#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/33/4023386.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_4023386
loop_
_publ_author_name
'Huan-Huan Zhang'
'Xiu-Qin Hu'
'Xiao Wang'
'Yong-Chun Luo'
'Peng-Fei Xu'
_publ_section_title
;
 A Convenient Route to Enantiopure 3-Aryl-2,3-diaminopropanoic Acids
 by Diastereoselective Mannich Reaction of Camphor-Based Tricyclic
 Iminolactone with Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3634
_journal_page_last               3637
_journal_paper_doi               10.1021/jo8001408
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C27 H32 N2 O4 S'
_chemical_formula_weight         480.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.510(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.851(6)
_cell_length_b                   13.858(11)
_cell_length_c                   13.766(12)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      3.02
_cell_volume                     1280.6(18)
_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, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7350
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_coef       0.064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0397
_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)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3511
_reflns_number_total             4265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8001408-File004.cif
_cod_data_source_block           3d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_absolute_configuration' value 'RMAD' changed to 'rmad'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4023386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
S1 S 0.83314(9) 0.29200(5) 0.26926(4) 0.03817(18) Uani 1 1 d . . .
O1 O 1.1547(2) 0.05312(14) 0.11935(11) 0.0405(5) Uani 1 1 d . . .
O2 O 1.3966(3) 0.09979(17) 0.23980(14) 0.0554(6) Uani 1 1 d . . .
O3 O 1.0272(3) 0.33386(15) 0.28433(13) 0.0484(5) Uani 1 1 d . . .
O4 O 0.6886(3) 0.31450(16) 0.18201(13) 0.0560(6) Uani 1 1 d . . .
N1 N 0.9537(3) -0.03187(17) 0.26106(15) 0.0411(5) Uani 1 1 d . . .
N2 N 0.8652(3) 0.17541(17) 0.26664(14) 0.0361(5) Uani 1 1 d . . .
H2A H 0.746(4) 0.145(2) 0.2570(19) 0.043 Uiso 1 1 d . . .
C1 C 0.8806(4) -0.0325(2) 0.16880(18) 0.0392(6) Uani 1 1 d . . .
C2 C 0.7519(4) -0.1090(2) 0.1116(2) 0.0508(8) Uani 1 1 d . . .
H2 H 0.7206 -0.1637 0.1509 0.061 Uiso 1 1 calc R . .
C3 C 0.8834(4) -0.1336(2) 0.03455(19) 0.0448(7) Uani 1 1 d . . .
C4 C 0.8831(4) -0.0281(2) -0.00382(17) 0.0433(7) Uani 1 1 d . . .
C5 C 0.9433(3) 0.0318(2) 0.09264(16) 0.0365(6) Uani 1 1 d . . .
H5 H 0.8667 0.0920 0.0868 0.044 Uiso 1 1 calc R . .
C6 C 0.5703(4) -0.0595(3) 0.0462(3) 0.0761(13) Uani 1 1 d . . .
H6A H 0.4711 -0.1067 0.0171 0.091 Uiso 1 1 calc R . .
H6B H 0.5096 -0.0137 0.0845 0.091 Uiso 1 1 calc R . .
C7 C 0.6573(4) -0.0082(3) -0.0336(2) 0.0678(11) Uani 1 1 d . . .
H7A H 0.6301 0.0605 -0.0340 0.081 Uiso 1 1 calc R . .
H7B H 0.6030 -0.0344 -0.0987 0.081 Uiso 1 1 calc R . .
C8 C 0.7873(5) -0.2090(3) -0.0436(2) 0.0659(9) Uani 1 1 d . . .
H8A H 0.8700 -0.2173 -0.0917 0.099 Uiso 1 1 calc R . .
H8B H 0.6580 -0.1868 -0.0762 0.099 Uiso 1 1 calc R . .
H8C H 0.7745 -0.2694 -0.0115 0.099 Uiso 1 1 calc R . .
C9 C 1.0883(4) -0.1735(2) 0.0818(2) 0.0554(8) Uani 1 1 d . . .
H9A H 1.1584 -0.1271 0.1276 0.083 Uiso 1 1 calc R . .
H9B H 1.1627 -0.1863 0.0310 0.083 Uiso 1 1 calc R . .
H9C H 1.0725 -0.2323 0.1164 0.083 Uiso 1 1 calc R . .
C10 C 1.0001(5) -0.0045(3) -0.08332(19) 0.0652(10) Uani 1 1 d . . .
H10A H 0.9537 -0.0440 -0.1405 0.098 Uiso 1 1 calc R . .
H10B H 1.1390 -0.0169 -0.0584 0.098 Uiso 1 1 calc R . .
H10C H 0.9818 0.0623 -0.1013 0.098 Uiso 1 1 calc R . .
C11 C 1.2299(4) 0.06954(19) 0.21602(17) 0.0377(6) Uani 1 1 d . . .
C12 C 1.1070(4) 0.0414(2) 0.29245(16) 0.0353(6) Uani 1 1 d . . .
H12 H 1.2021 0.0113 0.3466 0.042 Uiso 1 1 calc R . .
C13 C 1.0274(4) 0.1304(2) 0.33937(16) 0.0338(6) Uani 1 1 d . . .
H13 H 1.1365 0.1774 0.3526 0.041 Uiso 1 1 calc R . .
C14 C 0.9758(4) 0.10545(19) 0.43942(17) 0.0372(6) Uani 1 1 d . . .
C15 C 0.7874(4) 0.0815(2) 0.45005(19) 0.0491(7) Uani 1 1 d . . .
H15 H 0.6837 0.0804 0.3950 0.059 Uiso 1 1 calc R . .
C16 C 0.7513(5) 0.0590(3) 0.5430(2) 0.0622(9) Uani 1 1 d . . .
H16 H 0.6234 0.0426 0.5502 0.075 Uiso 1 1 calc R . .
C17 C 0.9045(5) 0.0610(3) 0.6248(2) 0.0622(9) Uani 1 1 d . . .
H17 H 0.8782 0.0465 0.6868 0.075 Uiso 1 1 calc R . .
C18 C 1.0953(5) 0.0840(2) 0.61642(19) 0.0559(8) Uani 1 1 d . . .
C19 C 1.1313(4) 0.1063(2) 0.52276(17) 0.0460(7) Uani 1 1 d . . .
H19 H 1.2597 0.1218 0.5155 0.055 Uiso 1 1 calc R . .
C20 C 1.2684(6) 0.0843(3) 0.7059(2) 0.0864(13) Uani 1 1 d . . .
H20A H 1.2657 0.0258 0.7430 0.130 Uiso 1 1 calc R . .
H20B H 1.2560 0.1387 0.7473 0.130 Uiso 1 1 calc R . .
H20C H 1.3921 0.0884 0.6834 0.130 Uiso 1 1 calc R . .
C21 C 0.7297(3) 0.31766(19) 0.37428(17) 0.0360(6) Uani 1 1 d . . .
C22 C 0.5259(4) 0.3144(2) 0.36645(19) 0.0462(8) Uani 1 1 d . . .
H22 H 0.4420 0.3061 0.3050 0.055 Uiso 1 1 calc R . .
C23 C 0.4489(4) 0.3236(2) 0.4507(2) 0.0556(9) Uani 1 1 d . . .
H23 H 0.3115 0.3232 0.4453 0.067 Uiso 1 1 calc R . .
C24 C 0.5708(4) 0.3337(2) 0.5439(2) 0.0495(7) Uani 1 1 d . . .
C25 C 0.7748(4) 0.3368(2) 0.54984(19) 0.0469(7) Uani 1 1 d . . .
H25 H 0.8594 0.3436 0.6113 0.056 Uiso 1 1 calc R . .
C26 C 0.8539(4) 0.3301(2) 0.46560(19) 0.0443(7) Uani 1 1 d . . .
H26 H 0.9910 0.3339 0.4702 0.053 Uiso 1 1 calc R . .
C27 C 0.4845(5) 0.3404(3) 0.6363(2) 0.0750(10) Uani 1 1 d . . .
H27A H 0.3911 0.2888 0.6366 0.112 Uiso 1 1 d R . .
H27B H 0.5898 0.3353 0.6936 0.112 Uiso 1 1 d R . .
H27C H 0.4177 0.4011 0.6374 0.112 Uiso 1 1 d R . .
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
O3 S1 O4 120.15(13) . . ?
O3 S1 N2 106.25(13) . . ?
O4 S1 N2 105.73(12) . . ?
O3 S1 C21 108.24(12) . . ?
O4 S1 C21 108.63(13) . . ?
N2 S1 C21 107.15(12) . . ?
C11 O1 C5 116.74(18) . . ?
C1 N1 C12 114.7(2) . . ?
C13 N2 S1 119.30(17) . . ?
C13 N2 H2A 116.0(17) . . ?
S1 N2 H2A 109.9(19) . . ?
N1 C1 C2 127.2(3) . . ?
N1 C1 C5 125.7(2) . . ?
C2 C1 C5 105.9(2) . . ?
C1 C2 C6 108.3(3) . . ?
C1 C2 C3 98.8(2) . . ?
C6 C2 C3 102.1(2) . . ?
C1 C2 H2 115.3 . . ?
C6 C2 H2 115.3 . . ?
C3 C2 H2 115.3 . . ?
C9 C3 C8 106.1(3) . . ?
C9 C3 C4 115.1(2) . . ?
C8 C3 C4 115.2(3) . . ?
C9 C3 C2 113.3(2) . . ?
C8 C3 C2 113.4(2) . . ?
C4 C3 C2 93.7(2) . . ?
C10 C4 C7 114.6(2) . . ?
C10 C4 C5 114.5(2) . . ?
C7 C4 C5 102.3(2) . . ?
C10 C4 C3 118.9(2) . . ?
C7 C4 C3 101.0(2) . . ?
C5 C4 C3 103.3(2) . . ?
O1 C5 C1 110.70(19) . . ?
O1 C5 C4 114.02(19) . . ?
C1 C5 C4 102.4(2) . . ?
O1 C5 H5 109.8 . . ?
C1 C5 H5 109.8 . . ?
C4 C5 H5 109.8 . . ?
C7 C6 C2 104.0(2) . . ?
C7 C6 H6A 111.0 . . ?
C2 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
C2 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C6 C7 C4 103.9(3) . . ?
C6 C7 H7A 111.0 . . ?
C4 C7 H7A 111.0 . . ?
C6 C7 H7B 111.0 . . ?
C4 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 O1 119.0(2) . . ?
O2 C11 C12 121.9(2) . . ?
O1 C11 C12 118.9(2) . . ?
N1 C12 C11 115.90(19) . . ?
N1 C12 C13 112.7(2) . . ?
C11 C12 C13 112.0(2) . . ?
N1 C12 H12 105.0 . . ?
C11 C12 H12 105.0 . . ?
C13 C12 H12 105.0 . . ?
N2 C13 C14 115.4(2) . . ?
N2 C13 C12 109.56(19) . . ?
C14 C13 C12 111.2(2) . . ?
N2 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C12 C13 H13 106.7 . . ?
C15 C14 C19 119.6(2) . . ?
C15 C14 C13 122.9(2) . . ?
C19 C14 C13 117.5(2) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C20 122.1(3) . . ?
C19 C18 C20 119.5(3) . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.3(2) . . ?
C22 C21 S1 119.60(19) . . ?
C26 C21 S1 119.66(19) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.8(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C27 120.6(3) . . ?
C23 C24 C27 121.3(3) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C27 H27A 109.4 . . ?
C24 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
S1 O3 1.427(2) . ?
S1 O4 1.4302(19) . ?
S1 N2 1.632(3) . ?
S1 C21 1.768(3) . ?
O1 C11 1.347(3) . ?
O1 C5 1.452(3) . ?
O2 C11 1.199(3) . ?
N1 C1 1.269(3) . ?
N1 C12 1.462(3) . ?
N2 C13 1.477(3) . ?
N2 H2A 0.91(3) . ?
C1 C2 1.498(4) . ?
C1 C5 1.503(4) . ?
C2 C6 1.543(5) . ?
C2 C3 1.559(4) . ?
C2 H2 0.9800 . ?
C3 C9 1.528(4) . ?
C3 C8 1.549(4) . ?
C3 C4 1.554(4) . ?
C4 C10 1.516(4) . ?
C4 C7 1.544(4) . ?
C4 C5 1.551(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.527(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.524(4) . ?
C12 C13 1.542(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.528(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.368(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(4) . ?
C18 C20 1.529(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.379(4) . ?
C21 C26 1.381(3) . ?
C22 C23 1.372(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(4) . ?
C24 C27 1.508(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
N2 H2A O2 0.91(3) 2.44(3) 3.327(4) 167(3) 1_455
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
O3 S1 N2 C13 42.5(2) . . . . ?
O4 S1 N2 C13 171.27(18) . . . . ?
C21 S1 N2 C13 -73.0(2) . . . . ?
C12 N1 C1 C2 167.5(2) . . . . ?
C12 N1 C1 C5 2.1(4) . . . . ?
N1 C1 C2 C6 131.6(3) . . . . ?
C5 C1 C2 C6 -60.7(3) . . . . ?
N1 C1 C2 C3 -122.5(3) . . . . ?
C5 C1 C2 C3 45.2(3) . . . . ?
C1 C2 C3 C9 62.3(3) . . . . ?
C6 C2 C3 C9 173.2(3) . . . . ?
C1 C2 C3 C8 -176.7(3) . . . . ?
C6 C2 C3 C8 -65.7(3) . . . . ?
C1 C2 C3 C4 -57.1(2) . . . . ?
C6 C2 C3 C4 53.8(2) . . . . ?
C9 C3 C4 C10 60.3(3) . . . . ?
C8 C3 C4 C10 -63.8(3) . . . . ?
C2 C3 C4 C10 178.2(2) . . . . ?
C9 C3 C4 C7 -173.4(2) . . . . ?
C8 C3 C4 C7 62.5(3) . . . . ?
C2 C3 C4 C7 -55.5(2) . . . . ?
C9 C3 C4 C5 -67.8(3) . . . . ?
C8 C3 C4 C5 168.1(2) . . . . ?
C2 C3 C4 C5 50.1(2) . . . . ?
C11 O1 C5 C1 -39.8(3) . . . . ?
C11 O1 C5 C4 -154.7(2) . . . . ?
N1 C1 C5 O1 33.2(4) . . . . ?
C2 C1 C5 O1 -134.7(2) . . . . ?
N1 C1 C5 C4 155.2(3) . . . . ?
C2 C1 C5 C4 -12.8(3) . . . . ?
C10 C4 C5 O1 -35.8(3) . . . . ?
C7 C4 C5 O1 -160.3(2) . . . . ?
C3 C4 C5 O1 95.0(2) . . . . ?
C10 C4 C5 C1 -155.4(2) . . . . ?
C7 C4 C5 C1 80.0(3) . . . . ?
C3 C4 C5 C1 -24.6(2) . . . . ?
C1 C2 C6 C7 71.0(3) . . . . ?
C3 C2 C6 C7 -32.6(3) . . . . ?
C2 C6 C7 C4 -3.0(3) . . . . ?
C10 C4 C7 C6 166.7(3) . . . . ?
C5 C4 C7 C6 -68.8(3) . . . . ?
C3 C4 C7 C6 37.7(3) . . . . ?
C5 O1 C11 O2 -170.2(3) . . . . ?
C5 O1 C11 C12 14.8(3) . . . . ?
C1 N1 C12 C11 -29.8(3) . . . . ?
C1 N1 C12 C13 101.1(2) . . . . ?
O2 C11 C12 N1 -153.1(3) . . . . ?
O1 C11 C12 N1 21.8(3) . . . . ?
O2 C11 C12 C13 75.7(3) . . . . ?
O1 C11 C12 C13 -109.5(2) . . . . ?
S1 N2 C13 C14 85.5(3) . . . . ?
S1 N2 C13 C12 -148.16(18) . . . . ?
N1 C12 C13 N2 -59.9(3) . . . . ?
C11 C12 C13 N2 72.9(3) . . . . ?
N1 C12 C13 C14 68.8(2) . . . . ?
C11 C12 C13 C14 -158.4(2) . . . . ?
N2 C13 C14 C15 30.0(4) . . . . ?
C12 C13 C14 C15 -95.5(3) . . . . ?
N2 C13 C14 C19 -150.8(2) . . . . ?
C12 C13 C14 C19 83.7(3) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C17 C18 C20 -178.5(3) . . . . ?
C17 C18 C19 C14 0.3(5) . . . . ?
C20 C18 C19 C14 179.2(3) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
C13 C14 C19 C18 -179.9(3) . . . . ?
O3 S1 C21 C22 158.6(2) . . . . ?
O4 S1 C21 C22 26.6(3) . . . . ?
N2 S1 C21 C22 -87.2(2) . . . . ?
O3 S1 C21 C26 -28.6(3) . . . . ?
O4 S1 C21 C26 -160.6(2) . . . . ?
N2 S1 C21 C26 85.6(2) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
S1 C21 C22 C23 172.7(2) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C22 C23 C24 C27 -177.9(3) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C27 C24 C25 C26 179.5(3) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C22 C21 C26 C25 1.6(4) . . . . ?
S1 C21 C26 C25 -171.1(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658669
