#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/39/7123966.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_7123966
loop_
_publ_author_name
'Umetani, Masataka'
'Kim, Jinseok'
'Tanaka, Takayuki'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 5,20-Diheterohexaphyrins: metal-template-free synthesis and aromaticity
 switching
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05580K
_journal_year                    2019
_chemical_formula_moiety         'C32 H29 N3 S1, C H Cl3'
_chemical_formula_sum            'C33 H30 Cl3 N3 S'
_chemical_formula_weight         607.05
_chemical_name_systematic        5,20-dithiahexaphyrin
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-15 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.395(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8418(3)
_cell_length_b                   16.1286(2)
_cell_length_c                   14.8743(3)
_cell_measurement_reflns_used    22673
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.3220
_cell_measurement_theta_min      3.6420
_cell_volume                     2999.80(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.821
_diffrn_reflns_theta_min         3.653
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1264
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+2.2185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5088
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05580k2.cif
_cod_data_source_block           171204umetani
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C33 H30 Cl3 N3 S1'
_cod_database_code               7123966
_shelx_shelxl_version_number     2014/7
_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'
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
C1 C 0.4781(2) 0.13271(15) 0.63041(17) 0.0296(5) Uani 1 1 d . .
C2 C 0.4723(3) 0.17163(17) 0.71610(19) 0.0396(6) Uani 1 1 d . .
H1 H 0.4992 0.1503 0.7819 0.048 Uiso 1 1 calc R U
C3 C 0.4209(2) 0.24460(16) 0.68289(19) 0.0350(6) Uani 1 1 d . .
H2 H 0.4041 0.2847 0.7209 0.042 Uiso 1 1 calc R U
C4 C 0.3963(2) 0.24947(15) 0.57806(18) 0.0272(5) Uani 1 1 d . .
C5 C 0.34618(19) 0.31278(14) 0.51348(17) 0.0251(5) Uani 1 1 d . .
C6 C 0.33044(19) 0.31503(14) 0.41182(17) 0.0252(5) Uani 1 1 d . .
C7 C 0.2885(2) 0.37967(15) 0.34262(18) 0.0302(5) Uani 1 1 d . .
H3 H 0.2623 0.4312 0.3540 0.036 Uiso 1 1 calc R U
C8 C 0.2919(2) 0.35501(15) 0.25461(18) 0.0295(5) Uani 1 1 d . .
H4 H 0.2692 0.3869 0.1954 0.035 Uiso 1 1 calc R U
C9 C 0.33454(19) 0.27474(14) 0.26848(16) 0.0243(5) Uani 1 1 d . .
C10 C 0.35151(18) 0.22359(14) 0.19737(16) 0.0227(4) Uani 1 1 d . .
C11 C 0.38905(18) 0.14406(14) 0.21470(16) 0.0232(4) Uani 1 1 d . .
C12 C 0.4060(2) 0.08983(15) 0.14527(17) 0.0268(5) Uani 1 1 d . .
H5 H 0.3959 0.1036 0.0797 0.032 Uiso 1 1 calc R U
C13 C 0.4389(2) 0.01603(16) 0.19115(18) 0.0319(5) Uani 1 1 d . .
H6 H 0.4568 -0.0323 0.1650 0.038 Uiso 1 1 calc R U
C14 C 0.4411(2) 0.02615(15) 0.28933(17) 0.0280(5) Uani 1 1 d . .
C15 C 0.30498(19) 0.38561(14) 0.54924(16) 0.0251(5) Uani 1 1 d . .
N1 N 0.43426(17) 0.17848(12) 0.54955(14) 0.0273(4) Uani 1 1 d . .
N2 N 0.35779(16) 0.25192(12) 0.36460(14) 0.0236(4) Uani 1 1 d . .
H7 H 0.3859 0.2042 0.3919 0.028 Uiso 1 1 calc R U
C16 C 0.19982(19) 0.38406(16) 0.54087(17) 0.0285(5) Uani 1 1 d . .
C17 C 0.1622(2) 0.45300(17) 0.57296(18) 0.0336(6) Uani 1 1 d . .
H8 H 0.0912 0.4524 0.5674 0.040 Uiso 1 1 calc R U
C18 C 0.2252(2) 0.52217(17) 0.61267(19) 0.0355(6) Uani 1 1 d . .
C19 C 0.3293(2) 0.52186(16) 0.62138(19) 0.0352(6) Uani 1 1 d . .
H9 H 0.3733 0.5691 0.6486 0.042 Uiso 1 1 calc R U
C20 C 0.3709(2) 0.45417(15) 0.59128(19) 0.0303(5) Uani 1 1 d . .
N3 N 0.41315(17) 0.10140(12) 0.30384(14) 0.0272(4) Uani 1 1 d . .
C21 C 0.1311(2) 0.30809(19) 0.5010(2) 0.0397(6) Uani 1 1 d . .
H10 H 0.1593 0.2627 0.5491 0.060 Uiso 1 1 calc R U
H11 H 0.1316 0.2916 0.4378 0.060 Uiso 1 1 calc R U
H12 H 0.0576 0.3206 0.4903 0.060 Uiso 1 1 calc R U
C22 C 0.1828(3) 0.5956(2) 0.6472(2) 0.0491(8) Uani 1 1 d . .
H13 H 0.1045 0.5938 0.6165 0.074 Uiso 1 1 calc R U
H14 H 0.2066 0.6469 0.6277 0.074 Uiso 1 1 calc R U
H15 H 0.2097 0.5939 0.7198 0.074 Uiso 1 1 calc R U
C23 C 0.4856(2) 0.45478(19) 0.6068(2) 0.0416(6) Uani 1 1 d . .
H16 H 0.5144 0.5111 0.6233 0.062 Uiso 1 1 calc R U
H17 H 0.4898 0.4364 0.5458 0.062 Uiso 1 1 calc R U
H18 H 0.5275 0.4172 0.6615 0.062 Uiso 1 1 calc R U
C24 C 0.32291(18) 0.26052(14) 0.09672(16) 0.0228(4) Uani 1 1 d . .
C25 C 0.21821(19) 0.25265(16) 0.02264(18) 0.0288(5) Uani 1 1 d . .
C26 C 0.1921(2) 0.28865(17) -0.07011(18) 0.0336(5) Uani 1 1 d . .
H19 H 0.1204 0.2855 -0.1196 0.040 Uiso 1 1 calc R U
C27 C 0.2682(2) 0.32913(16) -0.09206(18) 0.0320(5) Uani 1 1 d . .
C28 C 0.3727(2) 0.33354(15) -0.01821(18) 0.0303(5) Uani 1 1 d . .
H20 H 0.4259 0.3595 -0.0328 0.036 Uiso 1 1 calc R U
C29 C 0.40139(19) 0.30071(14) 0.07704(17) 0.0255(5) Uani 1 1 d . .
C30 C 0.1364(2) 0.2036(2) 0.0422(2) 0.0410(6) Uani 1 1 d . .
H21 H 0.1604 0.1460 0.0575 0.061 Uiso 1 1 calc R U
H22 H 0.0677 0.2051 -0.0170 0.061 Uiso 1 1 calc R U
H23 H 0.1278 0.2279 0.0987 0.061 Uiso 1 1 calc R U
C31 C 0.2385(3) 0.3658(2) -0.1939(2) 0.0454(7) Uani 1 1 d . .
H24 H 0.2947 0.4042 -0.1910 0.068 Uiso 1 1 calc R U
H25 H 0.1707 0.3958 -0.2156 0.068 Uiso 1 1 calc R U
H26 H 0.2310 0.3212 -0.2413 0.068 Uiso 1 1 calc R U
C32 C 0.5148(2) 0.30722(18) 0.1551(2) 0.0370(6) Uani 1 1 d . .
H27 H 0.5153 0.3304 0.2162 0.055 Uiso 1 1 calc R U
H28 H 0.5555 0.3435 0.1311 0.055 Uiso 1 1 calc R U
H29 H 0.5474 0.2520 0.1690 0.055 Uiso 1 1 calc R U
C33 C 0.1663(2) 0.0234(2) 0.4384(2) 0.0440(7) Uani 1 1 d . .
H30 H 0.1864 -0.0365 0.4489 0.053 Uiso 1 1 calc R U
S1 S 0.53641(6) 0.04261(4) 0.61334(4) 0.03495(18) Uani 1 1 d . .
Cl1 Cl 0.23193(6) 0.06813(5) 0.37260(6) 0.0467(2) Uani 1 1 d . .
Cl2 Cl 0.20608(7) 0.07018(5) 0.55613(6) 0.0543(2) Uani 1 1 d . .
Cl3 Cl 0.02591(6) 0.02990(6) 0.36957(7) 0.0591(2) Uani 1 1 d . .
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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
_geom_angle_site_symmetry_3
N1 C1 C2 112.4(2) .
N1 C1 S1 113.43(17) .
C2 C1 S1 134.02(19) .
C3 C2 C1 105.9(2) .
C3 C2 H1 127.1 .
C1 C2 H1 127.1 .
C2 C3 C4 106.5(2) .
C2 C3 H2 126.8 .
C4 C3 H2 126.8 .
C5 C4 N1 122.7(2) .
C5 C4 C3 127.6(2) .
N1 C4 C3 109.7(2) .
C4 C5 C6 124.1(2) .
C4 C5 C15 119.4(2) .
C6 C5 C15 116.5(2) .
N2 C6 C7 107.01(19) .
N2 C6 C5 124.6(2) .
C7 C6 C5 128.3(2) .
C8 C7 C6 107.9(2) .
C8 C7 H3 126.0 .
C6 C7 H3 126.0 .
C7 C8 C9 108.0(2) .
C7 C8 H4 126.0 .
C9 C8 H4 126.0 .
N2 C9 C8 107.25(19) .
N2 C9 C10 124.9(2) .
C8 C9 C10 127.8(2) .
C11 C10 C9 124.7(2) .
C11 C10 C24 118.55(19) .
C9 C10 C24 116.77(19) .
C10 C11 N3 123.8(2) .
C10 C11 C12 126.7(2) .
N3 C11 C12 109.44(19) .
C13 C12 C11 107.2(2) .
C13 C12 H5 126.4 .
C11 C12 H5 126.4 .
C12 C13 C14 105.4(2) .
C12 C13 H6 127.3 .
C14 C13 H6 127.3 .
N3 C14 C13 112.7(2) .
N3 C14 S1 114.20(17) 3_656
C13 C14 S1 132.94(19) 3_656
C20 C15 C16 120.4(2) .
C20 C15 C5 120.2(2) .
C16 C15 C5 119.4(2) .
C1 N1 C4 105.54(19) .
C9 N2 C6 109.84(18) .
C9 N2 H7 125.1 .
C6 N2 H7 125.1 .
C17 C16 C15 118.6(2) .
C17 C16 C21 121.1(2) .
C15 C16 C21 120.3(2) .
C18 C17 C16 122.0(2) .
C18 C17 H8 119.0 .
C16 C17 H8 119.0 .
C17 C18 C19 118.4(2) .
C17 C18 C22 120.9(3) .
C19 C18 C22 120.7(3) .
C18 C19 C20 121.8(3) .
C18 C19 H9 119.1 .
C20 C19 H9 119.1 .
C19 C20 C15 118.8(2) .
C19 C20 C23 120.0(2) .
C15 C20 C23 121.2(2) .
C14 N3 C11 105.34(18) .
C16 C21 H10 109.5 .
C16 C21 H11 109.5 .
H10 C21 H11 109.5 .
C16 C21 H12 109.5 .
H10 C21 H12 109.5 .
H11 C21 H12 109.5 .
C18 C22 H13 109.5 .
C18 C22 H14 109.5 .
H13 C22 H14 109.5 .
C18 C22 H15 109.5 .
H13 C22 H15 109.5 .
H14 C22 H15 109.5 .
C20 C23 H16 109.5 .
C20 C23 H17 109.5 .
H16 C23 H17 109.5 .
C20 C23 H18 109.5 .
H16 C23 H18 109.5 .
H17 C23 H18 109.5 .
C25 C24 C29 120.8(2) .
C25 C24 C10 119.4(2) .
C29 C24 C10 119.8(2) .
C26 C25 C24 118.9(2) .
C26 C25 C30 120.8(2) .
C24 C25 C30 120.3(2) .
C27 C26 C25 121.7(2) .
C27 C26 H19 119.1 .
C25 C26 H19 119.1 .
C26 C27 C28 118.2(2) .
C26 C27 C31 120.8(2) .
C28 C27 C31 121.0(2) .
C27 C28 C29 121.7(2) .
C27 C28 H20 119.1 .
C29 C28 H20 119.1 .
C24 C29 C28 118.5(2) .
C24 C29 C32 121.2(2) .
C28 C29 C32 120.3(2) .
C25 C30 H21 109.5 .
C25 C30 H22 109.5 .
H21 C30 H22 109.5 .
C25 C30 H23 109.5 .
H21 C30 H23 109.5 .
H22 C30 H23 109.5 .
C27 C31 H24 109.5 .
C27 C31 H25 109.5 .
H24 C31 H25 109.5 .
C27 C31 H26 109.5 .
H24 C31 H26 109.5 .
H25 C31 H26 109.5 .
C29 C32 H27 109.5 .
C29 C32 H28 109.5 .
H27 C32 H28 109.5 .
C29 C32 H29 109.5 .
H27 C32 H29 109.5 .
H28 C32 H29 109.5 .
Cl1 C33 Cl2 111.29(16) .
Cl1 C33 Cl3 110.91(18) .
Cl2 C33 Cl3 110.29(16) .
Cl1 C33 H30 108.1 .
Cl2 C33 H30 108.1 .
Cl3 C33 H30 108.1 .
C1 S1 C14 109.90(11) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.317(3) .
C1 C2 1.454(3) .
C1 S1 1.733(3) .
C2 C3 1.355(4) .
C2 H1 0.9500 .
C3 C4 1.449(3) .
C3 H2 0.9500 .
C4 C5 1.369(3) .
C4 N1 1.399(3) .
C5 C6 1.433(3) .
C5 C15 1.499(3) .
C6 N2 1.379(3) .
C6 C7 1.404(3) .
C7 C8 1.388(3) .
C7 H3 0.9500 .
C8 C9 1.401(3) .
C8 H4 0.9500 .
C9 N2 1.374(3) .
C9 C10 1.438(3) .
C10 C11 1.366(3) .
C10 C24 1.498(3) .
C11 N3 1.401(3) .
C11 C12 1.447(3) .
C12 C13 1.350(3) .
C12 H5 0.9500 .
C13 C14 1.457(3) .
C13 H6 0.9500 .
C14 N3 1.320(3) .
C14 S1 1.742(2) 3_656
C15 C20 1.399(3) .
C15 C16 1.407(3) .
N2 H7 0.8800 .
C16 C17 1.396(4) .
C16 C21 1.508(4) .
C17 C18 1.383(4) .
C17 H8 0.9500 .
C18 C19 1.390(4) .
C18 C22 1.507(4) .
C19 C20 1.395(3) .
C19 H9 0.9500 .
C20 C23 1.503(4) .
C21 H10 0.9800 .
C21 H11 0.9800 .
C21 H12 0.9800 .
C22 H13 0.9800 .
C22 H14 0.9800 .
C22 H15 0.9800 .
C23 H16 0.9800 .
C23 H17 0.9800 .
C23 H18 0.9800 .
C24 C25 1.400(3) .
C24 C29 1.399(3) .
C25 C26 1.394(3) .
C25 C30 1.508(3) .
C26 C27 1.393(4) .
C26 H19 0.9500 .
C27 C28 1.393(4) .
C27 C31 1.510(3) .
C28 C29 1.401(3) .
C28 H20 0.9500 .
C29 C32 1.503(3) .
C30 H21 0.9800 .
C30 H22 0.9800 .
C30 H23 0.9800 .
C31 H24 0.9800 .
C31 H25 0.9800 .
C31 H26 0.9800 .
C32 H27 0.9800 .
C32 H28 0.9800 .
C32 H29 0.9800 .
C33 Cl1 1.751(3) .
C33 Cl2 1.764(3) .
C33 Cl3 1.769(3) .
C33 H30 1.0000 .
S1 C14 1.742(2) 3_656
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
N2 H7 N1 0.88 2.18 2.756(3) 122.2
N2 H7 N3 0.88 2.24 2.809(3) 121.9
N2 H7 Cl1 0.88 2.99 3.466(2) 116.3
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_4
N1 C1 C2 C3 0.6(3) . .
S1 C1 C2 C3 176.2(2) . .
C1 C2 C3 C4 -0.2(3) . .
C2 C3 C4 C5 -178.8(3) . .
C2 C3 C4 N1 -0.2(3) . .
N1 C4 C5 C6 -2.3(4) . .
C3 C4 C5 C6 176.1(2) . .
N1 C4 C5 C15 178.2(2) . .
C3 C4 C5 C15 -3.4(4) . .
C4 C5 C6 N2 4.1(4) . .
C15 C5 C6 N2 -176.4(2) . .
C4 C5 C6 C7 -174.2(3) . .
C15 C5 C6 C7 5.4(4) . .
N2 C6 C7 C8 -0.5(3) . .
C5 C6 C7 C8 178.0(2) . .
C6 C7 C8 C9 0.8(3) . .
C7 C8 C9 N2 -0.7(3) . .
C7 C8 C9 C10 178.9(2) . .
N2 C9 C10 C11 2.8(4) . .
C8 C9 C10 C11 -176.8(2) . .
N2 C9 C10 C24 -178.8(2) . .
C8 C9 C10 C24 1.6(4) . .
C9 C10 C11 N3 1.8(4) . .
C24 C10 C11 N3 -176.6(2) . .
C9 C10 C11 C12 179.1(2) . .
C24 C10 C11 C12 0.7(4) . .
C10 C11 C12 C13 -177.2(2) . .
N3 C11 C12 C13 0.4(3) . .
C11 C12 C13 C14 0.3(3) . .
C12 C13 C14 N3 -0.9(3) . .
C12 C13 C14 S1 173.6(2) . 3_656
C4 C5 C15 C20 89.4(3) . .
C6 C5 C15 C20 -90.2(3) . .
C4 C5 C15 C16 -90.1(3) . .
C6 C5 C15 C16 90.4(3) . .
C2 C1 N1 C4 -0.7(3) . .
S1 C1 N1 C4 -177.28(17) . .
C5 C4 N1 C1 179.2(2) . .
C3 C4 N1 C1 0.5(3) . .
C8 C9 N2 C6 0.4(3) . .
C10 C9 N2 C6 -179.2(2) . .
C7 C6 N2 C9 0.0(3) . .
C5 C6 N2 C9 -178.5(2) . .
C20 C15 C16 C17 1.6(3) . .
C5 C15 C16 C17 -178.9(2) . .
C20 C15 C16 C21 -176.4(2) . .
C5 C15 C16 C21 3.0(3) . .
C15 C16 C17 C18 -0.1(3) . .
C21 C16 C17 C18 177.9(2) . .
C16 C17 C18 C19 -0.7(4) . .
C16 C17 C18 C22 -179.7(2) . .
C17 C18 C19 C20 0.0(4) . .
C22 C18 C19 C20 179.1(2) . .
C18 C19 C20 C15 1.4(4) . .
C18 C19 C20 C23 -176.9(2) . .
C16 C15 C20 C19 -2.2(3) . .
C5 C15 C20 C19 178.3(2) . .
C16 C15 C20 C23 176.1(2) . .
C5 C15 C20 C23 -3.4(4) . .
C13 C14 N3 C11 1.1(3) . .
S1 C14 N3 C11 -174.46(16) 3_656 .
C10 C11 N3 C14 176.8(2) . .
C12 C11 N3 C14 -0.9(3) . .
C11 C10 C24 C25 90.8(3) . .
C9 C10 C24 C25 -87.7(3) . .
C11 C10 C24 C29 -87.8(3) . .
C9 C10 C24 C29 93.7(3) . .
C29 C24 C25 C26 -2.7(4) . .
C10 C24 C25 C26 178.8(2) . .
C29 C24 C25 C30 175.3(2) . .
C10 C24 C25 C30 -3.2(4) . .
C24 C25 C26 C27 2.7(4) . .
C30 C25 C26 C27 -175.4(3) . .
C25 C26 C27 C28 -0.4(4) . .
C25 C26 C27 C31 178.5(3) . .
C26 C27 C28 C29 -1.9(4) . .
C31 C27 C28 C29 179.3(3) . .
C25 C24 C29 C28 0.5(3) . .
C10 C24 C29 C28 179.0(2) . .
C25 C24 C29 C32 -178.1(2) . .
C10 C24 C29 C32 0.4(3) . .
C27 C28 C29 C24 1.8(4) . .
C27 C28 C29 C32 -179.5(2) . .
N1 C1 S1 C14 -163.78(19) . 3_656
C2 C1 S1 C14 20.6(3) . 3_656
loop_
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_cod_related_entry_code
1 PubChem 168350887
