#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/61/2206133.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_2206133
loop_
_publ_author_name
'G. Usha'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'P. Jaisankar'
'P. C. Srinivasan'
_publ_section_title
3-[α-(4-Methoxyphenyl)-β-phenylvinyl]-2-methyl-1-phenylsulfonyl-1H-indole
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2221
_journal_page_last               o2223
_journal_paper_doi               10.1107/S1600536805018921
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H25 N O3 S'
_chemical_formula_moiety         'C30 H25 N O3 S'
_chemical_formula_sum            'C30 H25 N O3 S'
_chemical_formula_weight         479.57
_chemical_name_systematic
;
3-[α-(4-Methoxyphenyl)-β-phenylvinyl]-2-methyl-1-phenylsulfonyl-1H-indole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8973(11)
_cell_length_b                   8.9581(7)
_cell_length_c                   18.9941(14)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.16
_cell_volume                     2512.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Bruker SMART APEX area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0483
_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)+(0.0809P)²+0.396P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                4309
_reflns_number_total             5748
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6677.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206133
_cod_database_fobs_code          2206133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_type_symbol
S1 0.30926(3) 0.64358(4) 0.09945(2) 0.04496(15) Uani d . 1 S
O1 0.38216(9) 0.62181(14) 0.15450(7) 0.0587(4) Uani d . 1 O
O2 0.22866(9) 0.55991(14) 0.09988(9) 0.0647(4) Uani d . 1 O
O3 -0.10798(11) 1.3943(2) 0.21154(10) 0.0851(5) Uani d . 1 O
N1 0.28157(9) 0.82351(15) 0.10211(7) 0.0403(3) Uani d . 1 N
C2 0.20356(10) 0.88898(18) 0.06275(9) 0.0397(4) Uani d . 1 C
C3 0.20641(9) 1.03763(17) 0.07434(8) 0.0355(3) Uani d . 1 C
C4 0.28758(9) 1.07148(17) 0.12165(8) 0.0344(3) Uani d . 1 C
C5 0.33506(10) 0.93794(17) 0.13710(8) 0.0353(3) Uani d . 1 C
C6 0.41893(11) 0.9359(2) 0.17925(9) 0.0476(4) Uani d . 1 C
H6 0.4508 0.8474 0.1889 0.057 Uiso calc R 1 H
C7 0.45283(12) 1.0701(2) 0.20601(10) 0.0568(5) Uani d . 1 C
H7 0.5091 1.0719 0.2339 0.068 Uiso calc R 1 H
C8 0.40560(13) 1.2030(2) 0.19263(11) 0.0595(5) Uani d . 1 C
H8 0.4300 1.2914 0.2125 0.071 Uiso calc R 1 H
C9 0.32295(11) 1.2054(2) 0.15017(10) 0.0482(4) Uani d . 1 C
H9 0.2916 1.2945 0.1408 0.058 Uiso calc R 1 H
C10 0.34872(14) 0.6206(2) 0.01736(11) 0.0551(5) Uani d . 1 C
C11 0.42773(17) 0.6928(3) 0.00616(14) 0.0804(7) Uani d . 1 C
H11 0.4583 0.7543 0.0408 0.096 Uiso calc R 1 H
C12 0.4600(2) 0.6709(4) -0.05831(19) 0.1124(11) Uani d . 1 C
H12 0.5128 0.7183 -0.0673 0.135 Uiso calc R 1 H
C13 0.4146(3) 0.5805(5) -0.10841(18) 0.1233(13) Uani d . 1 C
H13 0.4366 0.5675 -0.1516 0.148 Uiso calc R 1 H
C14 0.3364(3) 0.5078(5) -0.09643(18) 0.1245(13) Uani d . 1 C
H14 0.3064 0.4456 -0.1311 0.149 Uiso calc R 1 H
C15 0.3031(2) 0.5278(3) -0.03269(14) 0.0880(8) Uani d . 1 C
H15 0.2506 0.4793 -0.0238 0.106 Uiso calc R 1 H
C16 0.13371(13) 0.8030(2) 0.01674(13) 0.0678(6) Uani d . 1 C
H16A 0.0864 0.8692 -0.0033 0.102 Uiso calc R 1 H
H16B 0.1087 0.7279 0.0445 0.102 Uiso calc R 1 H
H16C 0.1608 0.7562 -0.0208 0.102 Uiso calc R 1 H
C17 0.14036(10) 1.15105(17) 0.04258(9) 0.0382(4) Uani d . 1 C
C18 0.13445(11) 1.1922(2) -0.02577(9) 0.0464(4) Uani d . 1 C
H18 0.0887 1.2606 -0.0401 0.056 Uiso calc R 1 H
C19 0.18788(12) 1.1478(2) -0.08177(10) 0.0495(4) Uani d . 1 C
C20 0.27505(14) 1.0885(3) -0.06990(12) 0.0697(6) Uani d . 1 C
H20 0.3035 1.0769 -0.0236 0.084 Uiso calc R 1 H
C21 0.31972(17) 1.0468(3) -0.12606(14) 0.0824(8) Uani d . 1 C
H21 0.3772 1.0050 -0.1171 0.099 Uiso calc R 1 H
C22 0.28002(18) 1.0665(3) -0.19484(13) 0.0787(7) Uani d . 1 C
H22 0.3101 1.0372 -0.2324 0.094 Uiso calc R 1 H
C23 0.19587(18) 1.1295(3) -0.20778(12) 0.0786(7) Uani d . 1 C
H23 0.1693 1.1454 -0.2543 0.094 Uiso calc R 1 H
C24 0.15049(15) 1.1696(3) -0.15222(11) 0.0642(5) Uani d . 1 C
H24 0.0933 1.2124 -0.1619 0.077 Uiso calc R 1 H
C25 0.07890(10) 1.21543(18) 0.09019(9) 0.0389(4) Uani d . 1 C
C26 0.04976(11) 1.36339(18) 0.08406(10) 0.0450(4) Uani d . 1 C
H26 0.0722 1.4258 0.0514 0.054 Uiso calc R 1 H
C27 -0.01156(12) 1.4186(2) 0.12559(11) 0.0544(5) Uani d . 1 C
H27 -0.0296 1.5179 0.1209 0.065 Uiso calc R 1 H
C28 -0.04647(12) 1.3284(2) 0.17399(11) 0.0550(5) Uani d . 1 C
C29 -0.01698(13) 1.1823(2) 0.18263(11) 0.0585(5) Uani d . 1 C
H29 -0.0390 1.1208 0.2159 0.070 Uiso calc R 1 H
C30 0.04560(12) 1.1290(2) 0.14124(10) 0.0501(4) Uani d . 1 C
H30 0.0661 1.0313 0.1480 0.060 Uiso calc R 1 H
C31 -0.1590(2) 1.3031(4) 0.25059(18) 0.1105(11) Uani d . 1 C
H31A -0.1903 1.2295 0.2198 0.166 Uiso calc R 1 H
H31B -0.2022 1.3629 0.2712 0.166 Uiso calc R 1 H
H31C -0.1196 1.2543 0.2876 0.166 Uiso calc R 1 H
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
_geom_angle_publ_flag
O2 S1 O1 119.30(10) y
O2 S1 N1 107.40(10) y
O1 S1 N1 106.20(10) y
O2 S1 C10 109.20(10) y
O1 S1 C10 109.00(10) y
N1 S1 C10 104.80(10) y
C28 O3 C31 118.4(2) ?
C5 N1 C2 108.61(12) ?
C5 N1 S1 126.24(10) ?
C2 N1 S1 124.84(11) ?
C3 C2 N1 108.40(13) ?
C3 C2 C16 127.82(15) ?
N1 C2 C16 123.78(15) ?
C2 C3 C4 108.37(13) ?
C2 C3 C17 127.16(13) ?
C4 C3 C17 124.43(14) ?
C9 C4 C5 120.03(14) ?
C9 C4 C3 131.92(14) ?
C5 C4 C3 108.04(13) ?
C6 C5 C4 121.43(14) ?
C6 C5 N1 132.05(15) ?
C4 C5 N1 106.52(12) ?
C7 C6 C5 117.31(16) ?
C7 C6 H6 121.3 ?
C5 C6 H6 121.3 ?
C6 C7 C8 122.00(15) ?
C6 C7 H7 119.0 ?
C8 C7 H7 119.0 ?
C9 C8 C7 120.72(17) ?
C9 C8 H8 119.6 ?
C7 C8 H8 119.6 ?
C8 C9 C4 118.49(16) ?
C8 C9 H9 120.8 ?
C4 C9 H9 120.8 ?
C15 C10 C11 121.9(2) ?
C15 C10 S1 119.62(19) ?
C11 C10 S1 118.39(17) ?
C10 C11 C12 118.1(3) ?
C10 C11 H11 121.0 ?
C12 C11 H11 121.0 ?
C13 C12 C11 120.2(3) ?
C13 C12 H12 119.9 ?
C11 C12 H12 119.9 ?
C12 C13 C14 121.2(3) ?
C12 C13 H13 119.4 ?
C14 C13 H13 119.4 ?
C15 C14 C13 119.6(3) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C10 C15 C14 118.9(3) ?
C10 C15 H15 120.5 ?
C14 C15 H15 120.5 ?
C2 C16 H16A 109.5 ?
C2 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C2 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C18 C17 C3 122.40(15) ?
C18 C17 C25 121.06(14) ?
C3 C17 C25 116.53(14) ?
C17 C18 C19 130.98(15) ?
C17 C18 H18 114.5 ?
C19 C18 H18 114.5 ?
C24 C19 C20 116.97(19) ?
C24 C19 C18 118.21(16) ?
C20 C19 C18 124.79(17) ?
C21 C20 C19 120.8(2) ?
C21 C20 H20 119.6 ?
C19 C20 H20 119.6 ?
C22 C21 C20 120.6(2) ?
C22 C21 H21 119.7 ?
C20 C21 H21 119.7 ?
C23 C22 C21 119.5(2) ?
C23 C22 H22 120.2 ?
C21 C22 H22 120.2 ?
C22 C23 C24 120.2(2) ?
C22 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C23 C24 C19 121.8(2) ?
C23 C24 H24 119.1 ?
C19 C24 H24 119.1 ?
C30 C25 C26 116.99(16) ?
C30 C25 C17 121.10(15) ?
C26 C25 C17 121.88(15) ?
C27 C26 C25 121.13(17) ?
C27 C26 H26 119.4 ?
C25 C26 H26 119.4 ?
C26 C27 C28 120.68(18) ?
C26 C27 H27 119.7 ?
C28 C27 H27 119.7 ?
O3 C28 C27 115.72(19) ?
O3 C28 C29 124.8(2) ?
C27 C28 C29 119.49(18) ?
C30 C29 C28 119.16(19) ?
C30 C29 H29 120.4 ?
C28 C29 H29 120.4 ?
C29 C30 C25 122.47(17) ?
C29 C30 H30 118.8 ?
C25 C30 H30 118.8 ?
O3 C31 H31A 109.5 ?
O3 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
O3 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 1.4160(10) y
S1 O1 1.4170(10) y
S1 N1 1.6660(10) y
S1 C10 1.750(2) y
O3 C28 1.368(2) y
O3 C31 1.395(3) y
N1 C5 1.409(2) y
N1 C2 1.422(2) y
C2 C3 1.349(2) ?
C2 C16 1.482(2) ?
C3 C4 1.4394(19) ?
C3 C17 1.485(2) ?
C4 C9 1.391(2) ?
C4 C5 1.401(2) ?
C5 C6 1.391(2) ?
C6 C7 1.375(3) ?
C6 H6 0.9300 ?
C7 C8 1.389(3) ?
C7 H7 0.9300 ?
C8 C9 1.379(2) ?
C8 H8 0.9300 ?
C9 H9 0.9300 ?
C10 C15 1.373(3) ?
C10 C11 1.384(3) ?
C11 C12 1.388(4) ?
C11 H11 0.9300 ?
C12 C13 1.359(5) ?
C12 H12 0.9300 ?
C13 C14 1.379(5) ?
C13 H13 0.9300 ?
C14 C15 1.380(4) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 C18 1.341(2) ?
C17 C25 1.486(2) ?
C18 C19 1.466(3) ?
C18 H18 0.9300 ?
C19 C24 1.393(3) ?
C19 C20 1.393(3) ?
C20 C21 1.382(3) ?
C20 H20 0.9300 ?
C21 C22 1.372(3) ?
C21 H21 0.9300 ?
C22 C23 1.367(3) ?
C22 H22 0.9300 ?
C23 C24 1.375(3) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C30 1.384(2) ?
C25 C26 1.395(2) ?
C26 C27 1.376(3) ?
C26 H26 0.9300 ?
C27 C28 1.377(3) ?
C27 H27 0.9300 ?
C28 C29 1.383(3) ?
C29 C30 1.382(3) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 H31A 0.9600 ?
C31 H31B 0.9600 ?
C31 H31C 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
C6 H6 O1 . 0.93 2.32 2.893(2) 120
C7 H7 O1 2_655 0.93 2.53 3.397(2) 155
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
O2 S1 N1 C5 145.22(15)
O1 S1 N1 C5 16.51(17)
C10 S1 N1 C5 -98.79(15)
O2 S1 N1 C2 -41.88(16)
O1 S1 N1 C2 -170.60(14)
C10 S1 N1 C2 74.11(16)
C5 N1 C2 C3 -1.89(19)
S1 N1 C2 C3 -175.85(12)
C5 N1 C2 C16 177.32(18)
S1 N1 C2 C16 3.4(3)
N1 C2 C3 C4 0.34(19)
C16 C2 C3 C4 -178.82(19)
N1 C2 C3 C17 178.16(15)
C16 C2 C3 C17 -1.0(3)
C2 C3 C4 C9 179.89(18)
C17 C3 C4 C9 2.0(3)
C2 C3 C4 C5 1.33(18)
C17 C3 C4 C5 -176.56(14)
C9 C4 C5 C6 -1.7(2)
C3 C4 C5 C6 177.02(15)
C9 C4 C5 N1 178.79(15)
C3 C4 C5 N1 -2.44(17)
C2 N1 C5 C6 -176.72(18)
S1 N1 C5 C6 -2.9(3)
C2 N1 C5 C4 2.67(18)
S1 N1 C5 C4 176.52(12)
C4 C5 C6 C7 0.9(3)
N1 C5 C6 C7 -179.79(18)
C5 C6 C7 C8 0.7(3)
C6 C7 C8 C9 -1.5(3)
C7 C8 C9 C4 0.6(3)
C5 C4 C9 C8 0.9(3)
C3 C4 C9 C8 -177.48(18)
O2 S1 C10 C15 -2.1(2)
O1 S1 C10 C15 129.86(19)
N1 S1 C10 C15 -116.80(19)
O2 S1 C10 C11 -179.55(17)
O1 S1 C10 C11 -47.6(2)
N1 S1 C10 C11 65.73(19)
C15 C10 C11 C12 0.9(4)
S1 C10 C11 C12 178.3(2)
C10 C11 C12 C13 -0.1(5)
C11 C12 C13 C14 -0.6(6)
C12 C13 C14 C15 0.6(6)
C11 C10 C15 C14 -0.9(4)
S1 C10 C15 C14 -178.3(2)
C13 C14 C15 C10 0.2(5)
C2 C3 C17 C18 -72.1(2)
C4 C3 C17 C18 105.4(2)
C2 C3 C17 C25 106.61(19)
C4 C3 C17 C25 -75.90(19)
C3 C17 C18 C19 -2.9(3)
C25 C17 C18 C19 178.44(17)
C17 C18 C19 C24 159.9(2)
C17 C18 C19 C20 -21.9(3)
C24 C19 C20 C21 -3.1(3)
C18 C19 C20 C21 178.6(2)
C19 C20 C21 C22 1.7(4)
C20 C21 C22 C23 0.7(4)
C21 C22 C23 C24 -1.6(4)
C22 C23 C24 C19 0.0(4)
C20 C19 C24 C23 2.3(3)
C18 C19 C24 C23 -179.3(2)
C18 C17 C25 C30 142.56(17)
C3 C17 C25 C30 -36.2(2)
C18 C17 C25 C26 -35.3(2)
C3 C17 C25 C26 146.01(15)
C30 C25 C26 C27 -2.0(2)
C17 C25 C26 C27 175.90(15)
C25 C26 C27 C28 -0.6(3)
C31 O3 C28 C27 167.4(2)
C31 O3 C28 C29 -14.0(3)
C26 C27 C28 O3 -178.94(17)
C26 C27 C28 C29 2.3(3)
O3 C28 C29 C30 179.99(19)
C27 C28 C29 C30 -1.4(3)
C28 C29 C30 C25 -1.3(3)
C26 C25 C30 C29 3.0(3)
C17 C25 C30 C29 -174.96(16)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654821
