#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/15/2221516.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_2221516
loop_
_publ_author_name
'Yehye, Wagee A.'
'Ariffin, Azhar'
'Ng, Seik Weng'
_publ_section_title
2-[(3,5-Di-tert-butyl-4-hydroxybenzyl)sulfanyl]-N'-isopropylideneacetohydrazide
_journal_coeditor_code           TK2379
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o730
_journal_paper_doi               10.1107/S1600536809007843
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H32 N2 O2 S'
_chemical_formula_moiety         'C20 H32 N2 O2 S'
_chemical_formula_sum            'C20 H32 N2 O2 S'
_chemical_formula_weight         364.54
_chemical_name_systematic
;
2-[(3,5-Di-tert-butyl-4-hydroxybenzyl)sulfanyl]-N'-
isopropylideneacetohydrazide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 96.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.8643(10)
_cell_length_b                   10.0128(3)
_cell_length_c                   13.9596(5)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     4288.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14652
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.8959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                3240
_reflns_number_total             4886
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2379.cif
_cod_data_source_block           I
_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.

'_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221516
_cod_database_fobs_code          2221516
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'
'-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_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 S1 0.394869(18) 0.18708(5) 0.52819(4) 0.02810(16) Uani d . 1 . .
O O1 0.32415(5) 0.04431(14) 0.08151(10) 0.0287(4) Uani d . 1 . .
H H1O 0.3479 0.0304 0.0591 0.066(10) Uiso calc R 1 . .
O O2 0.45752(5) 0.41852(14) 0.43360(10) 0.0284(4) Uani d . 1 . .
N N1 0.49822(5) 0.32105(16) 0.55791(12) 0.0228(4) Uani d . 1 . .
H H1 0.5109 0.3970 0.5762 0.033(6) Uiso calc R 1 . .
N N2 0.51037(5) 0.20268(16) 0.60634(12) 0.0233(4) Uani d . 1 . .
C C1 0.34695(6) 0.22530(19) 0.35011(14) 0.0212(4) Uani d . 1 . .
C C2 0.31851(6) 0.11801(18) 0.33503(15) 0.0208(4) Uani d . 1 . .
H H2 0.3045 0.0851 0.3876 0.025 Uiso calc R 1 . .
C C3 0.30992(6) 0.05737(18) 0.24556(15) 0.0205(4) Uani d . 1 . .
C C4 0.33196(6) 0.10754(18) 0.17019(14) 0.0207(4) Uani d . 1 . .
C C5 0.35919(6) 0.21967(19) 0.18074(14) 0.0206(4) Uani d . 1 . .
C C6 0.36638(6) 0.27540(19) 0.27299(14) 0.0213(4) Uani d . 1 . .
H H6 0.3853 0.3502 0.2830 0.026 Uiso calc R 1 . .
C C7 0.27708(7) -0.0579(2) 0.22932(15) 0.0257(5) Uani d . 1 . .
C C8 0.25474(7) -0.0877(2) 0.31963(16) 0.0326(5) Uani d . 1 . .
H H8A 0.2394 -0.0077 0.3383 0.049 Uiso calc R 1 . .
H H8B 0.2767 -0.1138 0.3723 0.049 Uiso calc R 1 . .
H H8C 0.2338 -0.1606 0.3061 0.049 Uiso calc R 1 . .
C C9 0.30019(9) -0.1865(2) 0.2033(2) 0.0425(6) Uani d . 1 . .
H H9A 0.2790 -0.2594 0.1946 0.064 Uiso calc R 1 . .
H H9B 0.3229 -0.2093 0.2554 0.064 Uiso calc R 1 . .
H H9C 0.3135 -0.1729 0.1435 0.064 Uiso calc R 1 . .
C C10 0.24093(7) -0.0210(2) 0.14912(17) 0.0360(6) Uani d . 1 . .
H H10A 0.2260 0.0600 0.1674 0.054 Uiso calc R 1 . .
H H10B 0.2199 -0.0945 0.1398 0.054 Uiso calc R 1 . .
H H10C 0.2538 -0.0049 0.0890 0.054 Uiso calc R 1 . .
C C11 0.38057(7) 0.2813(2) 0.09618(16) 0.0284(5) Uani d . 1 . .
C C12 0.40558(9) 0.4089(2) 0.12623(17) 0.0404(6) Uani d . 1 . .
H H12A 0.4293 0.3879 0.1764 0.061 Uiso calc R 1 . .
H H12B 0.3858 0.4734 0.1513 0.061 Uiso calc R 1 . .
H H12C 0.4177 0.4472 0.0703 0.061 Uiso calc R 1 . .
C C13 0.34528(10) 0.3206(3) 0.01478(18) 0.0480(7) Uani d . 1 . .
H H13A 0.3255 0.3861 0.0390 0.072 Uiso calc R 1 . .
H H13B 0.3287 0.2410 -0.0078 0.072 Uiso calc R 1 . .
H H13C 0.3591 0.3596 -0.0387 0.072 Uiso calc R 1 . .
C C14 0.41348(10) 0.1852(2) 0.0594(2) 0.0544(8) Uani d . 1 . .
H H14A 0.4342 0.1558 0.1135 0.082 Uiso calc R 1 . .
H H14B 0.4292 0.2307 0.0116 0.082 Uiso calc R 1 . .
H H14C 0.3981 0.1075 0.0297 0.082 Uiso calc R 1 . .
C C15 0.35698(7) 0.2863(2) 0.44856(14) 0.0242(5) Uani d . 1 . .
H H15A 0.3295 0.2968 0.4783 0.029 Uiso calc R 1 . .
H H15B 0.3695 0.3764 0.4417 0.029 Uiso calc R 1 . .
C C16 0.44235(7) 0.18946(19) 0.46239(16) 0.0258(5) Uani d . 1 . .
H H16A 0.4615 0.1128 0.4823 0.031 Uiso calc R 1 . .
H H16B 0.4332 0.1816 0.3924 0.031 Uiso calc R 1 . .
C C17 0.46677(6) 0.3174(2) 0.48258(14) 0.0221(4) Uani d . 1 . .
C C18 0.54119(7) 0.2084(2) 0.67522(15) 0.0252(5) Uani d . 1 . .
C C19 0.55491(8) 0.0790(2) 0.72261(16) 0.0328(5) Uani d . 1 . .
H H19A 0.5361 0.0070 0.6946 0.049 Uiso calc R 1 . .
H H19B 0.5524 0.0852 0.7919 0.049 Uiso calc R 1 . .
H H19C 0.5852 0.0600 0.7124 0.049 Uiso calc R 1 . .
C C20 0.56467(8) 0.3315(2) 0.71190(17) 0.0376(6) Uani d . 1 . .
H H20A 0.5435 0.4023 0.7203 0.056 Uiso calc R 1 . .
H H20B 0.5844 0.3607 0.6655 0.056 Uiso calc R 1 . .
H H20C 0.5816 0.3124 0.7739 0.056 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'
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
C16 S1 C15 . . 100.65(10) ?
C4 O1 H1O . . 109.5 ?
C17 N1 N2 . . 119.11(16) ?
C17 N1 H1 . . 120.4 ?
N2 N1 H1 . . 120.4 ?
C18 N2 N1 . . 117.74(17) ?
C6 C1 C2 . . 118.89(18) ?
C6 C1 C15 . . 120.02(18) ?
C2 C1 C15 . . 121.09(18) ?
C3 C2 C1 . . 122.04(19) ?
C3 C2 H2 . . 119.0 ?
C1 C2 H2 . . 119.0 ?
C2 C3 C4 . . 117.15(17) ?
C2 C3 C7 . . 121.32(18) ?
C4 C3 C7 . . 121.52(17) ?
O1 C4 C5 . . 120.24(17) ?
O1 C4 C3 . . 116.94(17) ?
C5 C4 C3 . . 122.76(18) ?
C6 C5 C4 . . 116.74(18) ?
C6 C5 C11 . . 120.44(17) ?
C4 C5 C11 . . 122.82(17) ?
C1 C6 C5 . . 122.24(18) ?
C1 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
C8 C7 C9 . . 107.06(18) ?
C8 C7 C3 . . 111.95(17) ?
C9 C7 C3 . . 110.44(17) ?
C8 C7 C10 . . 106.88(18) ?
C9 C7 C10 . . 110.41(19) ?
C3 C7 C10 . . 110.01(17) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C14 C11 C12 . . 106.5(2) ?
C14 C11 C13 . . 110.9(2) ?
C12 C11 C13 . . 106.61(18) ?
C14 C11 C5 . . 111.09(18) ?
C12 C11 C5 . . 111.70(17) ?
C13 C11 C5 . . 109.91(19) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C1 C15 S1 . . 113.01(14) ?
C1 C15 H15A . . 109.0 ?
S1 C15 H15A . . 109.0 ?
C1 C15 H15B . . 109.0 ?
S1 C15 H15B . . 109.0 ?
H15A C15 H15B . . 107.8 ?
C17 C16 S1 . . 109.51(14) ?
C17 C16 H16A . . 109.8 ?
S1 C16 H16A . . 109.8 ?
C17 C16 H16B . . 109.8 ?
S1 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
O2 C17 N1 . . 120.74(18) ?
O2 C17 C16 . . 120.97(18) ?
N1 C17 C16 . . 118.26(18) ?
N2 C18 C20 . . 126.07(19) ?
N2 C18 C19 . . 116.51(19) ?
C20 C18 C19 . . 117.41(19) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
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 ?
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
S1 C16 . 1.812(2) ?
S1 C15 . 1.819(2) ?
O1 C4 . 1.388(2) ?
O1 H1O . 0.8400 ?
O2 C17 . 1.237(2) ?
N1 C17 . 1.352(2) ?
N1 N2 . 1.396(2) ?
N1 H1 . 0.8800 ?
N2 C18 . 1.278(3) ?
C1 C6 . 1.382(3) ?
C1 C2 . 1.389(3) ?
C1 C15 . 1.505(3) ?
C2 C3 . 1.388(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.406(3) ?
C3 C7 . 1.536(3) ?
C4 C5 . 1.401(3) ?
C5 C6 . 1.399(3) ?
C5 C11 . 1.542(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.531(3) ?
C7 C9 . 1.535(3) ?
C7 C10 . 1.537(3) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C14 . 1.528(3) ?
C11 C12 . 1.527(3) ?
C11 C13 . 1.537(3) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.498(3) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C18 C20 . 1.493(3) ?
C18 C19 . 1.495(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
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 O2 5_666 0.88 2.10 2.940(2) 159 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 N1 N2 C18 . . . . 177.73(18) ?
C6 C1 C2 C3 . . . . 1.8(3) ?
C15 C1 C2 C3 . . . . -177.81(18) ?
C1 C2 C3 C4 . . . . 1.2(3) ?
C1 C2 C3 C7 . . . . -177.73(18) ?
C2 C3 C4 O1 . . . . 178.34(17) ?
C7 C3 C4 O1 . . . . -2.8(3) ?
C2 C3 C4 C5 . . . . -4.5(3) ?
C7 C3 C4 C5 . . . . 174.38(18) ?
O1 C4 C5 C6 . . . . -178.28(17) ?
C3 C4 C5 C6 . . . . 4.7(3) ?
O1 C4 C5 C11 . . . . 1.9(3) ?
C3 C4 C5 C11 . . . . -175.14(19) ?
C2 C1 C6 C5 . . . . -1.6(3) ?
C15 C1 C6 C5 . . . . 178.00(18) ?
C4 C5 C6 C1 . . . . -1.5(3) ?
C11 C5 C6 C1 . . . . 178.29(18) ?
C2 C3 C7 C8 . . . . 3.3(3) ?
C4 C3 C7 C8 . . . . -175.55(18) ?
C2 C3 C7 C9 . . . . -115.9(2) ?
C4 C3 C7 C9 . . . . 65.2(3) ?
C2 C3 C7 C10 . . . . 122.0(2) ?
C4 C3 C7 C10 . . . . -56.9(2) ?
C6 C5 C11 C14 . . . . 114.5(2) ?
C4 C5 C11 C14 . . . . -65.8(3) ?
C6 C5 C11 C12 . . . . -4.3(3) ?
C4 C5 C11 C12 . . . . 175.47(19) ?
C6 C5 C11 C13 . . . . -122.4(2) ?
C4 C5 C11 C13 . . . . 57.3(3) ?
C6 C1 C15 S1 . . . . -102.63(19) ?
C2 C1 C15 S1 . . . . 77.0(2) ?
C16 S1 C15 C1 . . . . 61.45(16) ?
C15 S1 C16 C17 . . . . 81.49(15) ?
N2 N1 C17 O2 . . . . -174.54(18) ?
N2 N1 C17 C16 . . . . 7.7(3) ?
S1 C16 C17 O2 . . . . -87.7(2) ?
S1 C16 C17 N1 . . . . 89.99(19) ?
N1 N2 C18 C20 . . . . 2.5(3) ?
N1 N2 C18 C19 . . . . -177.17(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741888
