#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223874.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_2223874
loop_
_publ_author_name
'Saravanan, B.'
'Dhayalan, V.'
'Mohanakrishnan, A. K.'
'Chakkaravarthi, G.'
'Manivannan, V.'
_publ_section_title
;
 (2-Methyl-1-phenylsulfonyl-1H-indol-3-yl)phenylmethyl acetate
;
_journal_coeditor_code           IS2478
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2906
_journal_paper_doi               10.1107/S1600536809044365
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H21 N O4 S'
_chemical_formula_moiety         'C24 H21 N O4 S'
_chemical_formula_sum            'C24 H21 N O4 S'
_chemical_formula_weight         419.48
_chemical_name_systematic
;
(2-Methyl-1-phenylsulfonyl-1H-indol-3-yl)phenylmethyl acetate
;
_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                 108.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3655(6)
_cell_length_b                   8.3432(4)
_cell_length_c                   18.6261(8)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.32
_cell_volume                     2122.12(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.15
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0474
_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)+(0.0657P)²+0.8170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3030
_reflns_number_total             4712
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2478.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.

'_geom_hbond_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 (3 times).

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.

'_geom_hbond_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 (3
times).

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               2223874
_cod_database_fobs_code          2223874
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 C1 0.39968(15) 0.2073(3) 0.58199(12) 0.0515(5) Uani d . 1 . .
C C2 0.49717(19) 0.1911(4) 0.58978(19) 0.0807(8) Uani d . 1 . .
H H2 0.5361 0.2802 0.5897 0.097 Uiso calc R 1 . .
C C3 0.5362(2) 0.0363(4) 0.5978(2) 0.0976(10) Uani d U 1 . .
H H3 0.6024 0.0216 0.6039 0.117 Uiso calc R 1 . .
C C4 0.4786(2) -0.0927(4) 0.59684(17) 0.0836(8) Uani d U 1 . .
H H4 0.5056 -0.1949 0.6014 0.100 Uiso calc R 1 . .
C C5 0.3827(2) -0.0755(3) 0.58934(16) 0.0741(7) Uani d . 1 . .
H H5 0.3439 -0.1652 0.5885 0.089 Uiso calc R 1 . .
C C6 0.34286(18) 0.0747(3) 0.58297(14) 0.0645(7) Uani d . 1 . .
H H6 0.2772 0.0875 0.5793 0.077 Uiso calc R 1 . .
C C7 0.15867(14) 0.3154(3) 0.49542(11) 0.0430(5) Uani d . 1 . .
C C8 0.11839(14) 0.2508(2) 0.42695(11) 0.0416(5) Uani d . 1 . .
C C9 0.18128(14) 0.2795(3) 0.38139(11) 0.0448(5) Uani d . 1 . .
C C10 0.17326(19) 0.2446(3) 0.30680(13) 0.0623(6) Uani d . 1 . .
H H10 0.1193 0.1894 0.2762 0.075 Uiso calc R 1 . .
C C11 0.2471(2) 0.2937(4) 0.27933(16) 0.0780(8) Uani d . 1 . .
H H11 0.2429 0.2711 0.2295 0.094 Uiso calc R 1 . .
C C12 0.3271(2) 0.3760(4) 0.32454(18) 0.0768(8) Uani d . 1 . .
H H12 0.3758 0.4084 0.3044 0.092 Uiso calc R 1 . .
C C13 0.33684(17) 0.4113(3) 0.39800(16) 0.0624(7) Uani d . 1 . .
H H13 0.3913 0.4662 0.4283 0.075 Uiso calc R 1 . .
C C14 0.26243(14) 0.3622(2) 0.42576(12) 0.0450(5) Uani d . 1 . .
C C15 0.11753(18) 0.3291(4) 0.55899(14) 0.0671(7) Uani d . 1 . .
H H15A 0.0505 0.2942 0.5427 0.101 Uiso calc R 1 . .
H H15B 0.1207 0.4388 0.5752 0.101 Uiso calc R 1 . .
H H15C 0.1547 0.2633 0.6002 0.101 Uiso calc R 1 . .
C C16 0.02422(14) 0.1601(3) 0.40188(11) 0.0441(5) Uani d . 1 . .
H H16 -0.0023 0.1524 0.4443 0.053 Uiso calc R 1 . .
C C17 0.03687(14) -0.0071(3) 0.37520(12) 0.0462(5) Uani d . 1 . .
C C18 0.10644(19) -0.1056(3) 0.42217(16) 0.0698(7) Uani d . 1 . .
H H18 0.1445 -0.0681 0.4691 0.084 Uiso calc R 1 . .
C C19 0.1201(2) -0.2590(4) 0.4002(2) 0.0888(10) Uani d . 1 . .
H H19 0.1675 -0.3240 0.4324 0.107 Uiso calc R 1 . .
C C20 0.0652(3) -0.3164(4) 0.3322(2) 0.0871(9) Uani d . 1 . .
H H20 0.0751 -0.4199 0.3175 0.105 Uiso calc R 1 . .
C C21 -0.0047(2) -0.2208(4) 0.28573(17) 0.0763(8) Uani d . 1 . .
H H21 -0.0434 -0.2600 0.2393 0.092 Uiso calc R 1 . .
C C22 -0.01860(17) -0.0670(3) 0.30661(13) 0.0570(6) Uani d . 1 . .
H H22 -0.0661 -0.0028 0.2740 0.068 Uiso calc R 1 . .
C C23 -0.13810(17) 0.2461(4) 0.33675(15) 0.0638(7) Uani d . 1 . .
C C24 -0.1970(2) 0.3458(4) 0.27301(16) 0.0905(10) Uani d . 1 . .
H H24A -0.2652 0.3353 0.2684 0.136 Uiso calc R 1 . .
H H24B -0.1863 0.3107 0.2271 0.136 Uiso calc R 1 . .
H H24C -0.1777 0.4559 0.2822 0.136 Uiso calc R 1 . .
N N1 0.24997(11) 0.3880(2) 0.49744(10) 0.0460(4) Uani d . 1 . .
O O1 0.41254(12) 0.5105(2) 0.55926(11) 0.0776(6) Uani d . 1 . .
O O2 0.31180(12) 0.4240(2) 0.63643(10) 0.0722(5) Uani d U 1 . .
O O3 -0.04306(10) 0.25213(18) 0.34207(8) 0.0521(4) Uani d . 1 . .
O O4 -0.16788(13) 0.1681(4) 0.37807(14) 0.1077(8) Uani d . 1 . .
S S1 0.34717(4) 0.39792(7) 0.57453(3) 0.0550(2) Uani d U 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
C2 C1 C6 . . 120.7(2) ?
C2 C1 S1 . . 120.0(2) ?
C6 C1 S1 . . 119.25(18) ?
C1 C2 C3 . . 117.7(3) ?
C1 C2 H2 . . 121.1 ?
C3 C2 H2 . . 121.1 ?
C4 C3 C2 . . 120.7(3) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C5 C4 C3 . . 121.1(3) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C4 C5 C6 . . 119.5(3) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C1 . . 120.2(2) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
C8 C7 N1 . . 108.42(17) ?
C8 C7 C15 . . 129.05(19) ?
N1 C7 C15 . . 122.29(18) ?
C7 C8 C9 . . 109.27(18) ?
C7 C8 C16 . . 125.70(18) ?
C9 C8 C16 . . 125.02(18) ?
C14 C9 C10 . . 119.6(2) ?
C14 C9 C8 . . 107.29(18) ?
C10 C9 C8 . . 133.1(2) ?
C11 C10 C9 . . 118.4(3) ?
C11 C10 H10 . . 120.8 ?
C9 C10 H10 . . 120.8 ?
C10 C11 C12 . . 121.0(3) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 121.8(2) ?
C13 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
C12 C13 C14 . . 117.4(2) ?
C12 C13 H13 . . 121.3 ?
C14 C13 H13 . . 121.3 ?
C9 C14 C13 . . 121.9(2) ?
C9 C14 N1 . . 107.96(17) ?
C13 C14 N1 . . 130.1(2) ?
C7 C15 H15A . . 109.5 ?
C7 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C7 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O3 C16 C8 . . 107.17(17) ?
O3 C16 C17 . . 110.88(16) ?
C8 C16 C17 . . 112.41(17) ?
O3 C16 H16 . . 108.8 ?
C8 C16 H16 . . 108.8 ?
C17 C16 H16 . . 108.8 ?
C22 C17 C18 . . 118.1(2) ?
C22 C17 C16 . . 123.24(19) ?
C18 C17 C16 . . 118.7(2) ?
C19 C18 C17 . . 120.5(3) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.8(3) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 119.2(3) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C20 C21 C22 . . 120.7(3) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C21 C22 C17 . . 120.7(2) ?
C21 C22 H22 . . 119.6 ?
C17 C22 H22 . . 119.6 ?
O4 C23 O3 . . 122.6(2) ?
O4 C23 C24 . . 126.7(3) ?
O3 C23 C24 . . 110.7(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C14 N1 C7 . . 107.05(16) ?
C14 N1 S1 . . 120.16(13) ?
C7 N1 S1 . . 123.97(14) ?
C23 O3 C16 . . 117.29(19) ?
O2 S1 O1 . . 119.30(12) ?
O2 S1 N1 . . 107.07(10) ?
O1 S1 N1 . . 106.87(10) ?
O2 S1 C1 . . 109.33(11) ?
O1 S1 C1 . . 108.81(11) ?
N1 S1 C1 . . 104.41(9) ?
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 . 1.369(3) ?
C1 C6 . 1.378(3) ?
C1 S1 . 1.747(2) ?
C2 C3 . 1.398(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.354(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.349(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.368(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.339(3) ?
C7 N1 . 1.434(3) ?
C7 C15 . 1.483(3) ?
C8 C9 . 1.438(3) ?
C8 C16 . 1.493(3) ?
C9 C14 . 1.386(3) ?
C9 C10 . 1.389(3) ?
C10 C11 . 1.375(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.364(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.386(3) ?
C13 H13 . 0.9300 ?
C14 N1 . 1.418(3) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 O3 . 1.448(2) ?
C16 C17 . 1.510(3) ?
C16 H16 . 0.9800 ?
C17 C22 . 1.373(3) ?
C17 C18 . 1.377(3) ?
C18 C19 . 1.376(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.354(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.362(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.373(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 O4 . 1.184(3) ?
C23 O3 . 1.339(3) ?
C23 C24 . 1.481(4) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
N1 S1 . 1.6653(17) ?
O1 S1 . 1.4181(18) ?
O2 S1 . 1.4137(19) ?
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
C13 H13 O1 . 0.93 2.39 2.977(4) 121 y
C24 H24B O2 4_565 0.96 2.58 3.429(4) 147 y
C15 H15A Cg1 3_556 0.96 2.97 3.590(3) 124 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
C6 C1 C2 C3 . . . . 0.7(4) ?
S1 C1 C2 C3 . . . . 178.1(2) ?
C1 C2 C3 C4 . . . . 0.8(5) ?
C2 C3 C4 C5 . . . . -1.1(5) ?
C3 C4 C5 C6 . . . . -0.3(5) ?
C4 C5 C6 C1 . . . . 1.9(4) ?
C2 C1 C6 C5 . . . . -2.1(4) ?
S1 C1 C6 C5 . . . . -179.5(2) ?
N1 C7 C8 C9 . . . . -0.4(2) ?
C15 C7 C8 C9 . . . . 174.1(2) ?
N1 C7 C8 C16 . . . . 178.36(18) ?
C15 C7 C8 C16 . . . . -7.1(4) ?
C7 C8 C9 C14 . . . . 0.9(2) ?
C16 C8 C9 C14 . . . . -177.81(19) ?
C7 C8 C9 C10 . . . . -177.2(2) ?
C16 C8 C9 C10 . . . . 4.0(4) ?
C14 C9 C10 C11 . . . . 0.1(4) ?
C8 C9 C10 C11 . . . . 178.1(2) ?
C9 C10 C11 C12 . . . . -0.2(4) ?
C10 C11 C12 C13 . . . . 0.4(5) ?
C11 C12 C13 C14 . . . . -0.5(4) ?
C10 C9 C14 C13 . . . . -0.3(3) ?
C8 C9 C14 C13 . . . . -178.72(19) ?
C10 C9 C14 N1 . . . . 177.35(19) ?
C8 C9 C14 N1 . . . . -1.1(2) ?
C12 C13 C14 C9 . . . . 0.4(3) ?
C12 C13 C14 N1 . . . . -176.6(2) ?
C7 C8 C16 O3 . . . . 115.6(2) ?
C9 C8 C16 O3 . . . . -65.9(2) ?
C7 C8 C16 C17 . . . . -122.4(2) ?
C9 C8 C16 C17 . . . . 56.2(3) ?
O3 C16 C17 C22 . . . . -7.9(3) ?
C8 C16 C17 C22 . . . . -127.9(2) ?
O3 C16 C17 C18 . . . . 173.0(2) ?
C8 C16 C17 C18 . . . . 53.1(3) ?
C22 C17 C18 C19 . . . . 0.6(4) ?
C16 C17 C18 C19 . . . . 179.7(2) ?
C17 C18 C19 C20 . . . . -0.3(5) ?
C18 C19 C20 C21 . . . . -0.5(5) ?
C19 C20 C21 C22 . . . . 1.1(5) ?
C20 C21 C22 C17 . . . . -0.8(4) ?
C18 C17 C22 C21 . . . . -0.1(3) ?
C16 C17 C22 C21 . . . . -179.1(2) ?
C9 C14 N1 C7 . . . . 0.9(2) ?
C13 C14 N1 C7 . . . . 178.2(2) ?
C9 C14 N1 S1 . . . . 149.55(15) ?
C13 C14 N1 S1 . . . . -33.1(3) ?
C8 C7 N1 C14 . . . . -0.3(2) ?
C15 C7 N1 C14 . . . . -175.3(2) ?
C8 C7 N1 S1 . . . . -147.47(16) ?
C15 C7 N1 S1 . . . . 37.6(3) ?
O4 C23 O3 C16 . . . . -0.8(4) ?
C24 C23 O3 C16 . . . . -179.9(2) ?
C8 C16 O3 C23 . . . . -146.89(19) ?
C17 C16 O3 C23 . . . . 90.1(2) ?
C14 N1 S1 O2 . . . . -179.98(16) ?
C7 N1 S1 O2 . . . . -36.81(19) ?
C14 N1 S1 O1 . . . . 51.11(18) ?
C7 N1 S1 O1 . . . . -165.73(17) ?
C14 N1 S1 C1 . . . . -64.10(17) ?
C7 N1 S1 C1 . . . . 79.06(18) ?
C2 C1 S1 O2 . . . . -117.5(2) ?
C6 C1 S1 O2 . . . . 59.9(2) ?
C2 C1 S1 O1 . . . . 14.3(3) ?
C6 C1 S1 O1 . . . . -168.25(19) ?
C2 C1 S1 N1 . . . . 128.2(2) ?
C6 C1 S1 N1 . . . . -54.4(2) ?
