#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:31:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243041
loop_
_publ_author_name
'Ito, Suguru'
'Nagai, Sayaka'
'Ubukata, Takashi'
'Tachikawa, Takashi'
_publ_section_title
;
 Multi-color mechanochromic luminescence of three polymorphic crystals of
 a donor--acceptor-type benzothiadiazole derivative
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5899
_journal_page_last               5907
_journal_paper_doi               10.1039/D1CE00445J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C31 H20 N4 S2'
_chemical_formula_sum            'C31 H20 N4 S2'
_chemical_formula_weight         512.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.132(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.6467(7)
_cell_length_b                   7.9281(2)
_cell_length_c                   20.2852(8)
_cell_measurement_reflns_used    20199
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.11
_cell_measurement_theta_min      4.19
_cell_volume                     2736.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         2.715
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.960
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0913P)²+2.0955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4712
_reflns_number_total             5026
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00445j2.cif
_cod_data_source_block           sna283_benzil_thiophene_take2
_cod_depositor_comments
'Adding full bibliography for 7243039--7243041.cif.'
_cod_database_code               7243041
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
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 0.46416(3) 1.09442(6) 0.17273(3) 0.02789(17) Uani 1 1 d . . . . .
S2 S 0.62616(3) 1.17244(7) 0.06486(3) 0.02839(17) Uani 1 1 d . . . . .
N1 N 0.41723(9) 0.4975(2) 0.20560(9) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.35078(10) 0.4712(2) 0.08687(9) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.43916(10) 0.8995(2) 0.17187(10) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.52399(11) 1.0832(2) 0.13392(10) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.34939(11) 0.4068(2) 0.19509(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.30914(12) 0.3928(2) 0.12105(11) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.41457(11) 0.5326(2) 0.13855(11) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.33471(12) 0.3409(2) 0.25666(10) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.39206(12) 0.2475(3) 0.31150(11) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.4411 0.2257 0.3092 0.029 Uiso 1 1 calc R U . . .
C6 C 0.37787(14) 0.1864(3) 0.36930(11) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.4172 0.1233 0.4064 0.034 Uiso 1 1 calc R U . . .
C7 C 0.30647(14) 0.2173(3) 0.37279(11) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.2970 0.1765 0.4126 0.034 Uiso 1 1 calc R U . . .
C8 C 0.24881(13) 0.3076(3) 0.31853(12) 0.0264(5) Uani 1 1 d . . . . .
H8 H 0.1995 0.3270 0.3207 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26284(12) 0.3701(3) 0.26087(11) 0.0224(4) Uani 1 1 d . . . . .
H9 H 0.2232 0.4331 0.2240 0.027 Uiso 1 1 calc R U . . .
C10 C 0.23215(11) 0.3180(2) 0.07605(11) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.19752(12) 0.1909(3) 0.10104(11) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.2238 0.1494 0.1489 0.028 Uiso 1 1 calc R U . . .
C12 C 0.12480(13) 0.1250(3) 0.05615(13) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.1020 0.0382 0.0736 0.034 Uiso 1 1 calc R U . . .
C13 C 0.08542(13) 0.1840(3) -0.01320(13) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.0355 0.1390 -0.0434 0.038 Uiso 1 1 calc R U . . .
C14 C 0.11900(13) 0.3092(3) -0.03869(13) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.0921 0.3503 -0.0866 0.039 Uiso 1 1 calc R U . . .
C15 C 0.19173(13) 0.3751(3) 0.00523(11) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.2145 0.4603 -0.0131 0.031 Uiso 1 1 calc R U . . .
C16 C 0.47269(11) 0.6375(3) 0.12493(10) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.47851(11) 0.8134(3) 0.13948(10) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.52738(11) 0.9199(3) 0.11765(10) 0.0192(4) Uani 1 1 d . . . . .
C19 C 0.57247(11) 0.8509(3) 0.08125(10) 0.0194(4) Uani 1 1 d . . . . .
C20 C 0.56684(12) 0.6789(3) 0.07079(11) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.5973 0.6273 0.0486 0.026 Uiso 1 1 calc R U . . .
C21 C 0.51755(12) 0.5749(3) 0.09171(11) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.5158 0.4573 0.0822 0.026 Uiso 1 1 calc R U . . .
C22 C 0.61934(11) 0.9562(3) 0.05497(11) 0.0208(4) Uani 1 1 d . . . . .
C23 C 0.66348(12) 0.8985(3) 0.01639(11) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.6681 0.7839 0.0050 0.026 Uiso 1 1 calc R U . . .
C24 C 0.69966(13) 1.0367(3) -0.00260(12) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.7317 1.0238 -0.0286 0.035 Uiso 1 1 calc R U . . .
C25 C 0.68453(13) 1.1881(3) 0.01946(12) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.7044 1.2918 0.0105 0.035 Uiso 1 1 calc R U . . .
C26 C 0.47694(12) 0.5576(3) 0.27219(11) 0.0208(4) Uani 1 1 d . . . . .
C27 C 0.45683(13) 0.6663(3) 0.31544(12) 0.0259(5) Uani 1 1 d . . . . .
H27 H 0.4035 0.6970 0.3026 0.031 Uiso 1 1 calc R U . . .
C28 C 0.51594(14) 0.7299(3) 0.37799(12) 0.0321(5) Uani 1 1 d . . . . .
H28 H 0.5030 0.8039 0.4083 0.039 Uiso 1 1 calc R U . . .
C29 C 0.59317(14) 0.6859(3) 0.39609(13) 0.0357(6) Uani 1 1 d . . . . .
H29 H 0.6332 0.7310 0.4386 0.043 Uiso 1 1 calc R U . . .
C30 C 0.61296(14) 0.5770(4) 0.35312(13) 0.0366(6) Uani 1 1 d . . . . .
H30 H 0.6663 0.5467 0.3662 0.044 Uiso 1 1 calc R U . . .
C31 C 0.55443(13) 0.5118(3) 0.29049(12) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.5675 0.4367 0.2606 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 S1 N3 101.36(9) . . ?
C25 S2 C22 92.45(10) . . ?
C3 N1 C1 106.91(16) . . ?
C3 N1 C26 124.51(16) . . ?
C1 N1 C26 128.41(16) . . ?
C3 N2 C2 106.07(16) . . ?
C17 N3 S1 106.08(14) . . ?
C18 N4 S1 106.55(14) . . ?
C2 C1 N1 105.26(16) . . ?
C2 C1 C4 133.15(18) . . ?
N1 C1 C4 121.52(17) . . ?
C1 C2 N2 110.02(17) . . ?
C1 C2 C10 131.59(18) . . ?
N2 C2 C10 118.34(17) . . ?
N2 C3 N1 111.73(17) . . ?
N2 C3 C16 123.50(18) . . ?
N1 C3 C16 124.61(17) . . ?
C9 C4 C5 118.66(18) . . ?
C9 C4 C1 120.45(18) . . ?
C5 C4 C1 120.89(18) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.15(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.11(19) . . ?
C15 C10 C2 119.07(18) . . ?
C11 C10 C2 122.83(18) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C16 C17 116.74(18) . . ?
C21 C16 C3 122.09(19) . . ?
C17 C16 C3 120.87(18) . . ?
N3 C17 C16 125.86(18) . . ?
N3 C17 C18 113.03(18) . . ?
C16 C17 C18 121.08(18) . . ?
N4 C18 C19 126.13(18) . . ?
N4 C18 C17 112.98(17) . . ?
C19 C18 C17 120.88(18) . . ?
C20 C19 C18 115.64(18) . . ?
C20 C19 C22 122.01(18) . . ?
C18 C19 C22 122.33(18) . . ?
C19 C20 C21 123.08(18) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C20 122.52(19) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C19 125.78(19) . . ?
C23 C22 S2 110.59(15) . . ?
C19 C22 S2 123.61(15) . . ?
C24 C23 C22 110.29(19) . . ?
C24 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
C25 C24 C23 114.14(19) . . ?
C25 C24 H24 122.9 . . ?
C23 C24 H24 122.9 . . ?
C24 C25 S2 112.52(17) . . ?
C24 C25 H25 123.7 . . ?
S2 C25 H25 123.7 . . ?
C31 C26 C27 121.04(19) . . ?
C31 C26 N1 119.19(18) . . ?
C27 C26 N1 119.70(18) . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.3(2) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
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 N4 1.6095(18) . ?
S1 N3 1.6118(18) . ?
S2 C25 1.693(2) . ?
S2 C22 1.724(2) . ?
N1 C3 1.369(3) . ?
N1 C1 1.394(2) . ?
N1 C26 1.436(3) . ?
N2 C3 1.316(3) . ?
N2 C2 1.382(2) . ?
N3 C17 1.353(3) . ?
N4 C18 1.344(3) . ?
C1 C2 1.382(3) . ?
C1 C4 1.479(3) . ?
C2 C10 1.475(3) . ?
C3 C16 1.479(3) . ?
C4 C9 1.397(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.397(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.364(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.438(3) . ?
C18 C19 1.435(3) . ?
C19 C20 1.378(3) . ?
C19 C22 1.458(3) . ?
C20 C21 1.422(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.424(3) . ?
C23 C24 1.420(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.385(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 -0.08(16) . . . . ?
N3 S1 N4 C18 0.09(16) . . . . ?
C3 N1 C1 C2 -0.2(2) . . . . ?
C26 N1 C1 C2 175.18(18) . . . . ?
C3 N1 C1 C4 177.16(17) . . . . ?
C26 N1 C1 C4 -7.5(3) . . . . ?
N1 C1 C2 N2 0.4(2) . . . . ?
C4 C1 C2 N2 -176.5(2) . . . . ?
N1 C1 C2 C10 -176.90(19) . . . . ?
C4 C1 C2 C10 6.2(4) . . . . ?
C3 N2 C2 C1 -0.4(2) . . . . ?
C3 N2 C2 C10 177.26(17) . . . . ?
C2 N2 C3 N1 0.3(2) . . . . ?
C2 N2 C3 C16 -175.33(18) . . . . ?
C1 N1 C3 N2 -0.1(2) . . . . ?
C26 N1 C3 N2 -175.67(17) . . . . ?
C1 N1 C3 C16 175.50(18) . . . . ?
C26 N1 C3 C16 -0.1(3) . . . . ?
C2 C1 C4 C9 -53.4(3) . . . . ?
N1 C1 C4 C9 130.1(2) . . . . ?
C2 C1 C4 C5 126.2(2) . . . . ?
N1 C1 C4 C5 -50.3(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C1 C4 C5 C6 179.86(19) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C5 C4 C9 C8 0.1(3) . . . . ?
C1 C4 C9 C8 179.70(18) . . . . ?
C1 C2 C10 C15 155.4(2) . . . . ?
N2 C2 C10 C15 -21.7(3) . . . . ?
C1 C2 C10 C11 -25.0(3) . . . . ?
N2 C2 C10 C11 157.96(19) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C2 C10 C11 C12 -179.95(19) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C2 C10 C15 C14 -179.5(2) . . . . ?
N2 C3 C16 C21 -66.3(3) . . . . ?
N1 C3 C16 C21 118.7(2) . . . . ?
N2 C3 C16 C17 107.3(2) . . . . ?
N1 C3 C16 C17 -67.8(3) . . . . ?
S1 N3 C17 C16 -178.00(17) . . . . ?
S1 N3 C17 C18 0.0(2) . . . . ?
C21 C16 C17 N3 -179.95(19) . . . . ?
C3 C16 C17 N3 6.1(3) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C3 C16 C17 C18 -171.75(18) . . . . ?
S1 N4 C18 C19 178.78(16) . . . . ?
S1 N4 C18 C17 -0.1(2) . . . . ?
N3 C17 C18 N4 0.0(2) . . . . ?
C16 C17 C18 N4 178.16(18) . . . . ?
N3 C17 C18 C19 -178.90(17) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
N4 C18 C19 C20 179.7(2) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
N4 C18 C19 C22 -2.1(3) . . . . ?
C17 C18 C19 C22 176.68(17) . . . . ?
C18 C19 C20 C21 2.4(3) . . . . ?
C22 C19 C20 C21 -175.79(19) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C3 C16 C21 C20 172.49(19) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C20 C19 C22 C23 0.3(3) . . . . ?
C18 C19 C22 C23 -177.80(19) . . . . ?
C20 C19 C22 S2 178.36(16) . . . . ?
C18 C19 C22 S2 0.3(3) . . . . ?
C25 S2 C22 C23 0.35(16) . . . . ?
C25 S2 C22 C19 -178.00(17) . . . . ?
C19 C22 C23 C24 178.08(19) . . . . ?
S2 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 S2 0.3(3) . . . . ?
C22 S2 C25 C24 -0.40(18) . . . . ?
C3 N1 C26 C31 -61.2(3) . . . . ?
C1 N1 C26 C31 124.2(2) . . . . ?
C3 N1 C26 C27 115.9(2) . . . . ?
C1 N1 C26 C27 -58.7(3) . . . . ?
C31 C26 C27 C28 0.1(3) . . . . ?
N1 C26 C27 C28 -176.88(19) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
N1 C26 C31 C30 176.6(2) . . . . ?
C29 C30 C31 C26 0.1(4) . . . . ?
