#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:31:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243039.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_7243039
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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                112.8095(11)
_cell_angle_beta                 91.4574(11)
_cell_angle_gamma                109.9161(12)
_cell_formula_units_Z            2
_cell_length_a                   10.49993(15)
_cell_length_b                   11.00975(13)
_cell_length_c                   12.68737(15)
_cell_measurement_reflns_used    17698
_cell_measurement_temperature    223
_cell_measurement_theta_max      76.14
_cell_measurement_theta_min      3.86
_cell_volume                     1249.96(3)
_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      223
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.844
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.741
_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    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0512P)²+0.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4185
_reflns_number_total             4555
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00445j2.cif
_cod_data_source_block           sna283benzil_thiophene_toluene
_cod_depositor_comments
'Adding full bibliography for 7243039--7243041.cif.'
_cod_database_code               7243039
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-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 0.29301(4) 0.44051(5) 0.58334(4) 0.03964(13) Uani 1 1 d . . . . .
S2 S 0.82088(5) 0.88360(5) 0.92137(4) 0.04330(14) Uani 1 1 d . . . . .
N1 N 0.27125(13) 0.76999(14) 0.44288(11) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.44087(13) 0.76984(14) 0.34132(11) 0.0329(3) Uani 1 1 d . . . . .
N3 N 0.30541(13) 0.54156(15) 0.51683(12) 0.0349(3) Uani 1 1 d . . . . .
N4 N 0.43797(14) 0.52341(15) 0.67216(12) 0.0351(3) Uani 1 1 d . . . . .
C1 C 0.22174(16) 0.76035(17) 0.33590(12) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.32905(16) 0.76181(17) 0.27547(13) 0.0314(3) Uani 1 1 d . . . . .
C3 C 0.40296(15) 0.77340(16) 0.44009(13) 0.0298(3) Uani 1 1 d . . . . .
C4 C 0.20695(16) 0.78917(17) 0.54345(13) 0.0301(3) Uani 1 1 d . . . . .
C5 C 0.07822(17) 0.6918(2) 0.53688(15) 0.0380(4) Uani 1 1 d . . . . .
H5 H 0.0303 0.6141 0.4658 0.046 Uiso 1 1 calc R U . . .
C6 C 0.02134(19) 0.7106(2) 0.63649(16) 0.0480(5) Uani 1 1 d . . . . .
H6 H -0.0667 0.6463 0.6327 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0930(2) 0.8229(2) 0.74118(16) 0.0491(5) Uani 1 1 d . . . . .
H7 H 0.0543 0.8337 0.8087 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2212(2) 0.9195(2) 0.74739(15) 0.0453(4) Uani 1 1 d . . . . .
H8 H 0.2698 0.9956 0.8190 0.054 Uiso 1 1 calc R U . . .
C9 C 0.27840(17) 0.90419(18) 0.64781(14) 0.0363(4) Uani 1 1 d . . . . .
H9 H 0.3646 0.9711 0.6511 0.044 Uiso 1 1 calc R U . . .
C10 C 0.08007(16) 0.74895(18) 0.30471(14) 0.0337(3) Uani 1 1 d . . . . .
C11 C -0.0138(2) 0.6242(2) 0.21672(17) 0.0501(5) Uani 1 1 d . . . . .
H11 H 0.0122 0.5465 0.1787 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1454(2) 0.6141(3) 0.1851(2) 0.0666(7) Uani 1 1 d . . . . .
H12 H -0.2081 0.5300 0.1251 0.080 Uiso 1 1 calc R U . . .
C13 C -0.1848(2) 0.7267(3) 0.2410(2) 0.0710(8) Uani 1 1 d . . . . .
H13 H -0.2745 0.7192 0.2195 0.085 Uiso 1 1 calc R U . . .
C14 C -0.0933(2) 0.8495(3) 0.3279(2) 0.0603(6) Uani 1 1 d . . . . .
H14 H -0.1202 0.9266 0.3656 0.072 Uiso 1 1 calc R U . . .
C15 C 0.03858(19) 0.8610(2) 0.36068(16) 0.0430(4) Uani 1 1 d . . . . .
H15 H 0.1003 0.9453 0.4213 0.052 Uiso 1 1 calc R U . . .
C16 C 0.34014(18) 0.75937(18) 0.15880(14) 0.0361(4) Uani 1 1 d . . . . .
C17 C 0.4435(2) 0.7233(3) 0.10452(17) 0.0557(5) Uani 1 1 d . . . . .
H17 H 0.5016 0.6967 0.1409 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4623(2) 0.7259(3) -0.00247(19) 0.0689(7) Uani 1 1 d . . . . .
H18 H 0.5324 0.7007 -0.0382 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3781(3) 0.7654(3) -0.05635(19) 0.0686(7) Uani 1 1 d . . . . .
H19 H 0.3930 0.7713 -0.1273 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2724(3) 0.7961(3) -0.00587(19) 0.0759(8) Uani 1 1 d . . . . .
H20 H 0.2120 0.8186 -0.0442 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2540(3) 0.7943(2) 0.10161(17) 0.0583(6) Uani 1 1 d . . . . .
H21 H 0.1820 0.8170 0.1359 0.070 Uiso 1 1 calc R U . . .
C22 C 0.48335(15) 0.76564(17) 0.53223(13) 0.0305(3) Uani 1 1 d . . . . .
C23 C 0.42871(15) 0.64949(16) 0.56402(13) 0.0288(3) Uani 1 1 d . . . . .
C24 C 0.50606(16) 0.63870(17) 0.65227(13) 0.0293(3) Uani 1 1 d . . . . .
C25 C 0.64060(16) 0.74328(17) 0.71048(13) 0.0310(3) Uani 1 1 d . . . . .
C26 C 0.68975(17) 0.85163(18) 0.67534(15) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.7785 0.9215 0.7106 0.044 Uiso 1 1 calc R U . . .
C27 C 0.61288(17) 0.86304(18) 0.58848(14) 0.0360(4) Uani 1 1 d . . . . .
H27 H 0.6523 0.9402 0.5689 0.043 Uiso 1 1 calc R U . . .
C28 C 0.71800(16) 0.73277(18) 0.80205(13) 0.0323(3) Uani 1 1 d . . . . .
C29 C 0.72000(18) 0.60995(19) 0.80974(14) 0.0378(4) Uani 1 1 d . . . . .
H29 H 0.6714 0.5165 0.7533 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8056(2) 0.6459(2) 0.91455(16) 0.0469(4) Uani 1 1 d . . . . .
H30 H 0.8192 0.5774 0.9353 0.056 Uiso 1 1 calc R U . . .
C31 C 0.86568(19) 0.7874(2) 0.98159(16) 0.0463(4) Uani 1 1 d . . . . .
H31 H 0.9253 0.8278 1.0532 0.056 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 101.41(7) . . ?
C31 S2 C28 92.36(9) . . ?
C3 N1 C1 106.82(12) . . ?
C3 N1 C4 124.75(12) . . ?
C1 N1 C4 128.10(12) . . ?
C3 N2 C2 105.82(13) . . ?
C23 N3 S1 106.02(11) . . ?
C24 N4 S1 106.19(11) . . ?
C2 C1 N1 105.18(13) . . ?
C2 C1 C10 132.24(14) . . ?
N1 C1 C10 122.56(13) . . ?
C1 C2 N2 110.41(13) . . ?
C1 C2 C16 130.44(15) . . ?
N2 C2 C16 119.14(14) . . ?
N2 C3 N1 111.76(13) . . ?
N2 C3 C22 125.09(14) . . ?
N1 C3 C22 122.82(13) . . ?
C5 C4 C9 120.90(15) . . ?
C5 C4 N1 120.51(14) . . ?
C9 C4 N1 118.56(14) . . ?
C6 C5 C4 119.04(17) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 120.44(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.33(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.99(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 119.27(16) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C15 C10 C11 118.86(16) . . ?
C15 C10 C1 121.30(15) . . ?
C11 C10 C1 119.84(16) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.84(19) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 118.09(17) . . ?
C21 C16 C2 123.08(16) . . ?
C17 C16 C2 118.81(16) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.61(19) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 116.73(14) . . ?
C27 C22 C3 123.27(14) . . ?
C23 C22 C3 119.96(14) . . ?
N3 C23 C22 125.63(14) . . ?
N3 C23 C24 113.47(14) . . ?
C22 C23 C24 120.90(14) . . ?
N4 C24 C25 126.11(14) . . ?
N4 C24 C23 112.90(14) . . ?
C25 C24 C23 120.99(14) . . ?
C26 C25 C24 115.93(14) . . ?
C26 C25 C28 123.43(15) . . ?
C24 C25 C28 120.63(14) . . ?
C25 C26 C27 123.14(15) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C22 C27 C26 122.28(15) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C25 128.39(15) . . ?
C29 C28 S2 110.97(12) . . ?
C25 C28 S2 120.64(12) . . ?
C28 C29 C30 110.71(16) . . ?
C28 C29 H29 124.6 . . ?
C30 C29 H29 124.6 . . ?
C31 C30 C29 113.89(17) . . ?
C31 C30 H30 123.1 . . ?
C29 C30 H30 123.1 . . ?
C30 C31 S2 112.07(14) . . ?
C30 C31 H31 124.0 . . ?
S2 C31 H31 124.0 . . ?
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 1.6089(14) . ?
S1 N3 1.6128(14) . ?
S2 C31 1.696(2) . ?
S2 C28 1.7210(17) . ?
N1 C3 1.3724(19) . ?
N1 C1 1.3922(19) . ?
N1 C4 1.4355(19) . ?
N2 C3 1.315(2) . ?
N2 C2 1.381(2) . ?
N3 C23 1.344(2) . ?
N4 C24 1.351(2) . ?
C1 C2 1.378(2) . ?
C1 C10 1.480(2) . ?
C2 C16 1.478(2) . ?
C3 C22 1.471(2) . ?
C4 C5 1.386(2) . ?
C4 C9 1.386(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C15 1.385(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.368(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C21 1.383(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.372(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.368(2) . ?
C22 C23 1.428(2) . ?
C23 C24 1.432(2) . ?
C24 C25 1.431(2) . ?
C25 C26 1.376(2) . ?
C25 C28 1.464(2) . ?
C26 C27 1.419(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.400(2) . ?
C29 C30 1.422(2) . ?
C29 H29 0.9400 . ?
C30 C31 1.351(3) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
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 C23 -0.35(12) . . . . ?
N3 S1 N4 C24 -0.41(12) . . . . ?
C3 N1 C1 C2 -1.34(17) . . . . ?
C4 N1 C1 C2 172.16(14) . . . . ?
C3 N1 C1 C10 177.73(14) . . . . ?
C4 N1 C1 C10 -8.8(2) . . . . ?
N1 C1 C2 N2 0.89(18) . . . . ?
C10 C1 C2 N2 -178.04(16) . . . . ?
N1 C1 C2 C16 -177.63(16) . . . . ?
C10 C1 C2 C16 3.4(3) . . . . ?
C3 N2 C2 C1 -0.07(18) . . . . ?
C3 N2 C2 C16 178.64(14) . . . . ?
C2 N2 C3 N1 -0.82(17) . . . . ?
C2 N2 C3 C22 172.67(15) . . . . ?
C1 N1 C3 N2 1.39(17) . . . . ?
C4 N1 C3 N2 -172.38(14) . . . . ?
C1 N1 C3 C22 -172.27(14) . . . . ?
C4 N1 C3 C22 14.0(2) . . . . ?
C3 N1 C4 C5 -128.89(17) . . . . ?
C1 N1 C4 C5 58.7(2) . . . . ?
C3 N1 C4 C9 48.9(2) . . . . ?
C1 N1 C4 C9 -123.52(17) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
N1 C4 C5 C6 177.64(15) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C5 C4 C9 C8 1.6(2) . . . . ?
N1 C4 C9 C8 -176.16(14) . . . . ?
C7 C8 C9 C4 -1.7(3) . . . . ?
C2 C1 C10 C15 -113.8(2) . . . . ?
N1 C1 C10 C15 67.5(2) . . . . ?
C2 C1 C10 C11 65.6(2) . . . . ?
N1 C1 C10 C11 -113.18(18) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C1 C10 C11 C12 -178.34(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C1 C10 C15 C14 178.17(16) . . . . ?
C1 C2 C16 C21 18.5(3) . . . . ?
N2 C2 C16 C21 -159.89(18) . . . . ?
C1 C2 C16 C17 -162.84(19) . . . . ?
N2 C2 C16 C17 18.7(2) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C2 C16 C17 C18 -177.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 -2.8(4) . . . . ?
C18 C19 C20 C21 3.1(4) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C2 C16 C21 C20 177.2(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
N2 C3 C22 C27 60.1(2) . . . . ?
N1 C3 C22 C27 -127.07(17) . . . . ?
N2 C3 C22 C23 -117.60(17) . . . . ?
N1 C3 C22 C23 55.2(2) . . . . ?
S1 N3 C23 C22 -179.58(12) . . . . ?
S1 N3 C23 C24 0.98(16) . . . . ?
C27 C22 C23 N3 -178.21(15) . . . . ?
C3 C22 C23 N3 -0.3(2) . . . . ?
C27 C22 C23 C24 1.2(2) . . . . ?
C3 C22 C23 C24 179.07(13) . . . . ?
S1 N4 C24 C25 -179.37(13) . . . . ?
S1 N4 C24 C23 1.02(16) . . . . ?
N3 C23 C24 N4 -1.37(19) . . . . ?
C22 C23 C24 N4 179.17(13) . . . . ?
N3 C23 C24 C25 178.99(13) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
N4 C24 C25 C26 179.72(15) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
N4 C24 C25 C28 -0.7(2) . . . . ?
C23 C24 C25 C28 178.92(14) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C28 C25 C26 C27 -178.45(15) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C3 C22 C27 C26 -178.56(15) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C26 C25 C28 C29 -145.42(18) . . . . ?
C24 C25 C28 C29 35.0(2) . . . . ?
C26 C25 C28 S2 35.9(2) . . . . ?
C24 C25 C28 S2 -143.67(13) . . . . ?
C31 S2 C28 C29 -0.33(13) . . . . ?
C31 S2 C28 C25 178.53(13) . . . . ?
C25 C28 C29 C30 -178.23(16) . . . . ?
S2 C28 C29 C30 0.53(19) . . . . ?
C28 C29 C30 C31 -0.5(2) . . . . ?
C29 C30 C31 S2 0.3(2) . . . . ?
C28 S2 C31 C30 0.04(15) . . . . ?
