#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/04/2220447.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_2220447
loop_
_publ_author_name
'Kavitha, T.'
'Thenmozhi, M.'
'Dhayalan, V.'
'Mohanakrishnan, A. K.'
'Ponnuswamy, M. N.'
_publ_section_title
;
 Diethyl
 2-[(2-benzyl-1-phenylsulfonyl-1H-indol-3-yl)methylene]malonate
;
_journal_coeditor_code           CI2729
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o12
_journal_paper_doi               10.1107/S160053680804004X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H27 N O6 S'
_chemical_formula_moiety         'C29 H27 N O6 S'
_chemical_formula_sum            'C29 H27 N O6 S'
_chemical_formula_weight         517.58
_chemical_name_systematic
;
Diethyl 2-[(2-benzyl-1-phenylsulfonyl-1H-indol-3-yl)methylene]malonate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.341(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8280(9)
_cell_length_b                   13.7762(11)
_cell_length_c                   17.6832(16)
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.18
_cell_volume                     2637.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                4683
_reflns_number_total             7583
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2729.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220447
_cod_database_fobs_code          2220447
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_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 C2 0.62844(14) 0.59182(11) 0.04158(8) 0.0397(3) Uani d . 1 . .
C C3 0.51591(14) 0.62397(12) 0.06343(8) 0.0413(3) Uani d . 1 . .
C C4 0.46420(15) 0.55336(12) 0.11419(8) 0.0429(3) Uani d . 1 . .
C C5 0.54970(15) 0.47797(12) 0.12226(8) 0.0433(4) Uani d . 1 . .
C C6 0.52568(17) 0.39664(14) 0.16628(10) 0.0546(4) Uani d . 1 . .
H H6 0.5824 0.3462 0.1707 0.066 Uiso calc R 1 . .
C C7 0.41513(19) 0.39360(15) 0.20291(10) 0.0612(5) Uani d . 1 . .
H H7 0.3981 0.3409 0.2338 0.073 Uiso calc R 1 . .
C C8 0.32872(18) 0.46698(15) 0.19496(10) 0.0597(5) Uani d . 1 . .
H H8 0.2546 0.4624 0.2202 0.072 Uiso calc R 1 . .
C C9 0.35069(16) 0.54695(13) 0.15017(10) 0.0524(4) Uani d . 1 . .
H H9 0.2915 0.5954 0.1440 0.063 Uiso calc R 1 . .
C C10 0.86326(16) 0.49835(14) 0.16366(10) 0.0524(4) Uani d . 1 . .
C C11 0.96281(18) 0.55897(16) 0.15389(12) 0.0648(5) Uani d . 1 . .
H H11 0.9927 0.5708 0.1059 0.078 Uiso calc R 1 . .
C C12 1.0176(2) 0.60210(19) 0.21722(15) 0.0835(7) Uani d . 1 . .
H H12 1.0852 0.6430 0.2118 0.100 Uiso calc R 1 . .
C C13 0.9725(2) 0.5846(2) 0.28747(16) 0.0986(9) Uani d . 1 . .
H H13 1.0073 0.6158 0.3294 0.118 Uiso calc R 1 . .
C C14 0.8760(3) 0.5212(3) 0.29651(13) 0.1091(10) Uani d . 1 . .
H H14 0.8478 0.5080 0.3447 0.131 Uiso calc R 1 . .
C C15 0.8210(2) 0.4773(2) 0.23443(12) 0.0856(7) Uani d . 1 . .
H H15 0.7560 0.4340 0.2403 0.103 Uiso calc R 1 . .
C C16 0.71395(15) 0.64140(12) -0.01088(8) 0.0446(4) Uani d . 1 . .
H H16A 0.6652 0.6821 -0.0449 0.053 Uiso calc R 1 . .
H H16B 0.7534 0.5923 -0.0414 0.053 Uiso calc R 1 . .
C C17 0.81366(14) 0.70333(12) 0.02598(9) 0.0426(3) Uani d . 1 . .
C C18 0.93068(15) 0.70523(13) -0.00413(10) 0.0510(4) Uani d . 1 . .
H H18 0.9470 0.6673 -0.0462 0.061 Uiso calc R 1 . .
C C19 1.02346(18) 0.76232(15) 0.02708(12) 0.0647(5) Uani d . 1 . .
H H19 1.1014 0.7624 0.0061 0.078 Uiso calc R 1 . .
C C20 1.00051(19) 0.81899(17) 0.08912(13) 0.0724(6) Uani d . 1 . .
H H20 1.0630 0.8570 0.1107 0.087 Uiso calc R 1 . .
C C21 0.8847(2) 0.81906(17) 0.11901(12) 0.0741(6) Uani d . 1 . .
H H21 0.8686 0.8581 0.1605 0.089 Uiso calc R 1 . .
C C22 0.79141(16) 0.76163(14) 0.08807(10) 0.0567(5) Uani d . 1 . .
H H22 0.7135 0.7622 0.1091 0.068 Uiso calc R 1 . .
C C23 0.46256(15) 0.71538(13) 0.03676(9) 0.0477(4) Uani d . 1 . .
H H23 0.4694 0.7277 -0.0147 0.057 Uiso calc R 1 . .
C C24 0.40536(15) 0.78361(12) 0.07624(9) 0.0476(4) Uani d . 1 . .
C C25 0.36165(19) 0.87182(15) 0.03489(12) 0.0619(5) Uani d . 1 . .
C C26 0.2677(3) 1.02592(18) 0.04540(15) 0.1004(9) Uani d U 1 . .
H H26A 0.3365 1.0636 0.0270 0.120 Uiso calc R 1 . .
H H26B 0.2122 1.0115 0.0030 0.120 Uiso calc R 1 . .
C C27 0.2032(3) 1.0801(2) 0.10279(18) 0.1203(12) Uani d U 1 . .
H H27A 0.1723 1.1397 0.0814 0.180 Uiso calc R 1 . .
H H27B 0.2591 1.0943 0.1442 0.180 Uiso calc R 1 . .
H H27C 0.1355 1.0421 0.1206 0.180 Uiso calc R 1 . .
C C28 0.38732(16) 0.77720(12) 0.15970(10) 0.0502(4) Uani d . 1 . .
C C29 0.4911(2) 0.74032(19) 0.27630(11) 0.0809(7) Uani d . 1 . .
H H29A 0.4125 0.7117 0.2892 0.097 Uiso calc R 1 . .
H H29B 0.5012 0.8004 0.3043 0.097 Uiso calc R 1 . .
C C30 0.5929(3) 0.6728(2) 0.29586(14) 0.1064(9) Uani d . 1 . .
H H30A 0.5924 0.6590 0.3491 0.160 Uiso calc R 1 . .
H H30B 0.6703 0.7020 0.2834 0.160 Uiso calc R 1 . .
H H30C 0.5821 0.6136 0.2679 0.160 Uiso calc R 1 . .
N N1 0.65221(12) 0.50118(10) 0.07694(7) 0.0434(3) Uani d . 1 . .
O O1 0.76255(13) 0.34702(9) 0.10092(8) 0.0690(4) Uani d . 1 . .
O O2 0.85555(12) 0.46945(10) 0.01832(7) 0.0633(4) Uani d . 1 . .
O O3 0.3719(2) 0.88321(13) -0.03157(9) 0.1094(7) Uani d . 1 . .
O O4 0.31220(15) 0.93642(10) 0.08018(8) 0.0764(4) Uani d . 1 . .
O O5 0.29041(13) 0.78452(13) 0.18992(8) 0.0796(4) Uani d . 1 . .
O O6 0.49406(12) 0.75941(10) 0.19517(6) 0.0585(3) Uani d . 1 . .
S S1 0.78964(4) 0.44550(3) 0.08437(2) 0.04989(13) 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
C3 C2 N1 . . 108.43(13) ?
C3 C2 C16 . . 126.91(14) ?
N1 C2 C16 . . 124.67(13) ?
C2 C3 C4 . . 108.64(14) ?
C2 C3 C23 . . 122.64(15) ?
C4 C3 C23 . . 128.71(14) ?
C5 C4 C9 . . 119.58(15) ?
C5 C4 C3 . . 107.37(14) ?
C9 C4 C3 . . 132.97(16) ?
C6 C5 C4 . . 121.58(15) ?
C6 C5 N1 . . 130.93(16) ?
C4 C5 N1 . . 107.45(13) ?
C7 C6 C5 . . 117.64(18) ?
C7 C6 H6 . . 121.2 ?
C5 C6 H6 . . 121.2 ?
C6 C7 C8 . . 121.64(18) ?
C6 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
C9 C8 C7 . . 121.09(17) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C8 C9 C4 . . 118.42(17) ?
C8 C9 H9 . . 120.8 ?
C4 C9 H9 . . 120.8 ?
C15 C10 C11 . . 121.37(19) ?
C15 C10 S1 . . 119.07(16) ?
C11 C10 S1 . . 119.56(15) ?
C10 C11 C12 . . 118.6(2) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
C13 C12 C11 . . 120.2(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 120.5(2) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.2(2) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C10 C15 C14 . . 119.1(2) ?
C10 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C2 C16 C17 . . 115.95(12) ?
C2 C16 H16A . . 108.3 ?
C17 C16 H16A . . 108.3 ?
C2 C16 H16B . . 108.3 ?
C17 C16 H16B . . 108.3 ?
H16A C16 H16B . . 107.4 ?
C18 C17 C22 . . 118.08(16) ?
C18 C17 C16 . . 119.68(14) ?
C22 C17 C16 . . 122.21(14) ?
C19 C18 C17 . . 121.36(17) ?
C19 C18 H18 . . 119.3 ?
C17 C18 H18 . . 119.3 ?
C20 C19 C18 . . 119.95(18) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C21 C20 C19 . . 119.47(19) ?
C21 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
C20 C21 C22 . . 120.78(19) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C21 C22 C17 . . 120.34(16) ?
C21 C22 H22 . . 119.8 ?
C17 C22 H22 . . 119.8 ?
C24 C23 C3 . . 128.67(15) ?
C24 C23 H23 . . 115.7 ?
C3 C23 H23 . . 115.7 ?
C23 C24 C25 . . 117.68(16) ?
C23 C24 C28 . . 123.27(15) ?
C25 C24 C28 . . 119.02(15) ?
O3 C25 O4 . . 123.89(18) ?
O3 C25 C24 . . 123.70(18) ?
O4 C25 C24 . . 112.41(16) ?
C27 C26 O4 . . 107.5(2) ?
C27 C26 H26A . . 110.2 ?
O4 C26 H26A . . 110.2 ?
C27 C26 H26B . . 110.2 ?
O4 C26 H26B . . 110.2 ?
H26A C26 H26B . . 108.5 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O5 C28 O6 . . 124.78(17) ?
O5 C28 C24 . . 124.99(17) ?
O6 C28 C24 . . 110.20(14) ?
O6 C29 C30 . . 108.07(19) ?
O6 C29 H29A . . 110.1 ?
C30 C29 H29A . . 110.1 ?
O6 C29 H29B . . 110.1 ?
C30 C29 H29B . . 110.1 ?
H29A C29 H29B . . 108.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C2 N1 C5 . . 108.11(12) ?
C2 N1 S1 . . 126.11(11) ?
C5 N1 S1 . . 123.82(11) ?
C25 O4 C26 . . 116.75(17) ?
C28 O6 C29 . . 117.36(16) ?
O1 S1 O2 . . 120.08(9) ?
O1 S1 N1 . . 105.43(8) ?
O2 S1 N1 . . 106.92(7) ?
O1 S1 C10 . . 108.90(9) ?
O2 S1 C10 . . 109.44(9) ?
N1 S1 C10 . . 104.98(7) ?
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
C2 C3 . 1.361(2) ?
C2 N1 . 1.417(2) ?
C2 C16 . 1.492(2) ?
C3 C4 . 1.445(2) ?
C3 C23 . 1.459(2) ?
C4 C5 . 1.396(2) ?
C4 C9 . 1.400(2) ?
C5 C6 . 1.392(2) ?
C5 N1 . 1.421(2) ?
C6 C7 . 1.375(3) ?
C6 H6 . 0.93 ?
C7 C8 . 1.382(3) ?
C7 H7 . 0.93 ?
C8 C9 . 1.381(3) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
C10 C15 . 1.373(3) ?
C10 C11 . 1.378(3) ?
C10 S1 . 1.7548(18) ?
C11 C12 . 1.389(3) ?
C11 H11 . 0.93 ?
C12 C13 . 1.367(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.373(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.377(3) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 . 1.512(2) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C18 . 1.386(2) ?
C17 C22 . 1.386(2) ?
C18 C19 . 1.381(3) ?
C18 H18 . 0.93 ?
C19 C20 . 1.374(3) ?
C19 H19 . 0.93 ?
C20 C21 . 1.372(3) ?
C20 H20 . 0.93 ?
C21 C22 . 1.386(3) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?
C23 C24 . 1.332(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.490(2) ?
C24 C28 . 1.496(2) ?
C25 O3 . 1.193(2) ?
C25 O4 . 1.319(2) ?
C26 C27 . 1.452(4) ?
C26 O4 . 1.455(2) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 O5 . 1.193(2) ?
C28 O6 . 1.325(2) ?
C29 O6 . 1.460(2) ?
C29 C30 . 1.477(4) ?
C29 H29A . 0.97 ?
C29 H29B . 0.97 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
N1 S1 . 1.6766(13) ?
O1 S1 . 1.4199(14) ?
O2 S1 . 1.4216(13) ?
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 1 0.93 2.33 2.919(2) 121
C7 H7 O5 2_545 0.93 2.59 3.317(2) 135
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
N1 C2 C3 C4 . . . . 0.01(17) ?
C16 C2 C3 C4 . . . . 179.63(14) ?
N1 C2 C3 C23 . . . . -179.53(13) ?
C16 C2 C3 C23 . . . . 0.1(2) ?
C2 C3 C4 C5 . . . . 0.22(17) ?
C23 C3 C4 C5 . . . . 179.72(15) ?
C2 C3 C4 C9 . . . . -176.51(17) ?
C23 C3 C4 C9 . . . . 3.0(3) ?
C9 C4 C5 C6 . . . . -0.9(2) ?
C3 C4 C5 C6 . . . . -178.16(14) ?
C9 C4 C5 N1 . . . . 176.89(14) ?
C3 C4 C5 N1 . . . . -0.35(17) ?
C4 C5 C6 C7 . . . . -1.1(2) ?
N1 C5 C6 C7 . . . . -178.33(16) ?
C5 C6 C7 C8 . . . . 1.8(3) ?
C6 C7 C8 C9 . . . . -0.5(3) ?
C7 C8 C9 C4 . . . . -1.5(3) ?
C5 C4 C9 C8 . . . . 2.2(2) ?
C3 C4 C9 C8 . . . . 178.61(16) ?
C15 C10 C11 C12 . . . . -2.5(3) ?
S1 C10 C11 C12 . . . . 178.27(16) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C11 C12 C13 C14 . . . . 2.7(4) ?
C12 C13 C14 C15 . . . . -2.3(5) ?
C11 C10 C15 C14 . . . . 2.9(4) ?
S1 C10 C15 C14 . . . . -177.9(2) ?
C13 C14 C15 C10 . . . . -0.5(5) ?
C3 C2 C16 C17 . . . . 95.29(18) ?
N1 C2 C16 C17 . . . . -85.15(19) ?
C2 C16 C17 C22 . . . . -40.0(2) ?
C2 C16 C17 C18 . . . . 142.20(15) ?
C22 C17 C18 C19 . . . . 0.9(3) ?
C16 C17 C18 C19 . . . . 178.73(16) ?
C17 C18 C19 C20 . . . . -0.2(3) ?
C18 C19 C20 C21 . . . . -0.7(3) ?
C19 C20 C21 C22 . . . . 1.0(4) ?
C20 C21 C22 C17 . . . . -0.3(3) ?
C18 C17 C22 C21 . . . . -0.6(3) ?
C16 C17 C22 C21 . . . . -178.43(18) ?
C2 C3 C23 C24 . . . . -135.86(19) ?
C4 C3 C23 C24 . . . . 44.7(3) ?
C3 C23 C24 C25 . . . . 178.68(17) ?
C3 C23 C24 C28 . . . . 0.9(3) ?
C23 C24 C25 O3 . . . 1 2.2(3) ?
C28 C24 C25 O3 . . . 1 -179.9(2) ?
C23 C24 C25 O3 . . . . 2.2(3) ?
C28 C24 C25 O3 . . . . -179.9(2) ?
C23 C24 C25 O4 . . . . -176.75(17) ?
C28 C24 C25 O4 . . . . 1.1(3) ?
C23 C24 C28 O5 . . . . -126.2(2) ?
C25 C24 C28 O5 . . . . 56.1(3) ?
C23 C24 C28 O6 . . . . 52.0(2) ?
C25 C24 C28 O6 . . . . -125.73(17) ?
C3 C2 N1 C5 . . . . -0.23(16) ?
C16 C2 N1 C5 . . . . -179.86(13) ?
C3 C2 N1 S1 . . . . -164.69(11) ?
C16 C2 N1 S1 . . . . 15.7(2) ?
C6 C5 N1 C2 . . . . 177.89(16) ?
C4 C5 N1 C2 . . . . 0.36(16) ?
C6 C5 N1 S1 . . . . -17.2(2) ?
C4 C5 N1 S1 . . . . 165.27(11) ?
O4 C25 O3 O3 . . . 1 0.0(3) ?
C24 C25 O3 O3 . . . 1 0.0(3) ?
O3 C25 O4 C26 1 . . . 0.4(4) ?
O3 C25 O4 C26 . . . . 0.4(4) ?
C24 C25 O4 C26 . . . . 179.4(2) ?
C27 C26 O4 C25 . . . . 172.6(2) ?
O5 C28 O6 C29 . . . . 4.8(3) ?
C24 C28 O6 C29 . . . . -173.44(16) ?
C30 C29 O6 C28 . . . . 148.87(19) ?
O1 O1 S1 O2 1 . . 1 0.00(10) ?
O1 O1 S1 O2 1 . . 1 0.00(10) ?
O1 O1 S1 O2 1 . . . 0.00(10) ?
O1 O1 S1 N1 1 . . . 0.00(9) ?
O1 O1 S1 C10 1 . . . 0.00(10) ?
O2 O2 S1 O1 1 . . 1 0.00(6) ?
O2 O2 S1 O1 1 . . 1 0.00(6) ?
O2 O2 S1 O1 1 . . . 0.00(6) ?
O2 O2 S1 O1 1 . . . 0.00(6) ?
O2 O2 S1 O2 1 . . 1 0.00(4) ?
O2 O2 S1 O2 1 . . 1 0.00(4) ?
O2 O2 S1 N1 1 . . . 0.00(2) ?
O2 O2 S1 N1 1 . . . 0.00(2) ?
O2 O2 S1 C10 1 . . . 0.00(5) ?
O2 O2 S1 C10 1 . . . 0.00(5) ?
C2 N1 S1 O1 . . . 1 -161.77(13) ?
C5 N1 S1 O1 . . . 1 36.07(15) ?
C2 N1 S1 O1 . . . . -161.77(13) ?
C5 N1 S1 O1 . . . . 36.07(15) ?
C2 N1 S1 O2 . . . 1 -32.90(15) ?
C5 N1 S1 O2 . . . 1 164.94(13) ?
C2 N1 S1 O2 . . . 1 -32.90(15) ?
C5 N1 S1 O2 . . . 1 164.94(13) ?
C2 N1 S1 O2 . . . . -32.90(15) ?
C5 N1 S1 O2 . . . . 164.94(13) ?
C2 N1 S1 C10 . . . . 83.29(14) ?
C5 N1 S1 C10 . . . . -78.86(14) ?
C15 C10 S1 O1 . . . 1 -41.3(2) ?
C11 C10 S1 O1 . . . 1 137.98(16) ?
C15 C10 S1 O1 . . . . -41.3(2) ?
C11 C10 S1 O1 . . . . 137.98(16) ?
C15 C10 S1 O2 . . . 1 -174.34(17) ?
C11 C10 S1 O2 . . . 1 4.93(18) ?
C15 C10 S1 O2 . . . 1 -174.34(17) ?
C11 C10 S1 O2 . . . 1 4.93(18) ?
C15 C10 S1 O2 . . . . -174.34(17) ?
C11 C10 S1 O2 . . . . 4.93(18) ?
C15 C10 S1 N1 . . . . 71.20(19) ?
C11 C10 S1 N1 . . . . -109.53(15) ?
loop_
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1 ChemSpider 24741298
