#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151095.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_7151095
loop_
_publ_author_name
'Murphy, Maureen'
'Lynch, Denis'
'Schaeffer, Marcel'
'Kissane, Marie'
'Chopra, Jay'
'O'brien, Elisabeth'
'Ford, Alan'
'Ferguson, George'
'Maguire, Anita R.'
_publ_section_title
;
 Investigation of the synthetic and mechanistic aspects of the highly
 stereoselective transformation of alpha-thioamides to
 alpha-thio-beta-chloroacrylamides.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1228
_journal_page_last               1241
_journal_paper_doi               10.1039/b618540a
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C17 H19 N O S'
_chemical_formula_sum            'C17 H19 N O S'
_chemical_formula_weight         285.40
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 103.939(23)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.949(3)
_cell_length_b                   13.3462(13)
_cell_length_c                   18.932(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      9.70
_cell_volume                     3175.5(11)
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976), PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius CAD-4 '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3597
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.19
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0399
_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)+(0.0349P)²+0.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                1969
_reflns_number_total             3597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618540a.txt
_cod_data_source_block           35-R*R*
_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      'C c'
_cod_database_code               7151095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
S1A S 0.50003(9) 0.51476(8) 0.50000(7) 0.0701(4) Uani 1 1 d . . .
O1A O 0.7419(3) 0.5034(2) 0.58237(14) 0.0729(9) Uani 1 1 d . . .
N1A N 0.7672(2) 0.4366(2) 0.47880(15) 0.0478(8) Uani 1 1 d . . .
HN1A H 0.7457 0.4379 0.4270 0.057 Uiso 1 1 d R . .
C1A C 0.6201(3) 0.5490(3) 0.4708(2) 0.0501(10) Uani 1 1 d . . .
H1A H 0.6109 0.5326 0.4192 0.060 Uiso 1 1 calc R . .
C2A C 0.7155(3) 0.4940(3) 0.5156(2) 0.0451(10) Uani 1 1 d . . .
C3A C 0.8539(3) 0.3693(3) 0.5137(2) 0.0580(12) Uani 1 1 d . . .
H3A H 0.8641 0.3758 0.5665 0.070 Uiso 1 1 calc R . .
C4A C 0.6323(4) 0.6622(3) 0.4816(3) 0.0716(13) Uani 1 1 d . . .
H4AA H 0.6926 0.6848 0.4647 0.107 Uiso 1 1 calc R . .
H4AB H 0.6428 0.6778 0.5323 0.107 Uiso 1 1 calc R . .
H4AC H 0.5693 0.6951 0.4544 0.107 Uiso 1 1 calc R . .
C5A C 0.8218(4) 0.2615(3) 0.4931(3) 0.0932(17) Uani 1 1 d . . .
H5AA H 0.8775 0.2172 0.5174 0.140 Uiso 1 1 calc R . .
H5AB H 0.8103 0.2534 0.4415 0.140 Uiso 1 1 calc R . .
H5AC H 0.7575 0.2460 0.5076 0.140 Uiso 1 1 calc R . .
C11A C 0.4905(3) 0.3827(3) 0.4883(2) 0.0570(10) Uani 1 1 d . . .
C12A C 0.5253(4) 0.3321(3) 0.4351(2) 0.0668(12) Uani 1 1 d . . .
H12A H 0.5559 0.3670 0.4028 0.080 Uiso 1 1 calc R . .
C13A C 0.5146(4) 0.2295(4) 0.4299(3) 0.0840(15) Uani 1 1 d . . .
H13A H 0.5412 0.1949 0.3954 0.101 Uiso 1 1 calc R . .
C14A C 0.4656(5) 0.1784(4) 0.4747(4) 0.0920(18) Uani 1 1 d . . .
H14A H 0.4571 0.1093 0.4700 0.110 Uiso 1 1 calc R . .
C15A C 0.4293(5) 0.2281(5) 0.5260(3) 0.0937(19) Uani 1 1 d . . .
H15A H 0.3958 0.1925 0.5564 0.112 Uiso 1 1 calc R . .
C16A C 0.4410(4) 0.3310(4) 0.5343(2) 0.0751(14) Uani 1 1 d . . .
H16A H 0.4161 0.3645 0.5700 0.090 Uiso 1 1 calc R . .
C21A C 0.9577(3) 0.3962(3) 0.4953(2) 0.0555(11) Uani 1 1 d . . .
C22A C 0.9662(4) 0.4009(3) 0.4247(2) 0.0660(12) Uani 1 1 d . . .
H22A H 0.9065 0.3891 0.3870 0.079 Uiso 1 1 calc R . .
C23A C 1.0628(5) 0.4230(4) 0.4085(3) 0.0891(16) Uani 1 1 d . . .
H23A H 1.0673 0.4262 0.3602 0.107 Uiso 1 1 calc R . .
C24A C 1.1516(5) 0.4401(4) 0.4636(4) 0.0990(17) Uani 1 1 d . . .
H24A H 1.2163 0.4554 0.4530 0.119 Uiso 1 1 calc R . .
C25A C 1.1442(4) 0.4345(4) 0.5335(3) 0.0976(18) Uani 1 1 d . . .
H25A H 1.2045 0.4455 0.5709 0.117 Uiso 1 1 calc R . .
C26A C 1.0484(4) 0.4128(4) 0.5503(2) 0.0760(14) Uani 1 1 d . . .
H26A H 1.0448 0.4093 0.5987 0.091 Uiso 1 1 calc R . .
S1B S 0.61169(11) 0.74732(10) 0.73475(8) 0.0756(4) Uani 1 1 d . . .
O1B O 0.6674(2) 0.5494(2) 0.82238(14) 0.0661(8) Uani 1 1 d . . .
N1B N 0.7095(3) 0.4792(3) 0.72537(16) 0.0581(10) Uani 1 1 d . . .
HN1B H 0.6942 0.4780 0.6741 0.070 Uiso 1 1 d R . .
C1B C 0.5905(3) 0.6192(3) 0.7047(2) 0.0558(11) Uani 1 1 d . . .
H1B H 0.6045 0.6128 0.6563 0.067 Uiso 1 1 calc R . .
C2B C 0.6605(3) 0.5459(3) 0.7563(2) 0.0483(10) Uani 1 1 d . . .
C3B C 0.7843(4) 0.4052(3) 0.7655(2) 0.0598(12) Uani 1 1 d . . .
H3B H 0.7899 0.4151 0.8175 0.072 Uiso 1 1 calc R . .
C4B C 0.4732(3) 0.5965(4) 0.6997(3) 0.0791(14) Uani 1 1 d . . .
H4BA H 0.4571 0.5297 0.6814 0.119 Uiso 1 1 calc R . .
H4BB H 0.4296 0.6435 0.6673 0.119 Uiso 1 1 calc R . .
H4BC H 0.4594 0.6019 0.7471 0.119 Uiso 1 1 calc R . .
C5B C 0.8937(4) 0.4249(4) 0.7510(3) 0.0755(14) Uani 1 1 d . . .
H5BA H 0.9450 0.3802 0.7800 0.113 Uiso 1 1 calc R . .
H5BB H 0.9144 0.4929 0.7635 0.113 Uiso 1 1 calc R . .
H5BC H 0.8906 0.4138 0.7004 0.113 Uiso 1 1 calc R . .
C11B C 0.7494(4) 0.7684(3) 0.7473(2) 0.0592(12) Uani 1 1 d . . .
C12B C 0.8142(4) 0.7175(4) 0.7116(3) 0.0797(15) Uani 1 1 d . . .
H12B H 0.7865 0.6666 0.6789 0.096 Uiso 1 1 calc R . .
C13B C 0.9206(5) 0.7424(5) 0.7246(3) 0.0897(16) Uani 1 1 d . . .
H13B H 0.9649 0.7078 0.7010 0.108 Uiso 1 1 calc R . .
C14B C 0.9607(5) 0.8176(6) 0.7718(4) 0.0999(19) Uani 1 1 d . . .
H14B H 1.0325 0.8337 0.7806 0.120 Uiso 1 1 calc R . .
C15B C 0.8975(6) 0.8690(5) 0.8060(3) 0.1019(19) Uani 1 1 d . . .
H15B H 0.9254 0.9215 0.8371 0.122 Uiso 1 1 calc R . .
C16B C 0.7927(5) 0.8441(4) 0.7951(3) 0.0798(14) Uani 1 1 d . . .
H16B H 0.7499 0.8783 0.8201 0.096 Uiso 1 1 calc R . .
C21B C 0.7482(3) 0.2987(4) 0.7463(2) 0.0585(12) Uani 1 1 d . . .
C22B C 0.7044(4) 0.2681(4) 0.6761(2) 0.0732(13) Uani 1 1 d . . .
H22B H 0.6927 0.3151 0.6388 0.088 Uiso 1 1 calc R . .
C23B C 0.6774(4) 0.1697(4) 0.6599(3) 0.0843(15) Uani 1 1 d . . .
H23B H 0.6476 0.1513 0.6120 0.101 Uiso 1 1 calc R . .
C24B C 0.6940(4) 0.0980(4) 0.7139(3) 0.0850(15) Uani 1 1 d . . .
H24B H 0.6758 0.0314 0.7029 0.102 Uiso 1 1 calc R . .
C25B C 0.7374(4) 0.1269(4) 0.7827(3) 0.0833(15) Uani 1 1 d . . .
H25B H 0.7492 0.0791 0.8195 0.100 Uiso 1 1 calc R . .
C26B C 0.7648(4) 0.2254(4) 0.8006(3) 0.0703(13) Uani 1 1 d . . .
H26B H 0.7944 0.2429 0.8488 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
S ? 0.110 0.124 'International Tables Vol. IV Table 2.2B'
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
C11A S1A C1A 104.4(2) . . ?
C2A N1A C3A 123.3(3) . . ?
C2A N1A HN1A 118.2 . . ?
C3A N1A HN1A 118.5 . . ?
C2A C1A C4A 111.2(4) . . ?
C2A C1A S1A 110.4(2) . . ?
C4A C1A S1A 106.0(3) . . ?
C2A C1A H1A 109.7 . . ?
C4A C1A H1A 109.7 . . ?
S1A C1A H1A 109.7 . . ?
O1A C2A N1A 123.3(4) . . ?
O1A C2A C1A 120.9(3) . . ?
N1A C2A C1A 115.9(3) . . ?
N1A C3A C21A 112.2(3) . . ?
N1A C3A C5A 109.4(4) . . ?
C21A C3A C5A 111.6(3) . . ?
N1A C3A H3A 107.8 . . ?
C21A C3A H3A 107.8 . . ?
C5A C3A H3A 107.8 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C12A C11A C16A 119.9(4) . . ?
C12A C11A S1A 123.6(3) . . ?
C16A C11A S1A 116.5(4) . . ?
C11A C12A C13A 119.7(4) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C14A C13A C12A 120.5(5) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A C13A 119.9(5) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 121.3(5) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C11A C16A C15A 118.6(5) . . ?
C11A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C22A C21A C26A 118.3(4) . . ?
C22A C21A C3A 121.4(4) . . ?
C26A C21A C3A 120.2(4) . . ?
C21A C22A C23A 120.9(5) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 120.0(5) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 119.5(5) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 121.0(5) . . ?
C24A C25A H25A 119.5 . . ?
C26A C25A H25A 119.5 . . ?
C25A C26A C21A 120.3(5) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C11B S1B C1B 105.4(2) . . ?
C2B N1B C3B 124.0(3) . . ?
C2B N1B HN1B 117.9 . . ?
C3B N1B HN1B 118.1 . . ?
C2B C1B C4B 110.0(3) . . ?
C2B C1B S1B 112.7(3) . . ?
C4B C1B S1B 106.3(3) . . ?
C2B C1B H1B 109.3 . . ?
C4B C1B H1B 109.3 . . ?
S1B C1B H1B 109.3 . . ?
O1B C2B N1B 123.6(4) . . ?
O1B C2B C1B 121.1(3) . . ?
N1B C2B C1B 115.3(3) . . ?
N1B C3B C21B 112.5(4) . . ?
N1B C3B C5B 108.5(4) . . ?
C21B C3B C5B 111.4(3) . . ?
N1B C3B H3B 108.1 . . ?
C21B C3B H3B 108.1 . . ?
C5B C3B H3B 108.1 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C12B C11B C16B 118.9(5) . . ?
C12B C11B S1B 124.8(4) . . ?
C16B C11B S1B 116.3(4) . . ?
C11B C12B C13B 119.6(5) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C14B C13B C12B 120.1(6) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 120.8(6) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C14B C15B C16B 120.0(6) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 120.6(5) . . ?
C15B C16B H16B 119.7 . . ?
C11B C16B H16B 119.7 . . ?
C22B C21B C26B 117.3(5) . . ?
C22B C21B C3B 122.8(4) . . ?
C26B C21B C3B 119.8(4) . . ?
C23B C22B C21B 121.5(5) . . ?
C23B C22B H22B 119.3 . . ?
C21B C22B H22B 119.3 . . ?
C22B C23B C24B 120.8(5) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B H23B 119.6 . . ?
C25B C24B C23B 118.2(5) . . ?
C25B C24B H24B 120.9 . . ?
C23B C24B H24B 120.9 . . ?
C24B C25B C26B 122.2(5) . . ?
C24B C25B H25B 118.9 . . ?
C26B C25B H25B 118.9 . . ?
C25B C26B C21B 120.0(5) . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
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
S1A C11A 1.777(4) . ?
S1A C1A 1.828(4) . ?
O1A C2A 1.234(4) . ?
N1A C2A 1.321(4) . ?
N1A C3A 1.465(5) . ?
N1A HN1A 0.9534 . ?
C1A C2A 1.510(6) . ?
C1A C4A 1.527(5) . ?
C1A H1A 0.9800 . ?
C3A C21A 1.511(6) . ?
C3A C5A 1.522(6) . ?
C3A H3A 0.9800 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C11A C12A 1.376(6) . ?
C11A C16A 1.384(6) . ?
C12A C13A 1.377(6) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.359(8) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.352(7) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.386(7) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C21A C22A 1.368(6) . ?
C21A C26A 1.387(6) . ?
C22A C23A 1.390(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.373(8) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.351(8) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.384(7) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
S1B C11B 1.763(5) . ?
S1B C1B 1.802(4) . ?
O1B C2B 1.232(4) . ?
N1B C2B 1.311(5) . ?
N1B C3B 1.462(5) . ?
N1B HN1B 0.9434 . ?
C1B C2B 1.519(6) . ?
C1B C4B 1.528(6) . ?
C1B H1B 0.9800 . ?
C3B C21B 1.514(6) . ?
C3B C5B 1.529(6) . ?
C3B H3B 0.9800 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C11B C12B 1.378(6) . ?
C11B C16B 1.382(7) . ?
C12B C13B 1.380(7) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.361(8) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.346(8) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.365(7) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C21B C22B 1.375(6) . ?
C21B C26B 1.397(6) . ?
C22B C23B 1.374(6) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.378(7) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.346(7) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.382(7) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
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
N1A HN1A O1B 0.95 2.00 2.938(4) 166.4 2_564
N1B HN1B O1A 0.94 2.01 2.856(4) 148.8 .
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
C11A S1A C1A C2A -58.3(3) . . . . ?
C11A S1A C1A C4A -178.9(3) . . . . ?
C3A N1A C2A O1A 7.1(6) . . . . ?
C3A N1A C2A C1A -172.9(3) . . . . ?
C4A C1A C2A O1A 58.6(5) . . . . ?
S1A C1A C2A O1A -58.8(4) . . . . ?
C4A C1A C2A N1A -121.3(4) . . . . ?
S1A C1A C2A N1A 121.3(3) . . . . ?
C2A N1A C3A C21A -118.4(4) . . . . ?
C2A N1A C3A C5A 117.1(4) . . . . ?
C1A S1A C11A C12A -31.5(4) . . . . ?
C1A S1A C11A C16A 151.3(3) . . . . ?
C16A C11A C12A C13A -2.7(7) . . . . ?
S1A C11A C12A C13A -179.9(4) . . . . ?
C11A C12A C13A C14A 3.0(7) . . . . ?
C12A C13A C14A C15A -1.7(8) . . . . ?
C13A C14A C15A C16A 0.0(8) . . . . ?
C12A C11A C16A C15A 1.0(7) . . . . ?
S1A C11A C16A C15A 178.4(4) . . . . ?
C14A C15A C16A C11A 0.3(8) . . . . ?
N1A C3A C21A C22A -56.8(5) . . . . ?
C5A C3A C21A C22A 66.4(5) . . . . ?
N1A C3A C21A C26A 125.9(4) . . . . ?
C5A C3A C21A C26A -110.9(5) . . . . ?
C26A C21A C22A C23A -0.9(6) . . . . ?
C3A C21A C22A C23A -178.2(4) . . . . ?
C21A C22A C23A C24A 0.3(8) . . . . ?
C22A C23A C24A C25A 0.5(9) . . . . ?
C23A C24A C25A C26A -0.6(9) . . . . ?
C24A C25A C26A C21A 0.1(8) . . . . ?
C22A C21A C26A C25A 0.7(7) . . . . ?
C3A C21A C26A C25A 178.1(4) . . . . ?
C11B S1B C1B C2B 54.7(3) . . . . ?
C11B S1B C1B C4B 175.3(3) . . . . ?
C3B N1B C2B O1B -4.5(7) . . . . ?
C3B N1B C2B C1B 177.0(4) . . . . ?
C4B C1B C2B O1B -69.8(5) . . . . ?
S1B C1B C2B O1B 48.6(5) . . . . ?
C4B C1B C2B N1B 108.7(4) . . . . ?
S1B C1B C2B N1B -132.8(3) . . . . ?
C2B N1B C3B C21B 119.4(4) . . . . ?
C2B N1B C3B C5B -116.9(4) . . . . ?
C1B S1B C11B C12B 26.1(4) . . . . ?
C1B S1B C11B C16B -156.0(3) . . . . ?
C16B C11B C12B C13B 0.5(7) . . . . ?
S1B C11B C12B C13B 178.3(4) . . . . ?
C11B C12B C13B C14B -0.7(8) . . . . ?
C12B C13B C14B C15B -0.5(9) . . . . ?
C13B C14B C15B C16B 1.9(9) . . . . ?
C14B C15B C16B C11B -2.1(8) . . . . ?
C12B C11B C16B C15B 0.9(7) . . . . ?
S1B C11B C16B C15B -177.1(4) . . . . ?
N1B C3B C21B C22B 42.1(6) . . . . ?
C5B C3B C21B C22B -80.0(5) . . . . ?
N1B C3B C21B C26B -141.9(4) . . . . ?
C5B C3B C21B C26B 96.0(5) . . . . ?
C26B C21B C22B C23B 0.4(7) . . . . ?
C3B C21B C22B C23B 176.5(4) . . . . ?
C21B C22B C23B C24B -0.3(8) . . . . ?
C22B C23B C24B C25B 0.0(8) . . . . ?
C23B C24B C25B C26B 0.3(8) . . . . ?
C24B C25B C26B C21B -0.2(7) . . . . ?
C22B C21B C26B C25B -0.1(6) . . . . ?
C3B C21B C26B C25B -176.4(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190371
