(17) . . ?
O1P C1P C2P 122.51(18) . . ?
O1P C1P C6P 125.69(18) . . ?
C2P C1P C6P 111.69(17) . . ?
C3P C2P C1P 125.57(17) . . ?
C3P C2P N1P 116.46(17) . . ?
C1P C2P N1P 117.92(17) . . ?
C2P C3P C4P 118.29(18) . . ?
C5P C4P C3P 121.20(18) . . ?
C5P C4P N2P 119.48(17) . . ?
C3P C4P N2P 119.32(17) . . ?
C4P C5P C6P 119.62(18) . . ?
C5P C6P N3P 116.32(17) . . ?
C5P C6P C1P 123.56(17) . . ?
N3P C6P C1P 120.11(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1P 0.90(3) 1.74(3) 2.611(2) 164(3) 1_445
N1 H1 O7P 0.90(3) 2.46(3) 2.972(2) 117(2) 1_445

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_ss
_database_code_depnum_ccdc_archive 'CCDC 2494541'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C17 H16 N O2 S), 2(C7 H7 O3 S)'
_chemical_formula_sum            'C24 H23 N O5 S2'
_chemical_formula_weight         469.55

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'

_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                   7.1809(5)
_cell_length_b                   25.9269(18)
_cell_length_c                   23.5772(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.595(3)
_cell_angle_gamma                90
_cell_volume                     4351.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5210
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      25.611

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53786
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8889
_reflns_number_gt                5810
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0508P)²+3.0899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8889
_refine_ls_number_parameters     714
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.018
_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
S1 S 0.14132(11) 0.53536(3) 0.60812(3) 0.0318(2) Uani 1 1 d . . . . .
O1 O 0.4369(3) 0.31770(8) 0.35298(8) 0.0360(5) Uani 1 1 d . . . . .
O2 O 0.3986(3) 0.29173(8) 0.45676(9) 0.0415(6) Uani 1 1 d . . . . .
N1 N 0.1785(3) 0.60498(9) 0.53510(10) 0.0284(6) Uani 1 1 d . . . . .
H1 H 0.195(5) 0.6211(14) 0.5001(17) 0.070(12) Uiso 1 1 d . . . . .
C1 C 0.1040(4) 0.59886(12) 0.62660(12) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.0532(4) 0.61811(14) 0.67768(13) 0.0387(8) Uani 1 1 d . . . . .
H2A H 0.0344 0.5959 0.7084 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0317(5) 0.67061(15) 0.68158(15) 0.0471(9) Uani 1 1 d . . . . .
H3A H -0.0034 0.6847 0.7158 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0596(5) 0.70401(14) 0.63703(16) 0.0457(9) Uani 1 1 d . . . . .
H4A H 0.0437 0.7401 0.6415 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1102(5) 0.68489(12) 0.58639(15) 0.0400(8) Uani 1 1 d . . . . .
H5A H 0.1311 0.7072 0.5559 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1292(4) 0.63160(11) 0.58205(12) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.1913(4) 0.55452(11) 0.54188(12) 0.0272(6) Uani 1 1 d . . . . .
C8 C 0.2433(4) 0.52037(11) 0.49898(12) 0.0295(7) Uani 1 1 d . . . . .
H8A H 0.2631 0.5346 0.4631 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2656(4) 0.46953(11) 0.50673(12) 0.0279(6) Uani 1 1 d . . . . .
H9A H 0.2452 0.4564 0.5430 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3174(4) 0.43230(11) 0.46593(12) 0.0266(6) Uani 1 1 d . . . . .
C11 C 0.3482(4) 0.44573(11) 0.41054(12) 0.0294(7) Uani 1 1 d . . . . .
H11A H 0.3416 0.4809 0.3991 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3883(4) 0.40828(12) 0.37214(12) 0.0315(7) Uani 1 1 d . . . . .
H12A H 0.4069 0.4180 0.3344 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4016(4) 0.35709(11) 0.38796(12) 0.0300(7) Uani 1 1 d . . . . .
C14 C 0.3787(4) 0.34293(11) 0.44468(12) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.3343(4) 0.38026(11) 0.48200(12) 0.0303(7) Uani 1 1 d . . . . .
H15A H 0.3146 0.3706 0.5196 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4623(5) 0.33098(13) 0.29543(13) 0.0393(8) Uani 1 1 d . . . . .
H16A H 0.4941 0.2999 0.2750 0.059 Uiso 1 1 calc R U . . .
H16B H 0.5644 0.3562 0.2961 0.059 Uiso 1 1 calc R U . . .
H16C H 0.3459 0.3459 0.2758 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3814(6) 0.27733(13) 0.51460(14) 0.0494(9) Uani 1 1 d . . . . .
H17A H 0.4008 0.2401 0.5192 0.074 Uiso 1 1 calc R U . . .
H17B H 0.2557 0.2864 0.5233 0.074 Uiso 1 1 calc R U . . .
H17C H 0.4761 0.2957 0.5408 0.074 Uiso 1 1 calc R U . . .
S2 S 0.3156(3) 0.38967(17) 0.96902(9) 0.0467(7) Uani 0.694(9) 1 d D . P A 1
O3 O 0.231(2) 0.6817(5) 1.1579(6) 0.039(3) Uani 0.694(9) 1 d D . P A 1
O4 O 0.1353(17) 0.6850(3) 1.0478(7) 0.045(2) Uani 0.694(9) 1 d D . P A 1
N2 N 0.2012(11) 0.4487(2) 0.8869(3) 0.0371(16) Uani 0.694(9) 1 d D . P A 1
H2 H 0.1650 0.4767 0.8673 0.044 Uiso 0.694(9) 1 calc R U P A 1
C1' C 0.2822(16) 0.3643(3) 0.9002(2) 0.0354(16) Uani 0.694(9) 1 d DG . P A 1
C2' C 0.3162(16) 0.3146(3) 0.8819(3) 0.046(2) Uani 0.694(9) 1 d G . P A 1
H2'A H 0.3600 0.2888 0.9090 0.055 Uiso 0.694(9) 1 calc R U P A 1
C3' C 0.2862(15) 0.3028(2) 0.8239(3) 0.044(2) Uani 0.694(9) 1 d G . P A 1
H3'A H 0.3095 0.2689 0.8113 0.053 Uiso 0.694(9) 1 calc R U P A 1
C4' C 0.2221(14) 0.3406(3) 0.7843(2) 0.046(2) Uani 0.694(9) 1 d G . P A 1
H4'A H 0.2016 0.3325 0.7446 0.055 Uiso 0.694(9) 1 calc R U P A 1
C5' C 0.1881(15) 0.3903(3) 0.8026(3) 0.039(2) Uani 0.694(9) 1 d G . P A 1
H5'A H 0.1443 0.4161 0.7755 0.047 Uiso 0.694(9) 1 calc R U P A 1
C6' C 0.2181(16) 0.4021(2) 0.8606(3) 0.032(2) Uani 0.694(9) 1 d DG . P A 1
C7' C 0.2423(8) 0.4493(3) 0.9432(4) 0.0372(15) Uani 0.694(9) 1 d . . P A 1
C8' C 0.2252(7) 0.4953(2) 0.9751(3) 0.0379(15) Uani 0.694(9) 1 d D . P A 1
H8'A H 0.1840 0.5257 0.9545 0.046 Uiso 0.694(9) 1 calc R U P A 1
C9' C 0.2635(7) 0.4988(3) 1.0323(3) 0.0415(18) Uani 0.694(9) 1 d D . P A 1
H9'A H 0.3019 0.4683 1.0530 0.050 Uiso 0.694(9) 1 calc R U P A 1
C10' C 0.2497(9) 0.5464(2) 1.0650(3) 0.0361(17) Uani 0.694(9) 1 d G . P A 1
C11' C 0.2905(11) 0.5444(2) 1.1243(3) 0.0440(18) Uani 0.694(9) 1 d G . P A 1
H11B H 0.3242 0.5126 1.1427 0.053 Uiso 0.694(9) 1 calc R U P A 1
C12' C 0.2820(13) 0.5891(3) 1.1565(2) 0.0429(18) Uani 0.694(9) 1 d G . P A 1
H12C H 0.3099 0.5877 1.1970 0.051 Uiso 0.694(9) 1 calc R U P A 1
C13' C 0.2327(14) 0.6357(2) 1.1294(3) 0.032(2) Uani 0.694(9) 1 d DG . P A 1
C14' C 0.1919(15) 0.6377(2) 1.0702(3) 0.0370(11) Uani 0.694(9) 1 d DG . P A 1
C15' C 0.2004(12) 0.5930(3) 1.0380(2) 0.0383(18) Uani 0.694(9) 1 d G . P A 1
H15B H 0.1725 0.5944 0.9975 0.046 Uiso 0.694(9) 1 calc R U P A 1
C16' C 0.265(6) 0.6806(10) 1.2195(6) 0.048(2) Uani 0.694(9) 1 d D . P A 1
H16D H 0.2421 0.7149 1.2346 0.072 Uiso 0.694(9) 1 calc R U P A 1
H16E H 0.3959 0.6706 1.2319 0.072 Uiso 0.694(9) 1 calc R U P A 1
H16F H 0.1807 0.6556 1.2339 0.072 Uiso 0.694(9) 1 calc R U P A 1
C17' C 0.124(3) 0.6896(5) 0.9864(9) 0.064(4) Uani 0.694(9) 1 d . . P A 1
H17D H 0.0951 0.7254 0.9750 0.096 Uiso 0.694(9) 1 calc R U P A 1
H17E H 0.0255 0.6668 0.9680 0.096 Uiso 0.694(9) 1 calc R U P A 1
H17F H 0.2452 0.6798 0.9745 0.096 Uiso 0.694(9) 1 calc R U P A 1
S2' S 0.3205(7) 0.3647(3) 0.9735(2) 0.0419(13) Uani 0.306(9) 1 d D U P A 2
O3' O 0.197(6) 0.6761(11) 1.1561(13) 0.037(6) Uani 0.306(9) 1 d D U P A 2
O4' O 0.172(4) 0.6957(7) 1.0460(16) 0.038(4) Uani 0.306(9) 1 d D U P A 2
N2' N 0.219(3) 0.4403(6) 0.9086(7) 0.034(4) Uani 0.306(9) 1 d D U P A 2
H2' H 0.1784 0.4707 0.8957 0.041 Uiso 0.306(9) 1 calc R U P A 2
C1" C 0.298(4) 0.3526(9) 0.9010(5) 0.0354(16) Uani 0.306(9) 1 d DG U P A 2
C2" C 0.302(4) 0.3073(7) 0.8696(7) 0.044(5) Uani 0.306(9) 1 d G U P A 2
H2"A H 0.3394 0.2759 0.8884 0.052 Uiso 0.306(9) 1 calc R U P A 2
C3" C 0.250(3) 0.3081(6) 0.8106(7) 0.041(5) Uani 0.306(9) 1 d G U P A 2
H3"A H 0.2531 0.2771 0.7891 0.049 Uiso 0.306(9) 1 calc R U P A 2
C4" C 0.195(3) 0.3540(7) 0.7831(5) 0.029(4) Uani 0.306(9) 1 d G U P A 2
H4"A H 0.1599 0.3545 0.7428 0.035 Uiso 0.306(9) 1 calc R U P A 2
C5" C 0.191(4) 0.3993(6) 0.8145(8) 0.036(4) Uani 0.306(9) 1 d G U P A 2
H5"A H 0.1531 0.4307 0.7957 0.043 Uiso 0.306(9) 1 calc R U P A 2
C6" C 0.242(4) 0.3986(7) 0.8734(8) 0.030(4) Uani 0.306(9) 1 d DG U P A 2
C7" C 0.2638(17) 0.4299(5) 0.9628(6) 0.028(3) Uani 0.306(9) 1 d . U P A 2
C8" C 0.2691(15) 0.4635(4) 1.0088(5) 0.038(3) Uani 0.306(9) 1 d D U P A 2
H8"A H 0.2995 0.4503 1.0464 0.045 Uiso 0.306(9) 1 calc R U P A 2
C9" C 0.2331(17) 0.5139(4) 1.0021(7) 0.030(3) Uani 0.306(9) 1 d D U P A 2
H9"A H 0.2033 0.5246 0.9634 0.037 Uiso 0.306(9) 1 calc R U P A 2
C10" C 0.232(2) 0.5549(5) 1.0441(5) 0.032(4) Uani 0.306(9) 1 d G U P A 2
C11" C 0.275(2) 0.5464(5) 1.1025(5) 0.032(4) Uani 0.306(9) 1 d G U P A 2
H11C H 0.3066 0.5126 1.1164 0.038 Uiso 0.306(9) 1 calc R U P A 2
C12" C 0.274(3) 0.5872(6) 1.1407(5) 0.037(4) Uani 0.306(9) 1 d G U P A 2
H12D H 0.3035 0.5814 1.1806 0.044 Uiso 0.306(9) 1 calc R U P A 2
C13" C 0.228(4) 0.6365(5) 1.1203(8) 0.055(8) Uani 0.306(9) 1 d DG U P A 2
C14" C 0.184(4) 0.6451(5) 1.0619(8) 0.0370(11) Uani 0.306(9) 1 d DG U P A 2
C15" C 0.186(3) 0.6042(6) 1.0238(6) 0.032(3) Uani 0.306(9) 1 d G U P A 2
H15C H 0.1564 0.6100 0.9838 0.039 Uiso 0.306(9) 1 calc R U P A 2
C16" C 0.276(13) 0.673(3) 1.2154(14) 0.048(2) Uani 0.306(9) 1 d D U P A 2
H16G H 0.2837 0.7079 1.2320 0.072 Uiso 0.306(9) 1 calc R U P A 2
H16H H 0.4022 0.6581 1.2185 0.072 Uiso 0.306(9) 1 calc R U P A 2
H16I H 0.1959 0.6515 1.2361 0.072 Uiso 0.306(9) 1 calc R U P A 2
C17" C 0.130(6) 0.7048(11) 0.9845(16) 0.045(6) Uani 0.306(9) 1 d . U P A 2
H17G H 0.1259 0.7420 0.9771 0.067 Uiso 0.306(9) 1 calc R U P A 2
H17H H 0.0077 0.6895 0.9703 0.067 Uiso 0.306(9) 1 calc R U P A 2
H17I H 0.2276 0.6890 0.9650 0.067 Uiso 0.306(9) 1 calc R U P A 2
S3 S 0.07774(12) 0.63515(3) 0.38683(3) 0.0363(2) Uani 1 1 d . . . . .
O11 O 0.2052(3) 0.65326(8) 0.43669(9) 0.0386(5) Uani 1 1 d . . . . .
O12 O -0.0758(3) 0.60460(9) 0.40320(10) 0.0461(6) Uani 1 1 d . . . . .
O13 O 0.0212(4) 0.67615(9) 0.34713(10) 0.0491(6) Uani 1 1 d . . . . .
C1T C 0.2144(4) 0.59230(12) 0.35076(12) 0.0324(7) Uani 1 1 d . . . . .
C2T C 0.4081(5) 0.59718(12) 0.35474(13) 0.0372(8) Uani 1 1 d . . . . .
H2TA H 0.4705 0.6230 0.3788 0.045 Uiso 1 1 calc R U . . .
C3T C 0.5115(5) 0.56486(13) 0.32399(13) 0.0393(8) Uani 1 1 d . . . . .
H3TA H 0.6440 0.5688 0.3271 0.047 Uiso 1 1 calc R U . . .
C4T C 0.4233(5) 0.52651(13) 0.28839(13) 0.0379(8) Uani 1 1 d . . . . .
C5T C 0.2297(5) 0.52162(13) 0.28515(13) 0.0387(8) Uani 1 1 d . . . . .
H5TA H 0.1669 0.4956 0.2615 0.046 Uiso 1 1 calc R U . . .
C6T C 0.1266(5) 0.55382(12) 0.31575(13) 0.0367(8) Uani 1 1 d . . . . .
H6TA H -0.0057 0.5497 0.3129 0.044 Uiso 1 1 calc R U . . .
C7T C 0.5348(5) 0.49165(14) 0.25443(14) 0.0492(9) Uani 1 1 d . . . . .
H7TA H 0.4550 0.4631 0.2384 0.074 Uiso 1 1 calc R U . . .
H7TB H 0.6430 0.4779 0.2795 0.074 Uiso 1 1 calc R U . . .
H7TC H 0.5787 0.5113 0.2233 0.074 Uiso 1 1 calc R U . . .
S4 S 0.02324(13) 0.58041(3) 0.84270(4) 0.0414(2) Uani 1 1 d . . . . .
O21 O 0.1147(4) 0.53192(9) 0.83187(13) 0.0690(8) Uani 1 1 d . . . . .
O22 O -0.0428(3) 0.58198(9) 0.89811(9) 0.0454(6) Uani 1 1 d . . . . .
O23 O -0.1193(4) 0.59422(11) 0.79614(10) 0.0610(8) Uani 1 1 d . . . . .
C8T C 0.1999(5) 0.62777(12) 0.84494(12) 0.0351(7) Uani 1 1 d . . . . .
C9T C 0.1509(5) 0.67948(13) 0.84060(13) 0.0422(8) Uani 1 1 d . . . . .
H9TA H 0.0221 0.6890 0.8363 0.051 Uiso 1 1 calc R U . . .
C10T C 0.2870(6) 0.71720(13) 0.84240(13) 0.0458(9) Uani 1 1 d . . . . .
H10A H 0.2503 0.7524 0.8396 0.055 Uiso 1 1 calc R U . . .
C11T C 0.4767(5) 0.70466(13) 0.84819(13) 0.0436(9) Uani 1 1 d . . . . .
C12T C 0.5264(5) 0.65286(14) 0.85401(15) 0.0492(9) Uani 1 1 d . . . . .
H12B H 0.6553 0.6433 0.8593 0.059 Uiso 1 1 calc R U . . .
C13T C 0.3893(5) 0.61520(13) 0.85220(14) 0.0435(8) Uani 1 1 d . . . . .
H13A H 0.4257 0.5800 0.8560 0.052 Uiso 1 1 calc R U . . .
C14T C 0.6251(6) 0.74582(16) 0.84652(16) 0.0642(12) Uani 1 1 d . . . . .
H14A H 0.5704 0.7798 0.8522 0.096 Uiso 1 1 calc R U . . .
H14B H 0.6718 0.7450 0.8093 0.096 Uiso 1 1 calc R U . . .
H14C H 0.7293 0.7394 0.8769 0.096 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
S1 C7 1.721(3) . ?
S1 C1 1.733(3) . ?
O1 C13 1.358(3) . ?
O1 C16 1.435(3) . ?
O2 C14 1.361(3) . ?
O2 C17 1.435(4) . ?
N1 C7 1.320(4) . ?
N1 C6 1.389(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.394(4) . ?
C7 C8 1.430(4) . ?
C8 C9 1.338(4) . ?
C9 C10 1.446(4) . ?
C10 C11 1.397(4) . ?
C10 C15 1.402(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.417(4) . ?
C14 C15 1.374(4) . ?
S2 C7' 1.719(7) . ?
S2 C1' 1.737(5) . ?
O3 C13' 1.370(8) . ?
O3 C16' 1.442(10) . ?
O4 C14' 1.376(8) . ?
O4 C17' 1.45(3) . ?
N2 C7' 1.322(9) . ?
N2 C6' 1.371(7) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C7' C8' 1.423(10) . ?
C8' C9' 1.345(7) . ?
C9' C10' 1.466(8) . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
S2' C1" 1.726(11) . ?
S2' C7" 1.748(13) . ?
O3' C13" 1.364(14) . ?
O3' C16" 1.439(17) . ?
O4' C14" 1.366(13) . ?
O4' C17" 1.46(5) . ?
N2' C7" 1.303(17) . ?
N2' C6" 1.387(14) . ?
C1" C2" 1.3900 . ?
C1" C6" 1.3900 . ?
C2" C3" 1.3900 . ?
C3" C4" 1.3900 . ?
C4" C5" 1.3900 . ?
C5" C6" 1.3900 . ?
C7" C8" 1.390(18) . ?
C8" C9" 1.335(13) . ?
C9" C10" 1.454(17) . ?
C10" C11" 1.3900 . ?
C10" C15" 1.3900 . ?
C11" C12" 1.3900 . ?
C12" C13" 1.3900 . ?
C13" C14" 1.3900 . ?
C14" C15" 1.3900 . ?
S3 O13 1.439(2) . ?
S3 O12 1.451(2) . ?
S3 O11 1.468(2) . ?
S3 C1T 1.773(3) . ?
C1T C2T 1.387(4) . ?
C1T C6T 1.392(4) . ?
C2T C3T 1.386(4) . ?
C3T C4T 1.398(4) . ?
C4T C5T 1.388(4) . ?
C4T C7T 1.506(4) . ?
C5T C6T 1.380(4) . ?
S4 O23 1.444(3) . ?
S4 O22 1.448(2) . ?
S4 O21 1.457(3) . ?
S4 C8T 1.762(3) . ?
C8T C9T 1.387(4) . ?
C8T C13T 1.387(4) . ?
C9T C10T 1.379(5) . ?
C10T C11T 1.389(5) . ?
C11T C12T 1.392(5) . ?
C11T C14T 1.512(5) . ?
C12T C13T 1.383(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C1 90.68(14) . . ?
C13 O1 C16 116.8(2) . . ?
C14 O2 C17 115.6(2) . . ?
C7 N1 C6 114.6(3) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 S1 110.6(2) . . ?
C2 C1 S1 128.6(3) . . ?
C3 C2 C1 117.2(3) . . ?
C2 C3 C4 122.4(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 117.2(3) . . ?
C1 C6 N1 111.9(3) . . ?
C1 C6 C5 122.0(3) . . ?
N1 C6 C5 126.1(3) . . ?
N1 C7 C8 123.3(3) . . ?
N1 C7 S1 112.1(2) . . ?
C8 C7 S1 124.6(2) . . ?
C9 C8 C7 123.4(3) . . ?
C8 C9 C10 127.1(3) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
C15 C10 C9 118.9(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 120.8(3) . . ?
O1 C13 C12 124.9(3) . . ?
O1 C13 C14 115.6(3) . . ?
C12 C13 C14 119.5(3) . . ?
O2 C14 C15 125.4(3) . . ?
O2 C14 C13 115.3(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C10 121.6(3) . . ?
C7' S2 C1' 90.7(4) . . ?
C13' O3 C16' 117.6(10) . . ?
C14' O4 C17' 115.6(12) . . ?
C7' N2 C6' 116.3(6) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' S2 129.3(4) . . ?
C6' C1' S2 110.7(4) . . ?
C1' C2' C3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
N2 C6' C5' 128.9(5) . . ?
N2 C6' C1' 111.1(5) . . ?
C5' C6' C1' 120.0 . . ?
N2 C7' C8' 121.1(7) . . ?
N2 C7' S2 111.2(6) . . ?
C8' C7' S2 127.7(6) . . ?
C9' C8' C7' 124.4(6) . . ?
C8' C9' C10' 124.4(7) . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 118.5(5) . . ?
C15' C10' C9' 121.5(5) . . ?
C12' C11' C10' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
O3 C13' C12' 123.5(8) . . ?
O3 C13' C14' 116.4(8) . . ?
C12' C13' C14' 120.0 . . ?
O4 C14' C15' 124.4(9) . . ?
O4 C14' C13' 115.5(9) . . ?
C15' C14' C13' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C1" S2' C7" 92.4(8) . . ?
C13" O3' C16" 119.1(18) . . ?
C14" O4' C17" 115(3) . . ?
C7" N2' C6" 113.0(13) . . ?
C2" C1" C6" 120.0 . . ?
C2" C1" S2' 132.5(13) . . ?
C6" C1" S2' 106.9(12) . . ?
C1" C2" C3" 120.0 . . ?
C4" C3" C2" 120.0 . . ?
C3" C4" C5" 120.0 . . ?
C6" C5" C4" 120.0 . . ?
N2' C6" C5" 123.4(15) . . ?
N2' C6" C1" 116.1(15) . . ?
C5" C6" C1" 120.0 . . ?
N2' C7" C8" 127.8(13) . . ?
N2' C7" S2' 111.5(10) . . ?
C8" C7" S2' 120.8(11) . . ?
C9" C8" C7" 122.4(14) . . ?
C8" C9" C10" 130.7(16) . . ?
C11" C10" C15" 120.0 . . ?
C11" C10" C9" 122.6(11) . . ?
C15" C10" C9" 117.4(11) . . ?
C10" C11" C12" 120.0 . . ?
C13" C12" C11" 120.0 . . ?
O3' C13" C14" 117.4(18) . . ?
O3' C13" C12" 121.9(19) . . ?
C14" C13" C12" 120.0 . . ?
O4' C14" C15" 124(2) . . ?
O4' C14" C13" 115(2) . . ?
C15" C14" C13" 120.0 . . ?
C14" C15" C10" 120.0 . . ?
O13 S3 O12 114.68(16) . . ?
O13 S3 O11 112.15(14) . . ?
O12 S3 O11 112.15(13) . . ?
O13 S3 C1T 106.10(14) . . ?
O12 S3 C1T 105.90(14) . . ?
O11 S3 C1T 104.97(14) . . ?
C2T C1T C6T 118.5(3) . . ?
C2T C1T S3 121.6(2) . . ?
C6T C1T S3 119.8(2) . . ?
C3T C2T C1T 120.7(3) . . ?
C2T C3T C4T 120.8(3) . . ?
C5T C4T C3T 118.0(3) . . ?
C5T C4T C7T 121.0(3) . . ?
C3T C4T C7T 121.0(3) . . ?
C6T C5T C4T 121.2(3) . . ?
C5T C6T C1T 120.8(3) . . ?
O23 S4 O22 113.26(16) . . ?
O23 S4 O21 111.82(18) . . ?
O22 S4 O21 113.05(16) . . ?
O23 S4 C8T 106.59(15) . . ?
O22 S4 C8T 105.89(14) . . ?
O21 S4 C8T 105.49(16) . . ?
C9T C8T C13T 118.1(3) . . ?
C9T C8T S4 119.8(3) . . ?
C13T C8T S4 122.0(3) . . ?
C10T C9T C8T 120.7(3) . . ?
C9T C10T C11T 121.2(3) . . ?
C10T C11T C12T 118.1(3) . . ?
C10T C11T C14T 121.2(3) . . ?
C12T C11T C14T 120.7(4) . . ?
C13T C12T C11T 120.4(4) . . ?
C12T C13T C8T 121.3(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O11 0.95(4) 1.72(4) 2.666(3) 175(4) .
N2 H2 O21 0.88 1.67 2.551(7) 175.0 .
N2' H2' O21 0.88 2.19 3.019(17) 156.1 .

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_ff_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2494536'
loop_
_audit_author_name
_audit_author_address
'Lyudmila Kuzmina'
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1-methylpyridinium tetrafluoroborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, B F4'
_chemical_formula_sum            'C15 H16 B F4 N O2'
_chemical_formula_weight         329.10

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.8022(3)
_cell_length_b                   9.8851(4)
_cell_length_c                   34.8148(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3029.26(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4631
_cell_measurement_theta_min      2.588
_cell_measurement_theta_max      29.146

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean 16.1511
_diffrn_reflns_number            28008
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.593
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3616
_reflns_number_gt                2687
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0298P)²+1.3541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3616
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
B1 B 0.7441(2) 0.80859(19) 0.54805(6) 0.0177(4) Uani 1 1 d . . . . .
F1 F 0.88396(11) 0.77481(10) 0.53197(3) 0.0276(3) Uani 1 1 d . . . . .
F2 F 0.73091(11) 0.94915(10) 0.54941(3) 0.0283(3) Uani 1 1 d . . . . .
F3 F 0.62796(11) 0.75657(10) 0.52481(3) 0.0263(3) Uani 1 1 d . . . . .
F4 F 0.73192(13) 0.75606(12) 0.58460(3) 0.0392(3) Uani 1 1 d . . . . .
O1 O 1.04248(13) -0.20540(13) 0.27211(3) 0.0248(3) Uani 1 1 d . . . . .
O2 O 1.21708(13) -0.08889(13) 0.32161(4) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.67766(17) 0.56207(15) 0.46767(4) 0.0207(3) Uani 1 1 d . . . . .
H1 H 0.641(3) 0.625(2) 0.4856(7) 0.051(7) Uiso 1 1 d . . . . .
C1 C 0.82951(19) 0.55288(17) 0.46418(5) 0.0202(4) Uani 1 1 d . . . . .
H1A H 0.8937 0.6119 0.4783 0.024 Uiso 1 1 calc R U . . .
C2 C 0.89101(19) 0.45787(17) 0.44009(5) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.9982 0.4519 0.4374 0.023 Uiso 1 1 calc R U . . .
C3 C 0.79733(18) 0.36927(16) 0.41930(5) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.64011(18) 0.38191(17) 0.42456(5) 0.0181(4) Uani 1 1 d . . . . .
H4A H 0.5727 0.3228 0.4114 0.022 Uiso 1 1 calc R U . . .
C5 C 0.58348(19) 0.47909(17) 0.44853(5) 0.0200(4) Uani 1 1 d . . . . .
H5A H 0.4767 0.4880 0.4517 0.024 Uiso 1 1 calc R U . . .
C6 C 0.86600(18) 0.26881(16) 0.39421(5) 0.0180(4) Uani 1 1 d . . . . .
H6A H 0.9727 0.2560 0.3962 0.022 Uiso 1 1 calc R U . . .
C7 C 0.79125(19) 0.19299(17) 0.36862(5) 0.0184(4) Uani 1 1 d . . . . .
H7A H 0.6850 0.2079 0.3665 0.022 Uiso 1 1 calc R U . . .
C8 C 0.85673(18) 0.08928(17) 0.34355(5) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.76472(19) 0.02497(18) 0.31678(5) 0.0206(4) Uani 1 1 d . . . . .
H9A H 0.6603 0.0487 0.3152 0.025 Uiso 1 1 calc R U . . .
C10 C 0.82240(19) -0.07368(18) 0.29220(5) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.7580 -0.1156 0.2738 0.025 Uiso 1 1 calc R U . . .
C11 C 0.97348(19) -0.11041(17) 0.29463(5) 0.0193(4) Uani 1 1 d . . . . .
C12 C 1.06925(18) -0.04670(17) 0.32191(5) 0.0195(4) Uani 1 1 d . . . . .
C13 C 1.01113(19) 0.05189(17) 0.34583(5) 0.0189(4) Uani 1 1 d . . . . .
H13A H 1.0756 0.0949 0.3640 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9533(2) -0.26316(19) 0.24184(5) 0.0279(4) Uani 1 1 d . . . . .
H14B H 1.0163 -0.3256 0.2268 0.042 Uiso 1 1 calc R U . . .
H14C H 0.9156 -0.1910 0.2251 0.042 Uiso 1 1 calc R U . . .
H14D H 0.8672 -0.3124 0.2529 0.042 Uiso 1 1 calc R U . . .
C15 C 1.3186(2) -0.0215(2) 0.34752(6) 0.0321(5) Uani 1 1 d . . . . .
H15C H 1.4209 -0.0595 0.3448 0.048 Uiso 1 1 calc R U . . .
H15D H 1.2832 -0.0342 0.3740 0.048 Uiso 1 1 calc R U . . .
H15A H 1.3211 0.0753 0.3415 0.048 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
B1 F4 1.378(2) . ?
B1 F1 1.393(2) . ?
B1 F2 1.395(2) . ?
B1 F3 1.402(2) . ?
O1 C11 1.366(2) . ?
O1 C14 1.433(2) . ?
O2 C12 1.3665(19) . ?
O2 C15 1.434(2) . ?
N1 C5 1.343(2) . ?
N1 C1 1.345(2) . ?
C1 C2 1.371(2) . ?
C2 C3 1.404(2) . ?
C3 C4 1.402(2) . ?
C3 C6 1.454(2) . ?
C4 C5 1.366(2) . ?
C6 C7 1.337(2) . ?
C7 C8 1.465(2) . ?
C8 C9 1.389(2) . ?
C8 C13 1.411(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.418(2) . ?
C12 C13 1.380(2) . ?

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
F4 B1 F1 110.46(15) . . ?
F4 B1 F2 109.73(15) . . ?
F1 B1 F2 109.02(14) . . ?
F4 B1 F3 109.75(15) . . ?
F1 B1 F3 108.94(14) . . ?
F2 B1 F3 108.91(14) . . ?
C11 O1 C14 116.92(13) . . ?
C12 O2 C15 116.55(14) . . ?
C5 N1 C1 121.82(15) . . ?
N1 C1 C2 119.60(16) . . ?
C1 C2 C3 120.73(15) . . ?
C4 C3 C2 117.19(15) . . ?
C4 C3 C6 123.36(15) . . ?
C2 C3 C6 119.44(14) . . ?
C5 C4 C3 120.18(16) . . ?
N1 C5 C4 120.47(16) . . ?
C7 C6 C3 125.33(15) . . ?
C6 C7 C8 126.56(15) . . ?
C9 C8 C13 118.66(16) . . ?
C9 C8 C7 119.39(15) . . ?
C13 C8 C7 121.95(15) . . ?
C8 C9 C10 121.34(16) . . ?
C11 C10 C9 119.82(16) . . ?
O1 C11 C10 125.01(16) . . ?
O1 C11 C12 115.20(14) . . ?
C10 C11 C12 119.79(15) . . ?
O2 C12 C13 124.97(16) . . ?
O2 C12 C11 115.19(15) . . ?
C13 C12 C11 119.83(15) . . ?
C12 C13 C8 120.56(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F3 0.94(2) 1.89(2) 2.8010(18) 163(2) .

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_nn
_database_code_depnum_ccdc_archive 'CCDC 2494534'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium nitrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, N O3'
_chemical_formula_sum            'C15 H16 N2 O5'
_chemical_formula_weight         304.30

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.8672(14)
_cell_length_b                   9.3180(15)
_cell_length_c                   35.514(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2934.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1162
_cell_measurement_theta_min      2.565
_cell_measurement_theta_max      21.645

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21286
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.147
_diffrn_reflns_theta_max         27.989
_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             3542
_reflns_number_gt                1874
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0426P)²+2.1488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3542
_refine_ls_number_parameters     259
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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
N2 N 0.2639(3) 1.5533(3) -0.04560(8) 0.0345(7) Uani 1 1 d . . . . .
O11 O 0.1398(11) 1.5005(9) -0.0377(2) 0.029(2) Uani 0.6 1 d . U P A 1
O12 O 0.3757(16) 1.5248(12) -0.0247(3) 0.020(3) Uani 0.6 1 d . U P A 1
O13 O 0.2781(15) 1.6347(9) -0.0731(3) 0.029(3) Uani 0.6 1 d . U P A 1
O14 O 0.161(3) 1.458(3) -0.0464(7) 0.055(8) Uani 0.2 1 d . U P A 2
O15 O 0.267(4) 1.671(3) -0.0653(8) 0.025(5) Uani 0.2 1 d . U P A 2
O16 O 0.371(5) 1.558(3) -0.0179(10) 0.031(8) Uani 0.2 1 d . U P A 2
O17 O 0.277(4) 1.590(2) -0.0796(8) 0.033(6) Uani 0.2 1 d . U P A 3
O18 O 0.135(4) 1.537(3) -0.0286(8) 0.038(7) Uani 0.2 1 d . U P A 3
O19 O 0.379(5) 1.497(4) -0.0325(9) 0.027(7) Uani 0.2 1 d . U P A 3
O1 O -0.0117(2) 0.5276(2) 0.22976(6) 0.0328(5) Uani 1 1 d . . . . .
O2 O -0.1803(3) 0.6111(3) 0.17520(6) 0.0405(6) Uani 1 1 d . . . . .
N1 N 0.2989(3) 1.3209(3) 0.02771(7) 0.0299(6) Uani 1 1 d . . . . .
H1 H 0.324(4) 1.394(4) 0.0065(9) 0.041(10) Uiso 1 1 d . . . . .
C1 C 0.1495(4) 1.3122(3) 0.03478(8) 0.0307(7) Uani 1 1 d . . . . .
H1A H 0.0815 1.3744 0.0221 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0958(4) 1.2143(3) 0.06004(9) 0.0306(7) Uani 1 1 d . . . . .
H2A H -0.0094 1.2105 0.0651 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1929(3) 1.1194(3) 0.07859(8) 0.0268(7) Uani 1 1 d . . . . .
C4 C 0.3473(4) 1.1331(3) 0.07037(8) 0.0283(7) Uani 1 1 d . . . . .
H4A H 0.4180 1.0714 0.0823 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3967(4) 1.2342(3) 0.04539(9) 0.0308(7) Uani 1 1 d . . . . .
H5A H 0.5016 1.2432 0.0405 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1340(4) 1.0123(3) 0.10390(8) 0.0272(7) Uani 1 1 d . . . . .
H6A H 0.0297 0.9902 0.1020 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2136(3) 0.9414(3) 0.12982(8) 0.0262(7) Uani 1 1 d . . . . .
H7A H 0.3176 0.9647 0.1318 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1571(3) 0.8324(3) 0.15527(8) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.2485(4) 0.7816(3) 0.18415(8) 0.0284(7) Uani 1 1 d . . . . .
H9A H 0.3487 0.8167 0.1864 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1964(3) 0.6807(3) 0.20981(8) 0.0290(7) Uani 1 1 d . . . . .
H10A H 0.2598 0.6498 0.2298 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0525(4) 0.6249(3) 0.20634(8) 0.0270(7) Uani 1 1 d . . . . .
C12 C -0.0409(3) 0.6726(3) 0.17643(8) 0.0289(7) Uani 1 1 d . . . . .
C13 C 0.0115(3) 0.7736(3) 0.15150(8) 0.0290(7) Uani 1 1 d . . . . .
H13A H -0.0514 0.8043 0.1314 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0725(4) 0.4929(4) 0.26311(9) 0.0393(9) Uani 1 1 d . . . . .
H14B H 0.0115 0.4312 0.2795 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0982 0.5815 0.2766 0.059 Uiso 1 1 calc R U . . .
H14D H 0.1653 0.4425 0.2561 0.059 Uiso 1 1 calc R U . . .
C15 C -0.2809(4) 0.6642(5) 0.14675(10) 0.0588(12) Uani 1 1 d . . . . .
H15C H -0.3792 0.6171 0.1493 0.088 Uiso 1 1 calc R U . . .
H15D H -0.2390 0.6436 0.1218 0.088 Uiso 1 1 calc R U . . .
H15A H -0.2932 0.7681 0.1497 0.088 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
N2 O19 1.23(4) . ?
N2 O11 1.237(10) . ?
N2 O13 1.242(11) . ?
N2 O17 1.26(3) . ?
N2 O12 1.266(14) . ?
N2 O14 1.27(3) . ?
N2 O18 1.30(3) . ?
N2 O15 1.30(3) . ?
N2 O16 1.37(4) . ?
O1 C11 1.356(4) . ?
O1 C14 1.437(4) . ?
O2 C12 1.363(4) . ?
O2 C15 1.435(4) . ?
N1 C5 1.341(4) . ?
N1 C1 1.350(4) . ?
C1 C2 1.365(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.406(4) . ?
C3 C6 1.441(4) . ?
C4 C5 1.366(4) . ?
C6 C7 1.335(4) . ?
C7 C8 1.449(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.419(4) . ?
C12 C13 1.373(4) . ?

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
O11 N2 O13 120.7(8) . . ?
O19 N2 O17 114(2) . . ?
O11 N2 O12 118.7(7) . . ?
O13 N2 O12 120.5(9) . . ?
O19 N2 O18 120(2) . . ?
O17 N2 O18 124(2) . . ?
O14 N2 O15 126.4(19) . . ?
O14 N2 O16 122(2) . . ?
O15 N2 O16 110(2) . . ?
C11 O1 C14 116.0(2) . . ?
C12 O2 C15 116.2(3) . . ?
C5 N1 C1 120.7(3) . . ?
N1 C1 C2 120.3(3) . . ?
C1 C2 C3 121.1(3) . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 C6 120.5(3) . . ?
C4 C3 C6 123.0(3) . . ?
C5 C4 C3 120.6(3) . . ?
N1 C5 C4 120.8(3) . . ?
C7 C6 C3 125.5(3) . . ?
C6 C7 C8 126.4(3) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 119.8(3) . . ?
C13 C8 C7 122.0(3) . . ?
C10 C9 C8 121.4(3) . . ?
C11 C10 C9 120.2(3) . . ?
O1 C11 C10 125.7(3) . . ?
O1 C11 C12 115.0(3) . . ?
C10 C11 C12 119.2(3) . . ?
O2 C12 C13 125.1(3) . . ?
O2 C12 C11 115.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C8 121.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O12 1.04(3) 1.71(4) 2.747(12) 174(3) .
N1 H1 O16 1.04(3) 1.80(5) 2.81(4) 162(3) .
N1 H1 O19 1.04(3) 1.75(5) 2.79(4) 172(3) .

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.059

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

data_tt
_database_code_depnum_ccdc_archive 'CCDC 2494549'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(2,4,6-trinitrobenzenolate)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 N2 O4 S2, 2(C6 H2 N3 O7)'
_chemical_formula_sum            'C46 H36 N8 O18 S2'
_chemical_formula_weight         1052.95

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'

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

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

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

_cell_length_a                   9.4657(5)
_cell_length_b                   10.2813(6)
_cell_length_c                   12.6518(6)
_cell_angle_alpha                108.940(2)
_cell_angle_beta                 95.789(2)
_cell_angle_gamma                98.472(2)
_cell_volume                     1137.26(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3243
_cell_measurement_theta_min      2.573
_cell_measurement_theta_max      25.121

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8453
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         25.181
_diffrn_reflns_theta_full        25.181
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4062
_reflns_number_gt                3138
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0303P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4062
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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
S1 S 0.70295(7) 0.51444(7) 0.73841(5) 0.02010(17) Uani 1 1 d . . . . .
O2 O 0.55910(18) 0.08216(18) 0.12916(14) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.82558(18) 0.14919(18) 0.10773(14) 0.0223(4) Uani 1 1 d . . . . .
N1 N 0.4650(2) 0.3486(2) 0.70372(17) 0.0170(5) Uani 1 1 d . . . . .
H1 H 0.374(4) 0.297(3) 0.668(3) 0.050(10) Uiso 1 1 d . . . . .
C1 C 0.6620(3) 0.4501(3) 0.8455(2) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.7430(3) 0.4777(3) 0.9509(2) 0.0225(6) Uani 1 1 d . . . . .
H2A H 0.8343 0.5396 0.9741 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6863(3) 0.4125(3) 1.0200(2) 0.0225(6) Uani 1 1 d . . . . .
H3A H 0.7385 0.4306 1.0931 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5531(3) 0.3196(3) 0.9853(2) 0.0236(6) Uani 1 1 d . . . . .
H4A H 0.5176 0.2747 1.0348 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4726(3) 0.2918(3) 0.8813(2) 0.0205(6) Uani 1 1 d . . . . .
H5A H 0.3824 0.2282 0.8578 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5279(3) 0.3602(3) 0.8115(2) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.5426(3) 0.4212(3) 0.6548(2) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.4986(3) 0.4176(3) 0.5379(2) 0.0153(5) Uani 1 1 d . . . . .
H8A H 0.4622 0.3182 0.4872 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6120(3) 0.4890(3) 0.4839(2) 0.0166(5) Uani 1 1 d . . . . .
H9A H 0.6938 0.5494 0.5443 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6722(3) 0.3981(2) 0.3865(2) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.8152(3) 0.4302(3) 0.3761(2) 0.0162(5) Uani 1 1 d . . . . .
H11A H 0.8771 0.5085 0.4324 0.019 Uiso 1 1 calc R U . . .
C12 C 0.8709(3) 0.3495(3) 0.2840(2) 0.0184(6) Uani 1 1 d . . . . .
H12A H 0.9697 0.3739 0.2777 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7834(3) 0.2348(3) 0.2022(2) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.6374(3) 0.1985(3) 0.2127(2) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.5831(3) 0.2806(3) 0.3037(2) 0.0160(5) Uani 1 1 d . . . . .
H15A H 0.4842 0.2570 0.3101 0.019 Uiso 1 1 calc R U . . .
C16 C 0.9615(3) 0.1978(3) 0.0800(2) 0.0279(7) Uani 1 1 d . . . . .
H16A H 0.9717 0.1366 0.0047 0.042 Uiso 1 1 calc R U . . .
H16B H 1.0401 0.1962 0.1361 0.042 Uiso 1 1 calc R U . . .
H16C H 0.9658 0.2937 0.0804 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4084(3) 0.0466(3) 0.1358(2) 0.0227(6) Uani 1 1 d . . . . .
H17A H 0.3620 -0.0349 0.0694 0.034 Uiso 1 1 calc R U . . .
H17B H 0.3617 0.1261 0.1378 0.034 Uiso 1 1 calc R U . . .
H17C H 0.3989 0.0243 0.2047 0.034 Uiso 1 1 calc R U . . .
O1P O 0.23527(17) 0.22532(18) 0.55123(14) 0.0199(4) Uani 1 1 d . . . . .
O2P O 0.20682(19) 0.19521(19) 0.32441(15) 0.0248(4) Uani 1 1 d . . . . .
O3P O 0.0853(2) -0.01778(19) 0.24546(15) 0.0269(5) Uani 1 1 d . . . . .
O4P O -0.41085(18) -0.02612(18) 0.34104(15) 0.0223(4) Uani 1 1 d . . . . .
O5P O -0.43823(18) 0.12832(18) 0.49880(15) 0.0226(4) Uani 1 1 d . . . . .
O6P O -0.0259(2) 0.3637(2) 0.78608(15) 0.0292(5) Uani 1 1 d . . . . .
O7P O 0.17524(19) 0.2905(2) 0.76472(15) 0.0292(5) Uani 1 1 d . . . . .
N1P N 0.1131(2) 0.0972(2) 0.32240(17) 0.0181(5) Uani 1 1 d . . . . .
N2P N -0.3623(2) 0.0668(2) 0.43271(18) 0.0184(5) Uani 1 1 d . . . . .
N3P N 0.0529(2) 0.2980(2) 0.72671(18) 0.0214(5) Uani 1 1 d . . . . .
C1P C 0.0997(3) 0.1949(2) 0.5281(2) 0.0163(5) Uani 1 1 d . . . . .
C2P C 0.0259(3) 0.1216(2) 0.4133(2) 0.0152(5) Uani 1 1 d . . . . .
C3P C -0.1197(3) 0.0746(2) 0.3826(2) 0.0153(5) Uani 1 1 d . . . . .
H3PA H -0.1604 0.0195 0.3065 0.018 Uiso 1 1 calc R U . . .
C4P C -0.2066(3) 0.1093(2) 0.4652(2) 0.0159(5) Uani 1 1 d . . . . .
C5P C -0.1492(3) 0.1860(2) 0.5761(2) 0.0172(5) Uani 1 1 d . . . . .
H5PA H -0.2108 0.2122 0.6310 0.021 Uiso 1 1 calc R U . . .
C6P C -0.0010(3) 0.2246(2) 0.6067(2) 0.0166(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.712(2) . ?
S1 C1 1.743(2) . ?
O2 C14 1.363(3) . ?
O2 C17 1.437(3) . ?
O1 C13 1.371(3) . ?
O1 C16 1.429(3) . ?
N1 C7 1.308(3) . ?
N1 C6 1.392(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.392(3) . ?
C7 C8 1.482(3) . ?
C8 C9 1.549(3) . ?
C8 C9 1.582(3) 2_666 ?
C9 C10 1.506(3) . ?
C9 C8 1.582(3) 2_666 ?
C10 C11 1.376(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.385(3) . ?
O1P C1P 1.256(3) . ?
O2P N1P 1.233(2) . ?
O3P N1P 1.234(3) . ?
O4P N2P 1.230(3) . ?
O5P N2P 1.236(3) . ?
O6P N3P 1.228(3) . ?
O7P N3P 1.232(3) . ?
N1P C2P 1.460(3) . ?
N2P C4P 1.450(3) . ?
N3P C6P 1.456(3) . ?
C1P C6P 1.439(3) . ?
C1P C2P 1.447(3) . ?
C2P C3P 1.363(3) . ?
C3P C4P 1.384(3) . ?
C4P C5P 1.374(3) . ?
C5P C6P 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C1 91.02(12) . . ?
C14 O2 C17 116.58(19) . . ?
C13 O1 C16 117.1(2) . . ?
C7 N1 C6 114.9(2) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 S1 128.9(2) . . ?
C6 C1 S1 109.61(18) . . ?
C3 C2 C1 117.4(2) . . ?
C2 C3 C4 121.4(2) . . ?
C5 C4 C3 121.5(2) . . ?
C4 C5 C6 117.5(2) . . ?
C1 C6 N1 112.0(2) . . ?
C1 C6 C5 120.7(2) . . ?
N1 C6 C5 127.3(2) . . ?
N1 C7 C8 123.3(2) . . ?
N1 C7 S1 112.52(18) . . ?
C8 C7 S1 124.08(18) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C9 119.4(2) . 2_666 ?
C9 C8 C9 90.76(18) . 2_666 ?
C10 C9 C8 118.5(2) . . ?
C10 C9 C8 120.0(2) . 2_666 ?
C8 C9 C8 89.25(18) . 2_666 ?
C11 C10 C15 118.8(2) . . ?
C11 C10 C9 120.5(2) . . ?
C15 C10 C9 120.7(2) . . ?
C10 C11 C12 121.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
O1 C13 C12 125.4(2) . . ?
O1 C13 C14 115.1(2) . . ?
C12 C13 C14 119.5(2) . . ?
O2 C14 C15 124.7(2) . . ?
O2 C14 C13 115.7(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C10 120.9(2) . . ?
O2P N1P O3P 123.5(2) . . ?
O2P N1P C2P 117.8(2) . . ?
O3P N1P C2P 118.64(19) . . ?
O4P N2P O5P 124.0(2) . . ?
O4P N2P C4P 118.5(2) . . ?
O5P N2P C4P 117.5(2) . . ?
O6P N3P O7P 122.7(2) . . ?
O6P N3P C6P 118.8(2) . . ?
O7P N3P C6P 118.6(2) . . ?
O1P C1P C6P 126.7(2) . . ?
O1P C1P C2P 121.7(2) . . ?
C6P C1P C2P 111.6(2) . . ?
C3P C2P C1P 125.2(2) . . ?
C3P C2P N1P 116.9(2) . . ?
C1P C2P N1P 117.9(2) . . ?
C2P C3P C4P 118.2(2) . . ?
C5P C4P C3P 121.6(2) . . ?
C5P C4P N2P 119.5(2) . . ?
C3P C4P N2P 118.9(2) . . ?
C4P C5P C6P 119.2(2) . . ?
C5P C6P C1P 123.9(2) . . ?
C5P C6P N3P 116.4(2) . . ?
C1P C6P N3P 119.7(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1P 0.92(3) 1.76(3) 2.610(3) 152(3) .

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_ii
_database_code_depnum_ccdc_archive 'CCDC 2494537'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridinium picrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O2, C6 H2 N3 O7'
_chemical_formula_sum            'C21 H18 N4 O9'
_chemical_formula_weight         470.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2823(5)
_cell_length_b                   12.1220(7)
_cell_length_c                   20.5398(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.496(2)
_cell_angle_gamma                90
_cell_volume                     2033.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1652
_cell_measurement_theta_min      2.530
_cell_measurement_theta_max      25.824

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14645
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4671
_reflns_number_gt                2676
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+1.1007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     433
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_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
O1 O 0.19397(19) 0.62135(13) 0.71858(8) 0.0314(4) Uani 1 1 d D . . . .
O2 O 0.4192(14) 0.7439(10) 0.6900(5) 0.0311(15) Uani 0.693(9) 1 d D U P A 1
N1 N 0.558(2) 0.5827(12) 0.2448(7) 0.032(3) Uani 0.693(9) 1 d D U P A 1
H1 H 0.574(5) 0.577(4) 0.200(2) 0.057(17) Uiso 0.693(9) 1 d D . P A 1
C1 C 0.6447(16) 0.6606(11) 0.2834(4) 0.0324(18) Uani 0.693(9) 1 d D U P A 1
H1A H 0.7296 0.7001 0.2677 0.039 Uiso 0.693(9) 1 calc R U P A 1
C2 C 0.6090(8) 0.6820(6) 0.3450(4) 0.0298(13) Uani 0.693(9) 1 d D U P A 1
H2A H 0.6669 0.7383 0.3714 0.036 Uiso 0.693(9) 1 calc R U P A 1
C3 C 0.4872(7) 0.6213(5) 0.3695(3) 0.0228(11) Uani 0.693(9) 1 d D U P A 1
C4 C 0.4071(8) 0.5401(5) 0.3280(3) 0.0264(14) Uani 0.693(9) 1 d D U P A 1
H4A H 0.3245 0.4971 0.3429 0.032 Uiso 0.693(9) 1 calc R U P A 1
C5 C 0.4441(15) 0.5205(12) 0.2662(5) 0.033(2) Uani 0.693(9) 1 d D U P A 1
H5A H 0.3897 0.4638 0.2391 0.040 Uiso 0.693(9) 1 calc R U P A 1
C6 C 0.4548(5) 0.6435(3) 0.4353(2) 0.0252(11) Uani 0.693(9) 1 d . U P A 1
H6A H 0.5109 0.7032 0.4590 0.030 Uiso 0.693(9) 1 calc R U P A 1
C7 C 0.3505(5) 0.5847(3) 0.4648(2) 0.0246(11) Uani 0.693(9) 1 d . U P A 1
H7A H 0.2961 0.5261 0.4394 0.029 Uiso 0.693(9) 1 calc R U P A 1
C8 C 0.3092(5) 0.5985(4) 0.53073(16) 0.0216(11) Uani 0.693(9) 1 d G U P A 1
C9 C 0.1844(6) 0.5327(3) 0.54703(19) 0.0281(11) Uani 0.693(9) 1 d G U P A 1
H9A H 0.1295 0.4820 0.5157 0.034 Uiso 0.693(9) 1 calc R U P A 1
C10 C 0.1399(7) 0.5410(5) 0.6092(2) 0.0252(10) Uani 0.693(9) 1 d G U P A 1
H10A H 0.0546 0.4960 0.6203 0.030 Uiso 0.693(9) 1 calc R U P A 1
C11 C 0.2202(9) 0.6151(6) 0.6551(2) 0.024(2) Uani 0.693(9) 1 d DG U P A 1
C12 C 0.3450(8) 0.6810(6) 0.6388(2) 0.0231(7) Uani 0.693(9) 1 d DG U P A 1
C13 C 0.3895(5) 0.6727(4) 0.5766(2) 0.0223(11) Uani 0.693(9) 1 d G U P A 1
H13A H 0.4748 0.7177 0.5655 0.027 Uiso 0.693(9) 1 calc R U P A 1
C15 C 0.5602(13) 0.8061(10) 0.6794(5) 0.039(2) Uani 0.693(9) 1 d D U P A 1
H15A H 0.6084 0.8428 0.7205 0.058 Uiso 0.693(9) 1 calc R U P A 1
H15B H 0.5273 0.8617 0.6451 0.058 Uiso 0.693(9) 1 calc R U P A 1
H15C H 0.6410 0.7563 0.6653 0.058 Uiso 0.693(9) 1 calc R U P A 1
O2' O 0.422(3) 0.759(2) 0.6989(10) 0.027(3) Uani 0.307(9) 1 d D U P A 2
N1' N 0.573(5) 0.592(3) 0.242(2) 0.037(6) Uani 0.307(9) 1 d D U P A 2
H1' H 0.628(16) 0.588(10) 0.207(5) 0.12(7) Uiso 0.307(9) 1 d D . P A 2
C1' C 0.614(4) 0.668(3) 0.2900(11) 0.042(7) Uani 0.307(9) 1 d D U P A 2
H1'A H 0.6856 0.7270 0.2828 0.050 Uiso 0.307(9) 1 calc R U P A 2
C2' C 0.5564(19) 0.6633(13) 0.3483(8) 0.029(4) Uani 0.307(9) 1 d D U P A 2
H2'A H 0.5940 0.7146 0.3825 0.035 Uiso 0.307(9) 1 calc R U P A 2
C3' C 0.4442(16) 0.5846(11) 0.3578(6) 0.020(3) Uani 0.307(9) 1 d D U P A 2
C4' C 0.394(2) 0.5105(13) 0.3076(8) 0.031(3) Uani 0.307(9) 1 d D U P A 2
H4'A H 0.3177 0.4542 0.3129 0.037 Uiso 0.307(9) 1 calc R U P A 2
C5' C 0.456(4) 0.519(3) 0.2504(11) 0.035(5) Uani 0.307(9) 1 d D U P A 2
H5'A H 0.4154 0.4709 0.2149 0.042 Uiso 0.307(9) 1 calc R U P A 2
C6' C 0.3760(9) 0.5749(7) 0.4192(4) 0.025(3) Uani 0.307(9) 1 d . U P A 2
H6'A H 0.2990 0.5176 0.4217 0.029 Uiso 0.307(9) 1 calc R U P A 2
C7' C 0.4129(11) 0.6394(8) 0.4713(5) 0.024(2) Uani 0.307(9) 1 d . U P A 2
H7'A H 0.4886 0.6971 0.4680 0.028 Uiso 0.307(9) 1 calc R U P A 2
C8' C 0.3482(12) 0.6314(8) 0.5351(4) 0.021(2) Uani 0.307(9) 1 d G U P A 2
C9' C 0.2254(12) 0.5571(8) 0.5433(4) 0.020(2) Uani 0.307(9) 1 d G U P A 2
H9'A H 0.1783 0.5114 0.5076 0.024 Uiso 0.307(9) 1 calc R U P A 2
C10' C 0.1715(16) 0.5496(11) 0.6038(6) 0.036(3) Uani 0.307(9) 1 d G U P A 2
H10B H 0.0876 0.4987 0.6094 0.043 Uiso 0.307(9) 1 calc R U P A 2
C11' C 0.240(2) 0.6164(15) 0.6560(5) 0.027(4) Uani 0.307(9) 1 d DG U P A 2
C12' C 0.363(2) 0.6908(13) 0.6478(5) 0.0231(7) Uani 0.307(9) 1 d DG . P A 2
C13' C 0.4172(13) 0.6982(8) 0.5874(6) 0.016(2) Uani 0.307(9) 1 d G U P A 2
H13B H 0.5011 0.7491 0.5818 0.019 Uiso 0.307(9) 1 calc R U P A 2
C15' C 0.573(3) 0.8162(19) 0.6957(11) 0.031(4) Uani 0.307(9) 1 d D U P A 2
H15D H 0.6175 0.8454 0.7394 0.047 Uiso 0.307(9) 1 calc R U P A 2
H15E H 0.5513 0.8773 0.6642 0.047 Uiso 0.307(9) 1 calc R U P A 2
H15F H 0.6516 0.7653 0.6813 0.047 Uiso 0.307(9) 1 calc R U P A 2
C14 C 0.0567(3) 0.5601(2) 0.73372(15) 0.0467(7) Uani 1 1 d . . . . .
H14A H 0.0439 0.5742 0.7796 0.070 Uiso 1 1 calc R U . . .
H14B H 0.0751 0.4812 0.7278 0.070 Uiso 1 1 calc R U . . .
H14C H -0.0428 0.5832 0.7041 0.070 Uiso 1 1 calc R U . . .
O1P O 0.6237(2) 0.54512(14) 0.12134(8) 0.0344(4) Uani 1 1 d . . . . .
O2P O 0.4238(2) 0.71291(18) 0.13780(9) 0.0502(5) Uani 1 1 d . . . . .
O3P O 0.31456(19) 0.80638(14) 0.05357(9) 0.0353(4) Uani 1 1 d . . . . .
O4P O 0.5255(2) 0.80601(15) -0.14499(9) 0.0430(5) Uani 1 1 d . . . . .
O5P O 0.7029(2) 0.68350(14) -0.16415(8) 0.0349(4) Uani 1 1 d . . . . .
O6P O 0.8706(2) 0.39939(13) -0.00559(9) 0.0345(4) Uani 1 1 d . . . . .
O7P O 0.9043(2) 0.45251(16) 0.09627(9) 0.0430(5) Uani 1 1 d . . . . .
N1P N 0.4111(2) 0.73535(17) 0.07932(10) 0.0309(5) Uani 1 1 d . . . . .
N2P N 0.6139(2) 0.72552(16) -0.12818(10) 0.0310(5) Uani 1 1 d . . . . .
N3P N 0.8383(2) 0.46150(16) 0.03849(10) 0.0284(4) Uani 1 1 d . . . . .
C1P C 0.6225(3) 0.58981(18) 0.06655(11) 0.0255(5) Uani 1 1 d . . . . .
C2P C 0.5179(2) 0.68085(18) 0.03955(11) 0.0246(5) Uani 1 1 d . . . . .
C3P C 0.5140(3) 0.72308(19) -0.02275(11) 0.0264(5) Uani 1 1 d . . . . .
H3PA H 0.4427 0.7826 -0.0377 0.032 Uiso 1 1 calc R U . . .
C4P C 0.6138(3) 0.67895(19) -0.06357(11) 0.0252(5) Uani 1 1 d . . . . .
C5P C 0.7189(3) 0.59184(18) -0.04287(11) 0.0249(5) Uani 1 1 d . . . . .
H5PA H 0.7866 0.5613 -0.0714 0.030 Uiso 1 1 calc R U . . .
C6P C 0.7227(3) 0.55106(18) 0.01942(11) 0.0240(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.359(3) . ?
O1 C11' 1.402(8) . ?
O1 C14 1.434(3) . ?
O2 C12 1.361(6) . ?
O2 C15 1.437(7) . ?
N1 C5 1.339(8) . ?
N1 C1 1.358(8) . ?
C1 C2 1.372(8) . ?
C2 C3 1.406(6) . ?
C3 C4 1.397(6) . ?
C3 C6 1.446(8) . ?
C4 C5 1.375(8) . ?
C6 C7 1.340(7) . ?
C7 C8 1.460(5) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
O2' C12' 1.358(13) . ?
O2' C15' 1.439(14) . ?
N1' C1' 1.345(15) . ?
N1' C5' 1.347(15) . ?
C1' C2' 1.363(14) . ?
C2' C3' 1.368(11) . ?
C3' C4' 1.378(10) . ?
C3' C6' 1.471(15) . ?
C4' C5' 1.360(14) . ?
C6' C7' 1.318(16) . ?
C7' C8' 1.499(13) . ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
O1P C1P 1.247(3) . ?
O2P N1P 1.219(3) . ?
O3P N1P 1.233(2) . ?
O4P N2P 1.235(2) . ?
O5P N2P 1.236(2) . ?
O6P N3P 1.240(2) . ?
O7P N3P 1.227(2) . ?
N1P C2P 1.458(3) . ?
N2P C4P 1.442(3) . ?
N3P C6P 1.458(3) . ?
C1P C6P 1.453(3) . ?
C1P C2P 1.455(3) . ?
C2P C3P 1.374(3) . ?
C3P C4P 1.379(3) . ?
C4P C5P 1.390(3) . ?
C5P C6P 1.367(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C14 115.9(3) . . ?
C11' O1 C14 121.6(6) . . ?
C12 O2 C15 116.8(7) . . ?
C5 N1 C1 122.2(12) . . ?
N1 C1 C2 119.8(11) . . ?
C1 C2 C3 120.5(8) . . ?
C4 C3 C2 116.6(6) . . ?
C4 C3 C6 124.0(6) . . ?
C2 C3 C6 119.4(6) . . ?
C5 C4 C3 122.0(7) . . ?
N1 C5 C4 118.8(10) . . ?
C7 C6 C3 123.9(4) . . ?
C6 C7 C8 128.8(4) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 117.1(3) . . ?
C13 C8 C7 122.9(3) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
O1 C11 C10 123.5(4) . . ?
O1 C11 C12 116.3(4) . . ?
C10 C11 C12 120.0 . . ?
O2 C12 C13 126.6(5) . . ?
O2 C12 C11 113.2(5) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12' O2' C15' 117.6(15) . . ?
C1' N1' C5' 118(3) . . ?
N1' C1' C2' 121(3) . . ?
C1' C2' C3' 120.2(17) . . ?
C2' C3' C4' 118.4(14) . . ?
C2' C3' C6' 122.9(12) . . ?
C4' C3' C6' 118.6(14) . . ?
C5' C4' C3' 119(2) . . ?
N1' C5' C4' 122(3) . . ?
C7' C6' C3' 125.3(10) . . ?
C6' C7' C8' 127.1(10) . . ?
C9' C8' C13' 120.0 . . ?
C9' C8' C7' 121.5(7) . . ?
C13' C8' C7' 118.5(7) . . ?
C8' C9' C10' 120.0 . . ?
C11' C10' C9' 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' O1 126.3(9) . . ?
C12' C11' O1 113.6(9) . . ?
O2' C12' C11' 118.4(12) . . ?
O2' C12' C13' 121.5(12) . . ?
C11' C12' C13' 120.0 . . ?
C12' C13' C8' 120.0 . . ?
O2P N1P O3P 121.5(2) . . ?
O2P N1P C2P 119.3(2) . . ?
O3P N1P C2P 119.1(2) . . ?
O4P N2P O5P 122.9(2) . . ?
O4P N2P C4P 118.4(2) . . ?
O5P N2P C4P 118.67(19) . . ?
O7P N3P O6P 122.47(19) . . ?
O7P N3P C6P 119.62(19) . . ?
O6P N3P C6P 117.85(19) . . ?
O1P C1P C6P 122.7(2) . . ?
O1P C1P C2P 126.1(2) . . ?
C6P C1P C2P 111.2(2) . . ?
C3P C2P C1P 124.0(2) . . ?
C3P C2P N1P 115.5(2) . . ?
C1P C2P N1P 120.6(2) . . ?
C2P C3P C4P 119.8(2) . . ?
C3P C4P C5P 121.1(2) . . ?
C3P C4P N2P 119.9(2) . . ?
C5P C4P N2P 118.9(2) . . ?
C6P C5P C4P 118.5(2) . . ?
C5P C6P C1P 125.4(2) . . ?
C5P C6P N3P 115.7(2) . . ?
C1P C6P N3P 118.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1P 0.95(4) 1.77(4) 2.718(12) 170(5) .
N1' H1' O1P 0.93(5) 1.82(5) 2.65(3) 148(8) .

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_ir
_database_code_depnum_ccdc_archive 'CCDC 2494556'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate / 2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(4-methylbenzenesulfonate)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'1.49(C17 H16 N O2 S), 0.255(C34 H32 N2 O4 S2), 2(C7 H7 O3 S)'
_chemical_formula_sum            'C24 H23 N O5 S2'
_chemical_formula_weight         469.55

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'

_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                   7.1640(7)
_cell_length_b                   26.078(3)
_cell_length_c                   23.533(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.064(3)
_cell_angle_gamma                90
_cell_volume                     4353.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3635
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      25.977

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51484
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8887
_reflns_number_gt                4686
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0539P)²+3.3905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8887
_refine_ls_number_parameters     768
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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
S1 S 0.14523(15) 0.46365(4) 0.60761(4) 0.0306(3) Uani 1 1 d . . . . .
O1 O 0.4285(4) 0.68390(11) 0.35500(11) 0.0343(7) Uani 1 1 d . . . . .
O2 O 0.3878(4) 0.70825(11) 0.45912(12) 0.0396(8) Uani 1 1 d . . . . .
N1 N 0.1829(5) 0.39547(14) 0.53373(15) 0.0279(8) Uani 1 1 d . . . . .
H1 H 0.192(6) 0.3801(16) 0.5020(19) 0.043(14) Uiso 1 1 d . . . . .
C1 C 0.1102(5) 0.40074(16) 0.62600(17) 0.0287(10) Uani 1 1 d . . . . .
C2 C 0.0606(6) 0.38048(19) 0.67682(19) 0.0390(11) Uani 1 1 d . . . . .
H2A H 0.0420 0.4021 0.7080 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0394(6) 0.32805(19) 0.6801(2) 0.0413(12) Uani 1 1 d . . . . .
H3A H 0.0037 0.3136 0.7140 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0692(6) 0.29555(19) 0.6349(2) 0.0426(12) Uani 1 1 d . . . . .
H4A H 0.0555 0.2595 0.6388 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1184(6) 0.31527(17) 0.5845(2) 0.0372(11) Uani 1 1 d . . . . .
H5A H 0.1396 0.2934 0.5538 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1357(5) 0.36813(16) 0.58044(17) 0.0273(10) Uani 1 1 d . . . . .
C7 C 0.1942(5) 0.44555(16) 0.54098(16) 0.0271(10) Uani 1 1 d . . . . .
C8 C 0.2450(5) 0.47995(16) 0.49815(17) 0.0273(10) Uani 1 1 d . . . . .
H8A H 0.2648 0.4663 0.4621 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2658(5) 0.53044(16) 0.50678(17) 0.0276(10) Uani 1 1 d . . . . .
H9A H 0.2461 0.5429 0.5434 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3152(5) 0.56807(16) 0.46605(16) 0.0263(10) Uani 1 1 d . . . . .
C11 C 0.3458(5) 0.55542(17) 0.41091(17) 0.0304(10) Uani 1 1 d . . . . .
H11A H 0.3406 0.5205 0.3992 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3840(5) 0.59321(16) 0.37265(17) 0.0281(10) Uani 1 1 d . . . . .
H12A H 0.4026 0.5841 0.3348 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3950(6) 0.64403(16) 0.38936(17) 0.0293(10) Uani 1 1 d . . . . .
C14 C 0.3699(6) 0.65705(16) 0.44602(17) 0.0281(10) Uani 1 1 d . . . . .
C15 C 0.3290(5) 0.61951(16) 0.48320(17) 0.0290(10) Uani 1 1 d . . . . .
H15A H 0.3097 0.6285 0.5211 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4526(6) 0.67139(18) 0.29671(17) 0.0387(11) Uani 1 1 d . . . . .
H16A H 0.4810 0.7027 0.2765 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3362 0.6560 0.2771 0.058 Uiso 1 1 calc R U . . .
H16C H 0.5567 0.6470 0.2970 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3707(8) 0.72184(18) 0.51713(19) 0.0497(14) Uani 1 1 d . . . . .
H17A H 0.3913 0.7588 0.5224 0.075 Uiso 1 1 calc R U . . .
H17B H 0.4648 0.7030 0.5434 0.075 Uiso 1 1 calc R U . . .
H17C H 0.2441 0.7130 0.5253 0.075 Uiso 1 1 calc R U . . .
S2 S 0.2941(4) 0.6018(2) 0.97506(9) 0.0544(11) Uani 0.731(8) 1 d D . P A 1
O3 O 0.2592(15) 0.3142(3) 1.1586(4) 0.040(2) Uani 0.731(8) 1 d D . P A 1
O4 O 0.194(2) 0.3092(4) 1.0486(4) 0.057(3) Uani 0.731(8) 1 d D . P A 1
N2 N 0.1920(11) 0.5469(3) 0.8879(3) 0.0373(18) Uani 0.731(8) 1 d D . P A 1
H2 H 0.1583 0.5198 0.8667 0.045 Uiso 0.731(8) 1 calc R U P A 1
C1' C 0.2850(12) 0.6289(2) 0.90686(19) 0.0336(18) Uani 0.731(8) 1 d DG . P A 1
C2' C 0.3183(11) 0.6793(2) 0.8919(3) 0.053(3) Uani 0.731(8) 1 d G U P A 1
H2'A H 0.3599 0.7037 0.9209 0.064 Uiso 0.731(8) 1 calc R U P A 1
C3' C 0.2905(13) 0.69395(19) 0.8345(4) 0.055(3) Uani 0.731(8) 1 d G . P A 1
H3'A H 0.3132 0.7284 0.8243 0.066 Uiso 0.731(8) 1 calc R U P A 1
C4' C 0.2295(14) 0.6582(3) 0.7922(2) 0.049(3) Uani 0.731(8) 1 d G . P A 1
H4'A H 0.2105 0.6682 0.7530 0.058 Uiso 0.731(8) 1 calc R U P A 1
C5' C 0.1963(15) 0.6078(3) 0.8071(2) 0.035(2) Uani 0.731(8) 1 d G . P A 1
H5'A H 0.1546 0.5834 0.7782 0.042 Uiso 0.731(8) 1 calc R U P A 1
C6' C 0.2240(15) 0.59314(17) 0.8645(2) 0.0289(17) Uani 0.731(8) 1 d DG . P A 1
C7' C 0.2143(13) 0.5451(3) 0.9439(4) 0.048(2) Uani 0.731(8) 1 d D . P A 1
C8' C 0.234(2) 0.5026(5) 0.9796(6) 0.028(4) Uani 0.292(3) 1 d D U P A 1
H8'A H 0.2247 0.4706 0.9601 0.034 Uiso 0.292(3) 1 calc R U P A 1
C9' C 0.264(2) 0.4989(5) 1.0375(5) 0.025(4) Uani 0.292(3) 1 d D U P A 1
H9'A H 0.3128 0.5276 1.0597 0.031 Uiso 0.292(3) 1 calc R U P A 1
C8A C 0.1092(17) 0.4983(4) 0.9698(4) 0.033(3) Uani 0.438(5) 1 d D U P A 3
H8AA H 0.127(13) 0.4648(15) 0.955(4) 0.040 Uiso 0.438(5) 1 d D U P A 3
C9A C 0.1211(16) 0.4956(4) 1.0364(4) 0.035(3) Uani 0.438(5) 1 d D U P A 3
H9AA H 0.162(14) 0.5304(13) 1.038(4) 0.042 Uiso 0.438(5) 1 d D U P A 3
C10' C 0.2217(11) 0.4504(2) 1.0668(3) 0.042(2) Uani 0.731(8) 1 d DG . P A 1
C11' C 0.2651(10) 0.4523(2) 1.1262(3) 0.039(2) Uani 0.731(8) 1 d G . P A 1
H11B H 0.2858 0.4844 1.1451 0.047 Uiso 0.731(8) 1 calc R U P A 1
C12' C 0.2782(14) 0.4071(3) 1.1580(2) 0.036(2) Uani 0.731(8) 1 d G . P A 1
H12C H 0.3079 0.4084 1.1986 0.043 Uiso 0.731(8) 1 calc R U P A 1
C13' C 0.2480(18) 0.3602(2) 1.1304(3) 0.031(3) Uani 0.731(8) 1 d DG . P A 1
C14' C 0.2046(18) 0.3583(2) 1.0710(3) 0.045(4) Uani 0.731(8) 1 d DG . P A 1
C15' C 0.1914(14) 0.4034(3) 1.0392(2) 0.036(2) Uani 0.731(8) 1 d G . P A 1
H15B H 0.1618 0.4021 0.9986 0.044 Uiso 0.731(8) 1 calc R U P A 1
C16' C 0.284(2) 0.3150(5) 1.2202(4) 0.042(3) Uani 0.731(8) 1 d D . P A 1
H16D H 0.2937 0.2798 1.2348 0.062 Uiso 0.731(8) 1 calc R U P A 1
H16E H 0.1760 0.3320 1.2333 0.062 Uiso 0.731(8) 1 calc R U P A 1
H16F H 0.3998 0.3337 1.2344 0.062 Uiso 0.731(8) 1 calc R U P A 1
C17' C 0.173(2) 0.3048(7) 0.9873(5) 0.060(4) Uani 0.731(8) 1 d D . P A 1
H17D H 0.1764 0.2686 0.9766 0.089 Uiso 0.731(8) 1 calc R U P A 1
H17E H 0.2754 0.3232 0.9727 0.089 Uiso 0.731(8) 1 calc R U P A 1
H17F H 0.0515 0.3197 0.9707 0.089 Uiso 0.731(8) 1 calc R U P A 1
S2' S 0.3159(9) 0.6330(4) 0.9759(3) 0.0453(19) Uani 0.269(8) 1 d D U P A 2
O3' O 0.205(4) 0.3239(9) 1.1573(11) 0.042(7) Uani 0.269(8) 1 d D U P A 2
O4' O 0.134(5) 0.3083(10) 1.0448(13) 0.048(8) Uani 0.269(8) 1 d D U P A 2
N2' N 0.231(4) 0.5576(7) 0.9094(8) 0.047(7) Uani 0.269(8) 1 d D U P A 2
H2' H 0.2024 0.5267 0.8956 0.056 Uiso 0.269(8) 1 calc R U P A 2
C1" C 0.283(4) 0.6473(8) 0.9042(5) 0.0336(18) Uani 0.269(8) 1 d DG U P A 2
C2" C 0.289(3) 0.6919(6) 0.8721(7) 0.035(6) Uani 0.269(8) 1 d G U P A 2
H2"A H 0.3197 0.7236 0.8909 0.042 Uiso 0.269(8) 1 calc R U P A 2
C3" C 0.250(3) 0.6899(7) 0.8126(7) 0.054(8) Uani 0.269(8) 1 d G U P A 2
H3"A H 0.2543 0.7204 0.7907 0.065 Uiso 0.269(8) 1 calc R U P A 2
C4" C 0.205(4) 0.6434(10) 0.7852(6) 0.033(6) Uani 0.269(8) 1 d G U P A 2
H4"A H 0.1784 0.6421 0.7445 0.039 Uiso 0.269(8) 1 calc R U P A 2
C5" C 0.199(5) 0.5989(7) 0.8173(10) 0.042(8) Uani 0.269(8) 1 d G U P A 2
H5"A H 0.1680 0.5671 0.7986 0.050 Uiso 0.269(8) 1 calc R U P A 2
C6" C 0.238(5) 0.6008(6) 0.8768(10) 0.0289(17) Uani 0.269(8) 1 d DG U P A 2
C7" C 0.271(4) 0.5685(8) 0.9630(9) 0.048(7) Uani 0.269(8) 1 d D U P A 2
C8" C 0.271(4) 0.5362(8) 1.0129(10) 0.056(8) Uani 0.202(6) 1 d D U P A 2
H8"A H 0.2944 0.5506 1.0503 0.067 Uiso 0.202(6) 1 calc R U P A 2
C9" C 0.236(4) 0.4862(8) 1.0063(11) 0.041(7) Uani 0.202(6) 1 d D U P A 2
H9"A H 0.1957 0.4766 0.9676 0.049 Uiso 0.202(6) 1 calc R U P A 2
C8B C 0.396(12) 0.531(3) 1.010(3) 0.05(2) Uani 0.067(2) 1 d D U P A 3
H8BA H 0.34(3) 0.525(9) 1.044(7) 0.058 Uiso 0.067(2) 1 d D U P A 3
C9B C 0.386(8) 0.474(2) 0.997(2) 0.021(13) Uani 0.067(2) 1 d D U P A 3
H9BA H 0.33(5) 0.460(10) 0.961(6) 0.025 Uiso 0.067(2) 1 d D U P A 3
C10" C 0.248(4) 0.4436(6) 1.0457(7) 0.061(8) Uani 0.269(8) 1 d DG U P A 2
C11" C 0.289(3) 0.4533(6) 1.1042(8) 0.036(6) Uani 0.269(8) 1 d G U P A 2
H11C H 0.3176 0.4872 1.1174 0.043 Uiso 0.269(8) 1 calc R U P A 2
C12" C 0.288(4) 0.4134(9) 1.1433(6) 0.032(6) Uani 0.269(8) 1 d G U P A 2
H12D H 0.3157 0.4201 1.1833 0.039 Uiso 0.269(8) 1 calc R U P A 2
C13" C 0.246(6) 0.3638(8) 1.1239(9) 0.055(13) Uani 0.269(8) 1 d DG U P A 2
C14" C 0.205(5) 0.3541(6) 1.0654(10) 0.025(8) Uani 0.269(8) 1 d DG U P A 2
C15" C 0.206(4) 0.3940(8) 1.0263(7) 0.035(7) Uani 0.269(8) 1 d G U P A 2
H15C H 0.1784 0.3874 0.9863 0.042 Uiso 0.269(8) 1 calc R U P A 2
C16" C 0.248(6) 0.3287(15) 1.2181(10) 0.040(10) Uani 0.269(8) 1 d D U P A 2
H16G H 0.1800 0.3024 1.2366 0.060 Uiso 0.269(8) 1 calc R U P A 2
H16H H 0.2101 0.3627 1.2298 0.060 Uiso 0.269(8) 1 calc R U P A 2
H16I H 0.3841 0.3243 1.2295 0.060 Uiso 0.269(8) 1 calc R U P A 2
C17" C 0.105(5) 0.3023(16) 0.9834(13) 0.040(8) Uani 0.269(8) 1 d D U P A 2
H17G H 0.0742 0.2664 0.9737 0.060 Uiso 0.269(8) 1 calc R U P A 2
H17H H 0.2196 0.3121 0.9679 0.060 Uiso 0.269(8) 1 calc R U P A 2
H17I H 0.0001 0.3243 0.9667 0.060 Uiso 0.269(8) 1 calc R U P A 2
S3 S 0.07654(16) 0.36687(5) 0.38411(5) 0.0350(3) Uani 1 1 d . . . . .
O11 O 0.2061(4) 0.34810(11) 0.43423(12) 0.0396(8) Uani 1 1 d . . . . .
O12 O -0.0768(4) 0.39714(12) 0.40087(13) 0.0463(9) Uani 1 1 d . . . . .
O13 O 0.0195(4) 0.32642(12) 0.34333(13) 0.0475(9) Uani 1 1 d . . . . .
C1T C 0.2131(6) 0.40999(16) 0.34849(17) 0.0311(10) Uani 1 1 d . . . . .
C2T C 0.4076(6) 0.40509(18) 0.35294(18) 0.0365(11) Uani 1 1 d . . . . .
H2TA H 0.4709 0.3794 0.3770 0.044 Uiso 1 1 calc R U . . .
C3T C 0.5096(6) 0.43773(18) 0.32229(18) 0.0380(11) Uani 1 1 d . . . . .
H3TA H 0.6425 0.4339 0.3254 0.046 Uiso 1 1 calc R U . . .
C4T C 0.4200(6) 0.47605(18) 0.28699(17) 0.0360(11) Uani 1 1 d . . . . .
C5T C 0.2263(6) 0.48105(17) 0.28359(18) 0.0353(11) Uani 1 1 d . . . . .
H5TA H 0.1633 0.5072 0.2601 0.042 Uiso 1 1 calc R U . . .
C6T C 0.1227(6) 0.44866(17) 0.31381(17) 0.0351(11) Uani 1 1 d . . . . .
H6TA H -0.0100 0.4527 0.3110 0.042 Uiso 1 1 calc R U . . .
C7T C 0.5330(7) 0.51089(19) 0.25287(19) 0.0477(13) Uani 1 1 d . . . . .
H7TA H 0.4581 0.5413 0.2404 0.071 Uiso 1 1 calc R U . . .
H7TB H 0.5644 0.4924 0.2192 0.071 Uiso 1 1 calc R U . . .
H7TC H 0.6493 0.5214 0.2770 0.071 Uiso 1 1 calc R U . . .
S4 S 0.02654(19) 0.41497(6) 0.84224(5) 0.0511(4) Uani 1 1 d . . . . .
O21 O 0.1182(5) 0.46331(14) 0.83328(17) 0.0700(12) Uani 1 1 d . . . . .
O22 O -0.1165(5) 0.40172(16) 0.79414(14) 0.0719(12) Uani 1 1 d . . . . .
O23 O -0.0416(5) 0.41181(14) 0.89736(13) 0.0567(10) Uani 1 1 d . . . . .
C8T C 0.2073(6) 0.36831(18) 0.84433(18) 0.0382(11) Uani 1 1 d . . . . .
C9T C 0.3942(7) 0.3810(2) 0.8510(2) 0.0455(12) Uani 1 1 d . . . . .
H9TA H 0.4312 0.4159 0.8550 0.055 Uiso 1 1 calc R U . . .
C10T C 0.5294(7) 0.3432(2) 0.8518(2) 0.0484(13) Uani 1 1 d . . . . .
H10A H 0.6587 0.3526 0.8559 0.058 Uiso 1 1 calc R U . . .
C11T C 0.4806(8) 0.2916(2) 0.84682(19) 0.0462(13) Uani 1 1 d . . . . .
C12T C 0.2907(8) 0.2792(2) 0.84168(19) 0.0484(13) Uani 1 1 d . . . . .
H12B H 0.2537 0.2442 0.8395 0.058 Uiso 1 1 calc R U . . .
C13T C 0.1541(7) 0.3170(2) 0.83971(19) 0.0468(13) Uani 1 1 d . . . . .
H13A H 0.0245 0.3080 0.8352 0.056 Uiso 1 1 calc R U . . .
C14T C 0.6320(8) 0.2515(2) 0.8448(2) 0.0659(17) Uani 1 1 d . . . . .
H14A H 0.5796 0.2174 0.8504 0.099 Uiso 1 1 calc R U . . .
H14B H 0.7370 0.2582 0.8753 0.099 Uiso 1 1 calc R U . . .
H14C H 0.6775 0.2528 0.8075 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.720(4) . ?
S1 C1 1.724(4) . ?
O1 C13 1.359(5) . ?
O1 C16 1.443(5) . ?
O2 C14 1.372(5) . ?
O2 C17 1.432(5) . ?
N1 C7 1.318(5) . ?
N1 C6 1.391(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.400(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.401(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.389(6) . ?
C7 C8 1.434(5) . ?
C8 C9 1.337(5) . ?
C9 C10 1.450(5) . ?
C10 C11 1.386(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.412(5) . ?
C14 C15 1.372(5) . ?
S2 C7' 1.711(9) . ?
S2 C1' 1.747(5) . ?
O3 C13' 1.368(7) . ?
O3 C16' 1.434(7) . ?
O4 C14' 1.382(8) . ?
O4 C17' 1.434(8) . ?
N2 C7' 1.305(10) . ?
N2 C6' 1.359(6) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C7' C8' 1.387(13) . ?
C8' C9' 1.351(17) . ?
C9' C10' 1.494(13) . ?
C8A C9A 1.559(14) . ?
C8A C9A 1.643(15) 3_567 ?
C9A C8A 1.643(15) 3_567 ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
S2' C1" 1.712(12) . ?
S2' C7" 1.731(19) . ?
O3' C13" 1.362(15) . ?
O3' C16" 1.425(15) . ?
O4' C14" 1.361(15) . ?
O4' C17" 1.439(15) . ?
N2' C7" 1.286(18) . ?
N2' C6" 1.368(16) . ?
C1" C2" 1.3900 . ?
C1" C6" 1.3900 . ?
C2" C3" 1.3900 . ?
C3" C4" 1.3900 . ?
C4" C5" 1.3900 . ?
C5" C6" 1.3900 . ?
C7" C8" 1.447(17) . ?
C8" C9" 1.33(2) . ?
C9" C10" 1.439(15) . ?
C8B C9B 1.53(9) . ?
C8B C9B 1.60(10) 3_667 ?
C9B C8B 1.60(10) 3_667 ?
C10" C11" 1.3900 . ?
C10" C15" 1.3900 . ?
C11" C12" 1.3900 . ?
C12" C13" 1.3900 . ?
C13" C14" 1.3900 . ?
C14" C15" 1.3900 . ?
S3 O13 1.446(3) . ?
S3 O12 1.452(3) . ?
S3 O11 1.478(3) . ?
S3 C1T 1.776(4) . ?
C1T C2T 1.389(6) . ?
C1T C6T 1.398(6) . ?
C2T C3T 1.388(6) . ?
C3T C4T 1.397(6) . ?
C4T C5T 1.385(6) . ?
C4T C7T 1.519(6) . ?
C5T C6T 1.385(6) . ?
S4 O21 1.450(4) . ?
S4 O23 1.451(3) . ?
S4 O22 1.458(4) . ?
S4 C8T 1.773(5) . ?
C8T C9T 1.367(6) . ?
C8T C13T 1.390(6) . ?
C9T C10T 1.380(6) . ?
C10T C11T 1.391(7) . ?
C11T C12T 1.387(7) . ?
C11T C14T 1.513(7) . ?
C12T C13T 1.386(7) . ?

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
C7 S1 C1 91.3(2) . . ?
C13 O1 C16 116.6(3) . . ?
C14 O2 C17 115.9(3) . . ?
C7 N1 C6 115.0(4) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 S1 129.6(4) . . ?
C6 C1 S1 110.3(3) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C3 C4 121.8(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 117.7(4) . . ?
C5 C6 N1 126.7(4) . . ?
C5 C6 C1 121.8(4) . . ?
N1 C6 C1 111.5(4) . . ?
N1 C7 C8 123.1(4) . . ?
N1 C7 S1 111.9(3) . . ?
C8 C7 S1 125.0(3) . . ?
C9 C8 C7 122.9(4) . . ?
C8 C9 C10 126.7(4) . . ?
C11 C10 C15 118.9(4) . . ?
C11 C10 C9 122.9(4) . . ?
C15 C10 C9 118.1(4) . . ?
C10 C11 C12 120.7(4) . . ?
C13 C12 C11 120.3(4) . . ?
O1 C13 C12 124.9(4) . . ?
O1 C13 C14 115.8(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 O2 124.9(4) . . ?
C15 C14 C13 119.9(4) . . ?
O2 C14 C13 115.2(4) . . ?
C14 C15 C10 120.8(4) . . ?
C7' S2 C1' 89.4(3) . . ?
C13' O3 C16' 118.0(7) . . ?
C14' O4 C17' 116.7(8) . . ?
C7' N2 C6' 116.0(7) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' S2 129.1(3) . . ?
C6' C1' S2 110.8(3) . . ?
C3' C2' C1' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
N2 C6' C5' 129.0(5) . . ?
N2 C6' C1' 110.9(5) . . ?
C5' C6' C1' 120.0 . . ?
N2 C7' C8' 128.9(10) . . ?
N2 C7' S2 112.8(6) . . ?
C8' C7' S2 115.5(9) . . ?
C9' C8' C7' 131.0(13) . . ?
C8' C9' C10' 120.8(12) . . ?
C9A C8A C9A 90.4(8) . 3_567 ?
C8A C9A C8A 89.6(8) . 3_567 ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 113.8(7) . . ?
C15' C10' C9' 124.0(7) . . ?
C10' C11' C12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
O3 C13' C14' 116.6(6) . . ?
O3 C13' C12' 123.4(6) . . ?
C14' C13' C12' 120.0 . . ?
O4 C14' C13' 114.1(6) . . ?
O4 C14' C15' 125.7(6) . . ?
C13' C14' C15' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C1" S2' C7" 92.4(10) . . ?
C13" O3' C16" 118.5(18) . . ?
C14" O4' C17" 116.6(17) . . ?
C7" N2' C6" 110.2(19) . . ?
C2" C1" C6" 120.0 . . ?
C2" C1" S2' 135.1(14) . . ?
C6" C1" S2' 104.9(14) . . ?
C1" C2" C3" 120.0 . . ?
C4" C3" C2" 120.0 . . ?
C5" C4" C3" 120.0 . . ?
C4" C5" C6" 120.0 . . ?
N2' C6" C5" 121.0(19) . . ?
N2' C6" C1" 119.0(19) . . ?
C5" C6" C1" 120.0 . . ?
N2' C7" C8" 130(2) . . ?
N2' C7" S2' 113.5(14) . . ?
C8" C7" S2' 116.4(17) . . ?
C9" C8" C7" 120(2) . . ?
C8" C9" C10" 133(2) . . ?
C9B C8B C9B 85(5) . 3_667 ?
C8B C9B C8B 95(5) . 3_667 ?
C11" C10" C15" 120.0 . . ?
C11" C10" C9" 118.8(18) . . ?
C15" C10" C9" 121.1(18) . . ?
C10" C11" C12" 120.0 . . ?
C13" C12" C11" 120.0 . . ?
O3' C13" C14" 113.6(18) . . ?
O3' C13" C12" 125.2(18) . . ?
C14" C13" C12" 120.0 . . ?
O4' C14" C15" 117.2(18) . . ?
O4' C14" C13" 121.9(18) . . ?
C15" C14" C13" 120.0 . . ?
C14" C15" C10" 120.0 . . ?
O13 S3 O12 115.0(2) . . ?
O13 S3 O11 112.04(19) . . ?
O12 S3 O11 112.20(18) . . ?
O13 S3 C1T 105.76(19) . . ?
O12 S3 C1T 105.8(2) . . ?
O11 S3 C1T 105.12(19) . . ?
C2T C1T C6T 119.2(4) . . ?
C2T C1T S3 121.3(3) . . ?
C6T C1T S3 119.5(3) . . ?
C3T C2T C1T 120.0(4) . . ?
C2T C3T C4T 121.1(4) . . ?
C5T C4T C3T 118.3(4) . . ?
C5T C4T C7T 121.1(4) . . ?
C3T C4T C7T 120.5(4) . . ?
C4T C5T C6T 121.2(4) . . ?
C5T C6T C1T 120.1(4) . . ?
O21 S4 O23 113.3(2) . . ?
O21 S4 O22 112.1(2) . . ?
O23 S4 O22 113.1(2) . . ?
O21 S4 C8T 104.9(2) . . ?
O23 S4 C8T 105.8(2) . . ?
O22 S4 C8T 106.9(2) . . ?
C9T C8T C13T 119.6(5) . . ?
C9T C8T S4 122.5(4) . . ?
C13T C8T S4 117.8(4) . . ?
C8T C9T C10T 120.3(5) . . ?
C9T C10T C11T 121.4(5) . . ?
C12T C11T C10T 117.7(5) . . ?
C12T C11T C14T 122.3(5) . . ?
C10T C11T C14T 120.0(5) . . ?
C13T C12T C11T 121.0(5) . . ?
C12T C13T C8T 119.9(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O11 0.86(4) 1.81(4) 2.673(5) 179(5) .
N2 H2 O21 0.88 1.68 2.549(8) 171.2 .
N2' H2' O21 0.88 2.24 3.08(2) 160.8 .

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_rr
_database_code_depnum_ccdc_archive 'CCDC 2494543'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate / 2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(4-methylbenzenesulfonate)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'1.32(C17 H16 N O2 S), 0.34(C34 H32 N2 O4 S2), 2(C7 H7 O3 S)'
_chemical_formula_sum            'C24 H23 N O5 S2'
_chemical_formula_weight         469.55

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'

_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                   7.1523(8)
_cell_length_b                   26.100(3)
_cell_length_c                   23.418(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.140(4)
_cell_angle_gamma                90
_cell_volume                     4327.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4752
_cell_measurement_theta_min      2.350
_cell_measurement_theta_max      23.515

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52510
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8856
_reflns_number_gt                5744
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0377P)²+8.7079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8856
_refine_ls_number_parameters     743
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_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
S1 S 0.35673(13) 0.46345(3) -0.10729(4) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.0693(4) 0.68424(9) 0.14483(10) 0.0272(6) Uani 1 1 d . . . . .
O2 O 0.1110(4) 0.70831(9) 0.04043(11) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.3189(4) 0.39502(11) -0.03302(13) 0.0223(7) Uani 1 1 d . . . . .
H1 H 0.306(6) 0.3795(15) -0.0006(18) 0.036(12) Uiso 1 1 d . . . . .
C1 C 0.3924(5) 0.40002(14) -0.12538(15) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.4433(5) 0.38037(15) -0.17609(16) 0.0290(9) Uani 1 1 d . . . . .
H2A H 0.4633 0.4022 -0.2071 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4638(5) 0.32787(15) -0.17977(17) 0.0316(9) Uani 1 1 d . . . . .
H3A H 0.4981 0.3134 -0.2141 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4353(5) 0.29554(15) -0.13426(18) 0.0324(9) Uani 1 1 d . . . . .
H4A H 0.4509 0.2596 -0.1381 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3845(5) 0.31503(14) -0.08338(17) 0.0280(9) Uani 1 1 d . . . . .
H5A H 0.3634 0.2932 -0.0524 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3660(5) 0.36790(14) -0.07995(15) 0.0220(8) Uani 1 1 d . . . . .
C7 C 0.3059(5) 0.44549(13) -0.04075(15) 0.0212(8) Uani 1 1 d . . . . .
C8 C 0.2550(5) 0.47977(13) 0.00220(15) 0.0222(8) Uani 1 1 d . . . . .
H8A H 0.2351 0.4662 0.0385 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2341(5) 0.53050(13) -0.00673(15) 0.0217(8) Uani 1 1 d . . . . .
H9A H 0.2547 0.5429 -0.0435 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1839(5) 0.56793(13) 0.03368(15) 0.0203(7) Uani 1 1 d . . . . .
C11 C 0.1510(5) 0.55569(14) 0.08945(15) 0.0228(8) Uani 1 1 d . . . . .
H11A H 0.1555 0.5209 0.1015 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1120(5) 0.59347(13) 0.12744(15) 0.0221(8) Uani 1 1 d . . . . .
H12A H 0.0914 0.5844 0.1653 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1027(5) 0.64472(13) 0.11056(15) 0.0220(8) Uani 1 1 d . . . . .
C14 C 0.1280(5) 0.65740(13) 0.05388(15) 0.0229(8) Uani 1 1 d . . . . .
C15 C 0.1706(5) 0.61976(14) 0.01655(15) 0.0234(8) Uani 1 1 d . . . . .
H15A H 0.1913 0.6288 -0.0213 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0434(6) 0.67214(15) 0.20331(15) 0.0295(9) Uani 1 1 d . . . . .
H16A H 0.0167 0.7036 0.2234 0.044 Uiso 1 1 calc R U . . .
H16B H 0.1586 0.6563 0.2233 0.044 Uiso 1 1 calc R U . . .
H16C H -0.0626 0.6483 0.2029 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1298(6) 0.72165(15) -0.01768(16) 0.0357(10) Uani 1 1 d . . . . .
H17A H 0.1143 0.7587 -0.0228 0.054 Uiso 1 1 calc R U . . .
H17B H 0.0328 0.7038 -0.0442 0.054 Uiso 1 1 calc R U . . .
H17C H 0.2552 0.7115 -0.0259 0.054 Uiso 1 1 calc R U . . .
S2 S 0.2115(2) 0.59861(10) 0.52352(6) 0.0357(6) Uani 0.768(5) 1 d D U P A 1
O3 O 0.2358(9) 0.3127(2) 0.3408(3) 0.0295(14) Uani 0.768(5) 1 d D U P A 1
O4 O 0.2988(10) 0.3077(2) 0.4515(3) 0.0372(15) Uani 0.768(5) 1 d D U P A 1
N2 N 0.3134(8) 0.5455(2) 0.6126(2) 0.0281(13) Uani 0.768(5) 1 d D U P A 1
H2 H 0.3480 0.5190 0.6349 0.034 Uiso 0.768(5) 1 calc R U P A 1
C1' C 0.2139(10) 0.62744(16) 0.59072(16) 0.0271(13) Uani 0.768(5) 1 d DG U P A
1
C2' C 0.1780(7) 0.67786(14) 0.60490(19) 0.0387(16) Uani 0.768(5) 1 d G U P A 1
H2'A H 0.1363 0.7019 0.5753 0.046 Uiso 0.768(5) 1 calc R U P A 1
C3' C 0.2032(7) 0.69315(13) 0.6623(2) 0.0385(16) Uani 0.768(5) 1 d G U P A 1
H3'A H 0.1787 0.7276 0.6720 0.046 Uiso 0.768(5) 1 calc R U P A 1
C4' C 0.2642(9) 0.6580(2) 0.70559(16) 0.0340(17) Uani 0.768(5) 1 d G U P A 1
H4'A H 0.2814 0.6685 0.7448 0.041 Uiso 0.768(5) 1 calc R U P A 1
C5' C 0.3001(12) 0.60760(18) 0.69141(18) 0.0273(19) Uani 0.768(5) 1 d G U P A 1
H5'A H 0.3418 0.5836 0.7210 0.033 Uiso 0.768(5) 1 calc R U P A 1
C6' C 0.2749(12) 0.59231(13) 0.6340(2) 0.0248(11) Uani 0.768(5) 1 d DG U P A 1
C7' C 0.2948(8) 0.5432(2) 0.5562(3) 0.0324(13) Uani 0.768(5) 1 d D U P A 1
C8' C 0.265(3) 0.5022(7) 0.5179(7) 0.024(4) Uani 0.1920(12) 1 d D U P A 1
H8'A H 0.2621 0.4700 0.5367 0.029 Uiso 0.1920(12) 1 calc R U P A 1
C9' C 0.240(3) 0.4982(6) 0.4602(8) 0.028(5) Uani 0.1920(12) 1 d D U P A 1
H9'A H 0.1925 0.5263 0.4369 0.034 Uiso 0.1920(12) 1 calc R U P A 1
C8A C 0.3943(10) 0.4984(2) 0.5301(3) 0.0213(14) Uani 0.576(4) 1 d D U P A 3
H8AA H 0.365(9) 0.4666(12) 0.546(2) 0.026 Uiso 0.576(4) 1 d D U P A 3
C9A C 0.3803(9) 0.4959(2) 0.4639(3) 0.0216(14) Uani 0.576(4) 1 d D U P A 3
H9AA H 0.313(8) 0.5257(15) 0.450(3) 0.026 Uiso 0.576(4) 1 d D U P A 3
C10' C 0.2887(6) 0.44902(13) 0.43276(17) 0.0307(12) Uani 0.768(5) 1 d DG U P A
1
C11' C 0.2412(7) 0.45071(15) 0.37314(17) 0.0275(13) Uani 0.768(5) 1 d G U P A 1
H11B H 0.2243 0.4828 0.3539 0.033 Uiso 0.768(5) 1 calc R U P A 1
C12' C 0.2184(10) 0.4055(2) 0.34162(16) 0.0269(15) Uani 0.768(5) 1 d G U P A 1
H12C H 0.1859 0.4066 0.3009 0.032 Uiso 0.768(5) 1 calc R U P A 1
C13' C 0.2431(13) 0.35852(16) 0.3697(3) 0.0268(14) Uani 0.768(5) 1 d DG U P A 1
C14' C 0.2905(13) 0.35683(13) 0.4293(3) 0.0306(10) Uani 0.768(5) 1 d DG U P A 1
C15' C 0.3134(9) 0.40208(18) 0.46085(17) 0.0264(15) Uani 0.768(5) 1 d G U P A 1
H15B H 0.3458 0.4009 0.5016 0.032 Uiso 0.768(5) 1 calc R U P A 1
C16' C 0.218(2) 0.3139(5) 0.2795(3) 0.030(2) Uani 0.768(5) 1 d D U P A 1
H16D H 0.2213 0.2788 0.2647 0.045 Uiso 0.768(5) 1 calc R U P A 1
H16E H 0.3228 0.3335 0.2676 0.045 Uiso 0.768(5) 1 calc R U P A 1
H16F H 0.0980 0.3300 0.2638 0.045 Uiso 0.768(5) 1 calc R U P A 1
C17' C 0.3263(17) 0.3037(7) 0.5134(4) 0.043(3) Uani 0.768(5) 1 d D U P A 1
H17D H 0.3176 0.2677 0.5245 0.065 Uiso 0.768(5) 1 calc R U P A 1
H17E H 0.2289 0.3236 0.5290 0.065 Uiso 0.768(5) 1 calc R U P A 1
H17F H 0.4513 0.3171 0.5288 0.065 Uiso 0.768(5) 1 calc R U P A 1
S2' S 0.1812(7) 0.6318(3) 0.5241(2) 0.0351(16) Uani 0.232(5) 1 d D U P A 2
O3' O 0.293(3) 0.3234(8) 0.3417(11) 0.039(6) Uani 0.232(5) 1 d D U P A 2
O4' O 0.370(3) 0.3098(8) 0.4553(11) 0.039(6) Uani 0.232(5) 1 d D U P A 2
N2' N 0.269(3) 0.5563(6) 0.5918(8) 0.031(5) Uani 0.232(5) 1 d D U P A 2
H2' H 0.3002 0.5255 0.6053 0.037 Uiso 0.232(5) 1 calc R U P A 2
C1" C 0.222(4) 0.6448(7) 0.5969(5) 0.0271(13) Uani 0.232(5) 1 d DG U P A 2
C2" C 0.221(3) 0.6905(5) 0.6273(7) 0.0387(16) Uani 0.232(5) 1 d G U P A 2
H2"A H 0.1921 0.7218 0.6072 0.046 Uiso 0.232(5) 1 calc R U P A 2
C3" C 0.262(3) 0.6905(6) 0.6871(7) 0.050(7) Uani 0.232(5) 1 d G U P A 2
H3"A H 0.2617 0.7218 0.7079 0.060 Uiso 0.232(5) 1 calc R U P A 2
C4" C 0.305(3) 0.6448(8) 0.7166(5) 0.028(6) Uani 0.232(5) 1 d G U P A 2
H4"A H 0.3328 0.6448 0.7574 0.034 Uiso 0.232(5) 1 calc R U P A 2
C5" C 0.305(5) 0.5991(6) 0.6862(9) 0.038(8) Uani 0.232(5) 1 d G U P A 2
H5"A H 0.3342 0.5678 0.7063 0.045 Uiso 0.232(5) 1 calc R U P A 2
C6" C 0.264(5) 0.5990(6) 0.6264(9) 0.0248(11) Uani 0.232(5) 1 d DG U P A 2
C7" C 0.221(4) 0.5663(7) 0.5371(8) 0.050(6) Uani 0.232(5) 1 d D U P A 2
C8" C 0.231(5) 0.5349(11) 0.4865(12) 0.042(9) Uani 0.128(3) 1 d D U P A 2
H8"A H 0.2162 0.5499 0.4492 0.051 Uiso 0.128(3) 1 calc R U P A 2
C9" C 0.261(5) 0.4849(9) 0.4933(13) 0.031(8) Uani 0.128(3) 1 d D U P A 2
H9"A H 0.3061 0.4751 0.5319 0.037 Uiso 0.128(3) 1 calc R U P A 2
C8B C 0.097(7) 0.5337(17) 0.4897(19) 0.043(10) Uani 0.104(2) 1 d D U P A 4
H8BA H 0.04(4) 0.546(7) 0.453(6) 0.051 Uiso 0.104(2) 1 d D U P A 4
C9B C 0.119(6) 0.4734(16) 0.5032(18) 0.040(10) Uani 0.104(2) 1 d D U P A 4
H9BA H 0.21(3) 0.481(5) 0.535(7) 0.048 Uiso 0.104(2) 1 d D U P A 4
C10" C 0.239(2) 0.4429(5) 0.4533(6) 0.0307(12) Uani 0.232(5) 1 d DG U P A 2
C11" C 0.210(3) 0.4538(5) 0.3946(7) 0.043(6) Uani 0.232(5) 1 d G U P A 2
H11C H 0.1802 0.4877 0.3816 0.051 Uiso 0.232(5) 1 calc R U P A 2
C12" C 0.226(4) 0.4150(8) 0.3548(6) 0.034(6) Uani 0.232(5) 1 d G U P A 2
H12D H 0.2062 0.4225 0.3147 0.040 Uiso 0.232(5) 1 calc R U P A 2
C13" C 0.270(5) 0.3654(7) 0.3737(9) 0.0268(14) Uani 0.232(5) 1 d DG U P A 2
C14" C 0.299(5) 0.3546(5) 0.4324(10) 0.0306(10) Uani 0.232(5) 1 d DG U P A 2
C15" C 0.283(3) 0.3933(6) 0.4722(7) 0.027(6) Uani 0.232(5) 1 d G U P A 2
H15C H 0.3029 0.3859 0.5123 0.033 Uiso 0.232(5) 1 calc R U P A 2
C16" C 0.237(8) 0.3275(18) 0.2809(13) 0.043(12) Uani 0.232(5) 1 d D U P A 2
H16G H 0.2778 0.2970 0.2618 0.065 Uiso 0.232(5) 1 calc R U P A 2
H16H H 0.2944 0.3580 0.2664 0.065 Uiso 0.232(5) 1 calc R U P A 2
H16I H 0.0987 0.3304 0.2728 0.065 Uiso 0.232(5) 1 calc R U P A 2
C17" C 0.390(6) 0.304(2) 0.5168(12) 0.043(10) Uani 0.232(5) 1 d D U P A 2
H17G H 0.4159 0.2682 0.5271 0.065 Uiso 0.232(5) 1 calc R U P A 2
H17H H 0.2733 0.3149 0.5306 0.065 Uiso 0.232(5) 1 calc R U P A 2
H17I H 0.4952 0.3255 0.5348 0.065 Uiso 0.232(5) 1 calc R U P A 2
S3 S 0.42406(14) 0.36775(4) 0.11712(4) 0.0272(2) Uani 1 1 d . . . . .
O11 O 0.2940(4) 0.34870(10) 0.06730(10) 0.0288(6) Uani 1 1 d . . . . .
O12 O 0.4829(4) 0.32802(10) 0.15865(12) 0.0376(7) Uani 1 1 d . . . . .
O13 O 0.5771(4) 0.39766(11) 0.09959(12) 0.0349(7) Uani 1 1 d . . . . .
C1T C 0.2874(5) 0.41116(14) 0.15257(15) 0.0255(8) Uani 1 1 d . . . . .
C2T C 0.0915(5) 0.40600(15) 0.14775(16) 0.0287(9) Uani 1 1 d . . . . .
H2TA H 0.0282 0.3803 0.1236 0.034 Uiso 1 1 calc R U . . .
C3T C -0.0099(5) 0.43889(15) 0.17867(16) 0.0298(9) Uani 1 1 d . . . . .
H3TA H -0.1430 0.4349 0.1758 0.036 Uiso 1 1 calc R U . . .
C4T C 0.0781(6) 0.47751(15) 0.21382(16) 0.0285(9) Uani 1 1 d . . . . .
C5T C 0.2739(6) 0.48226(15) 0.21738(16) 0.0293(9) Uani 1 1 d . . . . .
H5TA H 0.3374 0.5082 0.2411 0.035 Uiso 1 1 calc R U . . .
C6T C 0.3774(5) 0.44979(14) 0.18688(15) 0.0271(9) Uani 1 1 d . . . . .
H6TA H 0.5103 0.4540 0.1895 0.033 Uiso 1 1 calc R U . . .
C7T C -0.0326(6) 0.51211(17) 0.24781(17) 0.0373(10) Uani 1 1 d . . . . .
H7TA H -0.1435 0.5252 0.2227 0.056 Uiso 1 1 calc R U . . .
H7TB H 0.0470 0.5409 0.2632 0.056 Uiso 1 1 calc R U . . .
H7TC H -0.0736 0.4929 0.2798 0.056 Uiso 1 1 calc R U . . .
S4 S 0.47769(16) 0.41217(5) 0.65838(5) 0.0421(3) Uani 1 1 d . . . . .
O21 O 0.3884(5) 0.46075(12) 0.66736(15) 0.0557(9) Uani 1 1 d . . . . .
O22 O 0.5450(4) 0.40929(12) 0.60290(11) 0.0436(8) Uani 1 1 d . . . . .
O23 O 0.6206(4) 0.39865(15) 0.70653(12) 0.0589(10) Uani 1 1 d . . . . .
C8T C 0.2965(6) 0.36618(16) 0.65642(16) 0.0316(9) Uani 1 1 d . . . . .
C9T C 0.1073(6) 0.37930(16) 0.64916(17) 0.0358(10) Uani 1 1 d . . . . .
H9TA H 0.0712 0.4143 0.6451 0.043 Uiso 1 1 calc R U . . .
C10T C -0.0302(6) 0.34156(17) 0.64772(18) 0.0385(10) Uani 1 1 d . . . . .
H10A H -0.1597 0.3511 0.6428 0.046 Uiso 1 1 calc R U . . .
C11T C 0.0189(7) 0.29004(16) 0.65342(16) 0.0360(10) Uani 1 1 d . . . . .
C12T C 0.2090(7) 0.27707(17) 0.65873(16) 0.0391(11) Uani 1 1 d . . . . .
H12B H 0.2447 0.2420 0.6613 0.047 Uiso 1 1 calc R U . . .
C13T C 0.3469(6) 0.31419(18) 0.66040(17) 0.0400(11) Uani 1 1 d . . . . .
H13A H 0.4761 0.3046 0.6643 0.048 Uiso 1 1 calc R U . . .
C14T C -0.1316(7) 0.24999(18) 0.65548(19) 0.0506(13) Uani 1 1 d . . . . .
H14A H -0.0780 0.2159 0.6508 0.076 Uiso 1 1 calc R U . . .
H14B H -0.2357 0.2562 0.6243 0.076 Uiso 1 1 calc R U . . .
H14C H -0.1789 0.2518 0.6927 0.076 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
S1 C7 1.715(3) . ?
S1 C1 1.737(4) . ?
O1 C13 1.349(4) . ?
O1 C16 1.443(4) . ?
O2 C14 1.367(4) . ?
O2 C17 1.429(4) . ?
N1 C7 1.331(4) . ?
N1 C6 1.388(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.397(6) . ?
C4 C5 1.390(5) . ?
C5 C6 1.390(5) . ?
C7 C8 1.432(5) . ?
C8 C9 1.345(5) . ?
C9 C10 1.441(5) . ?
C10 C11 1.396(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.377(5) . ?
S2 C7' 1.705(6) . ?
S2 C1' 1.742(4) . ?
O3 C13' 1.370(5) . ?
O3 C16' 1.425(6) . ?
O4 C14' 1.381(6) . ?
O4 C17' 1.438(7) . ?
N2 C7' 1.310(7) . ?
N2 C6' 1.363(5) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C7' C8' 1.394(15) . ?
C8' C9' 1.34(2) . ?
C9' C10' 1.496(15) . ?
C8A C9A 1.540(9) . ?
C8A C9A 1.605(9) 3_666 ?
C9A C8A 1.605(9) 3_666 ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
S2' C1" 1.723(11) . ?
S2' C7" 1.755(18) . ?
O3' C13" 1.352(15) . ?
O3' C16" 1.429(16) . ?
O4' C14" 1.357(15) . ?
O4' C17" 1.434(15) . ?
N2' C7" 1.304(17) . ?
N2' C6" 1.382(15) . ?
C1" C2" 1.3900 . ?
C1" C6" 1.3900 . ?
C2" C3" 1.3900 . ?
C3" C4" 1.3900 . ?
C4" C5" 1.3900 . ?
C5" C6" 1.3900 . ?
C7" C8" 1.451(18) . ?
C8" C9" 1.33(3) . ?
C9" C10" 1.436(17) . ?
C8B C9B 1.59(6) 3_566 ?
C8B C9B 1.61(6) . ?
C9B C8B 1.59(6) 3_566 ?
C10" C11" 1.3900 . ?
C10" C15" 1.3900 . ?
C11" C12" 1.3900 . ?
C12" C13" 1.3900 . ?
C13" C14" 1.3900 . ?
C14" C15" 1.3900 . ?
S3 O12 1.443(3) . ?
S3 O13 1.450(3) . ?
S3 O11 1.472(3) . ?
S3 C1T 1.777(4) . ?
C1T C6T 1.389(5) . ?
C1T C2T 1.396(5) . ?
C2T C3T 1.392(5) . ?
C3T C4T 1.394(5) . ?
C4T C5T 1.396(5) . ?
C4T C7T 1.502(5) . ?
C5T C6T 1.388(5) . ?
S4 O21 1.449(3) . ?
S4 O22 1.450(3) . ?
S4 O23 1.454(3) . ?
S4 C8T 1.762(4) . ?
C8T C9T 1.383(6) . ?
C8T C13T 1.404(6) . ?
C9T C10T 1.389(6) . ?
C10T C11T 1.392(6) . ?
C11T C12T 1.390(6) . ?
C11T C14T 1.506(6) . ?
C12T C13T 1.379(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C1 91.05(17) . . ?
C13 O1 C16 117.1(3) . . ?
C14 O2 C17 116.0(3) . . ?
C7 N1 C6 114.6(3) . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 S1 110.4(3) . . ?
C2 C1 S1 128.8(3) . . ?
C3 C2 C1 117.5(4) . . ?
C2 C3 C4 121.5(4) . . ?
C5 C4 C3 121.1(4) . . ?
C6 C5 C4 116.8(4) . . ?
C1 C6 N1 111.9(3) . . ?
C1 C6 C5 122.1(3) . . ?
N1 C6 C5 126.0(3) . . ?
N1 C7 C8 122.9(3) . . ?
N1 C7 S1 112.0(3) . . ?
C8 C7 S1 125.1(3) . . ?
C9 C8 C7 122.7(3) . . ?
C8 C9 C10 126.7(3) . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C9 123.4(3) . . ?
C15 C10 C9 118.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 120.5(3) . . ?
O1 C13 C12 124.8(3) . . ?
O1 C13 C14 116.1(3) . . ?
C12 C13 C14 119.1(3) . . ?
O2 C14 C15 124.6(3) . . ?
O2 C14 C13 115.3(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C10 121.0(3) . . ?
C7' S2 C1' 90.2(2) . . ?
C13' O3 C16' 118.2(7) . . ?
C14' O4 C17' 116.1(9) . . ?
C7' N2 C6' 114.5(5) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' S2 130.2(3) . . ?
C6' C1' S2 109.6(3) . . ?
C3' C2' C1' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
N2 C6' C5' 127.4(4) . . ?
N2 C6' C1' 112.5(4) . . ?
C5' C6' C1' 120.0 . . ?
N2 C7' C8' 132.0(9) . . ?
N2 C7' S2 113.1(5) . . ?
C8' C7' S2 110.6(9) . . ?
C9' C8' C7' 134.0(17) . . ?
C8' C9' C10' 119.6(15) . . ?
C9A C8A C9A 90.7(5) . 3_666 ?
C8A C9A C8A 89.3(5) . 3_666 ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 111.5(8) . . ?
C15' C10' C9' 125.0(8) . . ?
C12' C11' C10' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
O3 C13' C14' 117.1(5) . . ?
O3 C13' C12' 122.8(5) . . ?
C14' C13' C12' 120.0 . . ?
O4 C14' C15' 126.4(5) . . ?
O4 C14' C13' 113.5(5) . . ?
C15' C14' C13' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C1" S2' C7" 91.0(9) . . ?
C13" O3' C16" 117(3) . . ?
C14" O4' C17" 118(3) . . ?
C7" N2' C6" 112.9(17) . . ?
C2" C1" C6" 120.0 . . ?
C2" C1" S2' 131.5(12) . . ?
C6" C1" S2' 108.5(12) . . ?
C3" C2" C1" 120.0 . . ?
C4" C3" C2" 120.0 . . ?
C3" C4" C5" 120.0 . . ?
C6" C5" C4" 120.0 . . ?
N2' C6" C5" 124.8(16) . . ?
N2' C6" C1" 115.1(16) . . ?
C5" C6" C1" 120.0 . . ?
N2' C7" C8" 131(2) . . ?
N2' C7" S2' 112.3(13) . . ?
C8" C7" S2' 115.7(17) . . ?
C9" C8" C7" 119(2) . . ?
C8" C9" C10" 132(3) . . ?
C9B C8B C9B 86(3) 3_566 . ?
C8B C9B C8B 94(3) 3_566 . ?
C11" C10" C15" 120.0 . . ?
C11" C10" C9" 118.5(17) . . ?
C15" C10" C9" 120.3(17) . . ?
C10" C11" C12" 120.0 . . ?
C13" C12" C11" 120.0 . . ?
O3' C13" C12" 128.3(19) . . ?
O3' C13" C14" 111.6(19) . . ?
C12" C13" C14" 120.0 . . ?
O4' C14" C15" 115.0(19) . . ?
O4' C14" C13" 124.2(19) . . ?
C15" C14" C13" 120.0 . . ?
C14" C15" C10" 120.0 . . ?
O12 S3 O13 114.67(18) . . ?
O12 S3 O11 112.50(17) . . ?
O13 S3 O11 112.03(16) . . ?
O12 S3 C1T 105.71(17) . . ?
O13 S3 C1T 106.05(17) . . ?
O11 S3 C1T 104.95(17) . . ?
C6T C1T C2T 119.6(4) . . ?
C6T C1T S3 119.5(3) . . ?
C2T C1T S3 120.8(3) . . ?
C3T C2T C1T 119.3(4) . . ?
C2T C3T C4T 121.9(4) . . ?
C3T C4T C5T 117.7(4) . . ?
C3T C4T C7T 121.3(4) . . ?
C5T C4T C7T 121.0(4) . . ?
C6T C5T C4T 121.2(4) . . ?
C5T C6T C1T 120.2(4) . . ?
O21 S4 O22 112.6(2) . . ?
O21 S4 O23 112.1(2) . . ?
O22 S4 O23 113.32(19) . . ?
O21 S4 C8T 105.2(2) . . ?
O22 S4 C8T 106.12(18) . . ?
O23 S4 C8T 106.8(2) . . ?
C9T C8T C13T 119.0(4) . . ?
C9T C8T S4 122.5(3) . . ?
C13T C8T S4 118.4(3) . . ?
C8T C9T C10T 120.3(4) . . ?
C9T C10T C11T 121.0(4) . . ?
C12T C11T C10T 118.3(4) . . ?
C12T C11T C14T 121.5(4) . . ?
C10T C11T C14T 120.2(4) . . ?
C13T C12T C11T 121.2(4) . . ?
C12T C13T C8T 120.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O11 0.88(4) 1.80(4) 2.670(4) 176(4) .
N2 H2 O21 0.88 1.71 2.575(6) 168.5 .
N2' H2' O21 0.88 2.26 3.107(19) 161.2 .

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_pp_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2494539'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]pyridine,co-crystallizate with benzoic acid'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C15 H15 N O2), 2(C7 H6 O2)'
_chemical_formula_sum            'C22 H21 N O4'
_chemical_formula_weight         363.40

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.1325(2)
_cell_length_b                   44.5540(12)
_cell_length_c                   23.0878(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7336.9(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2825
_cell_measurement_theta_min      2.743
_cell_measurement_theta_max      21.708

_exptl_crystal_description       needle
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51152
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.914
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8867
_reflns_number_gt                4548
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0413P)²+0.8080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8867
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
O1 O 0.0083(3) 0.13661(4) 0.33196(7) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.0401(3) 0.16376(4) 0.23383(7) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.2064(3) 0.37518(5) 0.29510(10) 0.0335(5) Uani 1 1 d . . . . .
C1 C 0.1562(4) 0.36068(6) 0.24674(12) 0.0344(7) Uani 1 1 d . . . . .
H1A H 0.1424 0.3720 0.2121 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1238(4) 0.33051(5) 0.24444(11) 0.0300(6) Uani 1 1 d . . . . .
H2A H 0.0880 0.3214 0.2089 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1432(4) 0.31292(5) 0.29418(11) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.1884(4) 0.32821(6) 0.34518(11) 0.0320(6) Uani 1 1 d . . . . .
H4A H 0.1972 0.3176 0.3808 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2200(4) 0.35875(6) 0.34354(11) 0.0335(6) Uani 1 1 d . . . . .
H5A H 0.2531 0.3686 0.3785 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1167(4) 0.28042(5) 0.29049(11) 0.0299(6) Uani 1 1 d . . . . .
H6A H 0.0741 0.2726 0.2546 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1472(4) 0.26076(5) 0.33310(11) 0.0291(6) Uani 1 1 d . . . . .
H7A H 0.1905 0.2689 0.3687 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1221(4) 0.22833(5) 0.33170(11) 0.0278(6) Uani 1 1 d . . . . .
C9 C 0.1147(4) 0.21277(5) 0.38363(11) 0.0279(6) Uani 1 1 d . . . . .
H9A H 0.1360 0.2233 0.4188 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0770(4) 0.18221(5) 0.38577(11) 0.0288(6) Uani 1 1 d . . . . .
H10A H 0.0694 0.1722 0.4221 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0506(3) 0.16638(5) 0.33510(11) 0.0264(6) Uani 1 1 d . . . . .
C12 C 0.0637(4) 0.18141(5) 0.28137(10) 0.0256(6) Uani 1 1 d . . . . .
C13 C 0.0964(4) 0.21192(5) 0.27994(11) 0.0276(6) Uani 1 1 d . . . . .
H13A H 0.1017 0.2220 0.2437 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0170(4) 0.12157(6) 0.38647(12) 0.0380(7) Uani 1 1 d . . . . .
H14A H -0.0487 0.1005 0.3795 0.057 Uiso 1 1 calc R U . . .
H14B H -0.1189 0.1312 0.4080 0.057 Uiso 1 1 calc R U . . .
H14C H 0.0991 0.1228 0.4090 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0546(4) 0.17816(6) 0.17846(11) 0.0314(6) Uani 1 1 d . . . . .
H15A H 0.0315 0.1634 0.1477 0.047 Uiso 1 1 calc R U . . .
H15B H 0.1806 0.1866 0.1739 0.047 Uiso 1 1 calc R U . . .
H15C H -0.0385 0.1943 0.1759 0.047 Uiso 1 1 calc R U . . .
O5 O 0.2609(3) 0.43677(4) 0.37739(8) 0.0440(5) Uani 1 1 d . . . . .
O6 O 0.3527(3) 0.42888(4) 0.28604(8) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.286(6) 0.4075(9) 0.2952(15) 0.104(13) Uiso 1 1 d . . . . .
C16 C 0.3324(4) 0.44571(6) 0.33274(12) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.4028(4) 0.47710(5) 0.32583(11) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.5235(4) 0.48485(6) 0.28095(12) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.5639 0.4700 0.2542 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5847(4) 0.51408(6) 0.27534(12) 0.0353(7) Uani 1 1 d . . . . .
H19A H 0.6672 0.5194 0.2447 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5259(4) 0.53571(6) 0.31434(12) 0.0374(7) Uani 1 1 d . . . . .
H20A H 0.5684 0.5558 0.3104 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4059(4) 0.52824(6) 0.35895(12) 0.0364(7) Uani 1 1 d . . . . .
H21A H 0.3644 0.5432 0.3853 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3462(4) 0.49882(6) 0.36503(11) 0.0340(6) Uani 1 1 d . . . . .
H22A H 0.2660 0.4935 0.3963 0.041 Uiso 1 1 calc R U . . .
O3 O 1.0237(3) 0.63546(4) 0.44970(8) 0.0354(5) Uani 1 1 d . . . . .
O4 O 1.0816(3) 0.61058(4) 0.35130(8) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.6879(3) 0.40099(5) 0.41250(10) 0.0353(6) Uani 1 1 d . . . . .
C1' C 0.6104(4) 0.41351(6) 0.45953(12) 0.0374(7) Uani 1 1 d . . . . .
H1'A H 0.5355 0.4014 0.4843 0.045 Uiso 1 1 calc R U . . .
C2' C 0.6357(4) 0.44332(6) 0.47330(12) 0.0383(7) Uani 1 1 d . . . . .
H2'A H 0.5786 0.4514 0.5070 0.046 Uiso 1 1 calc R U . . .
C3' C 0.7443(4) 0.46154(6) 0.43804(12) 0.0344(7) Uani 1 1 d . . . . .
C4' C 0.8221(4) 0.44827(6) 0.38876(12) 0.0373(7) Uani 1 1 d . . . . .
H4'A H 0.8949 0.4600 0.3627 0.045 Uiso 1 1 calc R U . . .
C5' C 0.7933(4) 0.41830(6) 0.37807(12) 0.0382(7) Uani 1 1 d . . . . .
H5'A H 0.8503 0.4095 0.3450 0.046 Uiso 1 1 calc R U . . .
C6' C 0.7750(4) 0.49315(6) 0.45294(12) 0.0379(7) Uani 1 1 d . . . . .
H6'A H 0.7375 0.4996 0.4904 0.045 Uiso 1 1 calc R U . . .
C7' C 0.8508(4) 0.51334(6) 0.41823(13) 0.0370(7) Uani 1 1 d . . . . .
H7'A H 0.8850 0.5064 0.3808 0.044 Uiso 1 1 calc R U . . .
C8' C 0.8893(4) 0.54519(5) 0.42988(12) 0.0320(6) Uani 1 1 d . . . . .
C9' C 0.8572(4) 0.55899(6) 0.48290(12) 0.0339(6) Uani 1 1 d . . . . .
H9'A H 0.8059 0.5476 0.5139 0.041 Uiso 1 1 calc R U . . .
C10' C 0.8985(4) 0.58905(6) 0.49146(11) 0.0319(6) Uani 1 1 d . . . . .
H10B H 0.8743 0.5982 0.5279 0.038 Uiso 1 1 calc R U . . .
C11' C 0.9755(4) 0.60580(5) 0.44672(11) 0.0294(6) Uani 1 1 d . . . . .
C12' C 1.0070(4) 0.59221(5) 0.39264(11) 0.0300(6) Uani 1 1 d . . . . .
C13' C 0.9641(4) 0.56247(6) 0.38491(11) 0.0311(6) Uani 1 1 d . . . . .
H13B H 0.9856 0.5534 0.3482 0.037 Uiso 1 1 calc R U . . .
C14' C 0.9848(4) 0.65077(6) 0.50266(12) 0.0385(7) Uani 1 1 d . . . . .
H14D H 1.0313 0.6714 0.5002 0.058 Uiso 1 1 calc R U . . .
H14E H 1.0471 0.6404 0.5347 0.058 Uiso 1 1 calc R U . . .
H14F H 0.8491 0.6510 0.5094 0.058 Uiso 1 1 calc R U . . .
C15' C 1.1069(4) 0.59851(6) 0.29455(11) 0.0391(7) Uani 1 1 d . . . . .
H15D H 1.1582 0.6140 0.2690 0.059 Uiso 1 1 calc R U . . .
H15E H 0.9858 0.5917 0.2794 0.059 Uiso 1 1 calc R U . . .
H15F H 1.1939 0.5815 0.2963 0.059 Uiso 1 1 calc R U . . .
O7 O 0.4864(3) 0.34463(4) 0.47457(8) 0.0385(5) Uani 1 1 d . . . . .
O8 O 0.6664(3) 0.34453(4) 0.39548(8) 0.0344(5) Uani 1 1 d . . . . .
H8 H 0.677(5) 0.3696(7) 0.4023(13) 0.073(11) Uiso 1 1 d . . . . .
C16' C 0.5713(4) 0.33117(6) 0.43639(11) 0.0299(6) Uani 1 1 d . . . . .
C17' C 0.5723(4) 0.29770(5) 0.43285(10) 0.0270(6) Uani 1 1 d . . . . .
C18' C 0.6795(4) 0.28239(5) 0.39234(11) 0.0295(6) Uani 1 1 d . . . . .
H18B H 0.7563 0.2933 0.3661 0.035 Uiso 1 1 calc R U . . .
C19' C 0.6752(4) 0.25133(6) 0.38996(11) 0.0311(6) Uani 1 1 d . . . . .
H19B H 0.7467 0.2410 0.3615 0.037 Uiso 1 1 calc R U . . .
C20' C 0.5670(4) 0.23530(6) 0.42890(11) 0.0332(6) Uani 1 1 d . . . . .
H20B H 0.5655 0.2140 0.4275 0.040 Uiso 1 1 calc R U . . .
C21' C 0.4611(4) 0.25023(6) 0.46980(11) 0.0322(6) Uani 1 1 d . . . . .
H21B H 0.3873 0.2392 0.4966 0.039 Uiso 1 1 calc R U . . .
C22' C 0.4626(4) 0.28137(6) 0.47175(11) 0.0301(6) Uani 1 1 d . . . . .
H22B H 0.3885 0.2916 0.4997 0.036 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
O1 C11 1.362(3) . ?
O1 C14 1.437(3) . ?
O2 C12 1.361(3) . ?
O2 C15 1.434(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.340(3) . ?
C1 C2 1.365(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.398(3) . ?
C3 C6 1.463(3) . ?
C4 C5 1.380(3) . ?
C6 C7 1.335(3) . ?
C7 C8 1.456(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.413(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.380(3) . ?
O5 C16 1.217(3) . ?
O6 C16 1.321(3) . ?
C16 C17 1.494(4) . ?
C17 C22 1.385(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.385(4) . ?
O3 C11' 1.367(3) . ?
O3 C14' 1.427(3) . ?
O4 C12' 1.365(3) . ?
O4 C15' 1.428(3) . ?
N2 C5' 1.338(3) . ?
N2 C1' 1.340(3) . ?
C1' C2' 1.378(4) . ?
C2' C3' 1.386(4) . ?
C3' C4' 1.397(4) . ?
C3' C6' 1.466(4) . ?
C4' C5' 1.374(4) . ?
C6' C7' 1.321(4) . ?
C7' C8' 1.470(4) . ?
C8' C9' 1.389(4) . ?
C8' C13' 1.398(4) . ?
C9' C10' 1.386(4) . ?
C10' C11' 1.387(4) . ?
C11' C12' 1.406(3) . ?
C12' C13' 1.372(3) . ?
O7 C16' 1.226(3) . ?
O8 C16' 1.307(3) . ?
C16' C17' 1.493(3) . ?
C17' C18' 1.387(3) . ?
C17' C22' 1.396(3) . ?
C18' C19' 1.385(3) . ?
C19' C20' 1.383(4) . ?
C20' C21' 1.380(4) . ?
C21' C22' 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C14 115.81(19) . . ?
C12 O2 C15 116.84(18) . . ?
C1 N1 C5 116.9(2) . . ?
N1 C1 C2 123.6(2) . . ?
C1 C2 C3 120.2(2) . . ?
C2 C3 C4 116.2(2) . . ?
C2 C3 C6 119.7(2) . . ?
C4 C3 C6 124.1(2) . . ?
C5 C4 C3 119.7(2) . . ?
N1 C5 C4 123.3(2) . . ?
C7 C6 C3 125.9(2) . . ?
C6 C7 C8 127.9(2) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 118.8(2) . . ?
C13 C8 C7 123.2(2) . . ?
C8 C9 C10 121.9(2) . . ?
C11 C10 C9 119.9(2) . . ?
O1 C11 C10 125.0(2) . . ?
O1 C11 C12 115.4(2) . . ?
C10 C11 C12 119.6(2) . . ?
O2 C12 C13 124.8(2) . . ?
O2 C12 C11 115.2(2) . . ?
C13 C12 C11 119.9(2) . . ?
C12 C13 C8 120.8(2) . . ?
O5 C16 O6 123.4(2) . . ?
O5 C16 C17 122.5(3) . . ?
O6 C16 C17 114.0(2) . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 C16 119.1(2) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 120.0(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 119.6(3) . . ?
C21 C22 C17 120.3(3) . . ?
C11' O3 C14' 117.1(2) . . ?
C12' O4 C15' 117.7(2) . . ?
C5' N2 C1' 118.2(2) . . ?
N2 C1' C2' 122.3(3) . . ?
C1' C2' C3' 120.1(3) . . ?
C2' C3' C4' 116.9(2) . . ?
C2' C3' C6' 120.5(3) . . ?
C4' C3' C6' 122.6(3) . . ?
C5' C4' C3' 119.9(3) . . ?
N2 C5' C4' 122.5(3) . . ?
C7' C6' C3' 125.0(3) . . ?
C6' C7' C8' 128.5(3) . . ?
C9' C8' C13' 118.3(2) . . ?
C9' C8' C7' 123.9(2) . . ?
C13' C8' C7' 117.8(2) . . ?
C10' C9' C8' 121.2(3) . . ?
C9' C10' C11' 119.9(2) . . ?
O3 C11' C10' 125.6(2) . . ?
O3 C11' C12' 114.9(2) . . ?
C10' C11' C12' 119.5(2) . . ?
O4 C12' C13' 125.1(2) . . ?
O4 C12' C11' 115.2(2) . . ?
C13' C12' C11' 119.7(2) . . ?
C12' C13' C8' 121.3(3) . . ?
O7 C16' O8 123.6(2) . . ?
O7 C16' C17' 122.0(2) . . ?
O8 C16' C17' 114.4(2) . . ?
C18' C17' C22' 119.1(2) . . ?
C18' C17' C16' 122.1(2) . . ?
C22' C17' C16' 118.8(2) . . ?
C19' C18' C17' 120.4(2) . . ?
C20' C19' C18' 120.2(2) . . ?
C21' C20' C19' 120.1(2) . . ?
C20' C21' C22' 120.0(2) . . ?
C21' C22' C17' 120.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 N1 1.09(4) 1.55(4) 2.619(3) 167(3) .
O8 H8 N2 1.13(3) 1.42(3) 2.551(3) 178(3) .

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_tt_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2494540'
loop_
_audit_author_name
_audit_author_address
l.g.Kuzmina
;kurnakov institute of general and inorganic chemistry RAS
Russia
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]quinolinium 4-methylbenzenesulfonate, benzene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H18 N O2), 2(C7 H7 O3 S), 0.5(C6 H6)'
_chemical_formula_sum            'C27.50 H26.50 N O5 S'
_chemical_formula_weight         483.06

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'

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

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

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

_cell_length_a                   12.0542(8)
_cell_length_b                   13.2014(9)
_cell_length_c                   16.6670(11)
_cell_angle_alpha                69.704(4)
_cell_angle_beta                 89.857(4)
_cell_angle_gamma                73.979(3)
_cell_volume                     2378.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    824
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      26.148

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19666
_diffrn_reflns_av_unetI/netI     0.2398
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11264
_reflns_number_gt                4792
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0552P)²+0.7795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     645
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2437
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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
S1 S 0.23191(15) 0.29483(13) 0.30598(10) 0.0365(4) Uani 1 1 d D . . . .
O11 O 0.2317(12) 0.2086(9) 0.3924(6) 0.018(3) Uiso 0.5 1 d D . P A 1
O12 O 0.3217(8) 0.3503(9) 0.3042(7) 0.036(3) Uiso 0.5 1 d D . P A 1
O13 O 0.1166(7) 0.3694(9) 0.2685(7) 0.038(3) Uiso 0.5 1 d D . P A 1
O14 O 0.2542(15) 0.2092(14) 0.3953(9) 0.031(7) Uiso 0.3 1 d D . P A 2
O15 O 0.2801(12) 0.3848(10) 0.2906(9) 0.037(4) Uiso 0.3 1 d D . P A 2
O16 O 0.0982(8) 0.3431(12) 0.2830(10) 0.032(5) Uiso 0.3 1 d D . P A 2
O17 O 0.1961(15) 0.2316(14) 0.3852(9) 0.018(6) Uiso 0.2 1 d D . P A 3
O18 O 0.3528(11) 0.3109(16) 0.3258(12) 0.026(6) Uiso 0.2 1 d D . P A 3
O19 O 0.1559(15) 0.4041(12) 0.2545(12) 0.047(7) Uiso 0.2 1 d D . P A 3
C1T C 0.2770(4) 0.2123(4) 0.2400(3) 0.0201(12) Uani 1 1 d . . . . .
C2T C 0.2509(5) 0.2651(5) 0.1515(3) 0.0269(13) Uani 1 1 d . . . . .
H2TA H 0.2113 0.3435 0.1267 0.032 Uiso 1 1 calc R U . . .
C3T C 0.2841(4) 0.2002(5) 0.0994(3) 0.0257(13) Uani 1 1 d . . . . .
H3TA H 0.2640 0.2350 0.0389 0.031 Uiso 1 1 calc R U . . .
C4T C 0.3461(4) 0.0859(4) 0.1344(3) 0.0245(13) Uani 1 1 d . . . . .
C5T C 0.3713(4) 0.0362(4) 0.2233(3) 0.0242(12) Uani 1 1 d . . . . .
H5TA H 0.4131 -0.0417 0.2484 0.029 Uiso 1 1 calc R U . . .
C6T C 0.3367(4) 0.0981(4) 0.2759(3) 0.0235(12) Uani 1 1 d . . . . .
H6TA H 0.3539 0.0624 0.3365 0.028 Uiso 1 1 calc R U . . .
C7T C 0.3838(5) 0.0192(5) 0.0761(4) 0.0379(16) Uani 1 1 d . . . . .
H7TA H 0.4682 -0.0147 0.0859 0.057 Uiso 1 1 calc R U . . .
H7TB H 0.3619 0.0698 0.0160 0.057 Uiso 1 1 calc R U . . .
H7TC H 0.3458 -0.0406 0.0888 0.057 Uiso 1 1 calc R U . . .
S2 S 0.38617(11) 0.75130(11) 0.43348(8) 0.0188(3) Uani 1 1 d . . . . .
O21 O 0.4412(3) 0.6448(3) 0.5031(2) 0.0237(8) Uani 1 1 d . . . . .
O22 O 0.4626(3) 0.8233(3) 0.4048(2) 0.0276(9) Uani 1 1 d . . . . .
O23 O 0.2737(3) 0.8132(3) 0.4525(2) 0.0288(9) Uani 1 1 d . . . . .
C1'T C 0.3515(4) 0.7169(4) 0.3446(3) 0.0174(11) Uani 1 1 d . . . . .
C2'T C 0.2768(4) 0.7985(4) 0.2733(3) 0.0242(13) Uani 1 1 d . . . . .
H2'B H 0.2409 0.8720 0.2736 0.029 Uiso 1 1 calc R U . . .
C3'T C 0.2550(4) 0.7724(5) 0.2024(4) 0.0274(13) Uani 1 1 d . . . . .
H3'A H 0.2043 0.8287 0.1545 0.033 Uiso 1 1 calc R U . . .
C4'T C 0.3062(5) 0.6646(5) 0.1999(3) 0.0252(13) Uani 1 1 d . . . . .
C5'T C 0.3773(4) 0.5845(4) 0.2724(3) 0.0257(13) Uani 1 1 d . . . . .
H5'B H 0.4112 0.5102 0.2727 0.031 Uiso 1 1 calc R U . . .
C6'T C 0.4006(4) 0.6078(4) 0.3435(3) 0.0226(12) Uani 1 1 d . . . . .
H6'B H 0.4497 0.5505 0.3917 0.027 Uiso 1 1 calc R U . . .
C7'T C 0.2866(5) 0.6369(6) 0.1215(4) 0.0423(17) Uani 1 1 d . . . . .
H7'B H 0.2649 0.5666 0.1389 0.063 Uiso 1 1 calc R U . . .
H7'C H 0.3580 0.6276 0.0931 0.063 Uiso 1 1 calc R U . . .
H7'D H 0.2241 0.6984 0.0815 0.063 Uiso 1 1 calc R U . . .
O1 O 0.3052(3) 0.8085(3) 0.8834(2) 0.0328(10) Uani 1 1 d . . . . .
O2 O 0.1345(3) 0.7254(3) 0.8873(2) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.2106(4) 0.3300(4) 0.4996(3) 0.0212(10) Uani 1 1 d . . . . .
H1 H 0.211(5) 0.288(5) 0.466(3) 0.041(18) Uiso 1 1 d . . . . .
C1 C 0.2951(4) 0.3786(4) 0.5006(3) 0.0193(11) Uani 1 1 d . . . . .
H1A H 0.3594 0.3654 0.4686 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2886(4) 0.4470(4) 0.5475(3) 0.0215(12) Uani 1 1 d . . . . .
H2A H 0.3493 0.4798 0.5480 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1950(4) 0.4695(4) 0.5944(3) 0.0174(11) Uani 1 1 d . . . . .
C4 C 0.1041(4) 0.4185(4) 0.5917(3) 0.0172(11) Uani 1 1 d . . . . .
C5 C 0.0016(4) 0.4342(4) 0.6350(3) 0.0196(12) Uani 1 1 d . . . . .
H5A H -0.0105 0.4821 0.6675 0.023 Uiso 1 1 calc R U . . .
C6 C -0.0796(4) 0.3802(4) 0.6299(3) 0.0204(12) Uani 1 1 d . . . . .
H6A H -0.1465 0.3905 0.6598 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0653(4) 0.3101(4) 0.5810(3) 0.0230(12) Uani 1 1 d . . . . .
H7A H -0.1223 0.2737 0.5782 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0301(4) 0.2945(4) 0.5376(3) 0.0222(12) Uani 1 1 d . . . . .
H8A H 0.0391 0.2482 0.5039 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1153(4) 0.3472(4) 0.5428(3) 0.0169(11) Uani 1 1 d . . . . .
C10 C 0.1907(4) 0.5368(4) 0.6476(3) 0.0206(12) Uani 1 1 d . . . . .
H10A H 0.1242 0.5501 0.6775 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2752(4) 0.5817(4) 0.6573(3) 0.0199(12) Uani 1 1 d . . . . .
H11A H 0.3382 0.5712 0.6237 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2815(4) 0.6448(4) 0.7134(3) 0.0160(11) Uani 1 1 d . . . . .
C13 C 0.3738(4) 0.6871(4) 0.7140(3) 0.0232(12) Uani 1 1 d . . . . .
H13A H 0.4311 0.6775 0.6759 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3859(4) 0.7442(4) 0.7695(3) 0.0235(12) Uani 1 1 d . . . . .
H14A H 0.4496 0.7738 0.7683 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3027(4) 0.7562(4) 0.8257(3) 0.0217(12) Uani 1 1 d . . . . .
C16 C 0.2090(4) 0.7121(4) 0.8266(3) 0.0201(12) Uani 1 1 d . . . . .
C17 C 0.1982(4) 0.6567(4) 0.7715(3) 0.0187(11) Uani 1 1 d . . . . .
H17A H 0.1347 0.6267 0.7728 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4026(5) 0.8509(5) 0.8874(4) 0.0348(15) Uani 1 1 d . . . . .
H18A H 0.3971 0.8804 0.9342 0.052 Uiso 1 1 calc R U . . .
H18B H 0.4017 0.9115 0.8327 0.052 Uiso 1 1 calc R U . . .
H18C H 0.4750 0.7895 0.8980 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0362(4) 0.6837(5) 0.8879(3) 0.0268(13) Uani 1 1 d . . . . .
H19A H -0.0155 0.7042 0.9289 0.040 Uiso 1 1 calc R U . . .
H19B H 0.0629 0.6012 0.9050 0.040 Uiso 1 1 calc R U . . .
H19C H -0.0059 0.7171 0.8302 0.040 Uiso 1 1 calc R U . . .
O3 O 0.2854(3) 1.4355(3) 0.9380(2) 0.0239(8) Uani 1 1 d . . . . .
O4 O 0.1003(3) 1.3904(3) 0.9065(2) 0.0267(9) Uani 1 1 d . . . . .
N2 N 0.2535(4) 0.9378(4) 0.5521(3) 0.0238(11) Uani 1 1 d . . . . .
H2 H 0.259(4) 0.904(4) 0.511(3) 0.021(14) Uiso 1 1 d . . . . .
C1' C 0.3341(5) 0.9867(4) 0.5585(3) 0.0273(13) Uani 1 1 d . . . . .
H1'A H 0.3981 0.9799 0.5253 0.033 Uiso 1 1 calc R U . . .
C2' C 0.3270(5) 1.0470(4) 0.6121(3) 0.0251(13) Uani 1 1 d . . . . .
H2'A H 0.3855 1.0817 0.6147 0.030 Uiso 1 1 calc R U . . .
C3' C 0.2351(5) 1.0579(4) 0.6629(3) 0.0224(12) Uani 1 1 d . . . . .
C4' C 0.1485(4) 1.0039(4) 0.6564(3) 0.0194(12) Uani 1 1 d . . . . .
C5' C 0.0491(4) 1.0071(4) 0.7032(3) 0.0255(13) Uani 1 1 d . . . . .
H5'A H 0.0374 1.0461 0.7423 0.031 Uiso 1 1 calc R U . . .
C6' C -0.0296(5) 0.9540(4) 0.6922(4) 0.0303(14) Uani 1 1 d . . . . .
H6'A H -0.0948 0.9560 0.7244 0.036 Uiso 1 1 calc R U . . .
C7' C -0.0153(5) 0.8968(4) 0.6341(3) 0.0281(13) Uani 1 1 d . . . . .
H7'A H -0.0718 0.8620 0.6267 0.034 Uiso 1 1 calc R U . . .
C8' C 0.0783(5) 0.8905(4) 0.5883(3) 0.0276(13) Uani 1 1 d . . . . .
H8'A H 0.0883 0.8504 0.5500 0.033 Uiso 1 1 calc R U . . .
C9' C 0.1596(4) 0.9442(4) 0.5987(3) 0.0211(12) Uani 1 1 d . . . . .
C10' C 0.2259(4) 1.1230(4) 0.7186(3) 0.0216(12) Uani 1 1 d . . . . .
H10B H 0.1584 1.1321 0.7481 0.026 Uiso 1 1 calc R U . . .
C11' C 0.3050(5) 1.1711(4) 0.7317(3) 0.0224(12) Uani 1 1 d . . . . .
H11B H 0.3732 1.1588 0.7034 0.027 Uiso 1 1 calc R U . . .
C12' C 0.2985(4) 1.2409(4) 0.7849(3) 0.0188(11) Uani 1 1 d . . . . .
C13' C 0.3972(4) 1.2696(4) 0.8008(3) 0.0222(12) Uani 1 1 d . . . . .
H13B H 0.4661 1.2450 0.7764 0.027 Uiso 1 1 calc R U . . .
C14' C 0.3966(4) 1.3343(4) 0.8523(3) 0.0237(12) Uani 1 1 d . . . . .
H14B H 0.4649 1.3521 0.8632 0.028 Uiso 1 1 calc R U . . .
C15' C 0.2961(5) 1.3719(4) 0.8872(3) 0.0208(12) Uani 1 1 d . . . . .
C16' C 0.1944(4) 1.3459(4) 0.8700(3) 0.0203(12) Uani 1 1 d . . . . .
C17' C 0.1964(4) 1.2804(4) 0.8217(3) 0.0194(11) Uani 1 1 d . . . . .
H17B H 0.1286 1.2609 0.8125 0.023 Uiso 1 1 calc R U . . .
C18' C 0.3844(5) 1.4657(5) 0.9552(4) 0.0325(14) Uani 1 1 d . . . . .
H18D H 0.3655 1.5116 0.9914 0.049 Uiso 1 1 calc R U . . .
H18E H 0.4082 1.5092 0.9009 0.049 Uiso 1 1 calc R U . . .
H18F H 0.4479 1.3971 0.9852 0.049 Uiso 1 1 calc R U . . .
C19' C -0.0091(4) 1.3786(5) 0.8834(4) 0.0337(14) Uani 1 1 d . . . . .
H19D H -0.0699 1.4155 0.9119 0.051 Uiso 1 1 calc R U . . .
H19E H -0.0038 1.2983 0.9017 0.051 Uiso 1 1 calc R U . . .
H19F H -0.0283 1.4140 0.8209 0.051 Uiso 1 1 calc R U . . .
C1S C 0.1029(6) 0.0061(5) -0.0342(4) 0.0473(18) Uani 1 1 d . . . . .
H1SA H 0.1736 0.0110 -0.0584 0.057 Uiso 1 1 calc R U . . .
C2S C 0.0624(6) 0.0635(5) 0.0203(4) 0.0479(18) Uani 1 1 d . . . . .
H2SA H 0.1055 0.1062 0.0347 0.057 Uiso 1 1 calc R U . . .
C3S C -0.0427(6) 0.0576(5) 0.0538(4) 0.0475(18) Uani 1 1 d . . . . .
H3SA H -0.0725 0.0980 0.0904 0.057 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
S1 O15 1.408(9) . ?
S1 O17 1.435(10) . ?
S1 O19 1.440(11) . ?
S1 O13 1.454(7) . ?
S1 O12 1.460(7) . ?
S1 O14 1.494(10) . ?
S1 O11 1.495(7) . ?
S1 O16 1.555(9) . ?
S1 O18 1.581(11) . ?
S1 C1T 1.787(5) . ?
C1T C6T 1.388(7) . ?
C1T C2T 1.389(7) . ?
C2T C3T 1.404(7) . ?
C3T C4T 1.395(7) . ?
C4T C5T 1.391(7) . ?
C4T C7T 1.515(7) . ?
C5T C6T 1.385(7) . ?
S2 O21 1.456(3) . ?
S2 O22 1.465(4) . ?
S2 O23 1.474(3) . ?
S2 C1'T 1.775(5) . ?
C1'T C2'T 1.402(7) . ?
C1'T C6'T 1.405(6) . ?
C2'T C3'T 1.384(7) . ?
C3'T C4'T 1.402(7) . ?
C4'T C5'T 1.389(7) . ?
C4'T C7'T 1.510(7) . ?
C5'T C6'T 1.372(7) . ?
O1 C15 1.369(6) . ?
O1 C18 1.444(6) . ?
O2 C16 1.376(6) . ?
O2 C19 1.438(6) . ?
N1 C1 1.348(6) . ?
N1 C9 1.362(6) . ?
C1 C2 1.372(7) . ?
C2 C3 1.394(7) . ?
C3 C4 1.444(7) . ?
C3 C10 1.449(7) . ?
C4 C9 1.423(7) . ?
C4 C5 1.431(7) . ?
C5 C6 1.380(7) . ?
C6 C7 1.409(7) . ?
C7 C8 1.362(7) . ?
C8 C9 1.409(7) . ?
C10 C11 1.347(7) . ?
C11 C12 1.467(7) . ?
C12 C13 1.377(7) . ?
C12 C17 1.408(6) . ?
C13 C14 1.410(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.384(7) . ?
O3 C15' 1.368(6) . ?
O3 C18' 1.417(6) . ?
O4 C16' 1.370(6) . ?
O4 C19' 1.439(6) . ?
N2 C1' 1.330(7) . ?
N2 C9' 1.370(6) . ?
C1' C2' 1.377(7) . ?
C2' C3' 1.398(7) . ?
C3' C4' 1.441(7) . ?
C3' C10' 1.454(7) . ?
C4' C9' 1.425(7) . ?
C4' C5' 1.427(7) . ?
C5' C6' 1.372(7) . ?
C6' C7' 1.404(7) . ?
C7' C8' 1.360(7) . ?
C8' C9' 1.401(7) . ?
C10' C11' 1.337(7) . ?
C11' C12' 1.472(7) . ?
C12' C13' 1.397(7) . ?
C12' C17' 1.424(7) . ?
C13' C14' 1.403(7) . ?
C14' C15' 1.385(7) . ?
C15' C16' 1.415(7) . ?
C16' C17' 1.367(7) . ?
C1S C3S 1.368(9) 2 ?
C1S C2S 1.381(8) . ?
C2S C3S 1.394(9) . ?
C3S C1S 1.369(9) 2 ?

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
O17 S1 O19 118.8(9) . . ?
O13 S1 O12 115.7(6) . . ?
O15 S1 O14 116.7(8) . . ?
O13 S1 O11 112.9(6) . . ?
O12 S1 O11 112.6(6) . . ?
O15 S1 O16 109.3(7) . . ?
O14 S1 O16 107.6(8) . . ?
O17 S1 O18 108.6(8) . . ?
O19 S1 O18 107.6(8) . . ?
O15 S1 C1T 114.7(6) . . ?
O17 S1 C1T 111.8(8) . . ?
O19 S1 C1T 109.5(9) . . ?
O13 S1 C1T 105.9(5) . . ?
O12 S1 C1T 104.8(5) . . ?
O14 S1 C1T 103.9(9) . . ?
O11 S1 C1T 103.5(6) . . ?
O16 S1 C1T 103.8(6) . . ?
O18 S1 C1T 98.5(7) . . ?
C6T C1T C2T 120.4(5) . . ?
C6T C1T S1 121.1(4) . . ?
C2T C1T S1 118.4(4) . . ?
C1T C2T C3T 118.7(5) . . ?
C4T C3T C2T 121.4(5) . . ?
C5T C4T C3T 118.1(5) . . ?
C5T C4T C7T 121.8(5) . . ?
C3T C4T C7T 120.1(5) . . ?
C6T C5T C4T 121.2(5) . . ?
C5T C6T C1T 120.0(5) . . ?
O21 S2 O22 113.3(2) . . ?
O21 S2 O23 112.9(2) . . ?
O22 S2 O23 111.8(2) . . ?
O21 S2 C1'T 106.7(2) . . ?
O22 S2 C1'T 106.8(2) . . ?
O23 S2 C1'T 104.7(2) . . ?
C2'T C1'T C6'T 118.6(5) . . ?
C2'T C1'T S2 120.9(4) . . ?
C6'T C1'T S2 120.5(4) . . ?
C3'T C2'T C1'T 120.4(5) . . ?
C2'T C3'T C4'T 121.2(5) . . ?
C5'T C4'T C3'T 117.2(5) . . ?
C5'T C4'T C7'T 121.3(5) . . ?
C3'T C4'T C7'T 121.6(5) . . ?
C6'T C5'T C4'T 122.9(5) . . ?
C5'T C6'T C1'T 119.6(5) . . ?
C15 O1 C18 117.7(4) . . ?
C16 O2 C19 115.7(4) . . ?
C1 N1 C9 122.6(5) . . ?
N1 C1 C2 120.3(5) . . ?
C1 C2 C3 121.6(5) . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 C10 121.8(5) . . ?
C4 C3 C10 120.6(4) . . ?
C9 C4 C5 116.7(5) . . ?
C9 C4 C3 118.7(4) . . ?
C5 C4 C3 124.6(5) . . ?
C6 C5 C4 120.4(5) . . ?
C5 C6 C7 121.2(5) . . ?
C8 C7 C6 120.1(5) . . ?
C7 C8 C9 119.9(5) . . ?
N1 C9 C8 119.1(5) . . ?
N1 C9 C4 119.2(5) . . ?
C8 C9 C4 121.7(5) . . ?
C11 C10 C3 124.0(5) . . ?
C10 C11 C12 127.8(5) . . ?
C13 C12 C17 118.8(5) . . ?
C13 C12 C11 120.1(5) . . ?
C17 C12 C11 120.9(4) . . ?
C12 C13 C14 122.0(5) . . ?
C15 C14 C13 118.5(5) . . ?
O1 C15 C14 124.2(5) . . ?
O1 C15 C16 115.7(5) . . ?
C14 C15 C16 120.0(5) . . ?
O2 C16 C17 124.5(5) . . ?
O2 C16 C15 114.7(4) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C12 119.9(5) . . ?
C15' O3 C18' 117.3(4) . . ?
C16' O4 C19' 117.0(4) . . ?
C1' N2 C9' 121.9(5) . . ?
N2 C1' C2' 121.4(5) . . ?
C1' C2' C3' 121.2(5) . . ?
C2' C3' C4' 117.2(5) . . ?
C2' C3' C10' 121.5(5) . . ?
C4' C3' C10' 121.3(5) . . ?
C9' C4' C5' 116.5(5) . . ?
C9' C4' C3' 119.1(5) . . ?
C5' C4' C3' 124.4(5) . . ?
C6' C5' C4' 120.4(5) . . ?
C5' C6' C7' 121.1(5) . . ?
C8' C7' C6' 120.9(5) . . ?
C7' C8' C9' 118.9(5) . . ?
N2 C9' C8' 118.5(5) . . ?
N2 C9' C4' 119.2(5) . . ?
C8' C9' C4' 122.3(5) . . ?
C11' C10' C3' 125.2(5) . . ?
C10' C11' C12' 127.5(5) . . ?
C13' C12' C17' 117.9(5) . . ?
C13' C12' C11' 118.9(5) . . ?
C17' C12' C11' 123.3(5) . . ?
C12' C13' C14' 121.3(5) . . ?
C15' C14' C13' 119.7(5) . . ?
O3 C15' C14' 124.7(5) . . ?
O3 C15' C16' 115.4(5) . . ?
C14' C15' C16' 119.9(5) . . ?
C17' C16' O4 125.7(5) . . ?
C17' C16' C15' 120.1(5) . . ?
O4 C16' C15' 114.1(4) . . ?
C16' C17' C12' 121.1(5) . . ?
C3S C1S C2S 120.9(6) 2 . ?
C1S C2S C3S 119.0(6) . . ?
C1S C3S C2S 120.1(6) 2 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O11 0.92(6) 1.84(6) 2.753(15) 171(5) .
N1 H1 O14 0.92(6) 1.80(6) 2.70(2) 163(5) .
N1 H1 O17 0.92(6) 1.77(6) 2.68(2) 169(5) .
N2 H2 O23 0.93(5) 1.76(5) 2.681(6) 167(4) .

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.081

