#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/61/2226140.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_2226140
loop_
_publ_author_name
'Guo, Min-Jie'
'Chen, Xin'
'Yao, Jing-Xia'
_publ_section_title
;
 (E)-5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)iminomethyl]-2-methoxyphenyl
 4-bromobenzenesulfonate
;
_journal_coeditor_code           HB5442
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1360
_journal_paper_doi               10.1107/S1600536810017198
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H22 Br N3 O5 S'
_chemical_formula_moiety         'C25 H22 Br N3 O5 S'
_chemical_formula_sum            'C25 H22 Br N3 O5 S'
_chemical_formula_weight         556.43
_chemical_name_systematic
;
(E)-5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-
yl)iminomethyl]-2-methoxyphenyl 4-bromobenzenesulfonate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.102(2)
_cell_length_b                   10.336(2)
_cell_length_c                   22.160(4)
_cell_measurement_reflns_used    1629
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.36
_cell_measurement_theta_min      2.18
_cell_volume                     2512.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.824
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0572
_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)+(0.0562P)²+2.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                2007
_reflns_number_total             4431
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5442.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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226140
_cod_database_fobs_code          2226140
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_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
Br Br1 -0.02396(8) -0.56145(7) 0.12388(5) 0.1174(5) Uani d . 1 . .
S S1 -0.05698(13) 0.05809(14) 0.13190(8) 0.0487(4) Uani d . 1 . .
N N1 0.3100(4) 0.3198(4) 0.0051(2) 0.0395(11) Uani d . 1 . .
N N2 0.4162(4) 0.4909(4) -0.1195(2) 0.0452(12) Uani d . 1 . .
N N3 0.3891(4) 0.5927(4) -0.0811(2) 0.0417(12) Uani d . 1 . .
O O1 -0.1268(4) 0.1008(4) 0.1771(2) 0.0718(13) Uani d . 1 . .
O O2 -0.0793(3) 0.1107(4) 0.07154(18) 0.0615(12) Uani d . 1 . .
O O3 0.0813(3) 0.0930(3) 0.16212(16) 0.0422(9) Uani d . 1 . .
O O4 0.2066(3) -0.1252(3) 0.19075(17) 0.0508(10) Uani d . 1 . .
O O5 0.4261(3) 0.2660(3) -0.11424(18) 0.0584(11) Uani d . 1 . .
C C1 -0.0754(5) -0.1852(6) 0.1783(3) 0.0611(18) Uani d . 1 . .
H H1 -0.0927 -0.1440 0.2133 0.073 Uiso calc R 1 . .
C C2 -0.0685(6) -0.3191(7) 0.1770(4) 0.070(2) Uani d . 1 . .
H H2 -0.0824 -0.3682 0.2104 0.084 Uiso calc R 1 . .
C C3 -0.0402(6) -0.3780(7) 0.1246(4) 0.071(2) Uani d . 1 . .
C C4 -0.0228(6) -0.3070(7) 0.0741(4) 0.069(2) Uani d . 1 . .
H H4 -0.0055 -0.3483 0.0392 0.083 Uiso calc R 1 . .
C C5 -0.0314(5) -0.1730(6) 0.0759(3) 0.0566(17) Uani d . 1 . .
H H5 -0.0200 -0.1240 0.0420 0.068 Uiso calc R 1 . .
C C6 -0.0571(5) -0.1124(5) 0.1284(3) 0.0449(15) Uani d . 1 . .
C C7 0.1760(4) 0.0594(5) 0.1284(2) 0.0356(13) Uani d . 1 . .
C C8 0.2399(4) -0.0569(5) 0.1435(2) 0.0370(13) Uani d . 1 . .
C C9 0.3316(5) -0.0897(5) 0.1096(3) 0.0421(14) Uani d . 1 . .
H H9 0.3750 -0.1663 0.1178 0.050 Uiso calc R 1 . .
C C10 0.3579(5) -0.0081(5) 0.0636(3) 0.0449(15) Uani d . 1 . .
H H10 0.4177 -0.0331 0.0408 0.054 Uiso calc R 1 . .
C C11 0.2986(4) 0.1100(5) 0.0501(2) 0.0379(13) Uani d . 1 . .
C C12 0.2050(5) 0.1420(5) 0.0842(2) 0.0388(14) Uani d . 1 . .
H H12 0.1628 0.2195 0.0767 0.047 Uiso calc R 1 . .
C C13 0.2697(5) -0.2459(5) 0.2063(3) 0.0636(18) Uani d . 1 . .
H H13A 0.2586 -0.3022 0.1714 0.095 Uiso calc R 1 . .
H H13B 0.2374 -0.2863 0.2394 0.095 Uiso calc R 1 . .
H H13C 0.3551 -0.2292 0.2184 0.095 Uiso calc R 1 . .
C C14 0.3353(5) 0.1982(5) 0.0048(3) 0.0429(14) Uani d . 1 . .
H H14 0.3779 0.1660 -0.0250 0.052 Uiso calc R 1 . .
C C15 0.3472(4) 0.4037(5) -0.0382(2) 0.0361(13) Uani d . 1 . .
C C16 0.3973(5) 0.3721(5) -0.0931(3) 0.0403(14) Uani d . 1 . .
C C17 0.3399(5) 0.5359(5) -0.0341(2) 0.0406(14) Uani d . 1 . .
C C18 0.2903(5) 0.6155(5) 0.0127(3) 0.0573(17) Uani d . 1 . .
H H18A 0.2546 0.5597 0.0397 0.086 Uiso calc R 1 . .
H H18B 0.2293 0.6736 -0.0072 0.086 Uiso calc R 1 . .
H H18C 0.3550 0.6645 0.0357 0.086 Uiso calc R 1 . .
C C19 0.3517(6) 0.7179(5) -0.1087(3) 0.0663(19) Uani d . 1 . .
H H19A 0.2817 0.7063 -0.1394 0.099 Uiso calc R 1 . .
H H19B 0.4173 0.7539 -0.1269 0.099 Uiso calc R 1 . .
H H19C 0.3317 0.7757 -0.0778 0.099 Uiso calc R 1 . .
C C20 0.4861(5) 0.5129(5) -0.1677(3) 0.0415(14) Uani d . 1 . .
C C21 0.4518(5) 0.4494(5) -0.2229(3) 0.0518(16) Uani d . 1 . .
H H21 0.3847 0.3944 -0.2280 0.062 Uiso calc R 1 . .
C C22 0.5180(6) 0.4683(6) -0.2703(3) 0.0634(19) Uani d . 1 . .
H H22 0.4958 0.4249 -0.3071 0.076 Uiso calc R 1 . .
C C23 0.6173(7) 0.5514(7) -0.2633(3) 0.074(2) Uani d . 1 . .
H H23 0.6601 0.5658 -0.2957 0.089 Uiso calc R 1 . .
C C24 0.6519(6) 0.6123(6) -0.2083(3) 0.0669(19) Uani d . 1 . .
H H24 0.7196 0.6664 -0.2034 0.080 Uiso calc R 1 . .
C C25 0.5879(5) 0.5945(5) -0.1599(3) 0.0543(16) Uani d . 1 . .
H H25 0.6121 0.6362 -0.1229 0.065 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'
Br Br -0.2901 2.4595 '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
O1 S1 O2 . . 120.2(3) ?
O1 S1 O3 . . 102.9(2) ?
O2 S1 O3 . . 108.7(2) ?
O1 S1 C6 . . 110.1(3) ?
O2 S1 C6 . . 109.9(3) ?
O3 S1 C6 . . 103.6(2) ?
C14 N1 C15 . . 120.8(5) ?
C16 N2 N3 . . 110.2(4) ?
C16 N2 C20 . . 126.0(4) ?
N3 N2 C20 . . 121.4(4) ?
C17 N3 N2 . . 106.4(4) ?
C17 N3 C19 . . 124.9(4) ?
N2 N3 C19 . . 118.6(4) ?
C7 O3 S1 . . 117.3(3) ?
C8 O4 C13 . . 116.9(4) ?
C6 C1 C2 . . 120.9(7) ?
C6 C1 H1 . . 119.6 ?
C2 C1 H1 . . 119.6 ?
C1 C2 C3 . . 118.4(7) ?
C1 C2 H2 . . 120.8 ?
C3 C2 H2 . . 120.8 ?
C4 C3 C2 . . 121.5(7) ?
C4 C3 Br1 . . 119.9(6) ?
C2 C3 Br1 . . 118.5(6) ?
C3 C4 C5 . . 119.3(7) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 119.8(6) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C1 C6 C5 . . 120.0(6) ?
C1 C6 S1 . . 120.6(5) ?
C5 C6 S1 . . 119.3(5) ?
C12 C7 C8 . . 122.4(5) ?
C12 C7 O3 . . 119.6(4) ?
C8 C7 O3 . . 117.9(4) ?
O4 C8 C9 . . 126.5(5) ?
O4 C8 C7 . . 116.1(5) ?
C9 C8 C7 . . 117.4(5) ?
C10 C9 C8 . . 120.0(5) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 122.9(5) ?
C9 C10 H10 . . 118.6 ?
C11 C10 H10 . . 118.6 ?
C10 C11 C12 . . 116.8(5) ?
C10 C11 C14 . . 121.4(5) ?
C12 C11 C14 . . 121.8(5) ?
C7 C12 C11 . . 120.4(5) ?
C7 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
O4 C13 H13A . . 109.5 ?
O4 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O4 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 C11 . . 121.4(5) ?
N1 C14 H14 . . 119.3 ?
C11 C14 H14 . . 119.3 ?
C17 C15 N1 . . 122.9(5) ?
C17 C15 C16 . . 108.3(5) ?
N1 C15 C16 . . 128.7(4) ?
O5 C16 N2 . . 123.5(5) ?
O5 C16 C15 . . 131.6(5) ?
N2 C16 C15 . . 104.8(4) ?
C15 C17 N3 . . 109.9(5) ?
C15 C17 C18 . . 128.7(5) ?
N3 C17 C18 . . 121.4(5) ?
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 ?
N3 C19 H19A . . 109.5 ?
N3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 120.1(5) ?
C21 C20 N2 . . 118.4(5) ?
C25 C20 N2 . . 121.5(5) ?
C22 C21 C20 . . 119.7(6) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 C23 . . 120.5(6) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C24 C23 C22 . . 119.4(6) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C23 C24 C25 . . 121.3(6) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 119.0(6) ?
C24 C25 H25 . . 120.5 ?
C20 C25 H25 . . 120.5 ?
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
Br1 C3 . 1.905(7) ?
S1 O1 . 1.427(4) ?
S1 O2 . 1.430(4) ?
S1 O3 . 1.619(4) ?
S1 C6 . 1.764(6) ?
N1 C14 . 1.287(6) ?
N1 C15 . 1.403(6) ?
N2 C16 . 1.390(6) ?
N2 N3 . 1.414(6) ?
N2 C20 . 1.433(7) ?
N3 C17 . 1.378(6) ?
N3 C19 . 1.464(6) ?
O3 C7 . 1.423(6) ?
O4 C8 . 1.359(6) ?
O4 C13 . 1.446(6) ?
O5 C16 . 1.253(6) ?
C1 C6 . 1.378(8) ?
C1 C2 . 1.386(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.389(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.375(9) ?
C4 C5 . 1.389(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(8) ?
C5 H5 . 0.9300 ?
C7 C12 . 1.374(7) ?
C7 C8 . 1.410(6) ?
C8 C9 . 1.397(7) ?
C9 C10 . 1.388(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.398(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.415(7) ?
C11 C14 . 1.461(7) ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14 . 0.9300 ?
C15 C17 . 1.373(7) ?
C15 C16 . 1.449(7) ?
C17 C18 . 1.495(7) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.388(7) ?
C20 C25 . 1.399(7) ?
C21 C22 . 1.386(8) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.387(9) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.374(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.386(8) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
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
C14 H14 O5 . 0.93 2.36 3.046(7) 130 yes
C9 H9 O5 3_655 0.93 2.45 3.238(6) 143 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
C16 N2 N3 C17 . . . . -6.8(5) ?
C20 N2 N3 C17 . . . . -170.1(5) ?
C16 N2 N3 C19 . . . . -154.0(5) ?
C20 N2 N3 C19 . . . . 42.7(7) ?
O1 S1 O3 C7 . . . . 178.7(3) ?
O2 S1 O3 C7 . . . . -52.8(4) ?
C6 S1 O3 C7 . . . . 64.0(4) ?
C6 C1 C2 C3 . . . . 1.2(10) ?
C1 C2 C3 C4 . . . . -1.9(10) ?
C1 C2 C3 Br1 . . . . 177.4(5) ?
C2 C3 C4 C5 . . . . 1.2(10) ?
Br1 C3 C4 C5 . . . . -178.1(4) ?
C3 C4 C5 C6 . . . . 0.2(9) ?
C2 C1 C6 C5 . . . . 0.1(9) ?
C2 C1 C6 S1 . . . . -176.2(5) ?
C4 C5 C6 C1 . . . . -0.8(8) ?
C4 C5 C6 S1 . . . . 175.5(4) ?
O1 S1 C6 C1 . . . . -25.1(6) ?
O2 S1 C6 C1 . . . . -159.7(4) ?
O3 S1 C6 C1 . . . . 84.3(5) ?
O1 S1 C6 C5 . . . . 158.6(4) ?
O2 S1 C6 C5 . . . . 24.0(5) ?
O3 S1 C6 C5 . . . . -91.9(5) ?
S1 O3 C7 C12 . . . . 84.6(5) ?
S1 O3 C7 C8 . . . . -97.6(5) ?
C13 O4 C8 C9 . . . . -2.1(7) ?
C13 O4 C8 C7 . . . . 179.0(4) ?
C12 C7 C8 O4 . . . . 175.9(5) ?
O3 C7 C8 O4 . . . . -1.8(7) ?
C12 C7 C8 C9 . . . . -3.1(7) ?
O3 C7 C8 C9 . . . . 179.2(4) ?
O4 C8 C9 C10 . . . . -178.0(5) ?
C7 C8 C9 C10 . . . . 0.9(7) ?
C8 C9 C10 C11 . . . . 1.9(8) ?
C9 C10 C11 C12 . . . . -2.5(8) ?
C9 C10 C11 C14 . . . . 175.0(5) ?
C8 C7 C12 C11 . . . . 2.5(8) ?
O3 C7 C12 C11 . . . . -179.8(4) ?
C10 C11 C12 C7 . . . . 0.3(7) ?
C14 C11 C12 C7 . . . . -177.2(5) ?
C15 N1 C14 C11 . . . . 179.2(4) ?
C10 C11 C14 N1 . . . . -158.1(5) ?
C12 C11 C14 N1 . . . . 19.3(8) ?
C14 N1 C15 C17 . . . . -169.3(5) ?
C14 N1 C15 C16 . . . . 11.0(8) ?
N3 N2 C16 O5 . . . . -172.4(5) ?
C20 N2 C16 O5 . . . . -10.1(9) ?
N3 N2 C16 C15 . . . . 4.5(5) ?
C20 N2 C16 C15 . . . . 166.9(5) ?
C17 C15 C16 O5 . . . . 175.9(6) ?
N1 C15 C16 O5 . . . . -4.3(9) ?
C17 C15 C16 N2 . . . . -0.6(6) ?
N1 C15 C16 N2 . . . . 179.1(5) ?
N1 C15 C17 N3 . . . . 176.6(4) ?
C16 C15 C17 N3 . . . . -3.6(6) ?
N1 C15 C17 C18 . . . . -2.3(9) ?
C16 C15 C17 C18 . . . . 177.5(5) ?
N2 N3 C17 C15 . . . . 6.3(6) ?
C19 N3 C17 C15 . . . . 150.8(5) ?
N2 N3 C17 C18 . . . . -174.7(5) ?
C19 N3 C17 C18 . . . . -30.1(8) ?
C16 N2 C20 C21 . . . . 59.0(7) ?
N3 N2 C20 C21 . . . . -140.4(5) ?
C16 N2 C20 C25 . . . . -120.0(6) ?
N3 N2 C20 C25 . . . . 40.6(7) ?
C25 C20 C21 C22 . . . . -0.7(8) ?
N2 C20 C21 C22 . . . . -179.7(5) ?
C20 C21 C22 C23 . . . . -0.8(9) ?
C21 C22 C23 C24 . . . . 1.9(9) ?
C22 C23 C24 C25 . . . . -1.5(10) ?
C23 C24 C25 C20 . . . . 0.0(9) ?
C21 C20 C25 C24 . . . . 1.1(8) ?
N2 C20 C25 C24 . . . . -179.9(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745070
