#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/80/2228093.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_2228093
loop_
_publ_author_name
'Zhang, Liang-Wei'
'Wu, Wen-Yu'
'Su, Zhong-Xing'
'Zhang, Ai-Jiang'
'Liu, Xiang'
_publ_section_title
;
 1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
;
_journal_coeditor_code           XU5002
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2229
_journal_paper_doi               10.1107/S160053681003062X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H24 N2 O2 S4'
_chemical_formula_moiety         'C30 H24 N2 O2 S4'
_chemical_formula_sum            'C30 H24 N2 O2 S4'
_chemical_formula_weight         572.75
_chemical_name_systematic
;
1,2-Bis{2-[(1,3-benzothiazol-2-yl)sulfanylmethyl]phenoxy}ethane
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.4220(10)
_cell_angle_beta                 76.2850(10)
_cell_angle_gamma                68.9930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8194(6)
_cell_length_b                   10.7740(8)
_cell_length_c                   14.0716(9)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.27
_cell_volume                     1348.32(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7093
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0435
_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)+(0.0313P)²+0.6717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3531
_reflns_number_total             4947
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5002.cif
_cod_data_source_block           I
_cod_database_code               2228093
_cod_database_fobs_code          2228093
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 0.25411(9) 0.18208(8) 0.27373(6) 0.0552(2) Uani d . 1 . .
S S2 0.38885(9) 0.13160(8) 0.44913(6) 0.0523(2) Uani d . 1 . .
S S3 0.47855(8) 0.88320(7) 0.11847(5) 0.0451(2) Uani d . 1 . .
S S4 0.80655(8) 0.86358(8) 0.05966(5) 0.0463(2) Uani d . 1 . .
N N1 0.1731(2) 0.3580(2) 0.40420(16) 0.0432(6) Uani d . 1 . .
N N2 0.6259(2) 0.9606(2) 0.22042(15) 0.0402(5) Uani d . 1 . .
O O1 0.5007(2) 0.38268(19) 0.38482(13) 0.0479(5) Uani d . 1 . .
O O2 0.4699(2) 0.58394(19) 0.16478(13) 0.0474(5) Uani d . 1 . .
C C1 0.0873(3) 0.4137(3) 0.33328(18) 0.0387(6) Uani d . 1 . .
C C2 -0.0182(3) 0.5403(3) 0.3337(2) 0.0503(7) Uani d . 1 . .
H H2 -0.0354 0.5968 0.3831 0.060 Uiso calc R 1 . .
C C3 -0.0972(3) 0.5814(3) 0.2596(2) 0.0531(8) Uani d . 1 . .
H H3 -0.1679 0.6664 0.2591 0.064 Uiso calc R 1 . .
C C4 -0.0727(3) 0.4980(3) 0.1859(2) 0.0536(8) Uani d . 1 . .
H H4 -0.1282 0.5274 0.1372 0.064 Uiso calc R 1 . .
C C5 0.0320(3) 0.3725(3) 0.1834(2) 0.0512(8) Uani d . 1 . .
H H5 0.0485 0.3168 0.1336 0.061 Uiso calc R 1 . .
C C6 0.1124(3) 0.3313(3) 0.2573(2) 0.0413(6) Uani d . 1 . .
C C7 0.2632(3) 0.2401(3) 0.38187(19) 0.0407(6) Uani d . 1 . .
C C8 0.3907(3) 0.2396(3) 0.53801(19) 0.0484(7) Uani d . 1 . .
H H8A 0.3180 0.3272 0.5299 0.058 Uiso calc R 1 . .
H H8B 0.3612 0.2041 0.6036 0.058 Uiso calc R 1 . .
C C9 0.5399(3) 0.2527(3) 0.52779(18) 0.0396(6) Uani d . 1 . .
C C10 0.6279(3) 0.1936(3) 0.5960(2) 0.0530(8) Uani d . 1 . .
H H10 0.5951 0.1419 0.6484 0.064 Uiso calc R 1 . .
C C11 0.7635(4) 0.2098(4) 0.5880(2) 0.0670(10) Uani d . 1 . .
H H11 0.8214 0.1688 0.6344 0.080 Uiso calc R 1 . .
C C12 0.8124(4) 0.2859(4) 0.5117(2) 0.0664(9) Uani d . 1 . .
H H12 0.9034 0.2973 0.5068 0.080 Uiso calc R 1 . .
C C13 0.7282(3) 0.3463(3) 0.4420(2) 0.0520(8) Uani d . 1 . .
H H13 0.7623 0.3978 0.3900 0.062 Uiso calc R 1 . .
C C14 0.5929(3) 0.3296(3) 0.44972(19) 0.0399(6) Uani d . 1 . .
C C15 0.5447(3) 0.4641(3) 0.30440(19) 0.0445(7) Uani d . 1 . .
H H15A 0.6418 0.4161 0.2664 0.053 Uiso calc R 1 . .
H H15B 0.5490 0.5437 0.3270 0.053 Uiso calc R 1 . .
C C16 0.4271(3) 0.4995(3) 0.24431(18) 0.0432(7) Uani d . 1 . .
H H16A 0.4244 0.4202 0.2204 0.052 Uiso calc R 1 . .
H H16B 0.3297 0.5458 0.2827 0.052 Uiso calc R 1 . .
C C17 0.3904(3) 0.6233(2) 0.09199(18) 0.0364(6) Uani d . 1 . .
C C18 0.2737(3) 0.5827(3) 0.0873(2) 0.0430(7) Uani d . 1 . .
H H18 0.2423 0.5267 0.1367 0.052 Uiso calc R 1 . .
C C19 0.2042(3) 0.6262(3) 0.0083(2) 0.0453(7) Uani d . 1 . .
H H19 0.1255 0.5993 0.0051 0.054 Uiso calc R 1 . .
C C20 0.2497(3) 0.7087(3) -0.0653(2) 0.0459(7) Uani d . 1 . .
H H20 0.2030 0.7366 -0.1185 0.055 Uiso calc R 1 . .
C C21 0.3653(3) 0.7495(3) -0.05950(18) 0.0411(7) Uani d . 1 . .
H H21 0.3958 0.8056 -0.1093 0.049 Uiso calc R 1 . .
C C22 0.4369(3) 0.7090(2) 0.01829(18) 0.0353(6) Uani d . 1 . .
C C23 0.5585(3) 0.7579(3) 0.02708(18) 0.0398(6) Uani d . 1 . .
H H23A 0.5961 0.7963 -0.0354 0.048 Uiso calc R 1 . .
H H23B 0.6403 0.6848 0.0472 0.048 Uiso calc R 1 . .
C C24 0.6343(3) 0.9053(3) 0.14192(18) 0.0363(6) Uani d . 1 . .
C C25 0.7615(3) 0.9749(3) 0.21972(18) 0.0371(6) Uani d . 1 . .
C C26 0.7899(3) 1.0335(3) 0.2921(2) 0.0515(8) Uani d . 1 . .
H H26 0.7157 1.0665 0.3465 0.062 Uiso calc R 1 . .
C C27 0.9282(3) 1.0417(3) 0.2820(2) 0.0547(8) Uani d . 1 . .
H H27 0.9481 1.0807 0.3299 0.066 Uiso calc R 1 . .
C C28 1.0395(3) 0.9924(3) 0.2009(2) 0.0513(8) Uani d . 1 . .
H H28 1.1328 0.9994 0.1954 0.062 Uiso calc R 1 . .
C C29 1.0153(3) 0.9342(3) 0.1293(2) 0.0474(7) Uani d . 1 . .
H H29 1.0908 0.9005 0.0757 0.057 Uiso calc R 1 . .
C C30 0.8741(3) 0.9266(3) 0.13876(18) 0.0374(6) Uani d . 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'
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
C6 S1 C7 . . 88.75(13) ?
C7 S2 C8 . . 102.31(13) ?
C24 S3 C23 . . 103.19(12) ?
C30 S4 C24 . . 88.64(12) ?
C7 N1 C1 . . 110.3(2) ?
C24 N2 C25 . . 110.1(2) ?
C14 O1 C15 . . 117.9(2) ?
C17 O2 C16 . . 118.58(19) ?
C2 C1 N1 . . 125.3(2) ?
C2 C1 C6 . . 119.4(2) ?
N1 C1 C6 . . 115.3(2) ?
C3 C2 C1 . . 119.0(3) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 120.9(3) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 121.3(3) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C4 C5 C6 . . 118.0(3) ?
C4 C5 H5 . . 121.0 ?
C6 C5 H5 . . 121.0 ?
C5 C6 C1 . . 121.5(3) ?
C5 C6 S1 . . 129.4(2) ?
C1 C6 S1 . . 109.18(19) ?
N1 C7 S2 . . 126.9(2) ?
N1 C7 S1 . . 116.4(2) ?
S2 C7 S1 . . 116.72(16) ?
C9 C8 S2 . . 112.85(19) ?
C9 C8 H8A . . 109.0 ?
S2 C8 H8A . . 109.0 ?
C9 C8 H8B . . 109.0 ?
S2 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C14 . . 117.8(3) ?
C10 C9 C8 . . 121.6(3) ?
C14 C9 C8 . . 120.6(2) ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C12 C11 C10 . . 119.8(3) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 120.7(3) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C14 C13 C12 . . 119.5(3) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
O1 C14 C13 . . 125.0(2) ?
O1 C14 C9 . . 114.2(2) ?
C13 C14 C9 . . 120.8(2) ?
O1 C15 C16 . . 105.2(2) ?
O1 C15 H15A . . 110.7 ?
C16 C15 H15A . . 110.7 ?
O1 C15 H15B . . 110.7 ?
C16 C15 H15B . . 110.7 ?
H15A C15 H15B . . 108.8 ?
O2 C16 C15 . . 104.9(2) ?
O2 C16 H16A . . 110.8 ?
C15 C16 H16A . . 110.8 ?
O2 C16 H16B . . 110.8 ?
C15 C16 H16B . . 110.8 ?
H16A C16 H16B . . 108.8 ?
O2 C17 C18 . . 124.5(2) ?
O2 C17 C22 . . 115.0(2) ?
C18 C17 C22 . . 120.5(2) ?
C17 C18 C19 . . 119.3(2) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C20 C19 C18 . . 121.0(3) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 119.2(2) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C20 C21 C22 . . 121.6(3) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C21 C22 C17 . . 118.3(2) ?
C21 C22 C23 . . 121.8(2) ?
C17 C22 C23 . . 119.8(2) ?
C22 C23 S3 . . 107.34(17) ?
C22 C23 H23A . . 110.2 ?
S3 C23 H23A . . 110.2 ?
C22 C23 H23B . . 110.2 ?
S3 C23 H23B . . 110.2 ?
H23A C23 H23B . . 108.5 ?
N2 C24 S3 . . 120.79(19) ?
N2 C24 S4 . . 116.25(19) ?
S3 C24 S4 . . 122.87(15) ?
N2 C25 C30 . . 115.4(2) ?
N2 C25 C26 . . 125.1(2) ?
C30 C25 C26 . . 119.5(2) ?
C27 C26 C25 . . 119.1(3) ?
C27 C26 H26 . . 120.5 ?
C25 C26 H26 . . 120.5 ?
C26 C27 C28 . . 120.7(3) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C29 C28 C27 . . 121.6(3) ?
C29 C28 H28 . . 119.2 ?
C27 C28 H28 . . 119.2 ?
C28 C29 C30 . . 118.0(3) ?
C28 C29 H29 . . 121.0 ?
C30 C29 H29 . . 121.0 ?
C29 C30 C25 . . 121.2(2) ?
C29 C30 S4 . . 129.3(2) ?
C25 C30 S4 . . 109.55(19) ?
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 C6 . 1.739(3) ?
S1 C7 . 1.752(3) ?
S2 C7 . 1.736(3) ?
S2 C8 . 1.824(3) ?
S3 C24 . 1.740(3) ?
S3 C23 . 1.820(3) ?
S4 C30 . 1.736(3) ?
S4 C24 . 1.751(3) ?
N1 C7 . 1.290(3) ?
N1 C1 . 1.394(3) ?
N2 C24 . 1.295(3) ?
N2 C25 . 1.393(3) ?
O1 C14 . 1.365(3) ?
O1 C15 . 1.419(3) ?
O2 C17 . 1.366(3) ?
O2 C16 . 1.428(3) ?
C1 C2 . 1.386(4) ?
C1 C6 . 1.400(4) ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.383(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.373(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.385(4) ?
C5 H5 . 0.9300 ?
C8 C9 . 1.494(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.383(4) ?
C9 C14 . 1.401(4) ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.364(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.381(4) ?
C13 H13 . 0.9300 ?
C15 C16 . 1.501(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.383(3) ?
C17 C22 . 1.400(3) ?
C18 C19 . 1.383(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.379(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.379(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.502(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C25 C30 . 1.392(3) ?
C25 C26 . 1.394(4) ?
C26 C27 . 1.365(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.390(4) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.361(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.392(4) ?
C29 H29 . 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
C3 H3 Cg2 1_455 0.93 2.91 3.727(3) 147
C13 H13 Cg3 1_655 0.93 2.87 3.705(3) 149
C18 H18 Cg3 1_555 0.93 2.81 3.636(3) 149
C21 H21 Cg2 2_675 0.93 2.78 3.457(3) 131
C29 H29 Cg5 1_655 0.93 2.79 3.559(3) 141
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
C7 N1 C1 C2 . . . . -178.5(3) ?
C7 N1 C1 C6 . . . . 2.0(3) ?
N1 C1 C2 C3 . . . . -178.7(3) ?
C6 C1 C2 C3 . . . . 0.8(4) ?
C1 C2 C3 C4 . . . . 0.3(4) ?
C2 C3 C4 C5 . . . . -0.8(5) ?
C3 C4 C5 C6 . . . . 0.3(5) ?
C4 C5 C6 C1 . . . . 0.8(4) ?
C4 C5 C6 S1 . . . . -178.3(2) ?
C2 C1 C6 C5 . . . . -1.4(4) ?
N1 C1 C6 C5 . . . . 178.2(2) ?
C2 C1 C6 S1 . . . . 178.0(2) ?
N1 C1 C6 S1 . . . . -2.5(3) ?
C7 S1 C6 C5 . . . . -179.0(3) ?
C7 S1 C6 C1 . . . . 1.8(2) ?
C1 N1 C7 S2 . . . . -178.76(19) ?
C1 N1 C7 S1 . . . . -0.5(3) ?
C8 S2 C7 N1 . . . . -12.9(3) ?
C8 S2 C7 S1 . . . . 168.86(15) ?
C6 S1 C7 N1 . . . . -0.8(2) ?
C6 S1 C7 S2 . . . . 177.66(16) ?
C7 S2 C8 C9 . . . . -117.2(2) ?
S2 C8 C9 C10 . . . . -108.3(3) ?
S2 C8 C9 C14 . . . . 73.8(3) ?
C14 C9 C10 C11 . . . . 0.2(4) ?
C8 C9 C10 C11 . . . . -177.8(3) ?
C9 C10 C11 C12 . . . . 0.3(5) ?
C10 C11 C12 C13 . . . . -0.5(5) ?
C11 C12 C13 C14 . . . . 0.2(5) ?
C15 O1 C14 C13 . . . . -1.7(4) ?
C15 O1 C14 C9 . . . . 178.8(2) ?
C12 C13 C14 O1 . . . . -179.1(3) ?
C12 C13 C14 C9 . . . . 0.3(4) ?
C10 C9 C14 O1 . . . . 179.0(2) ?
C8 C9 C14 O1 . . . . -3.0(4) ?
C10 C9 C14 C13 . . . . -0.5(4) ?
C8 C9 C14 C13 . . . . 177.5(3) ?
C14 O1 C15 C16 . . . . 176.6(2) ?
C17 O2 C16 C15 . . . . 174.3(2) ?
O1 C15 C16 O2 . . . . 178.7(2) ?
C16 O2 C17 C18 . . . . -2.8(4) ?
C16 O2 C17 C22 . . . . 178.2(2) ?
O2 C17 C18 C19 . . . . -178.1(2) ?
C22 C17 C18 C19 . . . . 0.8(4) ?
C17 C18 C19 C20 . . . . 0.2(4) ?
C18 C19 C20 C21 . . . . -0.7(4) ?
C19 C20 C21 C22 . . . . 0.3(4) ?
C20 C21 C22 C17 . . . . 0.7(4) ?
C20 C21 C22 C23 . . . . -177.3(2) ?
O2 C17 C22 C21 . . . . 177.8(2) ?
C18 C17 C22 C21 . . . . -1.2(4) ?
O2 C17 C22 C23 . . . . -4.2(3) ?
C18 C17 C22 C23 . . . . 176.8(2) ?
C21 C22 C23 S3 . . . . 103.3(2) ?
C17 C22 C23 S3 . . . . -74.7(3) ?
C24 S3 C23 C22 . . . . 167.45(18) ?
C25 N2 C24 S3 . . . . -176.17(18) ?
C25 N2 C24 S4 . . . . 0.5(3) ?
C23 S3 C24 N2 . . . . -162.0(2) ?
C23 S3 C24 S4 . . . . 21.6(2) ?
C30 S4 C24 N2 . . . . 0.1(2) ?
C30 S4 C24 S3 . . . . 176.65(18) ?
C24 N2 C25 C30 . . . . -1.0(3) ?
C24 N2 C25 C26 . . . . 178.4(3) ?
N2 C25 C26 C27 . . . . -179.7(3) ?
C30 C25 C26 C27 . . . . -0.3(4) ?
C25 C26 C27 C28 . . . . 0.0(5) ?
C26 C27 C28 C29 . . . . -0.2(5) ?
C27 C28 C29 C30 . . . . 0.8(5) ?
C28 C29 C30 C25 . . . . -1.1(4) ?
C28 C29 C30 S4 . . . . 178.0(2) ?
N2 C25 C30 C29 . . . . -179.7(2) ?
C26 C25 C30 C29 . . . . 0.9(4) ?
N2 C25 C30 S4 . . . . 1.0(3) ?
C26 C25 C30 S4 . . . . -178.4(2) ?
C24 S4 C30 C29 . . . . -179.8(3) ?
C24 S4 C30 C25 . . . . -0.6(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745705
