#------------------------------------------------------------------------------
#$Date: 2021-09-11 05:08:49 +0300 (Sat, 11 Sep 2021) $
#$Revision: 269102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243914.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_2243914
loop_
_publ_author_name
'Mahesha, Ninganayaka'
'Yathirajan, Hemmige S.'
'Nagma Banu, Holalagudu A.'
'Kalluraya, Balakrishna'
'Rathore, Ravindranath S.'
'Glidewell, Christopher'
_publ_section_title
;
 Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple
 precursors: synthesis, spectroscopic characterization and the structures
 of an intermediate and two products
;
_journal_coeditor_code           ZL5017
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021009312
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C28 H23 N3 O2 S'
_chemical_formula_moiety         'C28 H23 N3 O2 S'
_chemical_formula_sum            'C28 H23 N3 O2 S'
_chemical_formula_weight         465.55
_chemical_name_systematic
(RS)-5-(4-Methoxyphenyl)-1-(4-phenythiazol-2-yl)-3-(4-(prop-2-ynyloxy)phenyl)-4,5-dihydro-1H-pyrazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 114.259(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7724(12)
_cell_length_b                   17.6042(15)
_cell_length_c                   9.3589(9)
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.645
_cell_measurement_theta_min      2.503
_cell_volume                     2369.1(4)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46650
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_min         3.439
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details
;
Flack x determined using 1715 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+0.3024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4331
_reflns_number_total             6087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl5017sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243914
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_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_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.37305(18) 0.29886(13) 0.5843(3) 0.0698(7) Uani d 1 . .
N N2 0.44590(16) 0.30871(13) 0.5400(3) 0.0615(6) Uani d 1 . .
C C3 0.50583(18) 0.25567(14) 0.6044(3) 0.0537(6) Uani d 1 . .
C C4 0.48110(19) 0.20499(17) 0.7111(4) 0.0657(7) Uani d 1 . .
H H4A 0.5241 0.2118 0.8197 0.079 Uiso calc 1 . .
H H4B 0.4809 0.1520 0.6828 0.079 Uiso calc 1 . .
C C5 0.38250(19) 0.23200(15) 0.6834(3) 0.0597(6) Uani d 1 . .
H H5 0.3811 0.2475 0.7830 0.072 Uiso calc 1 . .
S S11 0.31763(7) 0.43908(4) 0.46457(10) 0.0756(2) Uani d 1 . .
C C12 0.3097(2) 0.35556(14) 0.5592(3) 0.0619(7) Uani d 1 . .
N N13 0.24061(17) 0.35145(12) 0.6003(3) 0.0640(6) Uani d 1 . .
C C14 0.1866(2) 0.41709(15) 0.5544(3) 0.0639(8) Uani d 1 . .
C C15 0.2173(3) 0.46935(17) 0.4794(4) 0.0760(9) Uani d 1 . .
H H15 0.1880 0.5155 0.4411 0.091 Uiso calc 1 . .
C C141 0.1032(2) 0.42337(16) 0.5869(4) 0.0668(8) Uani d 1 . .
C C142 0.0831(2) 0.36891(19) 0.6757(4) 0.0764(9) Uani d 1 . .
H H142 0.1241 0.3287 0.7180 0.092 Uiso calc 1 . .
C C143 0.0035(3) 0.3734(2) 0.7022(5) 0.0927(11) Uani d 1 . .
H H143 -0.0088 0.3358 0.7610 0.111 Uiso calc 1 . .
C C144 -0.0578(3) 0.4323(3) 0.6432(4) 0.0912(11) Uani d 1 . .
H H144 -0.1114 0.4348 0.6614 0.109 Uiso calc 1 . .
C C145 -0.0390(3) 0.4872(2) 0.5573(5) 0.0928(13) Uani d 1 . .
H H145 -0.0799 0.5277 0.5179 0.111 Uiso calc 1 . .
C C146 0.0401(3) 0.48317(19) 0.5284(4) 0.0812(10) Uani d 1 . .
H H146 0.0514 0.5209 0.4689 0.097 Uiso calc 1 . .
C C31 0.59091(18) 0.24801(14) 0.5805(3) 0.0515(6) Uani d 1 . .
C C32 0.6202(2) 0.30393(16) 0.5045(3) 0.0601(7) Uani d 1 . .
H H32 0.5834 0.3467 0.4649 0.072 Uiso calc 1 . .
C C33 0.7017(2) 0.29701(17) 0.4871(3) 0.0646(7) Uani d 1 . .
H H33 0.7203 0.3351 0.4375 0.078 Uiso calc 1 . .
C C34 0.75702(19) 0.23232(16) 0.5444(3) 0.0576(6) Uani d 1 . .
C C35 0.7292(2) 0.17629(15) 0.6179(3) 0.0614(7) Uani d 1 . .
H H35 0.7654 0.1329 0.6546 0.074 Uiso calc 1 . .
C C36 0.6477(2) 0.18442(14) 0.6373(3) 0.0583(7) Uani d 1 . .
H H36 0.6302 0.1467 0.6894 0.070 Uiso calc 1 . .
O O34 0.83796(15) 0.23069(13) 0.5230(2) 0.0729(6) Uani d 1 . .
C C37 0.8963(3) 0.1658(2) 0.5840(5) 0.0892(11) Uani d 1 . .
H H37A 0.8650 0.1206 0.5278 0.107 Uiso calc 1 . .
H H37B 0.9090 0.1591 0.6938 0.107 Uiso calc 1 . .
C C38 0.9823(3) 0.1766(2) 0.5668(4) 0.0791(9) Uani d 1 . .
C C39 1.0545(3) 0.1841(2) 0.5627(5) 0.0937(11) Uani d 1 . .
H H39 1.1122 0.1902 0.5595 0.112 Uiso calc 1 . .
C C51 0.31025(17) 0.17114(13) 0.6070(3) 0.0497(5) Uani d 1 . .
C C52 0.30167(19) 0.11341(16) 0.7020(3) 0.0593(6) Uani d 1 . .
H H52 0.3387 0.1145 0.8091 0.071 Uiso calc 1 . .
C C53 0.2399(2) 0.05516(16) 0.6411(4) 0.0651(7) Uani d 1 . .
H H53 0.2361 0.0167 0.7063 0.078 Uiso calc 1 . .
C C54 0.1830(2) 0.05331(15) 0.4823(4) 0.0626(7) Uani d 1 . .
C C55 0.1922(2) 0.10879(15) 0.3862(3) 0.0621(7) Uani d 1 . .
H H155 0.1554 0.1073 0.2790 0.075 Uiso calc 1 . .
C C56 0.2559(2) 0.16685(16) 0.4487(3) 0.0576(6) Uani d 1 . .
H H56 0.2622 0.2037 0.3824 0.069 Uiso calc 1 . .
O O54 0.11946(19) -0.00466(13) 0.4328(3) 0.0955(8) Uani d 1 . .
C C57 0.0407(3) 0.0056(2) 0.2901(5) 0.1053(13) Uani d 1 . .
H H57A 0.0590 0.0025 0.2043 0.158 Uiso calc 1 . .
H H57B 0.0138 0.0545 0.2899 0.158 Uiso calc 1 . .
H H57C -0.0042 -0.0333 0.2793 0.158 Uiso calc 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
C12 N1 N2 . . 119.8(2) ?
C12 N1 C5 . . 125.0(3) ?
N2 N1 C5 . . 114.1(2) ?
C3 N2 N1 . . 108.0(2) ?
N2 C3 C31 . . 122.7(2) ?
N2 C3 C4 . . 113.6(2) ?
C31 C3 C4 . . 123.7(2) ?
C3 C4 C5 . . 102.9(2) ?
C3 C4 H4A . . 111.2 ?
C5 C4 H4A . . 111.2 ?
C3 C4 H4B . . 111.2 ?
C5 C4 H4B . . 111.2 ?
H4A C4 H4B . . 109.1 ?
N1 C5 C51 . . 114.1(2) ?
N1 C5 C4 . . 100.8(2) ?
C51 C5 C4 . . 111.9(2) ?
N1 C5 H5 . . 109.9 ?
C51 C5 H5 . . 109.9 ?
C4 C5 H5 . . 109.9 ?
C15 S11 C12 . . 87.71(16) ?
N13 C12 N1 . . 123.6(3) ?
N13 C12 S11 . . 116.2(2) ?
N1 C12 S11 . . 120.2(3) ?
C12 N13 C14 . . 110.1(3) ?
C15 C14 N13 . . 114.7(3) ?
C15 C14 C141 . . 126.4(3) ?
N13 C14 C141 . . 118.9(3) ?
C14 C15 S11 . . 111.4(2) ?
C14 C15 H15 . . 124.3 ?
S11 C15 H15 . . 124.3 ?
C142 C141 C146 . . 117.0(4) ?
C142 C141 C14 . . 121.0(3) ?
C146 C141 C14 . . 121.9(3) ?
C143 C142 C141 . . 121.1(3) ?
C143 C142 H142 . . 119.4 ?
C141 C142 H142 . . 119.4 ?
C144 C143 C142 . . 121.0(4) ?
C144 C143 H143 . . 119.5 ?
C142 C143 H143 . . 119.5 ?
C145 C144 C143 . . 119.1(4) ?
C145 C144 H144 . . 120.5 ?
C143 C144 H144 . . 120.5 ?
C144 C145 C146 . . 120.7(3) ?
C144 C145 H145 . . 119.7 ?
C146 C145 H145 . . 119.7 ?
C145 C146 C141 . . 121.1(4) ?
C145 C146 H146 . . 119.5 ?
C141 C146 H146 . . 119.5 ?
C36 C31 C32 . . 117.6(3) ?
C36 C31 C3 . . 120.3(2) ?
C32 C31 C3 . . 122.1(2) ?
C33 C32 C31 . . 121.4(3) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C32 C33 C34 . . 119.7(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
O34 C34 C35 . . 124.5(3) ?
O34 C34 C33 . . 115.6(2) ?
C35 C34 C33 . . 119.9(3) ?
C34 C35 C36 . . 119.9(2) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C35 C36 C31 . . 121.4(3) ?
C35 C36 H36 . . 119.3 ?
C31 C36 H36 . . 119.3 ?
C34 O34 C37 . . 116.3(2) ?
O34 C37 C38 . . 109.3(3) ?
O34 C37 H37A . . 109.8 ?
C38 C37 H37A . . 109.8 ?
O34 C37 H37B . . 109.8 ?
C38 C37 H37B . . 109.8 ?
H37A C37 H37B . . 108.3 ?
C39 C38 C37 . . 175.7(4) ?
C38 C39 H39 . . 180.0 ?
C56 C51 C52 . . 117.8(3) ?
C56 C51 C5 . . 124.3(2) ?
C52 C51 C5 . . 117.8(2) ?
C53 C52 C51 . . 121.3(3) ?
C53 C52 H52 . . 119.3 ?
C51 C52 H52 . . 119.3 ?
C52 C53 C54 . . 120.1(2) ?
C52 C53 H53 . . 119.9 ?
C54 C53 H53 . . 119.9 ?
O54 C54 C55 . . 124.5(3) ?
O54 C54 C53 . . 116.2(3) ?
C55 C54 C53 . . 119.3(3) ?
C54 C55 C56 . . 120.1(3) ?
C54 C55 H155 . . 119.9 ?
C56 C55 H155 . . 119.9 ?
C51 C56 C55 . . 121.2(2) ?
C51 C56 H56 . . 119.4 ?
C55 C56 H56 . . 119.4 ?
C54 O54 C57 . . 117.5(3) ?
O54 C57 H57A . . 109.5 ?
O54 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
O54 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 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
N1 C12 . 1.363(4) ?
N1 N2 . 1.383(3) ?
N1 C5 . 1.468(4) ?
N2 C3 . 1.289(4) ?
C3 C31 . 1.455(4) ?
C3 C4 . 1.505(4) ?
C4 C5 . 1.543(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C51 . 1.513(4) ?
C5 H5 . 0.9800 ?
S11 C15 . 1.729(4) ?
S11 C12 . 1.747(3) ?
C12 N13 . 1.298(4) ?
N13 C14 . 1.395(3) ?
C14 C15 . 1.361(5) ?
C14 C141 . 1.471(5) ?
C15 H15 . 0.9300 ?
C141 C142 . 1.388(5) ?
C141 C146 . 1.397(4) ?
C142 C143 . 1.379(5) ?
C142 H142 . 0.9300 ?
C143 C144 . 1.370(5) ?
C143 H143 . 0.9300 ?
C144 C145 . 1.365(6) ?
C144 H144 . 0.9300 ?
C145 C146 . 1.383(6) ?
C145 H145 . 0.9300 ?
C146 H146 . 0.9300 ?
C31 C36 . 1.396(4) ?
C31 C32 . 1.400(4) ?
C32 C33 . 1.365(4) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.401(4) ?
C33 H33 . 0.9300 ?
C34 O34 . 1.372(3) ?
C34 C35 . 1.373(4) ?
C35 C36 . 1.378(4) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
O34 C37 . 1.430(4) ?
C37 C38 . 1.443(5) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.162(5) ?
C39 H39 . 0.9300 ?
C51 C56 . 1.375(4) ?
C51 C52 . 1.393(4) ?
C52 C53 . 1.367(4) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.385(4) ?
C53 H53 . 0.9300 ?
C54 O54 . 1.371(4) ?
C54 C55 . 1.374(4) ?
C55 C56 . 1.384(4) ?
C55 H155 . 0.9300 ?
C56 H56 . 0.9300 ?
O54 C57 . 1.412(5) ?
C57 H57A . 0.9600 ?
C57 H57B . 0.9600 ?
C57 H57C . 0.9600 ?
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
C56 H56 N1 . 0.93 2.59 2.915(4) 101 no
C142 H142 N13 . 0.93 2.53 2.864(5) 101 no
C39 H39 Cg2 1_655 0.93 2.59 3.365(5) 141 no
C56 H56 Cg1 4_454 0.93 2.91 3.688(3) 142 no
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
C12 N1 N2 C3 . . . . 166.6(3) ?
C5 N1 N2 C3 . . . . -2.0(3) ?
N1 N2 C3 C31 . . . . 178.9(2) ?
N1 N2 C3 C4 . . . . -3.5(3) ?
N2 C3 C4 C5 . . . . 7.2(3) ?
C31 C3 C4 C5 . . . . -175.2(2) ?
C12 N1 C5 C51 . . . . 78.2(4) ?
N2 N1 C5 C51 . . . . -113.9(3) ?
C12 N1 C5 C4 . . . . -161.8(3) ?
N2 N1 C5 C4 . . . . 6.1(3) ?
C3 C4 C5 N1 . . . . -7.3(3) ?
C3 C4 C5 C51 . . . . 114.4(2) ?
N2 N1 C12 N13 . . . . -178.5(3) ?
C5 N1 C12 N13 . . . . -11.2(5) ?
N2 N1 C12 S11 . . . . 2.5(4) ?
C5 N1 C12 S11 . . . . 169.8(2) ?
C15 S11 C12 N13 . . . . -1.3(2) ?
C15 S11 C12 N1 . . . . 177.9(3) ?
N1 C12 N13 C14 . . . . -178.1(3) ?
S11 C12 N13 C14 . . . . 1.0(3) ?
C12 N13 C14 C15 . . . . -0.2(4) ?
C12 N13 C14 C141 . . . . 178.7(2) ?
N13 C14 C15 S11 . . . . -0.8(3) ?
C141 C14 C15 S11 . . . . -179.5(2) ?
C12 S11 C15 C14 . . . . 1.1(2) ?
C15 C14 C141 C142 . . . . -174.7(3) ?
N13 C14 C141 C142 . . . . 6.6(4) ?
C15 C14 C141 C146 . . . . 6.3(5) ?
N13 C14 C141 C146 . . . . -172.4(3) ?
C146 C141 C142 C143 . . . . 1.1(5) ?
C14 C141 C142 C143 . . . . -177.9(3) ?
C141 C142 C143 C144 . . . . -0.8(5) ?
C142 C143 C144 C145 . . . . -0.1(6) ?
C143 C144 C145 C146 . . . . 0.8(6) ?
C144 C145 C146 C141 . . . . -0.5(5) ?
C142 C141 C146 C145 . . . . -0.4(5) ?
C14 C141 C146 C145 . . . . 178.5(3) ?
N2 C3 C31 C36 . . . . -172.2(2) ?
C4 C3 C31 C36 . . . . 10.5(4) ?
N2 C3 C31 C32 . . . . 9.5(4) ?
C4 C3 C31 C32 . . . . -167.9(3) ?
C36 C31 C32 C33 . . . . -0.4(4) ?
C3 C31 C32 C33 . . . . 178.0(3) ?
C31 C32 C33 C34 . . . . 0.8(4) ?
C32 C33 C34 O34 . . . . -179.4(3) ?
C32 C33 C34 C35 . . . . -0.1(4) ?
O34 C34 C35 C36 . . . . 178.2(3) ?
C33 C34 C35 C36 . . . . -1.0(4) ?
C34 C35 C36 C31 . . . . 1.5(4) ?
C32 C31 C36 C35 . . . . -0.7(4) ?
C3 C31 C36 C35 . . . . -179.1(2) ?
C35 C34 O34 C37 . . . . -0.6(4) ?
C33 C34 O34 C37 . . . . 178.6(3) ?
C34 O34 C37 C38 . . . . -174.0(3) ?
N1 C5 C51 C56 . . . . 16.6(4) ?
C4 C5 C51 C56 . . . . -97.0(3) ?
N1 C5 C51 C52 . . . . -167.0(2) ?
C4 C5 C51 C52 . . . . 79.4(3) ?
C56 C51 C52 C53 . . . . -1.4(4) ?
C5 C51 C52 C53 . . . . -178.0(3) ?
C51 C52 C53 C54 . . . . -1.2(4) ?
C52 C53 C54 O54 . . . . -176.3(3) ?
C52 C53 C54 C55 . . . . 2.7(4) ?
O54 C54 C55 C56 . . . . 177.2(3) ?
C53 C54 C55 C56 . . . . -1.7(4) ?
C52 C51 C56 C55 . . . . 2.5(4) ?
C5 C51 C56 C55 . . . . 178.9(3) ?
C54 C55 C56 C51 . . . . -1.0(4) ?
C55 C54 O54 C57 . . . . -21.0(5) ?
C53 C54 O54 C57 . . . . 157.9(3) ?

_cod_database_fobs_code 2243914
