#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/17/2221729.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_2221729
loop_
_publ_author_name
'Peng, Juhua'
'Han, Zhengguo'
'Ma, Ning'
'Tu, Shujiang'
_publ_section_title
3,6-Dimethyl-1-phenyl-4-(2-thienyl)-8-(2-thienylmethylene)-5,6,7,8-tetrahydro-1H-pyrazolo[3,4-b][1,6]naphthyridine
_journal_coeditor_code           HK2672
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1109
_journal_page_last               o1110
_journal_paper_doi               10.1107/S1600536809014810
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H22 N4 S2'
_chemical_formula_moiety         'C26 H22 N4 S2'
_chemical_formula_sum            'C26 H22 N4 S2'
_chemical_formula_weight         454.60
_chemical_melting_point_gt       452
_chemical_melting_point_lt       453
_chemical_name_systematic
;3,6-Dimethyl-1-phenyl-4-(2-thienyl)-8-(2-thienylmethylene)-5,6,7,8-tetrahydro-
1H-pyrazolo[3,4-b][1,6]naphthyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.785(2)
_cell_angle_beta                 102.3640(10)
_cell_angle_gamma                104.2010(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7187(16)
_cell_length_b                   10.9704(19)
_cell_length_c                   11.153(2)
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.844
_cell_measurement_theta_min      2.262
_cell_volume                     1131.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5846
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                2322
_reflns_number_total             3918
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2672.cif
_cod_data_source_block           I
_cod_original_cell_volume        1131.0(3)
_cod_database_code               2221729
_cod_database_fobs_code          2221729
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 1.09086(12) 0.85725(11) 1.54317(11) 0.0768(4) Uani d . 1 . .
S S2 0.32900(12) 0.10633(12) 1.04051(11) 0.0826(4) Uani d . 1 . .
N N1 0.5616(3) 0.2524(3) 1.5917(3) 0.0481(7) Uani d . 1 . .
N N2 0.4340(3) 0.1519(3) 1.5362(3) 0.0529(8) Uani d . 1 . .
N N3 0.6907(3) 0.4256(3) 1.5345(3) 0.0442(7) Uani d . 1 . .
N N4 0.7120(3) 0.5378(3) 1.2194(3) 0.0507(7) Uani d . 1 . .
C C1 0.3741(3) 0.1548(3) 1.4219(3) 0.0477(9) Uani d . 1 . .
C C2 0.4614(3) 0.2600(3) 1.3994(3) 0.0432(8) Uani d . 1 . .
C C3 0.5805(3) 0.3207(3) 1.5104(3) 0.0417(8) Uani d . 1 . .
C C4 0.4568(3) 0.3106(3) 1.2988(3) 0.0416(8) Uani d . 1 . .
C C5 0.5739(3) 0.4802(4) 1.2173(3) 0.0518(9) Uani d . 1 . .
H H5A 0.5198 0.4087 1.1282 0.062 Uiso calc R 1 . .
H H5B 0.5338 0.5520 1.2358 0.062 Uiso calc R 1 . .
C C6 0.5706(3) 0.4201(3) 1.3199(3) 0.0432(8) Uani d . 1 . .
C C7 0.6845(3) 0.4735(3) 1.4386(3) 0.0417(8) Uani d . 1 . .
C C8 0.8071(3) 0.5867(3) 1.4584(3) 0.0435(8) Uani d . 1 . .
C C9 0.7958(4) 0.6439(4) 1.3528(4) 0.0565(10) Uani d . 1 . .
H H9A 0.7567 0.7160 1.3767 0.068 Uiso calc R 1 . .
H H9B 0.8861 0.6849 1.3509 0.068 Uiso calc R 1 . .
C C10 0.6506(3) 0.2705(3) 1.7162(3) 0.0458(8) Uani d . 1 . .
C C11 0.5969(4) 0.2282(4) 1.8042(4) 0.0588(10) Uani d . 1 . .
H H11 0.5032 0.1886 1.7824 0.071 Uiso calc R 1 . .
C C12 0.6838(4) 0.2456(4) 1.9247(4) 0.0659(11) Uani d . 1 . .
H H12 0.6477 0.2174 1.9836 0.079 Uiso calc R 1 . .
C C13 0.8214(4) 0.3032(4) 1.9589(4) 0.0690(11) Uani d . 1 . .
H H13 0.8788 0.3151 2.0405 0.083 Uiso calc R 1 . .
C C14 0.8741(4) 0.3437(4) 1.8704(4) 0.0643(11) Uani d . 1 . .
H H14 0.9679 0.3820 1.8923 0.077 Uiso calc R 1 . .
C C15 0.7896(4) 0.3281(4) 1.7496(4) 0.0555(10) Uani d . 1 . .
H H15 0.8265 0.3564 1.6911 0.067 Uiso calc R 1 . .
C C16 0.2334(4) 0.0573(4) 1.3364(4) 0.0625(11) Uani d . 1 . .
H H16A 0.2020 -0.0031 1.3773 0.094 Uiso calc R 1 . .
H H16B 0.2341 0.0036 1.2485 0.094 Uiso calc R 1 . .
H H16C 0.1737 0.1087 1.3284 0.094 Uiso calc R 1 . .
C C17 0.3367(3) 0.2461(3) 1.1741(3) 0.0459(8) Uani d . 1 . .
C C18 0.2173(3) 0.2811(4) 1.1483(3) 0.0498(9) Uani d . 1 . .
H H18 0.2016 0.3556 1.2057 0.060 Uiso calc R 1 . .
C C19 0.1251(4) 0.1809(5) 1.0180(4) 0.0675(11) Uani d . 1 . .
H H19 0.0395 0.1832 0.9821 0.081 Uiso calc R 1 . .
C C20 0.1702(4) 0.0850(4) 0.9523(4) 0.0657(11) Uani d . 1 . .
H H20 0.1202 0.0143 0.8675 0.079 Uiso calc R 1 . .
C C21 0.7112(4) 0.5941(4) 1.1182(4) 0.0688(11) Uani d . 1 . .
H H21A 0.6811 0.6719 1.1425 0.103 Uiso calc R 1 . .
H H21B 0.6506 0.5245 1.0320 0.103 Uiso calc R 1 . .
H H21C 0.8015 0.6230 1.1136 0.103 Uiso calc R 1 . .
C C22 0.9196(3) 0.6288(3) 1.5629(3) 0.0482(9) Uani d . 1 . .
H H22 0.9119 0.5826 1.6186 0.058 Uiso calc R 1 . .
C C23 1.0514(4) 0.7338(3) 1.6046(3) 0.0480(9) Uani d . 1 . .
C C24 1.1687(3) 0.7475(3) 1.7027(3) 0.0425(8) Uani d . 1 . .
H H24 1.1705 0.6932 1.7511 0.051 Uiso calc R 1 . .
C C25 1.2830(4) 0.8555(4) 1.7167(4) 0.0665(11) Uani d . 1 . .
H H25 1.3696 0.8787 1.7750 0.080 Uiso calc R 1 . .
C C26 1.2548(4) 0.9214(4) 1.6380(4) 0.0740(13) Uani d . 1 . .
H H26 1.3193 0.9945 1.6364 0.089 Uiso calc R 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'
N N 0.0061 0.0033 '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
C26 S1 C23 . . 93.1(2) ?
C20 S2 C17 . . 92.60(19) ?
C3 N1 N2 . . 110.2(3) ?
C3 N1 C10 . . 130.4(3) ?
N2 N1 C10 . . 119.4(3) ?
C1 N2 N1 . . 107.4(3) ?
C3 N3 C7 . . 114.8(3) ?
C5 N4 C9 . . 110.4(3) ?
C5 N4 C21 . . 110.0(3) ?
C9 N4 C21 . . 110.6(3) ?
N2 C1 C2 . . 110.4(3) ?
N2 C1 C16 . . 120.6(3) ?
C2 C1 C16 . . 129.0(3) ?
C3 C2 C4 . . 117.5(3) ?
C3 C2 C1 . . 105.4(3) ?
C4 C2 C1 . . 137.1(3) ?
N3 C3 N1 . . 126.3(3) ?
N3 C3 C2 . . 127.1(3) ?
N1 C3 C2 . . 106.6(3) ?
C6 C4 C2 . . 117.1(3) ?
C6 C4 C17 . . 122.2(3) ?
C2 C4 C17 . . 120.6(3) ?
N4 C5 C6 . . 111.5(3) ?
N4 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
N4 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
C4 C6 C7 . . 119.5(3) ?
C4 C6 C5 . . 120.5(3) ?
C7 C6 C5 . . 120.0(3) ?
N3 C7 C6 . . 124.0(3) ?
N3 C7 C8 . . 116.7(3) ?
C6 C7 C8 . . 119.3(3) ?
C22 C8 C7 . . 119.9(3) ?
C22 C8 C9 . . 124.1(3) ?
C7 C8 C9 . . 115.9(3) ?
N4 C9 C8 . . 112.0(3) ?
N4 C9 H9A . . 109.2 ?
C8 C9 H9A . . 109.2 ?
N4 C9 H9B . . 109.2 ?
C8 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C15 C10 C11 . . 119.6(3) ?
C15 C10 N1 . . 120.7(3) ?
C11 C10 N1 . . 119.7(3) ?
C12 C11 C10 . . 119.4(4) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C13 C12 C11 . . 121.3(4) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 C14 . . 118.9(4) ?
C12 C13 H13 . . 120.5 ?
C14 C13 H13 . . 120.5 ?
C13 C14 C15 . . 121.0(4) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C10 C15 C14 . . 119.8(4) ?
C10 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C1 C16 H16A . . 109.5 ?
C1 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C1 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C4 . . 128.8(3) ?
C18 C17 S2 . . 111.7(2) ?
C4 C17 S2 . . 119.5(3) ?
C17 C18 C19 . . 108.0(3) ?
C17 C18 H18 . . 126.0 ?
C19 C18 H18 . . 126.0 ?
C20 C19 C18 . . 115.7(4) ?
C20 C19 H19 . . 122.2 ?
C18 C19 H19 . . 122.2 ?
C19 C20 S2 . . 112.1(3) ?
C19 C20 H20 . . 124.0 ?
S2 C20 H20 . . 124.0 ?
N4 C21 H21A . . 109.5 ?
N4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C8 C22 C23 . . 131.3(3) ?
C8 C22 H22 . . 114.4 ?
C23 C22 H22 . . 114.4 ?
C24 C23 C22 . . 123.9(3) ?
C24 C23 S1 . . 109.9(2) ?
C22 C23 S1 . . 126.2(3) ?
C23 C24 C25 . . 110.4(3) ?
C23 C24 H24 . . 124.8 ?
C25 C24 H24 . . 124.8 ?
C26 C25 C24 . . 114.0(4) ?
C26 C25 H25 . . 123.0 ?
C24 C25 H25 . . 123.0 ?
C25 C26 S1 . . 112.5(3) ?
C25 C26 H26 . . 123.7 ?
S1 C26 H26 . . 123.7 ?
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 C26 . 1.672(5) ?
S1 C23 . 1.718(4) ?
S2 C20 . 1.689(4) ?
S2 C17 . 1.708(3) ?
N1 C3 . 1.375(4) ?
N1 N2 . 1.381(3) ?
N1 C10 . 1.424(4) ?
N2 C1 . 1.314(4) ?
N3 C3 . 1.334(4) ?
N3 C7 . 1.338(4) ?
N4 C5 . 1.451(4) ?
N4 C9 . 1.455(4) ?
N4 C21 . 1.458(4) ?
C1 C2 . 1.428(4) ?
C1 C16 . 1.493(5) ?
C2 C3 . 1.398(4) ?
C2 C4 . 1.407(4) ?
C4 C6 . 1.398(4) ?
C4 C17 . 1.487(4) ?
C5 C6 . 1.504(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.420(4) ?
C7 C8 . 1.486(4) ?
C8 C22 . 1.336(5) ?
C8 C9 . 1.508(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C15 . 1.379(5) ?
C10 C11 . 1.389(5) ?
C11 C12 . 1.384(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.363(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.379(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.381(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.423(5) ?
C18 C19 . 1.438(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.325(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.448(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.417(5) ?
C24 C25 . 1.417(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.344(6) ?
C25 H25 . 0.9300 ?
C26 H26 . 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
C26 H26 N2 1_665 0.93 2.57 3.445(3) 157 yes
C20 H20 Cg6 1_666 0.93 2.93 3.680(3) 139 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
C3 N1 N2 C1 . . . . 0.9(4) ?
C10 N1 N2 C1 . . . . -178.9(3) ?
N1 N2 C1 C2 . . . . -0.7(4) ?
N1 N2 C1 C16 . . . . 179.8(3) ?
N2 C1 C2 C3 . . . . 0.3(4) ?
C16 C1 C2 C3 . . . . 179.7(3) ?
N2 C1 C2 C4 . . . . 178.8(4) ?
C16 C1 C2 C4 . . . . -1.8(7) ?
C7 N3 C3 N1 . . . . 179.3(3) ?
C7 N3 C3 C2 . . . . -1.6(5) ?
N2 N1 C3 N3 . . . . 178.5(3) ?
C10 N1 C3 N3 . . . . -1.8(6) ?
N2 N1 C3 C2 . . . . -0.7(4) ?
C10 N1 C3 C2 . . . . 179.0(3) ?
C4 C2 C3 N3 . . . . 2.2(5) ?
C1 C2 C3 N3 . . . . -178.9(3) ?
C4 C2 C3 N1 . . . . -178.6(3) ?
C1 C2 C3 N1 . . . . 0.3(4) ?
C3 C2 C4 C6 . . . . -1.7(5) ?
C1 C2 C4 C6 . . . . 180.0(4) ?
C3 C2 C4 C17 . . . . 176.6(3) ?
C1 C2 C4 C17 . . . . -1.8(6) ?
C9 N4 C5 C6 . . . . -58.1(4) ?
C21 N4 C5 C6 . . . . 179.6(3) ?
C2 C4 C6 C7 . . . . 0.8(5) ?
C17 C4 C6 C7 . . . . -177.4(3) ?
C2 C4 C6 C5 . . . . -180.0(3) ?
C17 C4 C6 C5 . . . . 1.8(5) ?
N4 C5 C6 C4 . . . . -151.4(3) ?
N4 C5 C6 C7 . . . . 27.8(4) ?
C3 N3 C7 C6 . . . . 0.6(5) ?
C3 N3 C7 C8 . . . . -177.7(3) ?
C4 C6 C7 N3 . . . . -0.3(5) ?
C5 C6 C7 N3 . . . . -179.5(3) ?
C4 C6 C7 C8 . . . . 177.9(3) ?
C5 C6 C7 C8 . . . . -1.3(5) ?
N3 C7 C8 C22 . . . . 4.8(5) ?
C6 C7 C8 C22 . . . . -173.6(3) ?
N3 C7 C8 C9 . . . . -177.2(3) ?
C6 C7 C8 C9 . . . . 4.5(5) ?
C5 N4 C9 C8 . . . . 62.2(4) ?
C21 N4 C9 C8 . . . . -175.8(3) ?
C22 C8 C9 N4 . . . . 143.5(3) ?
C7 C8 C9 N4 . . . . -34.4(4) ?
C3 N1 C10 C15 . . . . -24.3(6) ?
N2 N1 C10 C15 . . . . 155.4(3) ?
C3 N1 C10 C11 . . . . 156.4(3) ?
N2 N1 C10 C11 . . . . -23.9(5) ?
C15 C10 C11 C12 . . . . 0.5(6) ?
N1 C10 C11 C12 . . . . 179.8(3) ?
C10 C11 C12 C13 . . . . -0.1(6) ?
C11 C12 C13 C14 . . . . -0.5(6) ?
C12 C13 C14 C15 . . . . 0.8(6) ?
C11 C10 C15 C14 . . . . -0.2(6) ?
N1 C10 C15 C14 . . . . -179.5(3) ?
C13 C14 C15 C10 . . . . -0.4(6) ?
C6 C4 C17 C18 . . . . -90.7(4) ?
C2 C4 C17 C18 . . . . 91.2(4) ?
C6 C4 C17 S2 . . . . 92.1(4) ?
C2 C4 C17 S2 . . . . -86.1(4) ?
C20 S2 C17 C18 . . . . -2.6(3) ?
C20 S2 C17 C4 . . . . 175.1(3) ?
C4 C17 C18 C19 . . . . -174.7(3) ?
S2 C17 C18 C19 . . . . 2.8(4) ?
C17 C18 C19 C20 . . . . -1.6(5) ?
C18 C19 C20 S2 . . . . -0.4(5) ?
C17 S2 C20 C19 . . . . 1.7(3) ?
C7 C8 C22 C23 . . . . 179.2(3) ?
C9 C8 C22 C23 . . . . 1.3(6) ?
C8 C22 C23 C24 . . . . -166.9(4) ?
C8 C22 C23 S1 . . . . 12.1(6) ?
C26 S1 C23 C24 . . . . 1.5(3) ?
C26 S1 C23 C22 . . . . -177.6(3) ?
C22 C23 C24 C25 . . . . 177.2(3) ?
S1 C23 C24 C25 . . . . -1.9(3) ?
C23 C24 C25 C26 . . . . 1.4(4) ?
C24 C25 C26 S1 . . . . -0.2(5) ?
C23 S1 C26 C25 . . . . -0.8(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24742224
