#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017942.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_2017942
loop_
_publ_author_name
'Gutiérrez, Alexander'
'Insuasty, Braulio'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
;
_journal_coeditor_code           SF3141
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o10
_journal_page_last               o12
_journal_paper_doi               10.1107/S0108270110044550
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 F N O S'
_chemical_formula_moiety         'C16 H14 F N O S'
_chemical_formula_sum            'C16 H14 F N O S'
_chemical_formula_weight         287.34
_chemical_name_systematic
;
3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.706(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6931(9)
_cell_length_b                   16.8888(16)
_cell_length_c                   16.4202(18)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.13
_cell_volume                     2679.0(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al., 2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58245
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0516
_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)+(0.0436P)²+2.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2857
_reflns_number_total             4986
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017942
_cod_database_fobs_code          2017942
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_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
S S11 0.79958(9) 0.63084(5) 0.52984(5) 0.0225(2) Uani d . 1 . .
C C12 0.7586(3) 0.61105(18) 0.63504(19) 0.0195(7) Uani d . 1 . .
H H12 0.8461 0.6147 0.6716 0.023 Uiso calc R 1 . .
N N13 0.6675(3) 0.67494(15) 0.65566(15) 0.0190(6) Uani d . 1 . .
C C14 0.6320(3) 0.73163(19) 0.59987(19) 0.0201(7) Uani d . 1 . .
C C15 0.6914(3) 0.71789(19) 0.51968(19) 0.0244(8) Uani d . 1 . .
H H15A 0.7468 0.7643 0.5052 0.029 Uiso calc R 1 . .
H H15B 0.6160 0.7099 0.4760 0.029 Uiso calc R 1 . .
O O14 0.5591(2) 0.78937(13) 0.61217(14) 0.0274(6) Uani d . 1 . .
C C121 0.6970(3) 0.53010(18) 0.64497(18) 0.0179(7) Uani d . 1 . .
C C122 0.5642(3) 0.5130(2) 0.61141(19) 0.0224(8) Uani d . 1 . .
H H122 0.5104 0.5533 0.5837 0.027 Uiso calc R 1 . .
C C123 0.5098(3) 0.4382(2) 0.6178(2) 0.0255(8) Uani d . 1 . .
H H123 0.4188 0.4263 0.5952 0.031 Uiso calc R 1 . .
C C124 0.5906(4) 0.38163(19) 0.6579(2) 0.0260(8) Uani d . 1 . .
C C125 0.7225(4) 0.3957(2) 0.6918(2) 0.0267(8) Uani d . 1 . .
H H125 0.7759 0.3548 0.7187 0.032 Uiso calc R 1 . .
C C126 0.7750(3) 0.47128(19) 0.68535(19) 0.0225(8) Uani d . 1 . .
H H126 0.8655 0.4830 0.7089 0.027 Uiso calc R 1 . .
F F124 0.5379(2) 0.30715(11) 0.66378(12) 0.0379(5) Uani d . 1 . .
C C137 0.6281(3) 0.6807(2) 0.73977(19) 0.0234(8) Uani d . 1 . .
H H13A 0.5942 0.6286 0.7572 0.028 Uiso calc R 1 . .
H H13B 0.5515 0.7193 0.7419 0.028 Uiso calc R 1 . .
C C131 0.7480(3) 0.70644(19) 0.79791(19) 0.0198(7) Uani d . 1 . .
C C132 0.8243(3) 0.6516(2) 0.84623(19) 0.0237(8) Uani d . 1 . .
H H132 0.7974 0.5975 0.8455 0.028 Uiso calc R 1 . .
C C133 0.9400(3) 0.6760(2) 0.8955(2) 0.0260(8) Uani d . 1 . .
H H133 0.9920 0.6384 0.9284 0.031 Uiso calc R 1 . .
C C134 0.9796(4) 0.7546(2) 0.8970(2) 0.0294(9) Uani d . 1 . .
H H134 1.0591 0.7709 0.9305 0.035 Uiso calc R 1 . .
C C135 0.9033(3) 0.8096(2) 0.8498(2) 0.0264(8) Uani d . 1 . .
H H135 0.9294 0.8638 0.8511 0.032 Uiso calc R 1 . .
C C136 0.7890(3) 0.7849(2) 0.8006(2) 0.0246(8) Uani d . 1 . .
H H136 0.7373 0.8227 0.7680 0.029 Uiso calc R 1 . .
S S21 0.30057(9) 0.66988(5) 0.52727(5) 0.0229(2) Uani d . 1 . .
C C22 0.2483(3) 0.70331(19) 0.62657(19) 0.0220(8) Uani d . 1 . .
H H22 0.3338 0.7139 0.6633 0.026 Uiso calc R 1 . .
N N23 0.1771(3) 0.63621(15) 0.65876(15) 0.0198(6) Uani d . 1 . .
C C24 0.1359(3) 0.5761(2) 0.6078(2) 0.0221(8) Uani d . 1 . .
C C25 0.1800(3) 0.58839(19) 0.52250(19) 0.0242(8) Uani d . 1 . .
H H25A 0.0987 0.6007 0.4842 0.029 Uiso calc R 1 . .
H H25B 0.2247 0.5399 0.5033 0.029 Uiso calc R 1 . .
O O24 0.0707(2) 0.51840(13) 0.62763(13) 0.0291(6) Uani d . 1 . .
C C221 0.1633(3) 0.77903(19) 0.61890(19) 0.0197(7) Uani d . 1 . .
C C222 0.0255(3) 0.78243(19) 0.6341(2) 0.0239(8) Uani d . 1 . .
H H222 -0.0196 0.7359 0.6506 0.029 Uiso calc R 1 . .
C C223 -0.0483(3) 0.8531(2) 0.6258(2) 0.0265(8) Uani d . 1 . .
H H223 -0.1430 0.8555 0.6366 0.032 Uiso calc R 1 . .
C C224 0.0198(4) 0.91894(19) 0.6017(2) 0.0266(8) Uani d . 1 . .
C C225 0.1550(3) 0.9181(2) 0.5851(2) 0.0285(9) Uani d . 1 . .
H H225 0.1987 0.9646 0.5672 0.034 Uiso calc R 1 . .
C C226 0.2271(3) 0.84754(19) 0.5948(2) 0.0254(8) Uani d . 1 . .
H H226 0.3222 0.8461 0.5848 0.030 Uiso calc R 1 . .
F F224 -0.0522(2) 0.98835(11) 0.59266(13) 0.0421(6) Uani d . 1 . .
C C237 0.1556(3) 0.63268(19) 0.74639(19) 0.0236(8) Uani d . 1 . .
H H23A 0.0730 0.5997 0.7537 0.028 Uiso calc R 1 . .
H H23B 0.1361 0.6868 0.7657 0.028 Uiso calc R 1 . .
C C231 0.2768(3) 0.59943(19) 0.79866(19) 0.0209(7) Uani d . 1 . .
C C232 0.3327(3) 0.6402(2) 0.8667(2) 0.0278(8) Uani d . 1 . .
H H232 0.2965 0.6906 0.8793 0.033 Uiso calc R 1 . .
C C233 0.4412(4) 0.6081(2) 0.9167(2) 0.0356(9) Uani d . 1 . .
H H233 0.4788 0.6367 0.9632 0.043 Uiso calc R 1 . .
C C234 0.4940(4) 0.5355(2) 0.8990(2) 0.0359(10) Uani d . 1 . .
H H234 0.5681 0.5136 0.9332 0.043 Uiso calc R 1 . .
C C235 0.4394(4) 0.4940(2) 0.8313(2) 0.0378(10) Uani d . 1 . .
H H235 0.4758 0.4435 0.8191 0.045 Uiso calc R 1 . .
C C236 0.3317(4) 0.5258(2) 0.7813(2) 0.0293(9) Uani d . 1 . .
H H236 0.2948 0.4972 0.7347 0.035 Uiso calc R 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'
F F 0.0171 0.0103 '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
C15 S11 C12 . . 93.80(14) ?
N13 C12 C121 . . 113.3(3) ?
N13 C12 S11 . . 105.5(2) ?
C121 C12 S11 . . 112.7(2) ?
N13 C12 H12 . . 108.4 ?
C121 C12 H12 . . 108.4 ?
S11 C12 H12 . . 108.4 ?
C14 N13 C12 . . 119.7(3) ?
C14 N13 C137 . . 121.4(3) ?
C12 N13 C137 . . 118.7(3) ?
O14 C14 N13 . . 124.6(3) ?
O14 C14 C15 . . 122.3(3) ?
N13 C14 C15 . . 113.1(3) ?
C14 C15 S11 . . 107.9(2) ?
C14 C15 H15A . . 110.1 ?
S11 C15 H15A . . 110.1 ?
C14 C15 H15B . . 110.1 ?
S11 C15 H15B . . 110.1 ?
H15A C15 H15B . . 108.4 ?
C126 C121 C122 . . 119.5(3) ?
C126 C121 C12 . . 119.8(3) ?
C122 C121 C12 . . 120.6(3) ?
C123 C122 C121 . . 120.7(3) ?
C123 C122 H122 . . 119.7 ?
C121 C122 H122 . . 119.7 ?
C124 C123 C122 . . 118.0(3) ?
C124 C123 H123 . . 121.0 ?
C122 C123 H123 . . 121.0 ?
F124 C124 C123 . . 118.3(3) ?
F124 C124 C125 . . 118.2(3) ?
C123 C124 C125 . . 123.5(3) ?
C124 C125 C126 . . 117.7(3) ?
C124 C125 H125 . . 121.1 ?
C126 C125 H125 . . 121.1 ?
C125 C126 C121 . . 120.7(3) ?
C125 C126 H126 . . 119.7 ?
C121 C126 H126 . . 119.7 ?
N13 C137 C131 . . 111.6(3) ?
N13 C137 H13A . . 109.3 ?
C131 C137 H13A . . 109.3 ?
N13 C137 H13B . . 109.3 ?
C131 C137 H13B . . 109.3 ?
H13A C137 H13B . . 108.0 ?
C136 C131 C132 . . 118.8(3) ?
C136 C131 C137 . . 120.1(3) ?
C132 C131 C137 . . 121.0(3) ?
C133 C132 C131 . . 120.0(3) ?
C133 C132 H132 . . 120.0 ?
C131 C132 H132 . . 120.0 ?
C134 C133 C132 . . 120.3(3) ?
C134 C133 H133 . . 119.8 ?
C132 C133 H133 . . 119.8 ?
C133 C134 C135 . . 120.0(3) ?
C133 C134 H134 . . 120.0 ?
C135 C134 H134 . . 120.0 ?
C136 C135 C134 . . 119.4(3) ?
C136 C135 H135 . . 120.3 ?
C134 C135 H135 . . 120.3 ?
C135 C136 C131 . . 121.5(3) ?
C135 C136 H136 . . 119.2 ?
C131 C136 H136 . . 119.2 ?
C25 S21 C22 . . 92.78(15) ?
N23 C22 C221 . . 114.6(3) ?
N23 C22 S21 . . 104.9(2) ?
C221 C22 S21 . . 111.9(2) ?
N23 C22 H22 . . 108.4 ?
C221 C22 H22 . . 108.4 ?
S21 C22 H22 . . 108.4 ?
C24 N23 C22 . . 119.0(3) ?
C24 N23 C237 . . 121.0(3) ?
C22 N23 C237 . . 119.9(3) ?
O24 C24 N23 . . 124.5(3) ?
O24 C24 C25 . . 123.3(3) ?
N23 C24 C25 . . 112.2(3) ?
C24 C25 S21 . . 107.2(2) ?
C24 C25 H25A . . 110.3 ?
S21 C25 H25A . . 110.3 ?
C24 C25 H25B . . 110.3 ?
S21 C25 H25B . . 110.3 ?
H25A C25 H25B . . 108.5 ?
C222 C221 C226 . . 118.6(3) ?
C222 C221 C22 . . 123.1(3) ?
C226 C221 C22 . . 118.3(3) ?
C221 C222 C223 . . 121.0(3) ?
C221 C222 H222 . . 119.5 ?
C223 C222 H222 . . 119.5 ?
C224 C223 C222 . . 117.9(3) ?
C224 C223 H223 . . 121.0 ?
C222 C223 H223 . . 121.0 ?
C225 C224 F224 . . 118.6(3) ?
C225 C224 C223 . . 123.0(3) ?
F224 C224 C223 . . 118.3(3) ?
C224 C225 C226 . . 118.2(3) ?
C224 C225 H225 . . 120.9 ?
C226 C225 H225 . . 120.9 ?
C225 C226 C221 . . 121.2(3) ?
C225 C226 H226 . . 119.4 ?
C221 C226 H226 . . 119.4 ?
N23 C237 C231 . . 113.9(3) ?
N23 C237 H23A . . 108.8 ?
C231 C237 H23A . . 108.8 ?
N23 C237 H23B . . 108.8 ?
C231 C237 H23B . . 108.8 ?
H23A C237 H23B . . 107.7 ?
C232 C231 C236 . . 118.6(3) ?
C232 C231 C237 . . 120.6(3) ?
C236 C231 C237 . . 120.7(3) ?
C231 C232 C233 . . 120.7(3) ?
C231 C232 H232 . . 119.7 ?
C233 C232 H232 . . 119.7 ?
C234 C233 C232 . . 120.1(4) ?
C234 C233 H233 . . 120.0 ?
C232 C233 H233 . . 120.0 ?
C233 C234 C235 . . 120.0(4) ?
C233 C234 H234 . . 120.0 ?
C235 C234 H234 . . 120.0 ?
C234 C235 C236 . . 120.1(4) ?
C234 C235 H235 . . 120.0 ?
C236 C235 H235 . . 120.0 ?
C235 C236 C231 . . 120.6(3) ?
C235 C236 H236 . . 119.7 ?
C231 C236 H236 . . 119.7 ?
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
S11 C15 . 1.806(3) ?
S11 C12 . 1.835(3) ?
C12 N13 . 1.452(4) ?
C12 C121 . 1.506(4) ?
C12 H12 . 1.0000 ?
N13 C14 . 1.350(4) ?
N13 C137 . 1.466(4) ?
C14 O14 . 1.230(4) ?
C14 C15 . 1.498(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C121 C126 . 1.384(4) ?
C121 C122 . 1.388(4) ?
C122 C123 . 1.375(4) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.370(5) ?
C123 H123 . 0.9500 ?
C124 F124 . 1.364(4) ?
C124 C125 . 1.372(5) ?
C125 C126 . 1.382(4) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C137 C131 . 1.507(4) ?
C137 H13A . 0.9900 ?
C137 H13B . 0.9900 ?
C131 C136 . 1.383(4) ?
C131 C132 . 1.392(4) ?
C132 C133 . 1.391(5) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.381(5) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.385(5) ?
C134 H134 . 0.9500 ?
C135 C136 . 1.380(5) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
S21 C25 . 1.803(3) ?
S21 C22 . 1.836(3) ?
C22 N23 . 1.449(4) ?
C22 C221 . 1.521(4) ?
C22 H22 . 1.0000 ?
N23 C24 . 1.355(4) ?
N23 C237 . 1.472(4) ?
C24 O24 . 1.220(4) ?
C24 C25 . 1.511(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C221 C222 . 1.380(4) ?
C221 C226 . 1.385(4) ?
C222 C223 . 1.392(4) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.368(5) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.361(5) ?
C224 F224 . 1.366(4) ?
C225 C226 . 1.384(4) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
C237 C231 . 1.506(4) ?
C237 H23A . 0.9900 ?
C237 H23B . 0.9900 ?
C231 C232 . 1.384(4) ?
C231 C236 . 1.391(4) ?
C232 C233 . 1.390(5) ?
C232 H232 . 0.9500 ?
C233 C234 . 1.370(5) ?
C233 H233 . 0.9500 ?
C234 C235 . 1.382(5) ?
C234 H234 . 0.9500 ?
C235 C236 . 1.383(5) ?
C235 H235 . 0.9500 ?
C236 H236 . 0.9500 ?
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
C126 H126 O24 1_655 0.95 2.56 3.193(4) 125 y
C226 H226 O14 . 0.95 2.49 3.354(4) 151 y
C137 H13B F124 2_656 0.99 2.36 3.175(4) 139 no
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
C15 S11 C12 N13 . . . . -1.8(2) ?
C15 S11 C12 C121 . . . . 122.2(2) ?
C121 C12 N13 C14 . . . . -123.5(3) ?
S11 C12 N13 C14 . . . . 0.2(3) ?
C121 C12 N13 C137 . . . . 62.9(3) ?
S11 C12 N13 C137 . . . . -173.4(2) ?
C12 N13 C14 O14 . . . . -177.6(3) ?
C137 N13 C14 O14 . . . . -4.2(5) ?
C12 N13 C14 C15 . . . . 2.0(4) ?
C137 N13 C14 C15 . . . . 175.5(3) ?
O14 C14 C15 S11 . . . . 176.4(3) ?
N13 C14 C15 S11 . . . . -3.2(3) ?
C12 S11 C15 C14 . . . . 2.9(2) ?
N13 C12 C121 C126 . . . . -133.1(3) ?
S11 C12 C121 C126 . . . . 107.3(3) ?
N13 C12 C121 C122 . . . . 49.3(4) ?
S11 C12 C121 C122 . . . . -70.4(3) ?
C126 C121 C122 C123 . . . . -0.1(5) ?
C12 C121 C122 C123 . . . . 177.6(3) ?
C121 C122 C123 C124 . . . . -0.2(5) ?
C122 C123 C124 F124 . . . . -179.3(3) ?
C122 C123 C124 C125 . . . . 0.0(5) ?
F124 C124 C125 C126 . . . . 179.9(3) ?
C123 C124 C125 C126 . . . . 0.6(5) ?
C124 C125 C126 C121 . . . . -0.9(5) ?
C122 C121 C126 C125 . . . . 0.7(5) ?
C12 C121 C126 C125 . . . . -177.0(3) ?
C14 N13 C137 C131 . . . . -102.7(3) ?
C12 N13 C137 C131 . . . . 70.8(4) ?
N13 C137 C131 C136 . . . . 76.6(4) ?
N13 C137 C131 C132 . . . . -99.8(3) ?
C136 C131 C132 C133 . . . . -0.5(5) ?
C137 C131 C132 C133 . . . . 175.9(3) ?
C131 C132 C133 C134 . . . . 0.1(5) ?
C132 C133 C134 C135 . . . . 0.5(5) ?
C133 C134 C135 C136 . . . . -0.8(5) ?
C134 C135 C136 C131 . . . . 0.5(5) ?
C132 C131 C136 C135 . . . . 0.2(5) ?
C137 C131 C136 C135 . . . . -176.2(3) ?
C25 S21 C22 N23 . . . . 17.6(2) ?
C25 S21 C22 C221 . . . . -107.3(2) ?
C221 C22 N23 C24 . . . . 108.0(3) ?
S21 C22 N23 C24 . . . . -15.1(3) ?
C221 C22 N23 C237 . . . . -74.4(4) ?
S21 C22 N23 C237 . . . . 162.5(2) ?
C22 N23 C24 O24 . . . . -177.1(3) ?
C237 N23 C24 O24 . . . . 5.4(5) ?
C22 N23 C24 C25 . . . . 3.0(4) ?
C237 N23 C24 C25 . . . . -174.6(3) ?
O24 C24 C25 S21 . . . . -168.9(3) ?
N23 C24 C25 S21 . . . . 11.1(3) ?
C22 S21 C25 C24 . . . . -16.5(2) ?
N23 C22 C221 C222 . . . . -5.6(4) ?
S21 C22 C221 C222 . . . . 113.7(3) ?
N23 C22 C221 C226 . . . . 174.9(3) ?
S21 C22 C221 C226 . . . . -65.8(3) ?
C226 C221 C222 C223 . . . . -0.2(5) ?
C22 C221 C222 C223 . . . . -179.6(3) ?
C221 C222 C223 C224 . . . . 0.3(5) ?
C222 C223 C224 C225 . . . . 0.6(5) ?
C222 C223 C224 F224 . . . . 179.4(3) ?
F224 C224 C225 C226 . . . . 179.7(3) ?
C223 C224 C225 C226 . . . . -1.5(5) ?
C224 C225 C226 C221 . . . . 1.6(5) ?
C222 C221 C226 C225 . . . . -0.8(5) ?
C22 C221 C226 C225 . . . . 178.7(3) ?
C24 N23 C237 C231 . . . . 93.0(3) ?
C22 N23 C237 C231 . . . . -84.5(3) ?
N23 C237 C231 C232 . . . . 128.0(3) ?
N23 C237 C231 C236 . . . . -54.4(4) ?
C236 C231 C232 C233 . . . . -0.1(5) ?
C237 C231 C232 C233 . . . . 177.5(3) ?
C231 C232 C233 C234 . . . . 0.0(5) ?
C232 C233 C234 C235 . . . . 0.0(5) ?
C233 C234 C235 C236 . . . . 0.2(5) ?
C234 C235 C236 C231 . . . . -0.3(5) ?
C232 C231 C236 C235 . . . . 0.3(5) ?
C237 C231 C236 C235 . . . . -177.3(3) ?
