#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:45:48 +0300 (Sat, 06 May 2023) $
#$Revision: 283582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022721
loop_
_publ_author_name
'Shyshkina, Mariia O.'
'Lega, Dmitry A.'
'Shemchuk, Liudmyla M.'
'Starchikova, Irina L.'
'Shemchuk, Leonid A.'
_publ_section_title
;
 3,3'-(Phenyl-methyl-ene)bis-(1-ethyl-3,4-di-hydro-1H-2,1-benzo-thia-zine-2,2,4-trione):
 single-crystal X-ray diffraction study, quantum-chemical calculations and
 Hirshfeld surface analysis.
;
_journal_coeditor_code           EX2067
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              349
_journal_page_last               355
_journal_paper_doi               10.1107/S2056989023002505
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C27 H26 N2 O6 S2'
_chemical_formula_moiety         'C27 H26 N2 O6 S2'
_chemical_formula_sum            'C27 H26 N2 O6 S2'
_chemical_formula_weight         538.62
_chemical_name_systematic
3,3'-(Phenylmethylene)bis(1-ethyl-3,4-dihydro-1H-2,1-benzothiazine-2,2,4-trione)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.613(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7125(4)
_cell_length_b                   18.4040(6)
_cell_length_c                   12.8601(5)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8050
_cell_measurement_theta_min      3.6020
_cell_volume                     2627.09(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18007
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0785P)²+0.6422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                3493
_reflns_number_total             4617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2067sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022721.cif.'
_cod_database_code               2022721
_cod_database_fobs_code          2022721
_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.47793(6) 0.25767(4) 0.19434(5) 0.0472(2) Uani d 1 . .
S S2 0.83342(7) 0.29750(5) 0.12866(7) 0.0665(3) Uani d 1 . .
O O1 0.48791(18) 0.40259(12) -0.01080(16) 0.0681(6) Uani d 1 . .
O O2 0.39569(17) 0.21964(11) 0.10504(16) 0.0610(5) Uani d 1 . .
O O3 0.56091(17) 0.21663(11) 0.27821(17) 0.0641(6) Uani d 1 . .
O O4 0.8703(2) 0.48332(12) 0.2195(2) 0.0827(7) Uani d 1 . .
O O5 0.9255(2) 0.32588(15) 0.0899(2) 0.0863(7) Uani d 1 . .
O O6 0.7502(2) 0.24653(13) 0.0625(2) 0.0907(8) Uani d 1 . .
N N1 0.40691(19) 0.31205(12) 0.25327(17) 0.0504(6) Uani d 1 . .
N N2 0.8914(2) 0.26077(14) 0.2500(3) 0.0744(8) Uani d 1 . .
C C1 0.3308(2) 0.36578(15) 0.1862(2) 0.0524(7) Uani d 1 . .
C C2 0.2310(3) 0.39112(19) 0.2112(3) 0.0779(10) Uani d 1 . .
H H2 0.213177 0.372912 0.271679 0.093 Uiso calc 1 . .
C C3 0.1584(4) 0.4434(2) 0.1457(4) 0.1034(15) Uani d 1 . .
H H3 0.093015 0.461227 0.164150 0.124 Uiso calc 1 . .
C C4 0.1800(3) 0.4697(2) 0.0549(4) 0.1069(15) Uani d 1 . .
H H4 0.128496 0.503913 0.010587 0.128 Uiso calc 1 . .
C C5 0.2783(3) 0.44536(19) 0.0291(3) 0.0793(10) Uani d 1 . .
H H5 0.293003 0.463059 -0.033195 0.095 Uiso calc 1 . .
C C6 0.3566(2) 0.39430(15) 0.0952(2) 0.0521(7) Uani d 1 . .
C C7 0.3866(3) 0.28547(19) 0.3537(2) 0.0660(8) Uani d 1 . .
H H7A 0.364483 0.326257 0.391083 0.079 Uiso calc 1 . .
H H7B 0.461418 0.265607 0.402041 0.079 Uiso calc 1 . .
C C8 0.2902(3) 0.2284(2) 0.3336(3) 0.0770(10) Uani d 1 . .
H H8A 0.216782 0.246542 0.282656 0.115 Uiso calc 1 . .
H H8B 0.277153 0.216385 0.401607 0.115 Uiso calc 1 . .
H H8C 0.315178 0.185659 0.303806 0.115 Uiso calc 1 . .
C C9 0.4636(2) 0.37545(14) 0.0657(2) 0.0469(6) Uani d 1 . .
C C10 0.5535(2) 0.32026(13) 0.13538(19) 0.0414(6) Uani d 1 . .
H H10 0.582604 0.292278 0.084064 0.050 Uiso calc 1 . .
C C11 0.6668(2) 0.35335(13) 0.22011(19) 0.0396(6) Uani d 1 . .
H H11 0.703254 0.314563 0.272388 0.048 Uiso calc 1 . .
C C12 0.6416(2) 0.41570(13) 0.2868(2) 0.0421(6) Uani d 1 . .
C C13 0.6622(3) 0.40655(17) 0.3976(2) 0.0611(8) Uani d 1 . .
H H13 0.691505 0.362551 0.431097 0.073 Uiso calc 1 . .
C C14 0.6389(4) 0.4636(3) 0.4590(3) 0.0899(12) Uani d 1 . .
H H14 0.652657 0.457362 0.533779 0.108 Uiso calc 1 . .
C C15 0.5962(4) 0.5285(2) 0.4109(4) 0.0927(12) Uani d 1 . .
H H15 0.580782 0.566206 0.452748 0.111 Uiso calc 1 . .
C C16 0.5763(3) 0.53777(18) 0.3024(4) 0.0770(10) Uani d 1 . .
H H16 0.546752 0.581930 0.269590 0.092 Uiso calc 1 . .
C C17 0.5994(2) 0.48233(14) 0.2397(3) 0.0556(7) Uani d 1 . .
H H17 0.586499 0.489687 0.165310 0.067 Uiso calc 1 . .
C C18 0.7610(2) 0.37414(14) 0.1630(2) 0.0454(6) Uani d 1 . .
H H18 0.721111 0.401986 0.096348 0.054 Uiso calc 1 . .
C C19 0.8652(2) 0.41888(16) 0.2378(2) 0.0535(7) Uani d 1 . .
C C20 0.9511(2) 0.38141(19) 0.3282(2) 0.0616(8) Uani d 1 . .
C C21 1.0253(3) 0.4243(3) 0.4130(3) 0.0931(13) Uani d 1 . .
H H21 1.020907 0.474641 0.407315 0.112 Uiso calc 1 . .
C C22 1.1036(4) 0.3929(5) 0.5037(4) 0.136(2) Uani d 1 . .
H H22 1.152568 0.421830 0.559600 0.164 Uiso calc 1 . .
C C23 1.1103(4) 0.3193(5) 0.5125(5) 0.137(3) Uani d 1 . .
H H23 1.162666 0.298517 0.575744 0.165 Uiso calc 1 . .
C C24 1.0412(4) 0.2746(3) 0.4298(4) 0.1058(15) Uani d 1 . .
H H24 1.048072 0.224317 0.436921 0.127 Uiso calc 1 . .
C C25 0.9608(3) 0.3057(2) 0.3353(3) 0.0706(9) Uani d 1 . .
C C26A 0.8651(6) 0.18562(17) 0.2743(7) 0.103(2) Uani d 0.823(10) A 1
H H26A 0.782421 0.173685 0.232684 0.123 Uiso calc 0.823(10) A 1
H H26B 0.874295 0.181114 0.351686 0.123 Uiso calc 0.823(10) A 1
C C27A 0.9510(7) 0.1325(3) 0.2443(7) 0.156(4) Uani d 0.823(10) A 1
H H27A 0.948918 0.141105 0.170067 0.235 Uiso calc 0.823(10) A 1
H H27B 0.926259 0.083490 0.251111 0.235 Uiso calc 0.823(10) A 1
H H27C 1.031506 0.139747 0.292943 0.235 Uiso calc 0.823(10) A 1
C C26B 0.915(2) 0.1865(6) 0.220(2) 0.120(13) Uani d 0.177(10) A 2
H H26C 1.000208 0.174041 0.249165 0.144 Uiso calc 0.177(10) A 2
H H26D 0.886487 0.178665 0.141547 0.144 Uiso calc 0.177(10) A 2
C C27B 0.839(3) 0.1457(17) 0.279(3) 0.135(14) Uani d 0.177(10) A 2
H H27D 0.764720 0.130614 0.226797 0.202 Uiso calc 0.177(10) A 2
H H27E 0.823032 0.177321 0.332400 0.202 Uiso calc 0.177(10) A 2
H H27F 0.882787 0.103844 0.315959 0.202 Uiso calc 0.177(10) A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S1 N1 . . 111.18(12) ?
O2 S1 C10 . . 106.09(11) ?
O3 S1 O2 . . 118.32(13) ?
O3 S1 N1 . . 107.48(13) ?
O3 S1 C10 . . 111.02(12) ?
N1 S1 C10 . . 101.48(12) ?
O5 S2 N2 . . 110.81(15) ?
O5 S2 C18 . . 105.76(14) ?
O6 S2 O5 . . 118.91(15) ?
O6 S2 N2 . . 107.12(17) ?
O6 S2 C18 . . 112.50(13) ?
N2 S2 C18 . . 100.17(13) ?
C1 N1 S1 . . 117.23(18) ?
C1 N1 C7 . . 121.2(2) ?
C7 N1 S1 . . 116.9(2) ?
C25 N2 S2 . . 117.4(2) ?
C25 N2 C26A . . 119.7(4) ?
C25 N2 C26B . . 129.7(11) ?
C26A N2 S2 . . 122.6(4) ?
C26B N2 S2 . . 101.0(12) ?
C2 C1 N1 . . 120.3(3) ?
C2 C1 C6 . . 119.3(3) ?
C6 C1 N1 . . 120.4(2) ?
C1 C2 H2 . . 120.2 ?
C3 C2 C1 . . 119.6(3) ?
C3 C2 H2 . . 120.2 ?
C2 C3 H3 . . 119.2 ?
C4 C3 C2 . . 121.6(4) ?
C4 C3 H3 . . 119.2 ?
C3 C4 H4 . . 120.3 ?
C3 C4 C5 . . 119.5(3) ?
C5 C4 H4 . . 120.3 ?
C4 C5 H5 . . 119.6 ?
C4 C5 C6 . . 120.8(3) ?
C6 C5 H5 . . 119.6 ?
C1 C6 C9 . . 124.0(2) ?
C5 C6 C1 . . 119.1(3) ?
C5 C6 C9 . . 116.9(3) ?
N1 C7 H7A . . 108.8 ?
N1 C7 H7B . . 108.8 ?
N1 C7 C8 . . 113.9(3) ?
H7A C7 H7B . . 107.7 ?
C8 C7 H7A . . 108.8 ?
C8 C7 H7B . . 108.8 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O1 C9 C6 . . 123.7(2) ?
O1 C9 C10 . . 116.9(2) ?
C6 C9 C10 . . 119.5(2) ?
S1 C10 H10 . . 106.0 ?
C9 C10 S1 . . 109.84(16) ?
C9 C10 H10 . . 106.0 ?
C9 C10 C11 . . 115.2(2) ?
C11 C10 S1 . . 112.91(16) ?
C11 C10 H10 . . 106.0 ?
C10 C11 H11 . . 106.5 ?
C10 C11 C18 . . 110.02(19) ?
C12 C11 C10 . . 114.7(2) ?
C12 C11 H11 . . 106.5 ?
C12 C11 C18 . . 112.09(19) ?
C18 C11 H11 . . 106.5 ?
C13 C12 C11 . . 119.4(2) ?
C13 C12 C17 . . 118.7(3) ?
C17 C12 C11 . . 121.9(2) ?
C12 C13 H13 . . 120.2 ?
C12 C13 C14 . . 119.6(3) ?
C14 C13 H13 . . 120.2 ?
C13 C14 H14 . . 119.6 ?
C15 C14 C13 . . 120.9(4) ?
C15 C14 H14 . . 119.6 ?
C14 C15 H15 . . 120.1 ?
C16 C15 C14 . . 119.7(4) ?
C16 C15 H15 . . 120.1 ?
C15 C16 H16 . . 119.7 ?
C15 C16 C17 . . 120.6(3) ?
C17 C16 H16 . . 119.7 ?
C12 C17 H17 . . 119.7 ?
C16 C17 C12 . . 120.6(3) ?
C16 C17 H17 . . 119.7 ?
S2 C18 H18 . . 109.3 ?
C11 C18 S2 . . 112.95(17) ?
C11 C18 H18 . . 109.3 ?
C19 C18 S2 . . 103.61(17) ?
C19 C18 C11 . . 112.3(2) ?
C19 C18 H18 . . 109.3 ?
O4 C19 C18 . . 118.8(3) ?
O4 C19 C20 . . 123.8(3) ?
C20 C19 C18 . . 117.3(2) ?
C21 C20 C19 . . 117.2(3) ?
C25 C20 C19 . . 123.3(3) ?
C25 C20 C21 . . 119.5(3) ?
C20 C21 H21 . . 119.7 ?
C22 C21 C20 . . 120.7(5) ?
C22 C21 H21 . . 119.7 ?
C21 C22 H22 . . 120.0 ?
C23 C22 C21 . . 119.9(5) ?
C23 C22 H22 . . 120.0 ?
C22 C23 H23 . . 119.2 ?
C22 C23 C24 . . 121.7(5) ?
C24 C23 H23 . . 119.2 ?
C23 C24 H24 . . 120.4 ?
C23 C24 C25 . . 119.3(5) ?
C25 C24 H24 . . 120.4 ?
C20 C25 N2 . . 121.4(3) ?
C20 C25 C24 . . 118.9(4) ?
C24 C25 N2 . . 119.8(4) ?
N2 C26A H26A . . 109.6 ?
N2 C26A H26B . . 109.6 ?
N2 C26A C27A . . 110.3(4) ?
H26A C26A H26B . . 108.1 ?
C27A C26A H26A . . 109.6 ?
C27A C26A H26B . . 109.6 ?
C26A C27A H27A . . 109.5 ?
C26A C27A H27B . . 109.5 ?
C26A C27A H27C . . 109.5 ?
H27A C27A H27B . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
N2 C26B H26C . . 112.2 ?
N2 C26B H26D . . 112.2 ?
N2 C26B C27B . . 97.7(16) ?
H26C C26B H26D . . 109.8 ?
C27B C26B H26C . . 112.2 ?
C27B C26B H26D . . 112.2 ?
C26B C27B H27D . . 109.5 ?
C26B C27B H27E . . 109.5 ?
C26B C27B H27F . . 109.5 ?
H27D C27B H27E . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.4250(18) ?
S1 O3 . 1.4175(19) ?
S1 N1 . 1.634(2) ?
S1 C10 . 1.764(2) ?
S2 O5 . 1.424(2) ?
S2 O6 . 1.423(2) ?
S2 N2 . 1.636(3) ?
S2 C18 . 1.773(3) ?
O1 C9 . 1.215(3) ?
O4 C19 . 1.214(3) ?
N1 C1 . 1.423(3) ?
N1 C7 . 1.470(3) ?
N2 C25 . 1.407(4) ?
N2 C26A . 1.472(2) ?
N2 C26B . 1.471(2) ?
C1 C2 . 1.388(4) ?
C1 C6 . 1.401(4) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.379(5) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.361(6) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.371(5) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.396(4) ?
C6 C9 . 1.463(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C7 C8 . 1.503(4) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.530(3) ?
C10 H10 . 0.9800 ?
C10 C11 . 1.548(3) ?
C11 H11 . 0.9800 ?
C11 C12 . 1.517(3) ?
C11 C18 . 1.555(3) ?
C12 C13 . 1.377(4) ?
C12 C17 . 1.387(4) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.392(5) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.365(6) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.351(6) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.379(4) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9800 ?
C18 C19 . 1.531(4) ?
C19 C20 . 1.446(4) ?
C20 C21 . 1.401(4) ?
C20 C25 . 1.398(5) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.361(7) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.360(8) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.384(8) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.401(5) ?
C26A H26A . 0.9700 ?
C26A H26B . 0.9700 ?
C26A C27A . 1.538(2) ?
C27A H27A . 0.9600 ?
C27A H27B . 0.9600 ?
C27A H27C . 0.9600 ?
C26B H26C . 0.9700 ?
C26B H26D . 0.9700 ?
C26B C27B . 1.540(2) ?
C27B H27D . 0.9600 ?
C27B H27E . 0.9600 ?
C27B H27F . 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 N1 C1 C2 . . . . 151.3(2) ?
S1 N1 C1 C6 . . . . -29.5(3) ?
S1 N1 C7 C8 . . . . -73.9(3) ?
S1 C10 C11 C12 . . . . -81.3(2) ?
S1 C10 C11 C18 . . . . 151.25(17) ?
S2 N2 C25 C20 . . . . 19.5(4) ?
S2 N2 C25 C24 . . . . -160.7(3) ?
S2 N2 C26A C27A . . . . 85.8(6) ?
S2 N2 C26B C27B . . . . -122.2(18) ?
S2 C18 C19 O4 . . . . 131.0(3) ?
S2 C18 C19 C20 . . . . -50.2(3) ?
O1 C9 C10 S1 . . . . -152.2(2) ?
O1 C9 C10 C11 . . . . 79.0(3) ?
O2 S1 N1 C1 . . . . -57.6(2) ?
O2 S1 N1 C7 . . . . 98.5(2) ?
O2 S1 C10 C9 . . . . 63.6(2) ?
O2 S1 C10 C11 . . . . -166.28(17) ?
O3 S1 N1 C1 . . . . 171.43(19) ?
O3 S1 N1 C7 . . . . -32.4(2) ?
O3 S1 C10 C9 . . . . -166.63(17) ?
O3 S1 C10 C11 . . . . -36.5(2) ?
O4 C19 C20 C21 . . . . 16.1(4) ?
O4 C19 C20 C25 . . . . -165.5(3) ?
O5 S2 N2 C25 . . . . 59.5(3) ?
O5 S2 N2 C26A . . . . -125.8(3) ?
O5 S2 N2 C26B . . . . -87.0(10) ?
O5 S2 C18 C11 . . . . -173.21(18) ?
O5 S2 C18 C19 . . . . -51.5(2) ?
O6 S2 N2 C25 . . . . -169.3(2) ?
O6 S2 N2 C26A . . . . 5.4(3) ?
O6 S2 N2 C26B . . . . 44.2(10) ?
O6 S2 C18 C11 . . . . 55.4(2) ?
O6 S2 C18 C19 . . . . 177.18(19) ?
N1 S1 C10 C9 . . . . -52.65(19) ?
N1 S1 C10 C11 . . . . 77.47(19) ?
N1 C1 C2 C3 . . . . 179.7(3) ?
N1 C1 C6 C5 . . . . 178.1(3) ?
N1 C1 C6 C9 . . . . -3.6(4) ?
N2 S2 C18 C11 . . . . -58.0(2) ?
N2 S2 C18 C19 . . . . 63.7(2) ?
C1 N1 C7 C8 . . . . 81.3(4) ?
C1 C2 C3 C4 . . . . 1.9(7) ?
C1 C6 C9 O1 . . . . -176.9(3) ?
C1 C6 C9 C10 . . . . 1.3(4) ?
C2 C1 C6 C5 . . . . -2.7(4) ?
C2 C1 C6 C9 . . . . 175.6(3) ?
C2 C3 C4 C5 . . . . -2.0(7) ?
C3 C4 C5 C6 . . . . -0.3(7) ?
C4 C5 C6 C1 . . . . 2.6(5) ?
C4 C5 C6 C9 . . . . -175.7(3) ?
C5 C6 C9 O1 . . . . 1.4(4) ?
C5 C6 C9 C10 . . . . 179.5(3) ?
C6 C1 C2 C3 . . . . 0.5(5) ?
C6 C9 C10 S1 . . . . 29.5(3) ?
C6 C9 C10 C11 . . . . -99.3(3) ?
C7 N1 C1 C2 . . . . -3.8(4) ?
C7 N1 C1 C6 . . . . 175.4(3) ?
C9 C10 C11 C12 . . . . 46.0(3) ?
C9 C10 C11 C18 . . . . -81.4(3) ?
C10 S1 N1 C1 . . . . 54.8(2) ?
C10 S1 N1 C7 . . . . -149.0(2) ?
C10 C11 C12 C13 . . . . 112.5(3) ?
C10 C11 C12 C17 . . . . -68.2(3) ?
C10 C11 C18 S2 . . . . -73.1(2) ?
C10 C11 C18 C19 . . . . 170.1(2) ?
C11 C12 C13 C14 . . . . -179.8(3) ?
C11 C12 C17 C16 . . . . 179.4(3) ?
C11 C18 C19 O4 . . . . -106.9(3) ?
C11 C18 C19 C20 . . . . 72.0(3) ?
C12 C11 C18 S2 . . . . 157.98(17) ?
C12 C11 C18 C19 . . . . 41.3(3) ?
C12 C13 C14 C15 . . . . -0.1(5) ?
C13 C12 C17 C16 . . . . -1.2(4) ?
C13 C14 C15 C16 . . . . -0.1(6) ?
C14 C15 C16 C17 . . . . -0.3(6) ?
C15 C16 C17 C12 . . . . 1.0(5) ?
C17 C12 C13 C14 . . . . 0.8(4) ?
C18 S2 N2 C25 . . . . -51.8(2) ?
C18 S2 N2 C26A . . . . 122.9(3) ?
C18 S2 N2 C26B . . . . 161.7(10) ?
C18 C11 C12 C13 . . . . -121.1(2) ?
C18 C11 C12 C17 . . . . 58.2(3) ?
C18 C19 C20 C21 . . . . -162.7(3) ?
C18 C19 C20 C25 . . . . 15.8(4) ?
C19 C20 C21 C22 . . . . 176.3(4) ?
C19 C20 C25 N2 . . . . 4.1(5) ?
C19 C20 C25 C24 . . . . -175.7(3) ?
C20 C21 C22 C23 . . . . 0.0(7) ?
C21 C20 C25 N2 . . . . -177.5(3) ?
C21 C20 C25 C24 . . . . 2.8(5) ?
C21 C22 C23 C24 . . . . 1.7(9) ?
C22 C23 C24 C25 . . . . -1.1(8) ?
C23 C24 C25 N2 . . . . 179.1(4) ?
C23 C24 C25 C20 . . . . -1.2(5) ?
C25 N2 C26A C27A . . . . -99.6(6) ?
C25 N2 C26B C27B . . . . 97.3(19) ?
C25 C20 C21 C22 . . . . -2.2(5) ?
C26A N2 C25 C20 . . . . -155.3(3) ?
C26A N2 C25 C24 . . . . 24.4(5) ?
C26B N2 C25 C20 . . . . 154.8(14) ?
C26B N2 C25 C24 . . . . -25.5(14) ?
