#------------------------------------------------------------------------------
#$Date: 2023-07-04 22:23:34 +0300 (Tue, 04 Jul 2023) $
#$Revision: 284772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062540.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_7062540
loop_
_publ_author_name
'Yoshimura, Aya'
'Yoshinouchi, Moeko'
'Hemmi, Keisuke'
'Aso, Yuto'
'Utsumi, Ryosuke'
'Shirahata, Takashi'
'Yao, Masaru'
'Misaki, Yohji'
_publ_section_title
;
 Synthesis of Bz-TTFs with polymerization sites and the properties of
 Li-ion batteries comprising them as active materials
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11760
_journal_page_last               11764
_journal_paper_doi               10.1039/D3NJ00289F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C36 H28 N2 S4'
_chemical_formula_sum            'C36 H28 N2 S4'
_chemical_formula_weight         616.87
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-01 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.543(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.8261(4)
_cell_length_b                   17.1559(5)
_cell_length_c                   13.9852(4)
_cell_measurement_reflns_used    24686
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      1.90
_cell_volume                     2964.81(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.234
_diffrn_reflns_theta_min         1.648
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0422P)²+2.1662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             8963
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3nj00289f2.cif
_cod_data_source_block           Bz-TTF_2NPh2Me
_cod_database_code               7062540
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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 0.13066(4) 0.44638(3) 0.62935(4) 0.02003(11) Uani 1 1 d . . . . .
S2 S 0.31411(4) 0.33440(3) 0.65837(4) 0.01985(11) Uani 1 1 d . . . . .
S3 S 0.19323(4) 0.51931(3) 0.43746(4) 0.01895(11) Uani 1 1 d . . . . .
S4 S 0.36689(4) 0.40221(3) 0.45889(3) 0.01867(11) Uani 1 1 d . . . . .
N1 N 0.06938(15) 0.70314(10) 0.00125(13) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.58740(13) 0.41341(10) 0.07353(12) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.10987(17) 0.40332(13) 0.81492(15) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.0499 0.4378 0.8049 0.029 Uiso 1 1 calc R U . . .
C2 C 0.14418(18) 0.36069(14) 0.90255(16) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.1079 0.3666 0.9531 0.033 Uiso 1 1 calc R U . . .
C3 C 0.23086(18) 0.30962(13) 0.91676(16) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.2527 0.2806 0.9767 0.032 Uiso 1 1 calc R U . . .
C4 C 0.28633(17) 0.30030(13) 0.84463(15) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.3461 0.2656 0.8550 0.028 Uiso 1 1 calc R U . . .
C5 C 0.25249(16) 0.34288(12) 0.75672(14) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.16519(16) 0.39448(11) 0.74210(14) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.23979(16) 0.41115(11) 0.58731(14) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.26344(16) 0.44021(11) 0.50628(14) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.25533(16) 0.51177(11) 0.33882(13) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.20887(16) 0.56203(11) 0.25150(14) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.18864(16) 0.64143(12) 0.26142(15) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.2058 0.6639 0.3258 0.024 Uiso 1 1 calc R U . . .
C12 C 0.14412(17) 0.68804(12) 0.17958(15) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.1320 0.7418 0.1888 0.025 Uiso 1 1 calc R U . . .
C13 C 0.11674(16) 0.65666(12) 0.08338(15) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.13282(16) 0.57610(12) 0.07335(14) 0.0199(4) Uani 1 1 d . . . . .
H14 H 0.1121 0.5528 0.0094 0.024 Uiso 1 1 calc R U . . .
C15 C 0.17850(16) 0.53055(12) 0.15571(14) 0.0191(4) Uani 1 1 d . . . . .
H15 H 0.1895 0.4766 0.1469 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0420(2) 0.78403(13) 0.01533(18) 0.0355(6) Uani 1 1 d . . . . .
H16A H 0.0097 0.8081 -0.0494 0.043 Uiso 1 1 calc R U . . .
H16B H -0.0098 0.7859 0.0556 0.043 Uiso 1 1 calc R U . . .
H16C H 0.1077 0.8125 0.0493 0.043 Uiso 1 1 calc R U . . .
C17 C 0.04724(16) 0.67467(11) -0.09752(14) 0.0186(4) Uani 1 1 d . . . . .
C18 C -0.05714(17) 0.67805(13) -0.16052(16) 0.0259(5) Uani 1 1 d . . . . .
H18 H -0.1141 0.7006 -0.1382 0.031 Uiso 1 1 calc R U . . .
C19 C -0.07768(18) 0.64834(13) -0.25617(17) 0.0278(5) Uani 1 1 d . . . . .
H19 H -0.1487 0.6512 -0.2994 0.033 Uiso 1 1 calc R U . . .
C20 C 0.00449(19) 0.61461(12) -0.28915(16) 0.0264(5) Uani 1 1 d . . . . .
H20 H -0.0106 0.5924 -0.3536 0.032 Uiso 1 1 calc R U . . .
C21 C 0.10873(18) 0.61351(12) -0.22744(16) 0.0246(4) Uani 1 1 d . . . . .
H21 H 0.1656 0.5916 -0.2504 0.030 Uiso 1 1 calc R U . . .
C22 C 0.13070(16) 0.64415(12) -0.13242(15) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.2028 0.6443 -0.0911 0.025 Uiso 1 1 calc R U . . .
C23 C 0.33490(15) 0.45916(11) 0.34927(14) 0.0160(4) Uani 1 1 d . . . . .
C24 C 0.40317(15) 0.44418(11) 0.28022(13) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.49179(16) 0.49117(12) 0.28233(15) 0.0200(4) Uani 1 1 d . . . . .
H25 H 0.5096 0.5323 0.3294 0.024 Uiso 1 1 calc R U . . .
C26 C 0.55528(16) 0.47935(12) 0.21688(15) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.6158 0.5122 0.2204 0.024 Uiso 1 1 calc R U . . .
C27 C 0.53106(15) 0.41957(11) 0.14587(14) 0.0160(4) Uani 1 1 d . . . . .
C28 C 0.44338(15) 0.36997(12) 0.14628(14) 0.0186(4) Uani 1 1 d . . . . .
H28 H 0.4265 0.3277 0.1008 0.022 Uiso 1 1 calc R U . . .
C29 C 0.38166(16) 0.38241(12) 0.21242(14) 0.0184(4) Uani 1 1 d . . . . .
H29 H 0.3233 0.3481 0.2117 0.022 Uiso 1 1 calc R U . . .
C30 C 0.64935(16) 0.48148(12) 0.05601(15) 0.0208(4) Uani 1 1 d . . . . .
H30A H 0.6847 0.4693 0.0038 0.025 Uiso 1 1 calc R U . . .
H30B H 0.6003 0.5258 0.0353 0.025 Uiso 1 1 calc R U . . .
H30C H 0.7044 0.4947 0.1173 0.025 Uiso 1 1 calc R U . . .
C31 C 0.58761(15) 0.34431(12) 0.01724(14) 0.0178(4) Uani 1 1 d . . . . .
C32 C 0.57991(17) 0.34892(13) -0.08443(15) 0.0238(4) Uani 1 1 d . . . . .
H32 H 0.5704 0.3982 -0.1166 0.029 Uiso 1 1 calc R U . . .
C33 C 0.58613(18) 0.28208(15) -0.13843(17) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.5815 0.2861 -0.2072 0.037 Uiso 1 1 calc R U . . .
C34 C 0.59894(18) 0.20957(15) -0.09323(18) 0.0315(5) Uani 1 1 d . . . . .
H34 H 0.6030 0.1639 -0.1305 0.038 Uiso 1 1 calc R U . . .
C35 C 0.60577(17) 0.20444(13) 0.00749(18) 0.0264(5) Uani 1 1 d . . . . .
H35 H 0.6140 0.1549 0.0390 0.032 Uiso 1 1 calc R U . . .
C36 C 0.60074(16) 0.27093(12) 0.06232(16) 0.0215(4) Uani 1 1 d . . . . .
H36 H 0.6063 0.2666 0.1312 0.026 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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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
C6 S1 C7 95.37(9) . . ?
C5 S2 C7 95.16(9) . . ?
C8 S3 C9 95.64(9) . . ?
C8 S4 C23 95.65(9) . . ?
C13 N1 C17 122.22(17) . . ?
C13 N1 C16 119.99(18) . . ?
C17 N1 C16 117.78(17) . . ?
C27 N2 C31 122.81(16) . . ?
C27 N2 C30 117.95(16) . . ?
C31 N2 C30 119.23(16) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.53(19) . . ?
C4 C5 S2 122.98(16) . . ?
C6 C5 S2 116.49(15) . . ?
C1 C6 C5 120.34(18) . . ?
C1 C6 S1 122.89(16) . . ?
C5 C6 S1 116.76(15) . . ?
C8 C7 S1 122.15(15) . . ?
C8 C7 S2 122.73(15) . . ?
S1 C7 S2 115.12(11) . . ?
C7 C8 S4 122.89(15) . . ?
C7 C8 S3 123.18(15) . . ?
S4 C8 S3 113.93(11) . . ?
C23 C9 C10 127.39(17) . . ?
C23 C9 S3 116.87(14) . . ?
C10 C9 S3 115.66(14) . . ?
C15 C10 C11 117.30(18) . . ?
C15 C10 C9 120.75(18) . . ?
C11 C10 C9 121.88(17) . . ?
C12 C11 C10 121.67(18) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.77(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.76(18) . . ?
N1 C13 C14 121.39(18) . . ?
C12 C13 C14 117.75(18) . . ?
C15 C14 C13 120.72(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.71(19) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.53(19) . . ?
C22 C17 N1 119.88(18) . . ?
C18 C17 N1 120.58(19) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.06(19) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C9 C23 C24 127.45(17) . . ?
C9 C23 S4 117.31(14) . . ?
C24 C23 S4 115.21(14) . . ?
C25 C24 C29 117.78(17) . . ?
C25 C24 C23 120.44(17) . . ?
C29 C24 C23 121.78(17) . . ?
C24 C25 C26 121.42(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 120.91(18) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N2 C27 C26 120.58(17) . . ?
N2 C27 C28 121.68(17) . . ?
C26 C27 C28 117.59(17) . . ?
C29 C28 C27 120.55(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 121.65(18) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.41(19) . . ?
C36 C31 N2 121.23(18) . . ?
C32 C31 N2 120.28(18) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
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 C6 1.761(2) . ?
S1 C7 1.764(2) . ?
S2 C5 1.766(2) . ?
S2 C7 1.767(2) . ?
S3 C8 1.765(2) . ?
S3 C9 1.7729(19) . ?
S4 C8 1.7596(19) . ?
S4 C23 1.7710(19) . ?
N1 C13 1.396(3) . ?
N1 C17 1.420(3) . ?
N1 C16 1.458(3) . ?
N2 C27 1.396(2) . ?
N2 C31 1.423(2) . ?
N2 C30 1.470(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.397(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C7 C8 1.345(3) . ?
C9 C23 1.341(3) . ?
C9 C10 1.483(3) . ?
C10 C15 1.399(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.392(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.489(3) . ?
C24 C25 1.387(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.398(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 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
C6 C1 C2 C3 -0.8(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 S2 -178.41(16) . . . . ?
C7 S2 C5 C4 -173.52(18) . . . . ?
C7 S2 C5 C6 7.37(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C6 S1 -178.95(16) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
S2 C5 C6 C1 178.33(16) . . . . ?
C4 C5 C6 S1 179.02(15) . . . . ?
S2 C5 C6 S1 -1.9(2) . . . . ?
C7 S1 C6 C1 175.08(18) . . . . ?
C7 S1 C6 C5 -4.73(17) . . . . ?
C6 S1 C7 C8 -171.04(18) . . . . ?
C6 S1 C7 S2 9.74(13) . . . . ?
C5 S2 C7 C8 170.28(18) . . . . ?
C5 S2 C7 S1 -10.51(13) . . . . ?
S1 C7 C8 S4 -176.20(11) . . . . ?
S2 C7 C8 S4 3.0(3) . . . . ?
S1 C7 C8 S3 3.4(3) . . . . ?
S2 C7 C8 S3 -177.47(11) . . . . ?
C23 S4 C8 C7 172.36(18) . . . . ?
C23 S4 C8 S3 -7.25(12) . . . . ?
C9 S3 C8 C7 -171.87(18) . . . . ?
C9 S3 C8 S4 7.74(12) . . . . ?
C8 S3 C9 C23 -5.43(17) . . . . ?
C8 S3 C9 C10 171.55(15) . . . . ?
C23 C9 C10 C15 48.0(3) . . . . ?
S3 C9 C10 C15 -128.65(17) . . . . ?
C23 C9 C10 C11 -135.2(2) . . . . ?
S3 C9 C10 C11 48.2(2) . . . . ?
C15 C10 C11 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 -179.32(19) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C17 N1 C13 C12 175.73(19) . . . . ?
C16 N1 C13 C12 -3.6(3) . . . . ?
C17 N1 C13 C14 -8.0(3) . . . . ?
C16 N1 C13 C14 172.6(2) . . . . ?
C11 C12 C13 N1 178.35(19) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
N1 C13 C14 C15 -179.07(19) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 1.6(3) . . . . ?
C9 C10 C15 C14 178.59(19) . . . . ?
C13 N1 C17 C22 -57.2(3) . . . . ?
C16 N1 C17 C22 122.2(2) . . . . ?
C13 N1 C17 C18 123.8(2) . . . . ?
C16 N1 C17 C18 -56.8(3) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
N1 C17 C18 C19 -178.58(19) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -2.7(3) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C17 1.5(3) . . . . ?
C18 C17 C22 C21 -3.5(3) . . . . ?
N1 C17 C22 C21 177.46(19) . . . . ?
C10 C9 C23 C24 6.7(3) . . . . ?
S3 C9 C23 C24 -176.73(16) . . . . ?
C10 C9 C23 S4 -175.39(16) . . . . ?
S3 C9 C23 S4 1.2(2) . . . . ?
C8 S4 C23 C9 3.73(17) . . . . ?
C8 S4 C23 C24 -178.10(15) . . . . ?
C9 C23 C24 C25 81.5(3) . . . . ?
S4 C23 C24 C25 -96.5(2) . . . . ?
C9 C23 C24 C29 -99.3(3) . . . . ?
S4 C23 C24 C29 82.7(2) . . . . ?
C29 C24 C25 C26 2.3(3) . . . . ?
C23 C24 C25 C26 -178.49(18) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C31 N2 C27 C26 162.88(18) . . . . ?
C30 N2 C27 C26 -16.7(3) . . . . ?
C31 N2 C27 C28 -21.7(3) . . . . ?
C30 N2 C27 C28 158.75(18) . . . . ?
C25 C26 C27 N2 172.86(18) . . . . ?
C25 C26 C27 C28 -2.8(3) . . . . ?
N2 C27 C28 C29 -173.22(18) . . . . ?
C26 C27 C28 C29 2.4(3) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C25 C24 C29 C28 -2.7(3) . . . . ?
C23 C24 C29 C28 178.08(18) . . . . ?
C27 N2 C31 C36 -44.1(3) . . . . ?
C30 N2 C31 C36 135.53(19) . . . . ?
C27 N2 C31 C32 139.1(2) . . . . ?
C30 N2 C31 C32 -41.3(3) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
N2 C31 C32 C33 176.40(19) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N2 C31 C36 C35 -177.02(18) . . . . ?
