#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150562
loop_
_publ_author_name
'Huang, Jianhui'
'Moore, Stephen P.'
'O'Brien, Peter'
'Whitwood, Adrian C.'
'Gilday, John'
_publ_section_title
;
 Lithiation-electrophilic trapping of N-sulfonyl-activated ethylene
 aziridines
;
_journal_issue                   2
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              335
_journal_page_last               345
_journal_paper_doi               10.1039/b815957b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C25 H35 N O3 S'
_chemical_formula_sum            'C25 H35 N O3 S'
_chemical_formula_weight         429.60
_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                 104.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2117(11)
_cell_length_b                   13.3903(14)
_cell_length_c                   17.8587(19)
_cell_measurement_reflns_used    6679
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.36
_cell_volume                     2362.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18118
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+1.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3546
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815957b.txt
_cod_data_source_block           pob0609m
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7150562
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.25384(19) 0.46799(14) 0.15381(11) 0.0287(4) Uani 1 1 d . . .
H1 H 1.3485 0.4564 0.1853 0.034 Uiso 1 1 calc R . .
C2 C 1.17382(19) 0.37557(14) 0.13199(11) 0.0269(4) Uani 1 1 d . . .
H2 H 1.1037 0.3789 0.0816 0.032 Uiso 1 1 calc R . .
C3 C 1.2292(2) 0.27190(15) 0.15559(13) 0.0354(5) Uani 1 1 d . . .
H3 H 1.2695 0.2458 0.1139 0.043 Uiso 1 1 calc R . .
C4 C 1.11859(19) 0.20002(13) 0.16398(12) 0.0286(4) Uani 1 1 d . . .
C5 C 1.0714(2) 0.19878(14) 0.23009(11) 0.0312(5) Uani 1 1 d . . .
H5 H 1.1091 0.2430 0.2715 0.037 Uiso 1 1 calc R . .
C6 C 0.9695(2) 0.13348(15) 0.23633(13) 0.0362(5) Uani 1 1 d . . .
H6 H 0.9377 0.1336 0.2819 0.043 Uiso 1 1 calc R . .
C7 C 0.9139(2) 0.06856(15) 0.17727(13) 0.0382(5) Uani 1 1 d . . .
H7 H 0.8448 0.0233 0.1820 0.046 Uiso 1 1 calc R . .
C8 C 0.9598(3) 0.07007(16) 0.11141(13) 0.0448(6) Uani 1 1 d . . .
H8 H 0.9215 0.0259 0.0701 0.054 Uiso 1 1 calc R . .
C9 C 1.0606(2) 0.13490(15) 0.10454(12) 0.0394(5) Uani 1 1 d . . .
H9 H 1.0909 0.1350 0.0584 0.047 Uiso 1 1 calc R . .
C10 C 1.2391(2) 0.55467(15) 0.09876(12) 0.0318(5) Uani 1 1 d . . .
H10A H 1.3126 0.5531 0.0726 0.048 Uiso 1 1 calc R . .
H10B H 1.2431 0.6173 0.1276 0.048 Uiso 1 1 calc R . .
H10C H 1.1519 0.5500 0.0602 0.048 Uiso 1 1 calc R . .
C11 C 0.91589(17) 0.43412(12) 0.23424(10) 0.0199(4) Uani 1 1 d . . .
C12 C 0.97860(19) 0.42397(13) 0.31422(10) 0.0253(4) Uani 1 1 d . . .
C13 C 0.9164(2) 0.36232(14) 0.35769(11) 0.0277(4) Uani 1 1 d . . .
H13 H 0.9571 0.3552 0.4115 0.033 Uiso 1 1 calc R . .
C14 C 0.79765(19) 0.31087(13) 0.32574(10) 0.0237(4) Uani 1 1 d . . .
C15 C 0.73711(18) 0.32552(13) 0.24801(10) 0.0226(4) Uani 1 1 d . . .
H15 H 0.6542 0.2921 0.2260 0.027 Uiso 1 1 calc R . .
C16 C 0.79131(17) 0.38672(12) 0.20027(10) 0.0200(4) Uani 1 1 d . . .
C17 C 1.1092(2) 0.47647(15) 0.35826(11) 0.0354(5) Uani 1 1 d . . .
H17 H 1.1500 0.5092 0.3192 0.042 Uiso 1 1 calc R . .
C18 C 1.0724(3) 0.5587(2) 0.40868(15) 0.0694(10) Uani 1 1 d . . .
H18A H 1.0140 0.6080 0.3757 0.104 Uiso 1 1 calc R . .
H18B H 1.1552 0.5915 0.4382 0.104 Uiso 1 1 calc R . .
H18C H 1.0245 0.5294 0.4445 0.104 Uiso 1 1 calc R . .
C19 C 1.2132(3) 0.4028(2) 0.40446(19) 0.0860(12) Uani 1 1 d . . .
H19A H 1.2979 0.4381 0.4275 0.129 Uiso 1 1 calc R . .
H19B H 1.2302 0.3502 0.3699 0.129 Uiso 1 1 calc R . .
H19C H 1.1782 0.3728 0.4456 0.129 Uiso 1 1 calc R . .
C20 C 0.73152(19) 0.24051(14) 0.37214(11) 0.0265(4) Uani 1 1 d . . .
H20 H 0.6895 0.1850 0.3367 0.032 Uiso 1 1 calc R . .
C21 C 0.8300(2) 0.19303(15) 0.44122(11) 0.0334(5) Uani 1 1 d . . .
H21A H 0.9042 0.1615 0.4242 0.050 Uiso 1 1 calc R . .
H21B H 0.7827 0.1425 0.4642 0.050 Uiso 1 1 calc R . .
H21C H 0.8668 0.2445 0.4798 0.050 Uiso 1 1 calc R . .
C22 C 0.6172(2) 0.29350(16) 0.39729(12) 0.0366(5) Uani 1 1 d . . .
H22A H 0.6547 0.3483 0.4326 0.055 Uiso 1 1 calc R . .
H22B H 0.5714 0.2459 0.4238 0.055 Uiso 1 1 calc R . .
H22C H 0.5521 0.3203 0.3517 0.055 Uiso 1 1 calc R . .
C23 C 0.71044(17) 0.39324(13) 0.11578(10) 0.0230(4) Uani 1 1 d . . .
H23 H 0.7479 0.4499 0.0912 0.028 Uiso 1 1 calc R . .
C24 C 0.56106(19) 0.41514(16) 0.10922(12) 0.0337(5) Uani 1 1 d . . .
H24A H 0.5150 0.4291 0.0551 0.051 Uiso 1 1 calc R . .
H24B H 0.5533 0.4733 0.1411 0.051 Uiso 1 1 calc R . .
H24C H 0.5191 0.3571 0.1272 0.051 Uiso 1 1 calc R . .
C25 C 0.7276(2) 0.29821(16) 0.07257(11) 0.0356(5) Uani 1 1 d . . .
H25A H 0.8236 0.2883 0.0750 0.053 Uiso 1 1 calc R . .
H25B H 0.6763 0.3040 0.0184 0.053 Uiso 1 1 calc R . .
H25C H 0.6938 0.2411 0.0965 0.053 Uiso 1 1 calc R . .
N1 N 1.14690(15) 0.43941(11) 0.19401(9) 0.0237(3) Uani 1 1 d . . .
O1 O 0.93588(12) 0.50777(9) 0.09808(7) 0.0259(3) Uani 1 1 d . . .
O2 O 1.04195(13) 0.60020(9) 0.21525(8) 0.0282(3) Uani 1 1 d . . .
O3 O 1.33425(16) 0.28153(12) 0.22360(12) 0.0542(5) Uani 1 1 d . . .
H3A H 1.362(3) 0.227(2) 0.2342(17) 0.072(10) Uiso 1 1 d . . .
S1 S 1.00521(4) 0.50518(3) 0.17825(2) 0.01913(13) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 59.49(12) . . ?
C2 C1 C10 121.05(17) . . ?
N1 C1 C10 123.03(16) . . ?
C2 C1 H1 114.2 . . ?
N1 C1 H1 114.2 . . ?
C10 C1 H1 114.2 . . ?
N1 C2 C1 60.94(12) . . ?
N1 C2 C3 116.58(16) . . ?
C1 C2 C3 123.32(17) . . ?
N1 C2 H2 115.0 . . ?
C1 C2 H2 115.0 . . ?
C3 C2 H2 115.0 . . ?
O3 C3 C2 107.75(17) . . ?
O3 C3 C4 113.32(18) . . ?
C2 C3 C4 111.85(16) . . ?
O3 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C5 C4 C9 118.19(18) . . ?
C5 C4 C3 121.31(18) . . ?
C9 C4 C3 120.49(19) . . ?
C4 C5 C6 120.47(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.71(19) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.9(2) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.19(16) . . ?
C16 C11 S1 121.99(13) . . ?
C12 C11 S1 116.77(13) . . ?
C13 C12 C11 117.76(16) . . ?
C13 C12 C17 116.43(16) . . ?
C11 C12 C17 125.79(16) . . ?
C14 C13 C12 122.71(17) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 117.72(16) . . ?
C15 C14 C20 119.16(16) . . ?
C13 C14 C20 123.13(16) . . ?
C14 C15 C16 123.45(16) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 117.05(16) . . ?
C15 C16 C23 116.00(15) . . ?
C11 C16 C23 126.93(15) . . ?
C18 C17 C19 112.8(2) . . ?
C18 C17 C12 108.70(19) . . ?
C19 C17 C12 112.04(17) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C12 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 114.04(16) . . ?
C21 C20 C22 110.72(16) . . ?
C14 C20 C22 110.49(15) . . ?
C21 C20 H20 107.1 . . ?
C14 C20 H20 107.1 . . ?
C22 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.23(16) . . ?
C25 C23 C16 110.51(15) . . ?
C24 C23 C16 111.49(15) . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C16 C23 H23 107.8 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N1 C1 59.57(12) . . ?
C2 N1 S1 120.00(12) . . ?
C1 N1 S1 119.57(12) . . ?
C3 O3 H3A 106(2) . . ?
O1 S1 O2 116.39(8) . . ?
O1 S1 N1 111.94(8) . . ?
O2 S1 N1 106.08(8) . . ?
O1 S1 C11 112.32(8) . . ?
O2 S1 C11 108.92(8) . . ?
N1 S1 C11 99.75(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.480(3) . ?
C1 N1 1.500(2) . ?
C1 C10 1.504(3) . ?
C1 H1 1.0000 . ?
C2 N1 1.479(2) . ?
C2 C3 1.518(3) . ?
C2 H2 1.0000 . ?
C3 O3 1.408(3) . ?
C3 C4 1.520(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.384(3) . ?
C4 C9 1.386(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.414(2) . ?
C11 C12 1.416(2) . ?
C11 S1 1.7883(17) . ?
C12 C13 1.391(3) . ?
C12 C17 1.536(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 C20 1.521(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C23 1.529(2) . ?
C17 C18 1.528(3) . ?
C17 C19 1.530(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(3) . ?
C20 C22 1.527(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.521(3) . ?
C23 C24 1.528(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1 S1 1.6560(15) . ?
O1 S1 1.4282(13) . ?
O2 S1 1.4391(13) . ?
O3 H3A 0.79(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.79(3) 2.06(3) 2.826(2) 167(3) 2_745
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 N1 -112.56(19) . . . . ?
N1 C1 C2 C3 -104.3(2) . . . . ?
C10 C1 C2 C3 143.12(19) . . . . ?
N1 C2 C3 O3 -46.1(2) . . . . ?
C1 C2 C3 O3 25.1(3) . . . . ?
N1 C2 C3 C4 79.0(2) . . . . ?
C1 C2 C3 C4 150.31(18) . . . . ?
O3 C3 C4 C5 41.6(2) . . . . ?
C2 C3 C4 C5 -80.5(2) . . . . ?
O3 C3 C4 C9 -139.6(2) . . . . ?
C2 C3 C4 C9 98.4(2) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 179.31(18) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C3 C4 C9 C8 -179.6(2) . . . . ?
C16 C11 C12 C13 2.7(3) . . . . ?
S1 C11 C12 C13 -174.84(14) . . . . ?
C16 C11 C12 C17 -176.33(18) . . . . ?
S1 C11 C12 C17 6.1(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C17 C12 C13 C14 179.52(18) . . . . ?
C12 C13 C14 C15 -2.6(3) . . . . ?
C12 C13 C14 C20 177.81(17) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C20 C14 C15 C16 -178.56(16) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C14 C15 C16 C23 179.65(16) . . . . ?
C12 C11 C16 C15 -3.4(2) . . . . ?
S1 C11 C16 C15 174.02(13) . . . . ?
C12 C11 C16 C23 178.22(16) . . . . ?
S1 C11 C16 C23 -4.4(2) . . . . ?
C13 C12 C17 C18 -72.3(2) . . . . ?
C11 C12 C17 C18 106.8(2) . . . . ?
C13 C12 C17 C19 53.1(3) . . . . ?
C11 C12 C17 C19 -127.9(2) . . . . ?
C15 C14 C20 C21 153.12(17) . . . . ?
C13 C14 C20 C21 -27.3(3) . . . . ?
C15 C14 C20 C22 -81.4(2) . . . . ?
C13 C14 C20 C22 98.1(2) . . . . ?
C15 C16 C23 C25 -74.8(2) . . . . ?
C11 C16 C23 C25 103.6(2) . . . . ?
C15 C16 C23 C24 49.4(2) . . . . ?
C11 C16 C23 C24 -132.13(18) . . . . ?
C3 C2 N1 C1 115.13(19) . . . . ?
C1 C2 N1 S1 108.76(14) . . . . ?
C3 C2 N1 S1 -136.10(14) . . . . ?
C10 C1 N1 C2 109.3(2) . . . . ?
C2 C1 N1 S1 -109.48(15) . . . . ?
C10 C1 N1 S1 -0.1(2) . . . . ?
C2 N1 S1 O1 -12.36(15) . . . . ?
C1 N1 S1 O1 57.47(15) . . . . ?
C2 N1 S1 O2 -140.30(13) . . . . ?
C1 N1 S1 O2 -70.47(15) . . . . ?
C2 N1 S1 C11 106.63(13) . . . . ?
C1 N1 S1 C11 176.45(13) . . . . ?
C16 C11 S1 O1 0.34(17) . . . . ?
C12 C11 S1 O1 177.84(13) . . . . ?
C16 C11 S1 O2 130.78(14) . . . . ?
C12 C11 S1 O2 -51.73(15) . . . . ?
C16 C11 S1 N1 -118.37(14) . . . . ?
C12 C11 S1 N1 59.13(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25942443
2 PubChem 25198169
