#------------------------------------------------------------------------------
#$Date: 2022-08-19 04:55:46 +0300 (Fri, 19 Aug 2022) $
#$Revision: 277319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567501.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_1567501
loop_
_publ_author_name
'Shank, Nathaniel'
'Stadler, Andrea L.'
'Barrett, Sean P.'
'Padgett, Clifford W.'
_publ_section_title
;
 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium
 iodide monohydrate
;
_journal_coeditor_code           HB4408
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x220797
_journal_paper_doi               10.1107/S2414314622007970
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C24 H25 N2 S +, I -, H2 O'
_chemical_formula_moiety         'C24 H25 N2 S +, I -, H2 O'
_chemical_formula_sum            'C24 H27 I N2 O S'
_chemical_formula_weight         518.43
_chemical_name_common
;
4-Hexenylthiazole orange iodide monohydrate
;
_chemical_name_systematic
'1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                95.810(12)
_cell_angle_beta                 105.762(12)
_cell_angle_gamma                110.651(14)
_cell_formula_units_Z            2
_cell_length_a                   8.4780(11)
_cell_length_b                   10.5773(17)
_cell_length_c                   14.5191(19)
_cell_measurement_reflns_used    644
_cell_measurement_temperature    170.1(5)
_cell_measurement_theta_max      21.0620
_cell_measurement_theta_min      2.1130
_cell_volume                     1144.1(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6581
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       'rect. prism'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0601
_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)+(0.0622P)²+0.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                2249
_reflns_number_total             4189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb4408sup1.cif
_cod_data_source_block           I
_cod_database_code               1567501
_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.
;
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I I1 0.04034(9) 0.55965(6) 0.30846(5) 0.0920(3) Uani d 1 . .
S S1 0.7927(3) 0.81364(17) 0.36094(14) 0.0577(5) Uani d 1 . .
N N2 0.8314(7) 1.0670(5) 0.3757(4) 0.0495(14) Uani d 1 . .
N N1 0.6019(8) 0.6852(5) 0.6841(5) 0.0579(15) Uani d 1 . .
C C23 0.8637(9) 1.0327(7) 0.2901(5) 0.0511(17) Uani d 1 . .
C C4 0.6594(9) 0.9170(7) 0.6522(5) 0.0498(17) Uani d 1 . .
C C16 0.7461(9) 0.9748(7) 0.5082(5) 0.0537(17) Uani d 1 . .
H H16 0.746994 1.060734 0.530348 0.064 Uiso calc 1 . .
C C3 0.7026(9) 0.8785(6) 0.5662(5) 0.0486(17) Uani d 1 . .
C C17 0.7876(8) 0.9617(6) 0.4235(5) 0.0467(16) Uani d 1 . .
C C9 0.6078(9) 0.8171(7) 0.7091(5) 0.0549(18) Uani d 1 . .
C C2 0.6923(9) 0.7436(7) 0.5470(5) 0.0559(18) Uani d 1 . .
H H2 0.716781 0.713601 0.492143 0.067 Uiso calc 1 . .
C C1 0.6479(9) 0.6548(7) 0.6053(5) 0.0590(19) Uani d 1 . .
H H1 0.649126 0.567645 0.590268 0.071 Uiso calc 1 . .
C C18 0.8509(9) 0.8971(7) 0.2716(5) 0.0544(18) Uani d 1 . .
C C22 0.9072(10) 1.1178(8) 0.2252(6) 0.066(2) Uani d 1 . .
H H22 0.918042 1.209023 0.236988 0.080 Uiso calc 1 . .
C C10 0.5465(10) 0.5769(7) 0.7392(6) 0.067(2) Uani d 1 . .
H H10A 0.515625 0.487592 0.698316 0.080 Uiso calc 1 . .
H H10B 0.439612 0.576184 0.751890 0.080 Uiso calc 1 . .
C C5 0.6653(10) 1.0472(7) 0.6860(5) 0.0609(19) Uani d 1 . .
H H5 0.701850 1.115918 0.652057 0.073 Uiso calc 1 . .
C C11 0.6831(11) 0.5937(7) 0.8340(6) 0.066(2) Uani d 1 . .
H H11A 0.705991 0.678282 0.878000 0.079 Uiso calc 1 . .
H H11B 0.793698 0.601946 0.822871 0.079 Uiso calc 1 . .
C C6 0.6208(11) 1.0797(8) 0.7658(6) 0.072(2) Uani d 1 . .
H H6 0.624418 1.167804 0.783995 0.086 Uiso calc 1 . .
C C24 0.8400(10) 1.2008(7) 0.4111(6) 0.064(2) Uani d 1 . .
H H24A 0.927482 1.239531 0.475373 0.096 Uiso calc 1 . .
H H24B 0.725376 1.193066 0.414159 0.096 Uiso calc 1 . .
H H24C 0.872977 1.259910 0.367520 0.096 Uiso calc 1 . .
C C8 0.5616(11) 0.8527(8) 0.7912(6) 0.071(2) Uani d 1 . .
H H8 0.524265 0.786504 0.826843 0.085 Uiso calc 1 . .
O O1 0.2316(12) 0.5102(8) 0.5443(7) 0.138(3) Uani d 1 . .
H H1A 0.291275 0.581291 0.590880 0.207 Uiso d 1 . .
H H1B 0.192515 0.534755 0.491739 0.207 Uiso d 1 . .
C C19 0.8832(11) 0.8450(8) 0.1895(6) 0.073(2) Uani d 1 . .
H H19 0.877847 0.755232 0.177902 0.087 Uiso calc 1 . .
C C12 0.6232(11) 0.4721(8) 0.8818(6) 0.071(2) Uani d 1 . .
H H12A 0.512182 0.464089 0.892323 0.085 Uiso calc 1 . .
H H12B 0.599653 0.387829 0.837227 0.085 Uiso calc 1 . .
C C20 0.9230(12) 0.9296(9) 0.1268(6) 0.081(2) Uani d 1 . .
H H20 0.943321 0.895594 0.071436 0.097 Uiso calc 1 . .
C C21 0.9340(11) 1.0618(9) 0.1423(6) 0.075(2) Uani d 1 . .
H H21 0.959534 1.115594 0.097174 0.090 Uiso calc 1 . .
C C7 0.5706(12) 0.9825(9) 0.8191(7) 0.080(3) Uani d 1 . .
H H7 0.542670 1.005128 0.874551 0.095 Uiso calc 1 . .
C C13 0.7538(14) 0.4843(11) 0.9753(8) 0.110(3) Uani d 1 . .
H H13A 0.770531 0.565495 1.020756 0.132 Uiso calc 1 . .
H H13B 0.867061 0.500098 0.965176 0.132 Uiso calc 1 . .
C C14 0.7080(18) 0.3633(12) 1.0222(8) 0.113(4) Uani d 1 . .
H H14 0.790099 0.376037 1.083381 0.136 Uiso calc 1 . .
C C15 0.585(2) 0.2529(12) 0.9957(10) 0.146(6) Uani d 1 . .
H H15A 0.496588 0.231168 0.935308 0.175 Uiso calc 1 . .
H H15B 0.578332 0.188806 1.035348 0.175 Uiso calc 1 . .
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'
I I -0.4742 1.8119 '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
C18 S1 C17 . . 91.7(3) ?
C23 N2 C24 . . 123.1(5) ?
C17 N2 C23 . . 114.8(5) ?
C17 N2 C24 . . 122.1(6) ?
C9 N1 C10 . . 123.0(6) ?
C1 N1 C9 . . 118.1(6) ?
C1 N1 C10 . . 118.9(6) ?
N2 C23 C18 . . 112.7(6) ?
N2 C23 C22 . . 127.5(6) ?
C18 C23 C22 . . 119.8(7) ?
C9 C4 C3 . . 119.4(6) ?
C5 C4 C3 . . 125.1(6) ?
C5 C4 C9 . . 115.5(7) ?
C3 C16 H16 . . 115.1 ?
C17 C16 H16 . . 115.1 ?
C17 C16 C3 . . 129.9(6) ?
C16 C3 C4 . . 119.3(6) ?
C2 C3 C4 . . 115.6(6) ?
C2 C3 C16 . . 125.1(7) ?
N2 C17 S1 . . 110.0(5) ?
N2 C17 C16 . . 123.3(6) ?
C16 C17 S1 . . 126.8(5) ?
N1 C9 C4 . . 120.7(7) ?
N1 C9 C8 . . 119.7(6) ?
C8 C9 C4 . . 119.6(6) ?
C3 C2 H2 . . 118.8 ?
C1 C2 C3 . . 122.4(7) ?
C1 C2 H2 . . 118.8 ?
N1 C1 C2 . . 123.8(7) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C23 C18 S1 . . 110.8(5) ?
C23 C18 C19 . . 120.8(7) ?
C19 C18 S1 . . 128.3(5) ?
C23 C22 H22 . . 120.9 ?
C21 C22 C23 . . 118.2(7) ?
C21 C22 H22 . . 120.9 ?
N1 C10 H10A . . 108.6 ?
N1 C10 H10B . . 108.6 ?
N1 C10 C11 . . 114.8(6) ?
H10A C10 H10B . . 107.5 ?
C11 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
C4 C5 H5 . . 118.1 ?
C6 C5 C4 . . 123.9(7) ?
C6 C5 H5 . . 118.1 ?
C10 C11 H11A . . 109.3 ?
C10 C11 H11B . . 109.3 ?
C10 C11 C12 . . 111.7(7) ?
H11A C11 H11B . . 107.9 ?
C12 C11 H11A . . 109.3 ?
C12 C11 H11B . . 109.3 ?
C5 C6 H6 . . 120.1 ?
C5 C6 C7 . . 119.9(7) ?
C7 C6 H6 . . 120.1 ?
N2 C24 H24A . . 109.5 ?
N2 C24 H24B . . 109.5 ?
N2 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C9 C8 H8 . . 119.5 ?
C7 C8 C9 . . 121.1(7) ?
C7 C8 H8 . . 119.5 ?
H1A O1 H1B . . 109.5 ?
C18 C19 H19 . . 121.0 ?
C20 C19 C18 . . 118.1(7) ?
C20 C19 H19 . . 121.0 ?
C11 C12 H12A . . 108.9 ?
C11 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
C13 C12 C11 . . 113.6(7) ?
C13 C12 H12A . . 108.9 ?
C13 C12 H12B . . 108.9 ?
C19 C20 H20 . . 118.8 ?
C21 C20 C19 . . 122.4(8) ?
C21 C20 H20 . . 118.8 ?
C22 C21 H21 . . 119.6 ?
C20 C21 C22 . . 120.7(8) ?
C20 C21 H21 . . 119.6 ?
C6 C7 H7 . . 120.0 ?
C8 C7 C6 . . 120.0(8) ?
C8 C7 H7 . . 120.0 ?
C12 C13 H13A . . 108.3 ?
C12 C13 H13B . . 108.3 ?
C12 C13 C14 . . 116.0(9) ?
H13A C13 H13B . . 107.4 ?
C14 C13 H13A . . 108.3 ?
C14 C13 H13B . . 108.3 ?
C13 C14 H14 . . 114.1 ?
C15 C14 C13 . . 131.8(13) ?
C15 C14 H14 . . 114.1 ?
C14 C15 H15A . . 120.0 ?
C14 C15 H15B . . 120.0 ?
H15A C15 H15B . . 120.0 ?
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 C17 . 1.750(7) ?
S1 C18 . 1.726(7) ?
N2 C23 . 1.383(8) ?
N2 C17 . 1.366(8) ?
N2 C24 . 1.426(8) ?
N1 C9 . 1.385(8) ?
N1 C1 . 1.349(9) ?
N1 C10 . 1.478(8) ?
C23 C18 . 1.392(9) ?
C23 C22 . 1.400(10) ?
C4 C3 . 1.453(9) ?
C4 C9 . 1.427(9) ?
C4 C5 . 1.393(9) ?
C16 H16 . 0.9300 ?
C16 C3 . 1.399(9) ?
C16 C17 . 1.375(9) ?
C3 C2 . 1.392(9) ?
C9 C8 . 1.408(10) ?
C2 H2 . 0.9300 ?
C2 C1 . 1.351(9) ?
C1 H1 . 0.9300 ?
C18 C19 . 1.397(10) ?
C22 H22 . 0.9300 ?
C22 C21 . 1.396(11) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 C11 . 1.485(10) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.360(10) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.518(9) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.367(10) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C8 H8 . 0.9300 ?
C8 C7 . 1.361(10) ?
O1 H1A . 0.8500 ?
O1 H1B . 0.8499 ?
C19 H19 . 0.9300 ?
C19 C20 . 1.365(11) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 C13 . 1.461(11) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.360(11) ?
C21 H21 . 0.9300 ?
C7 H7 . 0.9300 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 C14 . 1.491(13) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.196(15) ?
C15 H15A . 0.9300 ?
C15 H15B . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 S1 . 0.93 2.40 3.128(7) 135 yes
O1 H1A N1 . 0.85 2.39 3.014(10) 131 yes
O1 H1B I1 . 0.85 2.71 3.546(10) 169 yes
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 C18 C19 C20 . . . . 178.2(6) ?
N2 C23 C18 S1 . . . . 1.5(8) ?
N2 C23 C18 C19 . . . . -178.5(6) ?
N2 C23 C22 C21 . . . . -179.8(7) ?
N1 C9 C8 C7 . . . . 178.2(7) ?
N1 C10 C11 C12 . . . . -174.8(6) ?
C23 N2 C17 S1 . . . . 1.7(7) ?
C23 N2 C17 C16 . . . . -178.1(6) ?
C23 C18 C19 C20 . . . . -1.7(12) ?
C23 C22 C21 C20 . . . . -1.9(12) ?
C4 C3 C2 C1 . . . . -1.1(11) ?
C4 C9 C8 C7 . . . . -2.1(12) ?
C4 C5 C6 C7 . . . . 1.6(13) ?
C16 C3 C2 C1 . . . . -179.3(7) ?
C3 C4 C9 N1 . . . . 1.2(10) ?
C3 C4 C9 C8 . . . . -178.5(7) ?
C3 C4 C5 C6 . . . . 178.7(7) ?
C3 C16 C17 S1 . . . . 1.7(11) ?
C3 C16 C17 N2 . . . . -178.5(7) ?
C3 C2 C1 N1 . . . . 3.1(12) ?
C17 S1 C18 C23 . . . . -0.5(6) ?
C17 S1 C18 C19 . . . . 179.6(7) ?
C17 N2 C23 C18 . . . . -2.1(8) ?
C17 N2 C23 C22 . . . . 178.6(7) ?
C17 C16 C3 C4 . . . . -178.6(7) ?
C17 C16 C3 C2 . . . . -0.3(12) ?
C9 N1 C1 C2 . . . . -2.8(11) ?
C9 N1 C10 C11 . . . . -76.4(9) ?
C9 C4 C3 C16 . . . . 177.4(6) ?
C9 C4 C3 C2 . . . . -1.0(10) ?
C9 C4 C5 C6 . . . . -1.9(12) ?
C9 C8 C7 C6 . . . . 1.7(14) ?
C1 N1 C9 C4 . . . . 0.6(10) ?
C1 N1 C9 C8 . . . . -179.7(6) ?
C1 N1 C10 C11 . . . . 104.1(8) ?
C18 S1 C17 N2 . . . . -0.7(5) ?
C18 S1 C17 C16 . . . . 179.2(6) ?
C18 C23 C22 C21 . . . . 1.0(11) ?
C18 C19 C20 C21 . . . . 0.8(14) ?
C22 C23 C18 S1 . . . . -179.1(5) ?
C22 C23 C18 C19 . . . . 0.8(11) ?
C10 N1 C9 C4 . . . . -178.9(6) ?
C10 N1 C9 C8 . . . . 0.8(11) ?
C10 N1 C1 C2 . . . . 176.7(7) ?
C10 C11 C12 C13 . . . . 180.0(8) ?
C5 C4 C3 C16 . . . . -3.2(11) ?
C5 C4 C3 C2 . . . . 178.4(7) ?
C5 C4 C9 N1 . . . . -178.2(6) ?
C5 C4 C9 C8 . . . . 2.1(10) ?
C5 C6 C7 C8 . . . . -1.4(14) ?
C11 C12 C13 C14 . . . . -175.8(9) ?
C24 N2 C23 C18 . . . . 178.8(6) ?
C24 N2 C23 C22 . . . . -0.5(11) ?
C24 N2 C17 S1 . . . . -179.2(5) ?
C24 N2 C17 C16 . . . . 1.0(10) ?
C19 C20 C21 C22 . . . . 1.0(14) ?
C12 C13 C14 C15 . . . . 3(2) ?

_cod_database_fobs_code 1567501
