#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012888.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_2012888
loop_
_publ_author_name
'Sethu Sankar, K.'
'Kannadasan, S.'
'Velmurugan, D.'
'Srinivasan, P. C.'
'Moon, Jib-Kim'
_publ_section_title
;Diethyl
 {3-[β-(2,4-dichlorophenyl)vinyl]-N-(phenylsulfonyl)indol-2-ylmethyl}phosphonate
 and diethyl
 {3-[β-(4-bromophenyl)vinyl]-N-(phenylsulfonyl)indol-2-ylmethyl}phosphonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o450
_journal_page_last               o454
_journal_paper_doi               10.1107/S0108270102009587
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C27 H26 Cl2 N O5 P S'
_chemical_formula_sum            'C27 H26 Cl2 N O5 P S'
_chemical_formula_weight         578.42
_chemical_name_systematic
;Diethyl
{3-[β-(2,4-dichlorophenyl)vinyl]-N-phenylsulfonyl-indol-2-ylmethyl}phosphonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 93.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.608(2)
_cell_length_b                   8.3570(10)
_cell_length_c                   19.647(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.08
_cell_volume                     2722.3(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2000)'
_computing_publication_material  'SHELX97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4904
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.110
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.150
_refine_ls_wR_factor_ref         0.181
_reflns_number_gt                2932
_reflns_number_total             4759
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1565.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2722.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012888
_cod_database_fobs_code          2012888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 0.31476(6) -0.40244(15) 0.20785(5) 0.0529(3) Uani d . 1 . . P
S1 0.56810(6) -0.49475(14) 0.26025(5) 0.0531(3) Uani d . 1 . . S
Cl1 0.03728(8) -1.20568(18) -0.03072(7) 0.0844(5) Uani d . 1 . . Cl
Cl2 0.31530(9) -0.9612(2) -0.10733(6) 0.0956(5) Uani d . 1 . . Cl
N1 0.51749(18) -0.5255(4) 0.18548(15) 0.0450(8) Uani d . 1 . . N
O1 0.26812(19) -0.3479(4) 0.26437(15) 0.0714(9) Uani d . 1 . . O
O2 0.64009(18) -0.4126(4) 0.24564(16) 0.0708(9) Uani d . 1 . . O
O3 0.51363(18) -0.4218(4) 0.30449(15) 0.0671(9) Uani d . 1 . . O
O4 0.3698(2) -0.2740(4) 0.17576(16) 0.0719(9) Uani d . 1 . . O
O5 0.26459(18) -0.4594(5) 0.14249(17) 0.0866(11) Uani d . 1 . . O
C1 0.4410(2) -0.6030(4) 0.17979(18) 0.0419(9) Uani d . 1 . . C
C2 0.4326(2) -0.6851(5) 0.11981(18) 0.0419(9) Uani d . 1 . . C
C3 0.5067(2) -0.6632(5) 0.08469(18) 0.0432(9) Uani d . 1 . . C
C4 0.5578(2) -0.5671(5) 0.12538(19) 0.0475(10) Uani d . 1 . . C
C5 0.6326(2) -0.5164(6) 0.1048(2) 0.0642(13) Uani d . 1 . . C
H5 0.6655 -0.4485 0.1316 0.077 Uiso calc R 1 . . H
C6 0.6557(3) -0.5718(7) 0.0426(3) 0.0774(15) Uani d . 1 . . C
H6 0.7062 -0.5439 0.0283 0.093 Uiso calc R 1 . . H
C7 0.6061(3) -0.6668(7) 0.0015(2) 0.0742(14) Uani d . 1 . . C
H7 0.6229 -0.6995 -0.0407 0.089 Uiso calc R 1 . . H
C8 0.5322(3) -0.7139(6) 0.0219(2) 0.0611(12) Uani d . 1 . . C
H8 0.4992 -0.7792 -0.0061 0.073 Uiso calc R 1 . . H
C9 0.5921(2) -0.6862(5) 0.2918(2) 0.0502(10) Uani d . 1 . . C
C10 0.5567(3) -0.7392(7) 0.3484(3) 0.0860(17) Uani d . 1 . . C
H10 0.5200 -0.6750 0.3697 0.103 Uiso calc R 1 . . H
C11 0.5760(4) -0.8894(8) 0.3737(3) 0.114(2) Uani d . 1 . . C
H11 0.5531 -0.9258 0.4130 0.137 Uiso calc R 1 . . H
C12 0.6287(4) -0.9853(7) 0.3412(3) 0.0975(19) Uani d . 1 . . C
H12 0.6401 -1.0878 0.3575 0.117 Uiso calc R 1 . . H
C13 0.6642(3) -0.9304(7) 0.2854(3) 0.0803(15) Uani d . 1 . . C
H13 0.7006 -0.9948 0.2638 0.096 Uiso calc R 1 . . H
C14 0.6466(3) -0.7804(6) 0.2607(2) 0.0611(12) Uani d . 1 . . C
H14 0.6717 -0.7425 0.2227 0.073 Uiso calc R 1 . . H
C15 0.3776(2) -0.5725(5) 0.22920(19) 0.0484(10) Uani d . 1 . . C
H15A 0.4036 -0.5561 0.2741 0.058 Uiso calc R 1 . . H
H15B 0.3437 -0.6668 0.2314 0.058 Uiso calc R 1 . . H
C16 0.4035(4) -0.1393(7) 0.2100(3) 0.0906(17) Uani d . 1 . . C
H16A 0.4166 -0.1662 0.2574 0.109 Uiso calc R 1 . . H
H16B 0.3644 -0.0530 0.2087 0.109 Uiso calc R 1 . . H
C17 0.4773(4) -0.0859(7) 0.1778(4) 0.117(2) Uani d . 1 . . C
H17A 0.5167 -0.1701 0.1806 0.175 Uiso calc R 1 . . H
H17B 0.4988 0.0070 0.2012 0.175 Uiso calc R 1 . . H
H17C 0.4644 -0.0601 0.1309 0.175 Uiso calc R 1 . . H
C18 0.1903(4) -0.4472(13) 0.1260(4) 0.183(5) Uani d . 1 . . C
H18A 0.1804 -0.3347 0.1167 0.220 Uiso calc R 1 . . H
H18B 0.1623 -0.4726 0.1666 0.220 Uiso calc R 1 . . H
C19 0.1507(4) -0.5314(8) 0.0726(3) 0.113(2) Uani d . 1 . . C
H19A 0.1897 -0.5859 0.0468 0.170 Uiso calc R 1 . . H
H19B 0.1205 -0.4580 0.0435 0.170 Uiso calc R 1 . . H
H19C 0.1147 -0.6081 0.0908 0.170 Uiso calc R 1 . . H
C20 0.3606(2) -0.7712(5) 0.0984(2) 0.0480(10) Uani d . 1 . . C
H20 0.3218 -0.7783 0.1306 0.058 Uiso calc R 1 . . H
C21 0.3420(2) -0.8415(5) 0.0395(2) 0.0553(11) Uani d . 1 . . C
H21 0.3790 -0.8328 0.0059 0.066 Uiso calc R 1 . . H
C22 0.2681(2) -0.9320(5) 0.0224(2) 0.0526(11) Uani d . 1 . . C
C23 0.2112(3) -0.9613(6) 0.0703(2) 0.0683(13) Uani d . 1 . . C
H23 0.2209 -0.9241 0.1147 0.082 Uiso calc R 1 . . H
C24 0.1414(3) -1.0431(6) 0.0539(2) 0.0718(14) Uani d . 1 . . C
H24 0.1043 -1.0594 0.0869 0.086 Uiso calc R 1 . . H
C25 0.1258(3) -1.1009(5) -0.0101(2) 0.0598(11) Uani d . 1 . . C
C26 0.1792(3) -1.0764(5) -0.0599(2) 0.0592(12) Uani d . 1 . . C
H26 0.1686 -1.1155 -0.1038 0.071 Uiso calc R 1 . . H
C27 0.2494(2) -0.9919(5) -0.0432(2) 0.0541(11) Uani d . 1 . . C
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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 P1 O4 116.1(2) yes
O1 P1 O5 116.0(2) yes
O4 P1 O5 100.0(2) ?
O1 P1 C15 113.2(2) yes
O4 P1 C15 106.9(2) yes
O5 P1 C15 103.0(2) yes
O2 S1 O3 119.1(2) ?
O2 S1 N1 106.5(2) yes
O3 S1 N1 107.3(2) yes
O2 S1 C9 109.6(2) yes
O3 S1 C9 108.3(2) yes
N1 S1 C9 105.26(18) ?
C1 N1 C4 106.3(3) ?
C1 N1 S1 122.7(2) ?
C4 N1 S1 121.8(2) ?
C16 O4 P1 125.4(3) yes
C18 O5 P1 130.8(4) yes
C2 C1 N1 110.1(3) ?
C2 C1 C15 127.3(3) ?
N1 C1 C15 122.0(3) ?
C1 C2 C20 123.1(3) ?
C1 C2 C3 107.4(3) ?
C20 C2 C3 129.5(3) ?
C4 C3 C8 118.7(4) yes
C4 C3 C2 107.7(3) ?
C8 C3 C2 133.6(4) ?
C3 C4 C5 122.2(4) yes
C3 C4 N1 108.5(3) ?
C5 C4 N1 129.1(4) ?
C4 C5 C6 116.9(5) yes
C4 C5 H5 121.6 ?
C6 C5 H5 121.6 ?
C7 C6 C5 121.9(4) yes
C7 C6 H6 119.1 ?
C5 C6 H6 119.1 ?
C8 C7 C6 120.7(4) yes
C8 C7 H7 119.7 ?
C6 C7 H7 119.7 ?
C7 C8 C3 119.6(4) ?
C7 C8 H8 120.2 ?
C3 C8 H8 120.2 ?
C10 C9 C14 120.4(4) ?
C10 C9 S1 119.0(4) ?
C14 C9 S1 120.6(3) ?
C9 C10 C11 119.2(5) ?
C9 C10 H10 120.4 ?
C11 C10 H10 120.4 ?
C12 C11 C10 120.3(5) ?
C12 C11 H11 119.8 ?
C10 C11 H11 119.8 ?
C13 C12 C11 119.9(5) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C12 C13 C14 120.2(5) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C9 C14 C13 120.0(4) ?
C9 C14 H14 120.0 ?
C13 C14 H14 120.0 ?
C1 C15 P1 113.8(3) ?
C1 C15 H15A 108.8 ?
P1 C15 H15A 108.8 ?
C1 C15 H15B 108.8 ?
P1 C15 H15B 108.8 ?
H15A C15 H15B 107.7 ?
O4 C16 C17 110.7(5) ?
O4 C16 H16A 109.5 ?
C17 C16 H16A 109.5 ?
O4 C16 H16B 109.5 ?
C17 C16 H16B 109.5 ?
H16A C16 H16B 108.1 ?
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
O5 C18 C19 124.3(7) ?
O5 C18 H18A 106.2 ?
C19 C18 H18A 106.2 ?
O5 C18 H18B 106.2 ?
C19 C18 H18B 106.2 ?
H18A C18 H18B 106.4 ?
C18 C19 H19A 109.5 ?
C18 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C18 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C21 C20 C2 128.9(4) ?
C21 C20 H20 115.5 ?
C2 C20 H20 115.5 ?
C20 C21 C22 125.6(4) ?
C20 C21 H21 117.2 ?
C22 C21 H21 117.2 ?
C23 C22 C27 115.8(4) ?
C23 C22 C21 121.8(4) ?
C27 C22 C21 122.4(4) ?
C24 C23 C22 121.8(4) ?
C24 C23 H23 119.1 ?
C22 C23 H23 119.1 ?
C25 C24 C23 120.7(4) ?
C25 C24 H24 119.7 ?
C23 C24 H24 119.7 ?
C24 C25 C26 120.7(4) ?
C24 C25 Cl1 120.5(4) ?
C26 C25 Cl1 118.8(4) ?
C27 C26 C25 118.4(4) ?
C27 C26 H26 120.8 ?
C25 C26 H26 120.8 ?
C26 C27 C22 122.7(4) ?
C26 C27 Cl2 117.4(3) ?
C22 C27 Cl2 119.9(3) ?
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
P1 O1 . 1.463(3) yes
P1 O4 . 1.566(3) yes
P1 O5 . 1.564(3) yes
P1 C15 . 1.798(4) yes
S1 O2 . 1.422(3) yes
S1 O3 . 1.427(3) yes
S1 N1 . 1.670(3) yes
S1 C9 . 1.754(4) yes
Cl1 C25 . 1.739(4) yes
Cl2 C27 . 1.735(4) yes
N1 C1 . 1.424(5) yes
N1 C4 . 1.433(5) yes
O4 C16 . 1.410(6) ?
O5 C18 . 1.261(6) ?
C1 C2 . 1.364(5) ?
C1 C15 . 1.495(5) ?
C2 C20 . 1.438(5) ?
C2 C3 . 1.457(5) ?
C3 C4 . 1.387(5) ?
C3 C8 . 1.394(5) ?
C4 C5 . 1.396(5) ?
C5 C6 . 1.380(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.373(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(6) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.361(6) ?
C9 C14 . 1.371(6) ?
C10 C11 . 1.382(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.371(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.355(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(7) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.480(8) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.395(9) yes
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.320(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.464(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.395(6) ?
C22 C27 . 1.400(5) ?
C23 C24 . 1.368(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.358(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.373(6) ?
C26 C27 . 1.385(6) ?
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
C5 H5 O2 1_555 0.93 2.32 2.896(6) 120 y
C10 H10 O3 1_555 0.93 2.47 2.867(7) 106 y
C15 H15A O3 1_555 0.97 2.20 2.915(5) 130 y
C15 H15B O1 2_545 0.97 2.40 3.347(5) 165 y
C23 H23 O1 2_545 0.93 2.46 3.382(5) 173 y
C19 H19B Cl1 1_565 0.96 2.87 3.826(7) 172 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
_geom_torsion_publ_flag
O2 S1 N1 C1 -179.0(3) ?
O3 S1 N1 C1 -50.4(3) ?
C9 S1 N1 C1 64.7(3) ?
O2 S1 N1 C4 38.7(4) yes
O3 S1 N1 C4 167.3(3) ?
C9 S1 N1 C4 -77.6(3) yes
O1 P1 O4 C16 27.0(5) yes
O5 P1 O4 C16 152.5(4) yes
C15 P1 O4 C16 -100.5(4) ?
O1 P1 O5 C18 10.8(9) ?
O4 P1 O5 C18 -114.8(8) yes
C15 P1 O5 C18 135.1(8) ?
C4 N1 C1 C2 -1.2(4) ?
S1 N1 C1 C2 -148.5(3) ?
C4 N1 C1 C15 -172.7(3) ?
S1 N1 C1 C15 40.1(5) yes
N1 C1 C2 C20 -177.8(3) ?
C15 C1 C2 C20 -6.9(6) ?
N1 C1 C2 C3 0.8(4) ?
C15 C1 C2 C3 171.7(4) ?
C1 C2 C3 C4 -0.1(4) ?
C20 C2 C3 C4 178.4(4) ?
C1 C2 C3 C8 -178.1(4) ?
C20 C2 C3 C8 0.5(7) ?
C8 C3 C4 C5 1.6(6) ?
C2 C3 C4 C5 -176.7(4) ?
C8 C3 C4 N1 177.7(3) ?
C2 C3 C4 N1 -0.6(4) ?
C1 N1 C4 C3 1.1(4) ?
S1 N1 C4 C3 148.7(3) ?
C1 N1 C4 C5 176.8(4) ?
S1 N1 C4 C5 -35.6(6) yes
C3 C4 C5 C6 -2.6(7) ?
N1 C4 C5 C6 -177.8(4) ?
C4 C5 C6 C7 2.7(7) ?
C5 C6 C7 C8 -1.8(8) ?
C6 C7 C8 C3 0.7(8) ?
C4 C3 C8 C7 -0.6(6) ?
C2 C3 C8 C7 177.1(4) ?
O2 S1 C9 C10 133.5(4) ?
O3 S1 C9 C10 2.0(4) yes
N1 S1 C9 C10 -112.4(4) yes
O2 S1 C9 C14 -45.5(4) yes
O3 S1 C9 C14 -176.9(3) ?
N1 S1 C9 C14 68.6(4) ?
C14 C9 C10 C11 -0.5(8) ?
S1 C9 C10 C11 -179.4(5) ?
C9 C10 C11 C12 -1.5(10) ?
C10 C11 C12 C13 2.3(11) ?
C11 C12 C13 C14 -1.0(10) ?
C10 C9 C14 C13 1.8(7) ?
S1 C9 C14 C13 -179.3(4) ?
C12 C13 C14 C9 -1.0(8) ?
C2 C1 C15 P1 -83.8(5) yes
N1 C1 C15 P1 86.1(4) ?
O1 P1 C15 C1 -164.6(3) yes
O4 P1 C15 C1 -35.5(3) yes
O5 P1 C15 C1 69.4(3) yes
P1 O4 C16 C17 155.1(4) ?
P1 O5 C18 C19 -166.3(7) ?
C1 C2 C20 C21 172.8(4) ?
C3 C2 C20 C21 -5.6(7) ?
C2 C20 C21 C22 177.8(4) ?
C20 C21 C22 C23 -4.3(7) ?
C20 C21 C22 C27 174.5(4) ?
C27 C22 C23 C24 -0.1(7) ?
C21 C22 C23 C24 178.7(5) ?
C22 C23 C24 C25 0.9(8) ?
C23 C24 C25 C26 -0.9(8) ?
C23 C24 C25 Cl1 179.7(4) ?
C24 C25 C26 C27 0.2(7) ?
Cl1 C25 C26 C27 179.6(3) ?
C25 C26 C27 C22 0.5(7) ?
C25 C26 C27 Cl2 -179.4(3) ?
C23 C22 C27 C26 -0.6(7) ?
C21 C22 C27 C26 -179.4(4) ?
C23 C22 C27 Cl2 179.4(3) ?
C21 C22 C27 Cl2 0.6(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652348
