#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/48/2224810.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_2224810
loop_
_publ_author_name
'Niedziałkowski, Paweł'
'Trzybiński, Damian'
'Sikorski, Artur'
'Ossowski, Tadeusz'
_publ_section_title
;
 1,8-Bis(tosyloxy)-9,10-anthraquinone
;
_journal_coeditor_code           XU2694
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o33
_journal_page_last               o34
_journal_paper_doi               10.1107/S1600536809051009
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H20 O8 S2'
_chemical_formula_moiety         'C28 H20 O8 S2'
_chemical_formula_sum            'C28 H20 O8 S2'
_chemical_formula_weight         548.58
_chemical_name_systematic
;
1,8-Bis(tosyloxy)-9,10-anthraquinone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.263(2)
_cell_length_b                   27.473(5)
_cell_length_c                   11.162(2)
_cell_measurement_reflns_used    10108
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2411
_cell_measurement_theta_min      3.1949
_cell_volume                     2492.6(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R ULTRA Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18048
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                3374
_reflns_number_total             4371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2694.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224810
_cod_database_fobs_code          2224810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 1/2+y, 1/2-z'
'-x, -y, -z'
'x, 1/2-y, 1/2+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
C C1 0.1135(3) 0.52337(10) 0.7763(2) 0.0427(6) Uani d . 1 . .
C C2 0.0657(4) 0.47974(11) 0.8207(3) 0.0575(8) Uani d . 1 . .
H H2 0.0301 0.4789 0.8951 0.069 Uiso calc R 1 . .
C C3 0.0707(4) 0.43742(11) 0.7550(3) 0.0636(9) Uani d . 1 . .
H H3 0.0365 0.4082 0.7843 0.076 Uiso calc R 1 . .
C C4 0.1262(4) 0.43846(11) 0.6463(3) 0.0548(8) Uani d . 1 . .
H H4 0.1311 0.4098 0.6027 0.066 Uiso calc R 1 . .
C C5 0.3761(3) 0.52607(12) 0.3386(2) 0.0511(7) Uani d . 1 . .
H H5 0.3765 0.4972 0.2949 0.061 Uiso calc R 1 . .
C C6 0.4458(4) 0.56703(12) 0.3008(3) 0.0560(8) Uani d . 1 . .
H H6 0.4921 0.5660 0.2308 0.067 Uiso calc R 1 . .
C C7 0.4480(4) 0.60985(11) 0.3654(3) 0.0518(7) Uani d . 1 . .
H H7 0.5004 0.6372 0.3415 0.062 Uiso calc R 1 . .
C C8 0.3724(3) 0.61198(10) 0.4653(2) 0.0412(6) Uani d . 1 . .
C C9 0.2008(3) 0.57330(9) 0.6073(2) 0.0393(6) Uani d . 1 . .
C C10 0.2362(3) 0.48179(10) 0.4841(3) 0.0469(7) Uani d . 1 . .
C C11 0.1676(3) 0.52607(9) 0.6648(2) 0.0391(6) Uani d . 1 . .
C C12 0.1754(3) 0.48225(9) 0.6010(3) 0.0430(6) Uani d . 1 . .
C C13 0.2964(3) 0.57106(9) 0.5061(2) 0.0385(6) Uani d . 1 . .
C C14 0.3048(3) 0.52732(10) 0.4419(2) 0.0419(6) Uani d . 1 . .
O O15 0.0972(2) 0.56551(7) 0.84323(17) 0.0486(5) Uani d . 1 . .
S S16 0.22980(10) 0.57749(3) 0.96370(6) 0.0532(3) Uani d . 1 . .
O O17 0.1499(3) 0.61401(9) 1.0209(2) 0.0762(7) Uani d . 1 . .
O O18 0.2768(3) 0.53273(8) 1.02503(19) 0.0653(6) Uani d . 1 . .
C C19 0.3976(3) 0.60173(10) 0.9090(2) 0.0449(6) Uani d . 1 . .
C C20 0.3917(4) 0.64943(11) 0.8680(3) 0.0541(8) Uani d . 1 . .
H H20 0.3000 0.6687 0.8712 0.065 Uiso calc R 1 . .
C C21 0.5222(4) 0.66780(11) 0.8228(3) 0.0540(8) Uani d . 1 . .
H H21 0.5183 0.6998 0.7955 0.065 Uiso calc R 1 . .
C C22 0.6606(4) 0.63985(11) 0.8167(3) 0.0546(7) Uani d . 1 . .
C C23 0.6631(4) 0.59232(11) 0.8589(3) 0.0644(9) Uani d . 1 . .
H H23 0.7547 0.5730 0.8561 0.077 Uiso calc R 1 . .
C C24 0.5337(4) 0.57324(11) 0.9046(3) 0.0582(8) Uani d . 1 . .
H H24 0.5376 0.5413 0.9325 0.070 Uiso calc R 1 . .
C C25 0.8010(5) 0.66019(14) 0.7636(4) 0.0856(12) Uani d . 1 . .
H H25A 0.8561 0.6342 0.7297 0.128 Uiso calc R 1 . .
H H25B 0.8771 0.6762 0.8264 0.128 Uiso calc R 1 . .
H H25C 0.7595 0.6832 0.7007 0.128 Uiso calc R 1 . .
O O26 0.1427(3) 0.61106(7) 0.63596(19) 0.0530(5) Uani d . 1 . .
O O27 0.2365(3) 0.44406(8) 0.4261(2) 0.0714(7) Uani d . 1 . .
O O28 0.3778(2) 0.65378(6) 0.53713(16) 0.0471(5) Uani d . 1 . .
S S29 0.34049(9) 0.70699(2) 0.48060(7) 0.0481(2) Uani d . 1 . .
O O30 0.3284(3) 0.73551(8) 0.5843(2) 0.0638(6) Uani d . 1 . .
O O31 0.4611(3) 0.71850(8) 0.4092(2) 0.0643(6) Uani d . 1 . .
C C32 0.1493(3) 0.70184(10) 0.3851(3) 0.0444(6) Uani d . 1 . .
C C33 0.1394(4) 0.70045(11) 0.2604(3) 0.0556(8) Uani d . 1 . .
H H33 0.2343 0.7015 0.2266 0.067 Uiso calc R 1 . .
C C34 -0.0135(4) 0.69754(12) 0.1866(3) 0.0586(8) Uani d . 1 . .
H H34 -0.0206 0.6962 0.1026 0.070 Uiso calc R 1 . .
C C35 -0.1561(4) 0.69661(10) 0.2349(3) 0.0525(7) Uani d . 1 . .
C C36 -0.1428(4) 0.69827(11) 0.3605(3) 0.0533(7) Uani d . 1 . .
H H36 -0.2380 0.6979 0.3941 0.064 Uiso calc R 1 . .
C C37 0.0083(3) 0.70044(10) 0.4368(3) 0.0488(7) Uani d . 1 . .
H H37 0.0156 0.7010 0.5209 0.059 Uiso calc R 1 . .
C C38 -0.3217(5) 0.69311(16) 0.1525(4) 0.0821(11) Uani d . 1 . .
H H38A -0.3199 0.7114 0.0795 0.123 Uiso calc R 1 . .
H H38B -0.4047 0.7061 0.1936 0.123 Uiso calc R 1 . .
H H38C -0.3458 0.6596 0.1320 0.123 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'
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
C2 C1 O15 . . 117.8(3) ?
C2 C1 C11 . . 121.6(3) ?
O15 C1 C11 . . 120.6(2) ?
C3 C2 C1 . . 120.2(3) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C4 C3 C2 . . 119.9(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C12 . . 120.3(3) ?
C3 C4 H4 . . 119.8 ?
C12 C4 H4 . . 119.8 ?
C6 C5 C14 . . 120.2(3) ?
C6 C5 H5 . . 119.9 ?
C14 C5 H5 . . 119.9 ?
C5 C6 C7 . . 120.6(3) ?
C5 C6 H6 . . 119.7 ?
C7 C6 H6 . . 119.7 ?
C8 C7 C6 . . 119.7(3) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 C8 O28 . . 121.9(2) ?
C7 C8 C13 . . 121.7(3) ?
O28 C8 C13 . . 116.2(2) ?
O26 C9 C13 . . 121.7(2) ?
O26 C9 C11 . . 121.2(2) ?
C13 C9 C11 . . 116.9(2) ?
O27 C10 C12 . . 120.5(3) ?
O27 C10 C14 . . 120.6(3) ?
C12 C10 C14 . . 118.8(2) ?
C1 C11 C12 . . 117.2(2) ?
C1 C11 C9 . . 122.8(2) ?
C12 C11 C9 . . 119.8(2) ?
C4 C12 C11 . . 120.8(3) ?
C4 C12 C10 . . 118.7(3) ?
C11 C12 C10 . . 120.5(2) ?
C8 C13 C14 . . 116.9(2) ?
C8 C13 C9 . . 122.8(2) ?
C14 C13 C9 . . 120.2(2) ?
C5 C14 C13 . . 120.8(3) ?
C5 C14 C10 . . 119.1(2) ?
C13 C14 C10 . . 120.1(2) ?
C1 O15 S16 . . 120.01(16) ?
O17 S16 O18 . . 120.23(15) ?
O17 S16 O15 . . 102.67(14) ?
O18 S16 O15 . . 108.09(12) ?
O17 S16 C19 . . 110.62(15) ?
O18 S16 C19 . . 109.39(14) ?
O15 S16 C19 . . 104.49(12) ?
C24 C19 C20 . . 120.4(3) ?
C24 C19 S16 . . 120.0(2) ?
C20 C19 S16 . . 119.6(2) ?
C21 C20 C19 . . 119.2(3) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C22 . . 121.7(3) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C23 C22 C21 . . 117.7(3) ?
C23 C22 C25 . . 121.3(3) ?
C21 C22 C25 . . 121.0(3) ?
C24 C23 C22 . . 121.5(3) ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C23 C24 C19 . . 119.5(3) ?
C23 C24 H24 . . 120.2 ?
C19 C24 H24 . . 120.2 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C8 O28 S29 . . 122.72(16) ?
O30 S29 O31 . . 119.70(14) ?
O30 S29 O28 . . 102.71(12) ?
O31 S29 O28 . . 108.68(12) ?
O30 S29 C32 . . 110.80(14) ?
O31 S29 C32 . . 108.96(14) ?
O28 S29 C32 . . 104.82(11) ?
C33 C32 C37 . . 121.0(3) ?
C33 C32 S29 . . 120.1(2) ?
C37 C32 S29 . . 118.9(2) ?
C32 C33 C34 . . 119.0(3) ?
C32 C33 H33 . . 120.5 ?
C34 C33 H33 . . 120.5 ?
C33 C34 C35 . . 121.4(3) ?
C33 C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C34 C35 C36 . . 118.4(3) ?
C34 C35 C38 . . 120.5(3) ?
C36 C35 C38 . . 121.1(3) ?
C37 C36 C35 . . 121.5(3) ?
C37 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
C36 C37 C32 . . 118.6(3) ?
C36 C37 H37 . . 120.7 ?
C32 C37 H37 . . 120.7 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
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
C1 C2 . 1.382(4) ?
C1 O15 . 1.398(3) ?
C1 C11 . 1.398(4) ?
C2 C3 . 1.379(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.372(5) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.394(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.364(5) ?
C5 C14 . 1.387(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.379(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.373(4) ?
C7 H7 . 0.9300 ?
C8 O28 . 1.397(3) ?
C8 C13 . 1.403(4) ?
C9 O26 . 1.210(3) ?
C9 C13 . 1.491(4) ?
C9 C11 . 1.495(4) ?
C10 O27 . 1.223(3) ?
C10 C12 . 1.479(4) ?
C10 C14 . 1.485(4) ?
C11 C12 . 1.406(4) ?
C13 C14 . 1.407(4) ?
O15 S16 . 1.608(2) ?
S16 O17 . 1.415(2) ?
S16 O18 . 1.427(2) ?
S16 C19 . 1.745(3) ?
C19 C24 . 1.378(4) ?
C19 C20 . 1.386(4) ?
C20 C21 . 1.367(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.389(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.387(4) ?
C22 C25 . 1.502(5) ?
C23 C24 . 1.369(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
O28 S29 . 1.6000(19) ?
S29 O30 . 1.416(2) ?
S29 O31 . 1.419(2) ?
S29 C32 . 1.745(3) ?
C32 C33 . 1.380(4) ?
C32 C37 . 1.390(4) ?
C33 C34 . 1.381(4) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.381(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.387(4) ?
C35 C38 . 1.508(4) ?
C36 C37 . 1.380(4) ?
C36 H36 . 0.9300 ?
C37 H37 . 0.9300 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
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
C24 H24 O18 3_667 0.93 2.54 3.332(4) 143 y
C33 H33 O30 4_564 0.93 2.56 3.241(4) 130 y
C36 H36 O31 1_455 0.93 2.58 3.458(4) 156 y
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
O15 C1 C2 C3 . . . . 176.5(3) ?
C11 C1 C2 C3 . . . . 0.1(4) ?
C1 C2 C3 C4 . . . . 1.3(5) ?
C2 C3 C4 C12 . . . . -0.9(5) ?
C14 C5 C6 C7 . . . . 0.8(4) ?
C5 C6 C7 C8 . . . . -3.2(4) ?
C6 C7 C8 O28 . . . . 176.9(2) ?
C6 C7 C8 C13 . . . . 1.9(4) ?
C2 C1 C11 C12 . . . . -1.6(4) ?
O15 C1 C11 C12 . . . . -177.9(2) ?
C2 C1 C11 C9 . . . . 172.5(2) ?
O15 C1 C11 C9 . . . . -3.9(4) ?
O26 C9 C11 C1 . . . . -19.9(4) ?
C13 C9 C11 C1 . . . . 165.1(2) ?
O26 C9 C11 C12 . . . . 154.0(3) ?
C13 C9 C11 C12 . . . . -21.0(3) ?
C3 C4 C12 C11 . . . . -0.7(4) ?
C3 C4 C12 C10 . . . . 179.4(3) ?
C1 C11 C12 C4 . . . . 1.9(4) ?
C9 C11 C12 C4 . . . . -172.4(2) ?
C1 C11 C12 C10 . . . . -178.1(2) ?
C9 C11 C12 C10 . . . . 7.6(4) ?
O27 C10 C12 C4 . . . . 3.1(4) ?
C14 C10 C12 C4 . . . . -173.8(2) ?
O27 C10 C12 C11 . . . . -176.9(2) ?
C14 C10 C12 C11 . . . . 6.3(4) ?
C7 C8 C13 C14 . . . . 1.6(4) ?
O28 C8 C13 C14 . . . . -173.7(2) ?
C7 C8 C13 C9 . . . . -174.4(2) ?
O28 C8 C13 C9 . . . . 10.3(3) ?
O26 C9 C13 C8 . . . . 22.0(4) ?
C11 C9 C13 C8 . . . . -163.1(2) ?
O26 C9 C13 C14 . . . . -154.0(2) ?
C11 C9 C13 C14 . . . . 21.0(3) ?
C6 C5 C14 C13 . . . . 2.8(4) ?
C6 C5 C14 C10 . . . . -177.4(3) ?
C8 C13 C14 C5 . . . . -4.0(3) ?
C9 C13 C14 C5 . . . . 172.2(2) ?
C8 C13 C14 C10 . . . . 176.3(2) ?
C9 C13 C14 C10 . . . . -7.6(3) ?
O27 C10 C14 C5 . . . . -2.9(4) ?
C12 C10 C14 C5 . . . . 173.9(2) ?
O27 C10 C14 C13 . . . . 176.9(2) ?
C12 C10 C14 C13 . . . . -6.3(4) ?
C2 C1 O15 S16 . . . . 77.9(3) ?
C11 C1 O15 S16 . . . . -105.6(2) ?
C1 O15 S16 O17 . . . . -165.1(2) ?
C1 O15 S16 O18 . . . . -37.1(2) ?
C1 O15 S16 C19 . . . . 79.4(2) ?
O17 S16 C19 C24 . . . . 148.7(2) ?
O18 S16 C19 C24 . . . . 14.1(3) ?
O15 S16 C19 C24 . . . . -101.4(2) ?
O17 S16 C19 C20 . . . . -32.5(3) ?
O18 S16 C19 C20 . . . . -167.1(2) ?
O15 S16 C19 C20 . . . . 77.3(2) ?
C24 C19 C20 C21 . . . . 0.2(4) ?
S16 C19 C20 C21 . . . . -178.6(2) ?
C19 C20 C21 C22 . . . . 0.2(5) ?
C20 C21 C22 C23 . . . . -0.4(5) ?
C20 C21 C22 C25 . . . . 178.3(3) ?
C21 C22 C23 C24 . . . . 0.3(5) ?
C25 C22 C23 C24 . . . . -178.4(4) ?
C22 C23 C24 C19 . . . . 0.0(5) ?
C20 C19 C24 C23 . . . . -0.3(5) ?
S16 C19 C24 C23 . . . . 178.5(3) ?
C7 C8 O28 S29 . . . . 47.3(3) ?
C13 C8 O28 S29 . . . . -137.4(2) ?
C8 O28 S29 O30 . . . . 169.05(19) ?
C8 O28 S29 O31 . . . . -63.2(2) ?
C8 O28 S29 C32 . . . . 53.2(2) ?
O30 S29 C32 C33 . . . . 144.9(2) ?
O31 S29 C32 C33 . . . . 11.2(3) ?
O28 S29 C32 C33 . . . . -105.0(2) ?
O30 S29 C32 C37 . . . . -33.5(3) ?
O31 S29 C32 C37 . . . . -167.2(2) ?
O28 S29 C32 C37 . . . . 76.6(2) ?
C37 C32 C33 C34 . . . . -0.1(4) ?
S29 C32 C33 C34 . . . . -178.5(2) ?
C32 C33 C34 C35 . . . . 0.8(5) ?
C33 C34 C35 C36 . . . . -0.5(4) ?
C33 C34 C35 C38 . . . . -179.6(3) ?
C34 C35 C36 C37 . . . . -0.5(4) ?
C38 C35 C36 C37 . . . . 178.6(3) ?
C35 C36 C37 C32 . . . . 1.1(4) ?
C33 C32 C37 C36 . . . . -0.8(4) ?
S29 C32 C37 C36 . . . . 177.5(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744005
