#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/61/2206128.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_2206128
loop_
_publ_author_name
'G. Usha'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'P. Jaisankar'
'P. C. Srinivasan'
_publ_section_title
3-[β-(4-Chlorophenyl)-α-(4-methoxyphenyl)vinyl]-2-methyl-1-phenylsulfonyl-1H-indole
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2227
_journal_page_last               o2229
_journal_paper_doi               10.1107/S1600536805017472
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H24 Cl N O3 S'
_chemical_formula_moiety         'C30 H24 Cl N O3 S'
_chemical_formula_sum            'C30 H24 Cl N O3 S'
_chemical_formula_weight         514.01
_chemical_name_systematic
;
3-[α-(4-Methoxyphenyl)-β-(4-chlorophenyl)vinyl]-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6402(9)
_cell_length_b                   10.4097(6)
_cell_length_c                   18.4430(11)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.25
_cell_volume                     2580.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP3 (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 0.943
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0851
_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)+(0.1623P)²+1.4648P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                4054
_reflns_number_total             5533
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6662.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 (11
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 (10 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 (11
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 (10 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               2206128
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 0.30984(7) 0.85500(7) 0.20721(6) 0.0676(4) Uani d . 1 S
Cl1 0.07037(12) 0.34662(15) -0.10709(8) 0.1114(5) Uani d . 1 Cl
O1 0.4143(2) 0.8614(3) 0.2226(2) 0.1022(12) Uani d . 1 O
O2 0.2522(3) 0.9572(2) 0.22978(18) 0.0935(10) Uani d . 1 O
O3 0.4508(4) 0.1867(5) 0.5500(3) 0.1487(18) Uani d D 1 O
N1 0.2763(2) 0.7239(2) 0.24790(15) 0.0560(7) Uani d . 1 N
C2 0.3202(2) 0.6006(3) 0.24180(19) 0.0540(7) Uani d . 1 C
C3 0.2578(2) 0.5116(2) 0.26004(17) 0.0480(7) Uani d . 1 C
C4 0.1706(2) 0.5734(3) 0.27728(16) 0.0475(7) Uani d . 1 C
C5 0.1810(2) 0.7052(3) 0.26764(16) 0.0493(7) Uani d . 1 C
C6 0.1076(3) 0.7913(3) 0.2801(2) 0.0709(10) Uani d . 1 C
H6 0.1149 0.8793 0.2741 0.085 Uiso calc R 1 H
C7 0.0246(4) 0.7412(5) 0.3015(3) 0.0906(14) Uani d . 1 C
H7 -0.0261 0.7966 0.3093 0.109 Uiso calc R 1 H
C8 0.0132(3) 0.6107(5) 0.3118(3) 0.0858(12) Uani d . 1 C
H8 -0.0445 0.5804 0.3264 0.103 Uiso calc R 1 H
C9 0.0858(3) 0.5258(4) 0.3008(2) 0.0654(9) Uani d . 1 C
H9 0.0787 0.4383 0.3089 0.079 Uiso calc R 1 H
C10 0.2716(3) 0.8276(3) 0.1138(2) 0.0616(9) Uani d . 1 C
C11 0.1715(3) 0.8342(4) 0.0859(2) 0.0764(11) Uani d . 1 C
H11 0.1258 0.8539 0.1164 0.092 Uiso calc R 1 H
C12 0.1400(5) 0.8108(6) 0.0114(3) 0.1041(17) Uani d . 1 C
H12 0.0730 0.8151 -0.0091 0.125 Uiso calc R 1 H
C13 0.2102(7) 0.7813(7) -0.0312(3) 0.127(2) Uani d . 1 C
H13 0.1894 0.7669 -0.0812 0.152 Uiso calc R 1 H
C14 0.3069(6) 0.7723(8) -0.0038(4) 0.131(2) Uani d . 1 C
H14 0.3518 0.7492 -0.0343 0.158 Uiso calc R 1 H
C15 0.3404(4) 0.7969(5) 0.0693(3) 0.1006(16) Uani d . 1 C
H15 0.4079 0.7931 0.0886 0.121 Uiso calc R 1 H
C16 0.4185(3) 0.5790(4) 0.2193(3) 0.0945(15) Uani d . 1 C
H16A 0.4374 0.4907 0.2274 0.142 Uiso calc R 1 H
H16B 0.4674 0.6332 0.2479 0.142 Uiso calc R 1 H
H16C 0.4141 0.5992 0.1681 0.142 Uiso calc R 1 H
C17 0.2766(3) 0.3709(3) 0.2665(2) 0.0644(9) Uani d . 1 C
C18 0.2556(3) 0.2917(3) 0.2105(2) 0.0675(9) Uani d . 1 C
H18 0.2724 0.2063 0.2208 0.081 Uiso calc R 1 H
C19 0.2103(3) 0.3176(3) 0.1353(2) 0.0589(8) Uani d . 1 C
C20 0.1742(3) 0.4323(3) 0.1024(2) 0.0705(10) Uani d . 1 C
H20 0.1786 0.5070 0.1304 0.085 Uiso calc R 1 H
C21 0.1326(3) 0.4376(4) 0.0302(2) 0.0792(11) Uani d . 1 C
H21 0.1087 0.5155 0.0097 0.095 Uiso calc R 1 H
C22 0.1253(3) 0.3287(4) -0.0134(2) 0.0720(10) Uani d . 1 C
C23 0.1577(3) 0.2153(4) 0.0159(3) 0.0861(13) Uani d . 1 C
H23 0.1519 0.1414 -0.0128 0.103 Uiso calc R 1 H
C24 0.1993(3) 0.2101(3) 0.0885(3) 0.0783(11) Uani d . 1 C
H24 0.2217 0.1310 0.1081 0.094 Uiso calc R 1 H
C25 0.3242(3) 0.3208(3) 0.3432(2) 0.0628(8) Uani d . 1 C
C26 0.3401(5) 0.1957(5) 0.3608(3) 0.1055(17) Uani d . 1 C
H26 0.3213 0.1341 0.3246 0.127 Uiso calc R 1 H
C27 0.3827(5) 0.1556(5) 0.4300(4) 0.1158(19) Uani d . 1 C
H27 0.3933 0.0683 0.4389 0.139 Uiso calc R 1 H
C28 0.4099(3) 0.2420(5) 0.4864(3) 0.0836(12) Uani d . 1 C
C29 0.3942(4) 0.3686(4) 0.4700(2) 0.0811(11) Uani d . 1 C
H29 0.4125 0.4303 0.5062 0.097 Uiso calc R 1 H
C30 0.3516(3) 0.4060(4) 0.4003(2) 0.0727(10) Uani d . 1 C
H30 0.3406 0.4931 0.3911 0.087 Uiso calc R 1 H
C31 0.4708(4) 0.2690(6) 0.6074(3) 0.119(2) Uani d D 1 C
H31A 0.5196 0.3304 0.5979 0.179 Uiso calc R 1 H
H31B 0.4962 0.2219 0.6513 0.179 Uiso calc R 1 H
H31C 0.4110 0.3130 0.6137 0.179 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'
Cl Cl 0.1484 0.1585 '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
O1 S1 O2 119.7(2) y
O1 S1 N1 107.2(2) y
O2 S1 N1 105.9(2) y
O1 S1 C10 109.4(2) y
O2 S1 C10 108.9(2) y
N1 S1 C10 104.80(10) y
C28 O3 C31 114.3(5) ?
C5 N1 C2 108.1(2) ?
C5 N1 S1 124.3(2) ?
C2 N1 S1 123.5(2) ?
C3 C2 N1 108.0(3) ?
C3 C2 C16 127.4(3) ?
N1 C2 C16 124.6(3) ?
C2 C3 C4 109.4(2) ?
C2 C3 C17 126.4(3) ?
C4 C3 C17 124.2(3) ?
C5 C4 C9 119.8(3) ?
C5 C4 C3 107.9(3) ?
C9 C4 C3 132.3(3) ?
C4 C5 C6 121.4(3) ?
C4 C5 N1 106.6(2) ?
C6 C5 N1 131.9(3) ?
C7 C6 C5 117.2(3) ?
C7 C6 H6 121.4 ?
C5 C6 H6 121.4 ?
C6 C7 C8 122.2(4) ?
C6 C7 H7 118.9 ?
C8 C7 H7 118.9 ?
C9 C8 C7 120.9(4) ?
C9 C8 H8 119.5 ?
C7 C8 H8 119.5 ?
C8 C9 C4 118.4(4) ?
C8 C9 H9 120.8 ?
C4 C9 H9 120.8 ?
C11 C10 C15 121.4(4) ?
C11 C10 S1 118.3(3) ?
C15 C10 S1 120.3(4) ?
C12 C11 C10 118.7(5) ?
C12 C11 H11 120.7 ?
C10 C11 H11 120.7 ?
C13 C12 C11 118.5(5) ?
C13 C12 H12 120.8 ?
C11 C12 H12 120.8 ?
C14 C13 C12 122.7(6) ?
C14 C13 H13 118.6 ?
C12 C13 H13 118.6 ?
C13 C14 C15 120.1(6) ?
C13 C14 H14 120.0 ?
C15 C14 H14 120.0 ?
C10 C15 C14 118.6(5) ?
C10 C15 H15 120.7 ?
C14 C15 H15 120.7 ?
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 122.9(4) ?
C18 C17 C25 120.7(3) ?
C3 C17 C25 116.4(3) ?
C17 C18 C19 129.6(3) ?
C17 C18 H18 115.2 ?
C19 C18 H18 115.2 ?
C20 C19 C24 114.9(3) ?
C20 C19 C18 129.9(3) ?
C24 C19 C18 115.2(3) ?
C21 C20 C19 121.5(3) ?
C21 C20 H20 119.3 ?
C19 C20 H20 119.3 ?
C20 C21 C22 120.9(4) ?
C20 C21 H21 119.6 ?
C22 C21 H21 119.6 ?
C23 C22 C21 120.1(4) ?
C23 C22 Cl1 122.7(3) y
C21 C22 Cl1 117.2(3) y
C22 C23 C24 119.0(4) ?
C22 C23 H23 120.5 ?
C24 C23 H23 120.5 ?
C23 C24 C19 123.7(3) ?
C23 C24 H24 118.1 ?
C19 C24 H24 118.1 ?
C26 C25 C30 115.1(4) ?
C26 C25 C17 124.9(4) ?
C30 C25 C17 120.0(3) ?
C25 C26 C27 122.9(5) ?
C25 C26 H26 118.6 ?
C27 C26 H26 118.6 ?
C26 C27 C28 121.3(4) ?
C26 C27 H27 119.3 ?
C28 C27 H27 119.3 ?
O3 C28 C29 129.6(5) y
O3 C28 C27 113.5(5) y
C29 C28 C27 116.9(4) ?
C28 C29 C30 120.5(4) ?
C28 C29 H29 119.7 ?
C30 C29 H29 119.7 ?
C25 C30 C29 123.3(4) ?
C25 C30 H30 118.3 ?
C29 C30 H30 118.3 ?
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 O1 1.407(3) y
S1 O2 1.426(3) y
S1 N1 1.658(2) y
S1 C10 1.738(4) y
Cl1 C22 1.773(4) y
O3 C28 1.340(6) y
O3 C31 1.353(4) y
N1 C5 1.421(4) y
N1 C2 1.429(4) y
C2 C3 1.339(4) ?
C2 C16 1.485(5) y
C3 C4 1.434(4) ?
C3 C17 1.488(4) ?
C4 C5 1.394(4) ?
C4 C9 1.394(5) ?
C5 C6 1.391(4) ?
C6 C7 1.365(6) ?
C6 H6 0.9300 ?
C7 C8 1.384(7) ?
C7 H7 0.9300 ?
C8 C9 1.368(5) ?
C8 H8 0.9300 ?
C9 H9 0.9300 ?
C10 C11 1.376(5) ?
C10 C15 1.384(6) ?
C11 C12 1.391(7) ?
C11 H11 0.9300 ?
C12 C13 1.371(9) ?
C12 H12 0.9300 ?
C13 C14 1.334(9) ?
C13 H13 0.9300 ?
C14 C15 1.373(9) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 C18 1.314(5) ?
C17 C25 1.544(6) y
C18 C19 1.444(5) ?
C18 H18 0.9300 ?
C19 C20 1.392(5) ?
C19 C24 1.406(5) ?
C20 C21 1.357(6) ?
C20 H20 0.9300 ?
C21 C22 1.382(6) ?
C21 H21 0.9300 ?
C22 C23 1.342(6) ?
C23 C24 1.364(6) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C26 1.351(6) ?
C25 C30 1.379(5) ?
C26 C27 1.374(8) ?
C26 H26 0.9300 ?
C27 C28 1.378(8) ?
C27 H27 0.9300 ?
C28 C29 1.362(6) ?
C29 C30 1.374(6) ?
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 O2 . 0.93 2.31 2.889(5) 120
C16 H16A O1 2_645 0.96 2.47 3.264(5) 140
C31 H31B O1 3_666 0.96 2.59 3.531(6) 168
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
O1 S1 N1 C5 157.2(3)
O2 S1 N1 C5 28.3(3)
C10 S1 N1 C5 -86.7(3)
O1 S1 N1 C2 -48.4(3)
O2 S1 N1 C2 -177.3(3)
C10 S1 N1 C2 67.7(3)
C5 N1 C2 C3 -2.7(4)
S1 N1 C2 C3 -160.6(2)
C5 N1 C2 C16 177.6(4)
S1 N1 C2 C16 19.7(5)
N1 C2 C3 C4 1.0(4)
C16 C2 C3 C4 -179.2(4)
N1 C2 C3 C17 -175.4(3)
C16 C2 C3 C17 4.3(6)
C2 C3 C4 C5 1.0(4)
C17 C3 C4 C5 177.6(3)
C2 C3 C4 C9 -178.2(3)
C17 C3 C4 C9 -1.6(6)
C9 C4 C5 C6 -0.9(5)
C3 C4 C5 C6 179.8(3)
C9 C4 C5 N1 176.7(3)
C3 C4 C5 N1 -2.6(3)
C2 N1 C5 C4 3.3(3)
S1 N1 C5 C4 161.0(2)
C2 N1 C5 C6 -179.6(4)
S1 N1 C5 C6 -21.8(5)
C4 C5 C6 C7 -0.6(5)
N1 C5 C6 C7 -177.4(4)
C5 C6 C7 C8 1.1(7)
C6 C7 C8 C9 0.0(8)
C7 C8 C9 C4 -1.5(7)
C5 C4 C9 C8 1.9(5)
C3 C4 C9 C8 -179.0(4)
O1 S1 C10 C11 -172.0(3)
O2 S1 C10 C11 -39.5(3)
N1 S1 C10 C11 73.4(3)
O1 S1 C10 C15 9.6(4)
O2 S1 C10 C15 142.1(3)
N1 S1 C10 C15 -105.0(3)
C15 C10 C11 C12 -0.8(6)
S1 C10 C11 C12 -179.2(3)
C10 C11 C12 C13 0.5(7)
C11 C12 C13 C14 1.0(10)
C12 C13 C14 C15 -2.1(11)
C11 C10 C15 C14 -0.3(7)
S1 C10 C15 C14 178.1(4)
C13 C14 C15 C10 1.7(10)
C2 C3 C17 C18 -88.1(5)
C4 C3 C17 C18 96.0(4)
C2 C3 C17 C25 91.0(4)
C4 C3 C17 C25 -84.9(4)
C3 C17 C18 C19 -1.8(6)
C25 C17 C18 C19 179.1(3)
C17 C18 C19 C20 -2.0(7)
C17 C18 C19 C24 179.3(4)
C24 C19 C20 C21 -0.6(6)
C18 C19 C20 C21 -179.3(4)
C19 C20 C21 C22 -0.4(7)
C20 C21 C22 C23 1.3(7)
C20 C21 C22 Cl1 -179.6(3)
C21 C22 C23 C24 -1.2(7)
Cl1 C22 C23 C24 179.8(3)
C22 C23 C24 C19 0.2(7)
C20 C19 C24 C23 0.7(6)
C18 C19 C24 C23 179.6(4)
C18 C17 C25 C26 -5.9(6)
C3 C17 C25 C26 175.0(4)
C18 C17 C25 C30 175.9(4)
C3 C17 C25 C30 -3.2(5)
C30 C25 C26 C27 -1.6(8)
C17 C25 C26 C27 -179.9(5)
C25 C26 C27 C28 1.5(10)
C31 O3 C28 C29 6.6(8)
C31 O3 C28 C27 -175.1(5)
C26 C27 C28 O3 -179.7(6)
C26 C27 C28 C29 -1.1(9)
O3 C28 C29 C30 179.3(5)
C27 C28 C29 C30 1.0(7)
C26 C25 C30 C29 1.6(6)
C17 C25 C30 C29 179.9(4)
C28 C29 C30 C25 -1.3(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654820
