#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:53:50 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569774.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_1569774
loop_
_publ_author_name
'Tomimatsu, Akihiro'
'Suizu, Rie'
'Nakazawa, Miyabi'
'Shirahata, Takashi'
'Misaki, Yohji'
'Kinoshita, Naoya'
'Awaga, Kunio'
_publ_section_title
;
 Optoelectronic conversion and polarization hysteresis in organic MISM and
 MISIM devices with DA-type single-component molecules.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              96
_journal_page_last               109
_journal_paper_doi               10.1039/d3fd00125c
_journal_volume                  250
_journal_year                    2024
_chemical_formula_moiety         'C17 H10 N2 S7'
_chemical_formula_sum            'C17 H10 N2 S7'
_chemical_formula_weight         466.70
_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_block_doi                 10.5517/ccdc.csd.cc2gjl2p
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.774(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.5040(2)
_cell_length_b                   23.3098(8)
_cell_length_c                   11.7604(4)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      1.73
_cell_volume                     1779.09(10)
_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 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2019/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0621
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.747
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.835
_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            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0278P)²+1.5544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3232
_reflns_number_total             4074
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3fd00125c2.cif
_cod_data_source_block           ET-PRBT
_cod_depositor_comments          'Adding full bibliography for 1569774.cif.'
_cod_database_code               1569774
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 0.74591(9) 0.57295(3) 0.48347(5) 0.01802(13) Uani 1 1 d . . . . .
S2 S 0.56493(9) 0.64580(3) 0.26747(5) 0.01681(13) Uani 1 1 d . . . . .
S3 S 0.33292(9) 0.58083(3) 0.58532(5) 0.01869(14) Uani 1 1 d . . . . .
S4 S 0.15853(9) 0.65279(3) 0.36521(5) 0.01777(13) Uani 1 1 d . . . . .
S5A S 1.0829(2) 0.44198(5) 0.87340(10) 0.0230(4) Uani 0.643(4) 1 d . . P A 1
N2A N 0.7174(8) 0.4411(2) 0.9513(5) 0.0179(11) Uani 0.643(4) 1 d . . P A 1
C13A C 1.1984(7) 0.3772(2) 1.0692(5) 0.0298(12) Uani 0.643(4) 1 d D . P A 1
H13A H 1.336688 0.374184 1.048481 0.036 Uiso 0.643(4) 1 calc R U P A 1
C14A C 1.1384(9) 0.35152(19) 1.1677(4) 0.0229(10) Uani 0.643(4) 1 d D . P A 1
H14A H 1.237224 0.331546 1.215802 0.028 Uiso 0.643(4) 1 calc R U P A 1
C15A C 0.9339(9) 0.35456(19) 1.1972(4) 0.0233(11) Uani 0.643(4) 1 d D . P A 1
H15A H 0.895044 0.336247 1.264712 0.028 Uiso 0.643(4) 1 calc R U P A 1
C16A C 0.7882(10) 0.3839(3) 1.1295(5) 0.0264(15) Uani 0.643(4) 1 d D . P A 1
H16A H 0.649352 0.385994 1.149773 0.032 Uiso 0.643(4) 1 calc R U P A 1
S5B S 0.6408(4) 0.44190(14) 0.9691(2) 0.0190(7) Uani 0.357(4) 1 d . . P A 2
N2B N 1.0032(13) 0.4478(3) 0.8881(6) 0.0143(16) Uiso 0.357(4) 1 d . . P A 2
C13B C 1.2146(15) 0.3903(4) 1.0354(8) 0.019(2) Uiso 0.357(4) 1 d D . P A 2
H13B H 1.339749 0.395989 0.999653 0.023 Uiso 0.357(4) 1 calc R U P A 2
C14B C 1.2018(16) 0.3600(4) 1.1349(9) 0.024(2) Uiso 0.357(4) 1 d D . P A 2
H14B H 1.323537 0.343168 1.169206 0.029 Uiso 0.357(4) 1 calc R U P A 2
C15B C 1.0180(17) 0.3531(4) 1.1875(7) 0.015(2) Uiso 0.357(4) 1 d D . P A 2
H15B H 1.017156 0.331816 1.256305 0.018 Uiso 0.357(4) 1 calc R U P A 2
C16B C 0.8377(16) 0.3766(5) 1.1412(11) 0.016(3) Uiso 0.357(4) 1 d D . P A 2
H16B H 0.711892 0.371918 1.176846 0.020 Uiso 0.357(4) 1 calc R U P A 2
S6 S 0.46997(9) 0.73057(3) 0.08496(5) 0.01994(14) Uani 1 1 d . . . . .
S7 S -0.01211(9) 0.73944(3) 0.20209(6) 0.02344(15) Uani 1 1 d . . . . .
N1 N 0.7395(3) 0.49233(8) 0.77702(16) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.4873(3) 0.59726(10) 0.47121(19) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.4141(3) 0.62790(9) 0.38095(19) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.7224(3) 0.53953(9) 0.61465(19) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.3852(3) 0.69503(10) 0.20464(19) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.5267(3) 0.54268(9) 0.66274(19) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.2015(3) 0.69818(10) 0.24915(19) 0.0161(5) Uani 1 1 d . . . . .
C7 C 0.8510(3) 0.50848(10) 0.68515(19) 0.0165(5) Uani 1 1 d . . . . .
H7 H 0.990729 0.499385 0.674218 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5394(3) 0.51325(10) 0.7626(2) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.432317 0.507986 0.812771 0.021 Uiso 1 1 calc R U . . .
C9A C 0.2508(7) 0.7717(2) 0.0320(4) 0.0247(11) Uani 0.732(9) 1 d . . P B 3
H9A1 H 0.257071 0.809837 0.069056 0.030 Uiso 0.732(9) 1 calc R U P B 3
H9A2 H 0.260269 0.777746 -0.050803 0.030 Uiso 0.732(9) 1 calc R U P B 3
C10A C 0.0447(5) 0.7449(2) 0.0510(3) 0.0203(11) Uani 0.732(9) 1 d . . P B 3
H10A H 0.040493 0.705973 0.017230 0.024 Uiso 0.732(9) 1 calc R U P B 3
H10B H -0.064749 0.767939 0.010194 0.024 Uiso 0.732(9) 1 calc R U P B 3
C9B C 0.2064(18) 0.7454(6) 0.0167(10) 0.020(3) Uani 0.268(9) 1 d . . P B 4
H9B1 H 0.220772 0.767988 -0.053565 0.024 Uiso 0.268(9) 1 calc R U P B 4
H9B2 H 0.140512 0.708447 -0.005724 0.024 Uiso 0.268(9) 1 calc R U P B 4
C10B C 0.0652(14) 0.7778(5) 0.0929(9) 0.021(3) Uani 0.268(9) 1 d . . P B 4
H10C H -0.057878 0.790856 0.045949 0.025 Uiso 0.268(9) 1 calc R U P B 4
H10D H 0.138372 0.812342 0.123241 0.025 Uiso 0.268(9) 1 calc R U P B 4
C11 C 0.8181(3) 0.46022(10) 0.86983(19) 0.0151(5) Uani 1 1 d . . . . .
C12 C 1.0437(4) 0.40965(11) 0.9964(2) 0.0254(6) Uani 1 1 d D . . . .
C17 C 0.8461(4) 0.40922(10) 1.0347(2) 0.0194(5) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C3 S1 C1 94.40(11) . . ?
C2 S2 C4 94.88(11) . . ?
C5 S3 C1 94.56(11) . . ?
C2 S4 C6 94.74(11) . . ?
C12 S5A C11 85.70(13) . . ?
C11 N2A C17 112.6(4) . . ?
C14A C13A C12 119.1(4) . . ?
C14A C13A H13A 120.5 . . ?
C12 C13A H13A 120.5 . . ?
C13A C14A C15A 120.8(4) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C16A C15A C14A 120.7(4) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C17 C16A C15A 118.7(5) . . ?
C17 C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C17 S5B C11 82.98(17) . . ?
C11 N2B C12 112.5(6) . . ?
C12 C13B C14B 113.2(9) . . ?
C12 C13B H13B 123.4 . . ?
C14B C13B H13B 123.4 . . ?
C13B C14B C15B 122.7(10) . . ?
C13B C14B H14B 118.6 . . ?
C15B C14B H14B 118.6 . . ?
C16B C15B C14B 120.9(9) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C15B C16B C17 117.7(8) . . ?
C15B C16B H16B 121.1 . . ?
C17 C16B H16B 121.1 . . ?
C4 S6 C9A 104.27(16) . . ?
C4 S6 C9B 95.9(4) . . ?
C10B S7 C6 105.4(3) . . ?
C6 S7 C10A 97.91(14) . . ?
C8 N1 C7 109.98(19) . . ?
C8 N1 C11 125.24(19) . . ?
C7 N1 C11 124.78(19) . . ?
C2 C1 S3 121.75(18) . . ?
C2 C1 S1 121.36(18) . . ?
S3 C1 S1 116.87(13) . . ?
C1 C2 S2 122.76(18) . . ?
C1 C2 S4 122.88(18) . . ?
S2 C2 S4 114.36(13) . . ?
C7 C3 C5 108.5(2) . . ?
C7 C3 S1 134.13(18) . . ?
C5 C3 S1 117.37(17) . . ?
C6 C4 S6 128.63(18) . . ?
C6 C4 S2 117.12(17) . . ?
S6 C4 S2 114.14(12) . . ?
C8 C5 C3 108.2(2) . . ?
C8 C5 S3 135.07(18) . . ?
C3 C5 S3 116.78(17) . . ?
C4 C6 S7 128.15(18) . . ?
C4 C6 S4 117.45(17) . . ?
S7 C6 S4 114.31(13) . . ?
C3 C7 N1 106.8(2) . . ?
C3 C7 H7 126.6 . . ?
N1 C7 H7 126.6 . . ?
C5 C8 N1 106.6(2) . . ?
C5 C8 H8 126.7 . . ?
N1 C8 H8 126.7 . . ?
C10A C9A S6 114.9(3) . . ?
C10A C9A H9A1 108.5 . . ?
S6 C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
S6 C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
C9A C10A S7 114.1(3) . . ?
C9A C10A H10A 108.7 . . ?
S7 C10A H10A 108.7 . . ?
C9A C10A H10B 108.7 . . ?
S7 C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10B C9B S6 114.1(8) . . ?
C10B C9B H9B1 108.7 . . ?
S6 C9B H9B1 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
S6 C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
C9B C10B S7 114.2(9) . . ?
C9B C10B H10C 108.7 . . ?
S7 C10B H10C 108.7 . . ?
C9B C10B H10D 108.7 . . ?
S7 C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N2B C11 N1 124.2(4) . . ?
N2A C11 N1 126.6(3) . . ?
N2B C11 S5B 120.1(4) . . ?
N1 C11 S5B 115.50(18) . . ?
N2A C11 S5A 116.4(3) . . ?
N1 C11 S5A 116.98(16) . . ?
C13B C12 C17 133.8(5) . . ?
C17 C12 C13A 114.5(3) . . ?
C13B C12 N2B 126.9(5) . . ?
C17 C12 N2B 99.1(4) . . ?
C17 C12 S5A 118.9(2) . . ?
C13A C12 S5A 126.5(3) . . ?
C16A C17 C12 126.2(4) . . ?
C16A C17 N2A 127.4(4) . . ?
C12 C17 N2A 106.4(3) . . ?
C12 C17 C16B 111.5(4) . . ?
C12 C17 S5B 124.9(2) . . ?
C16B C17 S5B 123.6(4) . . ?
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 C3 1.744(2) . ?
S1 C1 1.772(2) . ?
S2 C2 1.758(2) . ?
S2 C4 1.765(2) . ?
S3 C5 1.748(2) . ?
S3 C1 1.770(2) . ?
S4 C2 1.759(2) . ?
S4 C6 1.764(2) . ?
S5A C12 1.665(3) . ?
S5A C11 1.772(3) . ?
N2A C11 1.276(6) . ?
N2A C17 1.452(6) . ?
C13A C14A 1.383(7) . ?
C13A C12 1.485(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.378(7) . ?
C15A H15A 0.9500 . ?
C16A C17 1.338(6) . ?
C16A H16A 0.9500 . ?
S5B C17 1.680(4) . ?
S5B C11 1.748(3) . ?
N2B C11 1.243(9) . ?
N2B C12 1.562(7) . ?
C13B C12 1.258(9) . ?
C13B C14B 1.373(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.374(11) . ?
C15B H15B 0.9500 . ?
C16B C17 1.469(12) . ?
C16B H16B 0.9500 . ?
S6 C4 1.753(2) . ?
S6 C9A 1.795(4) . ?
S6 C9B 1.877(11) . ?
S7 C10B 1.669(9) . ?
S7 C6 1.749(2) . ?
S7 C10A 1.843(4) . ?
N1 C8 1.390(3) . ?
N1 C7 1.392(3) . ?
N1 C11 1.393(3) . ?
C1 C2 1.340(3) . ?
C3 C7 1.349(3) . ?
C3 C5 1.428(3) . ?
C4 C6 1.338(3) . ?
C5 C8 1.358(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9A C10A 1.509(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C9B C10B 1.525(18) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C12 C17 1.390(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C13A C14A C15A 1.7(6) . . . . ?
C13A C14A C15A C16A -0.8(7) . . . . ?
C14A C15A C16A C17 0.2(8) . . . . ?
C12 C13B C14B C15B -1.4(12) . . . . ?
C13B C14B C15B C16B 0.1(16) . . . . ?
C14B C15B C16B C17 0.0(16) . . . . ?
C5 S3 C1 C2 180.0(2) . . . . ?
C5 S3 C1 S1 -1.67(15) . . . . ?
C3 S1 C1 C2 179.6(2) . . . . ?
C3 S1 C1 S3 1.27(15) . . . . ?
S3 C1 C2 S2 179.00(12) . . . . ?
S1 C1 C2 S2 0.7(3) . . . . ?
S3 C1 C2 S4 -1.8(3) . . . . ?
S1 C1 C2 S4 179.91(12) . . . . ?
C4 S2 C2 C1 -169.1(2) . . . . ?
C4 S2 C2 S4 11.70(14) . . . . ?
C6 S4 C2 C1 169.0(2) . . . . ?
C6 S4 C2 S2 -11.76(14) . . . . ?
C1 S1 C3 C7 178.1(2) . . . . ?
C1 S1 C3 C5 -0.19(19) . . . . ?
C9A S6 C4 C6 -1.3(3) . . . . ?
C9B S6 C4 C6 -21.7(5) . . . . ?
C9A S6 C4 S2 174.6(2) . . . . ?
C9B S6 C4 S2 154.2(4) . . . . ?
C2 S2 C4 C6 -7.0(2) . . . . ?
C2 S2 C4 S6 176.57(13) . . . . ?
C7 C3 C5 C8 0.0(3) . . . . ?
S1 C3 C5 C8 178.71(17) . . . . ?
C7 C3 C5 S3 -179.67(16) . . . . ?
S1 C3 C5 S3 -1.0(2) . . . . ?
C1 S3 C5 C8 -178.0(3) . . . . ?
C1 S3 C5 C3 1.53(19) . . . . ?
S6 C4 C6 S7 -0.5(4) . . . . ?
S2 C4 C6 S7 -176.36(14) . . . . ?
S6 C4 C6 S4 175.66(14) . . . . ?
S2 C4 C6 S4 -0.2(3) . . . . ?
C10B S7 C6 C4 -3.3(5) . . . . ?
C10A S7 C6 C4 26.1(3) . . . . ?
C10B S7 C6 S4 -179.6(5) . . . . ?
C10A S7 C6 S4 -150.15(18) . . . . ?
C2 S4 C6 C4 7.2(2) . . . . ?
C2 S4 C6 S7 -176.05(13) . . . . ?
C5 C3 C7 N1 -0.3(3) . . . . ?
S1 C3 C7 N1 -178.70(18) . . . . ?
C8 N1 C7 C3 0.5(3) . . . . ?
C11 N1 C7 C3 -179.1(2) . . . . ?
C3 C5 C8 N1 0.3(3) . . . . ?
S3 C5 C8 N1 179.88(19) . . . . ?
C7 N1 C8 C5 -0.5(3) . . . . ?
C11 N1 C8 C5 179.1(2) . . . . ?
C4 S6 C9A C10A -31.8(5) . . . . ?
S6 C9A C10A S7 65.9(5) . . . . ?
C6 S7 C10A C9A -58.2(4) . . . . ?
C4 S6 C9B C10B 55.6(10) . . . . ?
S6 C9B C10B S7 -70.2(13) . . . . ?
C6 S7 C10B C9B 38.1(10) . . . . ?
C12 N2B C11 N1 -178.0(3) . . . . ?
C12 N2B C11 S5B 6.9(6) . . . . ?
C17 N2A C11 N1 -179.9(3) . . . . ?
C17 N2A C11 S5A 2.3(5) . . . . ?
C8 N1 C11 N2B -170.9(4) . . . . ?
C7 N1 C11 N2B 8.7(5) . . . . ?
C8 N1 C11 N2A 5.9(5) . . . . ?
C7 N1 C11 N2A -174.5(4) . . . . ?
C8 N1 C11 S5B 4.4(3) . . . . ?
C7 N1 C11 S5B -176.0(2) . . . . ?
C8 N1 C11 S5A -176.31(18) . . . . ?
C7 N1 C11 S5A 3.3(3) . . . . ?
C17 S5B C11 N2B -5.0(4) . . . . ?
C17 S5B C11 N1 179.4(2) . . . . ?
C12 S5A C11 N2A -2.6(3) . . . . ?
C12 S5A C11 N1 179.40(19) . . . . ?
C14B C13B C12 C17 3.4(10) . . . . ?
C14B C13B C12 N2B 177.4(6) . . . . ?
C14A C13A C12 C17 -1.9(5) . . . . ?
C14A C13A C12 S5A -178.2(3) . . . . ?
C11 N2B C12 C13B 179.6(6) . . . . ?
C11 N2B C12 C17 -4.8(5) . . . . ?
C11 S5A C12 C17 2.2(2) . . . . ?
C11 S5A C12 C13A 178.4(3) . . . . ?
C15A C16A C17 C12 -0.6(8) . . . . ?
C15A C16A C17 N2A 178.9(5) . . . . ?
C13A C12 C17 C16A 1.4(5) . . . . ?
S5A C12 C17 C16A 178.0(4) . . . . ?
C13A C12 C17 N2A -178.1(3) . . . . ?
S5A C12 C17 N2A -1.5(3) . . . . ?
C13B C12 C17 C16B -3.3(9) . . . . ?
N2B C12 C17 C16B -178.5(6) . . . . ?
C13B C12 C17 S5B 176.4(6) . . . . ?
N2B C12 C17 S5B 1.2(4) . . . . ?
C11 N2A C17 C16A 179.9(5) . . . . ?
C11 N2A C17 C12 -0.5(5) . . . . ?
C15B C16B C17 C12 1.2(13) . . . . ?
C15B C16B C17 S5B -178.5(7) . . . . ?
C11 S5B C17 C12 1.6(3) . . . . ?
C11 S5B C17 C16B -178.8(7) . . . . ?
