#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/12/2201265.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_2201265
loop_
_publ_author_name
'Clegg, William'
'Elsegood, Mark R. J.'
_publ_section_title
;
 (4RS,5RS)-4-Benzyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o763
_journal_page_last               o764
_journal_paper_doi               10.1107/S1600536802010735
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H17 N O3 S'
_chemical_formula_moiety         'C18 H17 N O3 S'
_chemical_formula_sum            'C18 H17 N O3 S'
_chemical_formula_weight         327.39
_chemical_name_systematic
;
(4RS,5RS)-4-Benzyl-5-(4-tolylthiocarbonyl)oxazolidin-2-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                 106.205(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.696(3)
_cell_length_b                   6.2094(8)
_cell_length_c                   24.555(3)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      1.7
_cell_volume                     3323.0(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16452
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0292P)²+4.1967P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3940
_reflns_number_total             6588
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201265
_cod_database_fobs_code          2201265
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_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
_atom_site_type_symbol
O1 0.06024(12) 1.1506(4) 0.04677(10) 0.0480(7) Uani d . 1 . . O
C1 0.03424(18) 1.0806(6) 0.08004(15) 0.0383(9) Uani d . 1 . . C
O2 0.04911(12) 1.1574(4) 0.13487(10) 0.0423(7) Uani d . 1 . . O
C2 0.01549(18) 1.0380(6) 0.16668(15) 0.0417(10) Uani d . 1 . . C
H2A -0.0049 1.1409 0.1870 0.050 Uiso calc R 1 . . H
C3 -0.03426(19) 0.9134(7) 0.12144(15) 0.0437(10) Uani d . 1 . . C
H3 -0.0740 0.9937 0.1130 0.052 Uiso calc R 1 . . H
N1 -0.00896(15) 0.9309(5) 0.07346(13) 0.0382(8) Uani d . 1 . . N
H1 -0.0258(18) 0.893(7) 0.0420(15) 0.046 Uiso d . 1 . . H
C4 -0.0443(2) 0.6825(7) 0.13687(17) 0.0571(12) Uani d . 1 . . C
H4A -0.0580 0.6817 0.1717 0.069 Uiso calc R 1 . . H
H4B -0.0048 0.6040 0.1451 0.069 Uiso calc R 1 . . H
C5 -0.0914(2) 0.5657(7) 0.09007(17) 0.0509(12) Uani d . 1 . . C
C6 -0.1529(2) 0.5690(9) 0.08728(18) 0.0661(14) Uani d . 1 . . C
H6 -0.1663 0.6486 0.1146 0.079 Uiso calc R 1 . . H
C7 -0.1952(2) 0.4583(9) 0.0453(2) 0.0732(15) Uani d . 1 . . C
H7 -0.2375 0.4617 0.0440 0.088 Uiso calc R 1 . . H
C8 -0.1761(2) 0.3433(8) 0.0057(2) 0.0637(14) Uani d . 1 . . C
H8 -0.2051 0.2636 -0.0225 0.076 Uiso calc R 1 . . H
C9 -0.1156(2) 0.3428(7) 0.00648(19) 0.0613(13) Uani d . 1 . . C
H9 -0.1027 0.2668 -0.0218 0.074 Uiso calc R 1 . . H
C10 -0.0732(2) 0.4537(7) 0.04873(19) 0.0570(12) Uani d . 1 . . C
H10 -0.0311 0.4530 0.0494 0.068 Uiso calc R 1 . . H
C11 0.05887(18) 0.8926(6) 0.20995(16) 0.0436(10) Uani d . 1 . . C
O3 0.04889(14) 0.8368(5) 0.25343(11) 0.0571(8) Uani d . 1 . . O
S1 0.12376(5) 0.81572(19) 0.18834(4) 0.0475(3) Uani d . 1 . . S
C12 0.16347(18) 0.6361(7) 0.24307(16) 0.0426(10) Uani d . 1 . . C
C13 0.17624(18) 0.4320(7) 0.22782(17) 0.0466(11) Uani d . 1 . . C
H13 0.1574 0.3804 0.1906 0.056 Uiso calc R 1 . . H
C14 0.21643(18) 0.3021(7) 0.26665(16) 0.0459(10) Uani d . 1 . . C
H14 0.2251 0.1617 0.2555 0.055 Uiso calc R 1 . . H
C15 0.24450(18) 0.3712(7) 0.32146(16) 0.0433(10) Uani d . 1 . . C
C16 0.2285(2) 0.5747(7) 0.33639(17) 0.0576(13) Uani d . 1 . . C
H16 0.2454 0.6236 0.3742 0.069 Uiso calc R 1 . . H
C17 0.1888(2) 0.7083(7) 0.29780(17) 0.0588(13) Uani d . 1 . . C
H17 0.1792 0.8476 0.3088 0.071 Uiso calc R 1 . . H
C18 0.2917(2) 0.2348(7) 0.36194(19) 0.0618(13) Uani d . 1 . . C
H18A 0.2851 0.2411 0.3997 0.093 Uiso calc R 1 . . H
H18B 0.3328 0.2889 0.3640 0.093 Uiso calc R 1 . . H
H18C 0.2880 0.0854 0.3486 0.093 Uiso calc R 1 . . H
O4 0.44831(11) 0.3418(4) 0.44597(9) 0.0318(6) Uani d . 1 . . O
C19 0.47389(16) 0.4528(5) 0.41827(13) 0.0275(8) Uani d . 1 . . C
O5 0.46145(11) 0.4188(4) 0.36105(9) 0.0341(6) Uani d . 1 . . O
C20 0.49661(17) 0.5672(5) 0.33757(13) 0.0303(8) Uani d . 1 . . C
H20 0.5252 0.4836 0.3211 0.036 Uiso calc R 1 . . H
C21 0.53527(17) 0.7036(5) 0.38864(13) 0.0293(8) Uani d . 1 . . C
H21 0.5796 0.6657 0.3958 0.035 Uiso calc R 1 . . H
N2 0.51271(14) 0.6140(5) 0.43364(11) 0.0303(7) Uani d . 1 . . N
H2 0.5279(16) 0.638(6) 0.4656(14) 0.036 Uiso d . 1 . . H
C22 0.52799(17) 0.9464(5) 0.38215(14) 0.0346(9) Uani d . 1 . . C
H22A 0.5293 0.9865 0.3435 0.042 Uiso calc R 1 . . H
H22B 0.4870 0.9867 0.3857 0.042 Uiso calc R 1 . . H
C23 0.57609(16) 1.0762(5) 0.42464(14) 0.0301(8) Uani d . 1 . . C
C24 0.57951(17) 1.0749(6) 0.48245(14) 0.0347(9) Uani d . 1 . . C
H24 0.5523 0.9858 0.4956 0.042 Uiso calc R 1 . . H
C25 0.62166(17) 1.2007(6) 0.52060(15) 0.0374(9) Uani d . 1 . . C
H25 0.6237 1.1957 0.5598 0.045 Uiso calc R 1 . . H
C26 0.66077(17) 1.3337(6) 0.50213(15) 0.0384(9) Uani d . 1 . . C
H26 0.6890 1.4236 0.5282 0.046 Uiso calc R 1 . . H
C27 0.65852(17) 1.3347(6) 0.44532(16) 0.0381(9) Uani d . 1 . . C
H27 0.6858 1.4245 0.4324 0.046 Uiso calc R 1 . . H
C28 0.61700(16) 1.2066(6) 0.40701(14) 0.0328(9) Uani d . 1 . . C
H28 0.6164 1.2077 0.3682 0.039 Uiso calc R 1 . . H
C29 0.45279(16) 0.6945(5) 0.29055(13) 0.0304(8) Uani d . 1 . . C
O6 0.46932(12) 0.7674(4) 0.25180(10) 0.0397(7) Uani d . 1 . . O
S2 0.37844(5) 0.72526(15) 0.29963(4) 0.0367(3) Uani d . 1 . . S
C30 0.34413(16) 0.8991(6) 0.24202(14) 0.0311(8) Uani d . 1 . . C
C31 0.36731(18) 1.1034(6) 0.23738(15) 0.0374(9) Uani d . 1 . . C
H31 0.4032 1.1530 0.2646 0.045 Uiso calc R 1 . . H
C32 0.33720(18) 1.2334(6) 0.19249(15) 0.0399(9) Uani d . 1 . . C
H32 0.3536 1.3717 0.1889 0.048 Uiso calc R 1 . . H
C33 0.28404(18) 1.1689(6) 0.15260(15) 0.0376(9) Uani d . 1 . . C
C34 0.26172(17) 0.9643(6) 0.15820(15) 0.0383(9) Uani d . 1 . . C
H34 0.2255 0.9156 0.1312 0.046 Uiso calc R 1 . . H
C35 0.29145(17) 0.8297(6) 0.20251(14) 0.0349(9) Uani d . 1 . . C
H35 0.2756 0.6901 0.2057 0.042 Uiso calc R 1 . . H
C36 0.2514(2) 1.3130(7) 0.10403(16) 0.0533(12) Uani d . 1 . . C
H36A 0.2163 1.2358 0.0794 0.080 Uiso calc R 1 . . H
H36B 0.2798 1.3539 0.0822 0.080 Uiso calc R 1 . . H
H36C 0.2369 1.4427 0.1190 0.080 Uiso calc R 1 . . H
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_publ_flag
O1 C1 O2 120.0(4) yes
O1 C1 N1 130.5(4) yes
O2 C1 N1 109.4(3) yes
C1 O2 C2 109.2(3) yes
O2 C2 H2A 109.3 ?
O2 C2 C3 105.0(3) yes
O2 C2 C11 110.2(3) ?
H2A C2 C3 109.3 ?
H2A C2 C11 109.3 ?
C3 C2 C11 113.8(3) ?
C2 C3 H3 109.5 ?
C2 C3 N1 99.8(3) yes
C2 C3 C4 115.0(3) ?
H3 C3 N1 109.5 ?
H3 C3 C4 109.5 ?
N1 C3 C4 113.2(3) ?
C1 N1 C3 113.6(3) yes
C1 N1 H1 118(3) ?
C3 N1 H1 125(3) ?
C3 C4 H4A 109.1 ?
C3 C4 H4B 109.1 ?
C3 C4 C5 112.7(3) ?
H4A C4 H4B 107.8 ?
H4A C4 C5 109.1 ?
H4B C4 C5 109.1 ?
C4 C5 C6 121.4(4) ?
C4 C5 C10 120.2(4) ?
C6 C5 C10 118.4(4) ?
C5 C6 H6 119.5 ?
C5 C6 C7 121.0(5) ?
H6 C6 C7 119.5 ?
C6 C7 H7 120.1 ?
C6 C7 C8 119.8(5) ?
H7 C7 C8 120.1 ?
C7 C8 H8 119.8 ?
C7 C8 C9 120.4(5) ?
H8 C8 C9 119.8 ?
C8 C9 H9 120.2 ?
C8 C9 C10 119.7(5) ?
H9 C9 C10 120.2 ?
C5 C10 C9 120.7(4) ?
C5 C10 H10 119.7 ?
C9 C10 H10 119.7 ?
C2 C11 O3 122.9(4) ?
C2 C11 S1 112.4(3) ?
O3 C11 S1 124.7(3) ?
C11 S1 C12 103.35(19) ?
S1 C12 C13 118.1(3) ?
S1 C12 C17 121.0(3) ?
C13 C12 C17 120.1(4) ?
C12 C13 H13 120.0 ?
C12 C13 C14 120.0(4) ?
H13 C13 C14 120.0 ?
C13 C14 H14 119.2 ?
C13 C14 C15 121.7(4) ?
H14 C14 C15 119.2 ?
C14 C15 C16 117.0(4) ?
C14 C15 C18 121.1(4) ?
C16 C15 C18 121.8(4) ?
C15 C16 H16 119.0 ?
C15 C16 C17 122.1(4) ?
H16 C16 C17 119.0 ?
C12 C17 C16 119.1(4) ?
C12 C17 H17 120.5 ?
C16 C17 H17 120.5 ?
C15 C18 H18A 109.5 ?
C15 C18 H18B 109.5 ?
C15 C18 H18C 109.5 ?
H18A C18 H18B 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
O4 C19 O5 119.3(3) yes
O4 C19 N2 130.7(3) yes
O5 C19 N2 109.9(3) yes
C19 O5 C20 109.5(3) yes
O5 C20 H20 108.9 ?
O5 C20 C21 106.0(2) yes
O5 C20 C29 108.6(3) ?
H20 C20 C21 108.9 ?
H20 C20 C29 108.9 ?
C21 C20 C29 115.4(3) ?
C20 C21 H21 109.1 ?
C20 C21 N2 99.5(3) yes
C20 C21 C22 115.6(3) ?
H21 C21 N2 109.1 ?
H21 C21 C22 109.1 ?
N2 C21 C22 114.1(3) ?
C19 N2 C21 115.0(3) yes
C19 N2 H2 120(3) ?
C21 N2 H2 123(3) ?
C21 C22 H22A 108.6 ?
C21 C22 H22B 108.6 ?
C21 C22 C23 114.8(3) ?
H22A C22 H22B 107.6 ?
H22A C22 C23 108.6 ?
H22B C22 C23 108.6 ?
C22 C23 C24 121.4(3) ?
C22 C23 C28 120.8(3) ?
C24 C23 C28 117.8(3) ?
C23 C24 H24 119.4 ?
C23 C24 C25 121.1(4) ?
H24 C24 C25 119.4 ?
C24 C25 H25 119.9 ?
C24 C25 C26 120.3(3) ?
H25 C25 C26 119.9 ?
C25 C26 H26 120.3 ?
C25 C26 C27 119.3(3) ?
H26 C26 C27 120.3 ?
C26 C27 H27 119.7 ?
C26 C27 C28 120.7(3) ?
H27 C27 C28 119.7 ?
C23 C28 C27 120.8(3) ?
C23 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C20 C29 O6 120.9(3) ?
C20 C29 S2 113.9(2) ?
O6 C29 S2 125.2(3) ?
C29 S2 C30 100.73(16) ?
S2 C30 C31 121.9(3) ?
S2 C30 C35 118.1(3) ?
C31 C30 C35 120.0(3) ?
C30 C31 H31 120.5 ?
C30 C31 C32 118.9(3) ?
H31 C31 C32 120.5 ?
C31 C32 H32 118.8 ?
C31 C32 C33 122.3(4) ?
H32 C32 C33 118.8 ?
C32 C33 C34 117.7(3) ?
C32 C33 C36 121.8(4) ?
C34 C33 C36 120.5(4) ?
C33 C34 H34 119.4 ?
C33 C34 C35 121.2(4) ?
H34 C34 C35 119.4 ?
C30 C35 C34 119.9(3) ?
C30 C35 H35 120.1 ?
C34 C35 H35 120.1 ?
C33 C36 H36A 109.5 ?
C33 C36 H36B 109.5 ?
C33 C36 H36C 109.5 ?
H36A C36 H36B 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
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
O1 C1 . 1.214(4) yes
C1 O2 . 1.379(4) yes
C1 N1 . 1.327(5) yes
O2 C2 . 1.441(4) yes
C2 H2A . 1.000 ?
C2 C3 . 1.551(5) yes
C2 C11 . 1.526(5) ?
C3 H3 . 1.000 ?
C3 N1 . 1.452(5) yes
C3 C4 . 1.516(6) ?
N1 H1 . 0.79(4) ?
C4 H4A . 0.990 ?
C4 H4B . 0.990 ?
C4 C5 . 1.518(5) ?
C5 C6 . 1.378(6) ?
C5 C10 . 1.386(6) ?
C6 H6 . 0.950 ?
C6 C7 . 1.380(6) ?
C7 H7 . 0.950 ?
C7 C8 . 1.372(7) ?
C8 H8 . 0.950 ?
C8 C9 . 1.368(6) ?
C9 H9 . 0.950 ?
C9 C10 . 1.386(6) ?
C10 H10 . 0.950 ?
C11 O3 . 1.203(4) ?
C11 S1 . 1.765(4) ?
S1 C12 . 1.785(4) ?
C12 C13 . 1.375(5) ?
C12 C17 . 1.381(5) ?
C13 H13 . 0.950 ?
C13 C14 . 1.381(5) ?
C14 H14 . 0.950 ?
C14 C15 . 1.387(5) ?
C15 C16 . 1.391(6) ?
C15 C18 . 1.503(5) ?
C16 H16 . 0.950 ?
C16 C17 . 1.386(6) ?
C17 H17 . 0.950 ?
C18 H18A . 0.980 ?
C18 H18B . 0.980 ?
C18 H18C . 0.980 ?
O4 C19 . 1.223(4) yes
C19 O5 . 1.370(4) yes
C19 N2 . 1.317(4) yes
O5 C20 . 1.441(4) yes
C20 H20 . 1.000 ?
C20 C21 . 1.564(4) yes
C20 C29 . 1.519(4) ?
C21 H21 . 1.000 ?
C21 N2 . 1.452(4) yes
C21 C22 . 1.520(5) ?
N2 H2 . 0.78(3) ?
C22 H22A . 0.990 ?
C22 H22B . 0.990 ?
C22 C23 . 1.515(5) ?
C23 C24 . 1.400(5) ?
C23 C28 . 1.389(5) ?
C24 H24 . 0.950 ?
C24 C25 . 1.379(5) ?
C25 H25 . 0.950 ?
C25 C26 . 1.378(5) ?
C26 H26 . 0.950 ?
C26 C27 . 1.382(5) ?
C27 H27 . 0.950 ?
C27 C28 . 1.383(5) ?
C28 H28 . 0.950 ?
C29 O6 . 1.204(4) ?
C29 S2 . 1.773(4) ?
S2 C30 . 1.777(3) ?
C30 C31 . 1.390(5) ?
C30 C35 . 1.382(5) ?
C31 H31 . 0.950 ?
C31 C32 . 1.383(5) ?
C32 H32 . 0.950 ?
C32 C33 . 1.384(5) ?
C33 C34 . 1.388(5) ?
C33 C36 . 1.510(5) ?
C34 H34 . 0.950 ?
C34 C35 . 1.388(5) ?
C35 H35 . 0.950 ?
C36 H36A . 0.980 ?
C36 H36B . 0.980 ?
C36 H36C . 0.980 ?
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
N1 H1 O1 3_575 0.79(4) 2.12(4) 2.900(4) 168(4) yes
N2 H2 O4 3_666 0.78(3) 2.09(3) 2.853(3) 167(4) yes
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_publ_flag
O1 C1 O2 C2 -175.7(3) ?
N1 C1 O2 C2 3.8(4) yes
C1 O2 C2 C11 109.5(3) ?
C1 O2 C2 C3 -13.4(4) yes
O2 C2 C3 N1 16.7(4) yes
C11 C2 C3 N1 -103.9(4) ?
O2 C2 C3 C4 138.2(4) ?
C11 C2 C3 C4 17.6(5) ?
O1 C1 N1 C3 -172.0(4) ?
O2 C1 N1 C3 8.5(4) yes
C4 C3 N1 C1 -138.5(4) ?
C2 C3 N1 C1 -15.8(4) yes
N1 C3 C4 C5 -63.7(5) ?
C2 C3 C4 C5 -177.5(4) ?
C3 C4 C5 C6 -89.5(5) ?
C3 C4 C5 C10 90.1(5) ?
C10 C5 C6 C7 1.9(7) ?
C4 C5 C6 C7 -178.5(4) ?
C5 C6 C7 C8 -0.1(8) ?
C6 C7 C8 C9 -1.9(8) ?
C7 C8 C9 C10 2.0(7) ?
C6 C5 C10 C9 -1.7(7) ?
C4 C5 C10 C9 178.7(4) ?
C8 C9 C10 C5 -0.2(7) ?
O2 C2 C11 O3 152.9(4) ?
C3 C2 C11 O3 -89.5(5) ?
O2 C2 C11 S1 -27.7(4) ?
C3 C2 C11 S1 89.9(3) ?
O3 C11 S1 C12 3.0(4) ?
C2 C11 S1 C12 -176.4(3) ?
C11 S1 C12 C13 124.0(3) ?
C11 S1 C12 C17 -65.7(4) ?
C17 C12 C13 C14 -2.6(6) ?
S1 C12 C13 C14 167.8(3) ?
C12 C13 C14 C15 0.4(6) ?
C13 C14 C15 C16 2.4(6) ?
C13 C14 C15 C18 -175.4(4) ?
C14 C15 C16 C17 -3.2(7) ?
C18 C15 C16 C17 174.6(4) ?
C13 C12 C17 C16 1.8(7) ?
S1 C12 C17 C16 -168.3(4) ?
C15 C16 C17 C12 1.2(7) ?
O4 C19 O5 C20 -180.0(3) ?
N2 C19 O5 C20 1.7(4) yes
C19 O5 C20 C29 -123.8(3) ?
C19 O5 C20 C21 0.8(3) yes
O5 C20 C21 N2 -2.7(3) yes
C29 C20 C21 N2 117.5(3) ?
O5 C20 C21 C22 -125.3(3) ?
C29 C20 C21 C22 -5.1(4) ?
O4 C19 N2 C21 178.1(4) ?
O5 C19 N2 C21 -3.9(4) yes
C22 C21 N2 C19 127.8(3) ?
C20 C21 N2 C19 4.0(4) yes
N2 C21 C22 C23 79.4(4) ?
C20 C21 C22 C23 -166.1(3) ?
C21 C22 C23 C28 115.3(4) ?
C21 C22 C23 C24 -66.9(5) ?
C28 C23 C24 C25 0.7(5) ?
C22 C23 C24 C25 -177.1(3) ?
C23 C24 C25 C26 1.1(5) ?
C24 C25 C26 C27 -1.9(5) ?
C25 C26 C27 C28 0.9(6) ?
C26 C27 C28 C23 0.9(5) ?
C24 C23 C28 C27 -1.7(5) ?
C22 C23 C28 C27 176.2(3) ?
O5 C20 C29 O6 -152.7(3) ?
C21 C20 C29 O6 88.6(4) ?
O5 C20 C29 S2 28.2(3) ?
C21 C20 C29 S2 -90.5(3) ?
O6 C29 S2 C30 -4.4(4) ?
C20 C29 S2 C30 174.7(2) ?
C29 S2 C30 C35 121.9(3) ?
C29 S2 C30 C31 -60.9(3) ?
C35 C30 C31 C32 -0.7(5) ?
S2 C30 C31 C32 -177.8(3) ?
C30 C31 C32 C33 1.3(6) ?
C31 C32 C33 C34 -1.2(6) ?
C31 C32 C33 C36 179.6(4) ?
C32 C33 C34 C35 0.5(5) ?
C36 C33 C34 C35 179.7(3) ?
C31 C30 C35 C34 0.0(5) ?
S2 C30 C35 C34 177.2(3) ?
C33 C34 C35 C30 0.1(5) ?
