#------------------------------------------------------------------------------
#$Date: 2021-09-11 05:08:49 +0300 (Sat, 11 Sep 2021) $
#$Revision: 269102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243915.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_2243915
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          'C29 H25 N3 O2 S'
_chemical_formula_moiety         'C29 H25 N3 O2 S'
_chemical_formula_sum            'C29 H25 N3 O2 S'
_chemical_formula_weight         479.58
_chemical_name_systematic
(RS)-5-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)thiazol-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                 116.401(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5634(17)
_cell_length_b                   17.7250(19)
_cell_length_c                   9.4032(11)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.628
_cell_measurement_theta_min      2.470
_cell_volume                     2472.7(5)
_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 0.992
_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  0.0576
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40416
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         3.337
_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    0.163
_exptl_absorpt_correction_T_max  0.976
_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    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details
;
Flack x determined using 1613 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0418
_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)+(0.0501P)²+0.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3802
_reflns_number_total             5578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl5017sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243915
_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   0.971
_shelx_estimated_absorpt_t_max   0.976
_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 0.3744(3) 0.29841(18) 0.5726(4) 0.0839(9) Uani d 1 . .
N N2 0.4454(2) 0.30917(17) 0.5355(4) 0.0737(8) Uani d 1 . .
C C3 0.5038(3) 0.25572(19) 0.6007(4) 0.0669(9) Uani d 1 . .
C C4 0.4776(3) 0.2029(2) 0.6985(5) 0.0865(12) Uani d 1 . .
H H4A 0.5215 0.2044 0.8093 0.104 Uiso calc 1 . .
H H4B 0.4725 0.1515 0.6600 0.104 Uiso calc 1 . .
C C5 0.3853(3) 0.2328(2) 0.6773(5) 0.0756(10) Uani d 1 . .
H H5 0.3904 0.2505 0.7797 0.091 Uiso calc 1 . .
S S11 0.32183(9) 0.44056(5) 0.46246(13) 0.0854(3) Uani d 1 . .
C C12 0.3157(3) 0.35575(19) 0.5522(5) 0.0724(10) Uani d 1 . .
N N13 0.2519(2) 0.35085(16) 0.5945(4) 0.0747(9) Uani d 1 . .
C C14 0.1990(3) 0.41597(19) 0.5524(4) 0.0709(11) Uani d 1 . .
C C15 0.2266(3) 0.4692(2) 0.4798(5) 0.0824(12) Uani d 1 . .
H H15 0.1979 0.5153 0.4437 0.099 Uiso calc 1 . .
C C141 0.1221(3) 0.4193(2) 0.5878(4) 0.0713(10) Uani d 1 . .
C C142 0.1041(3) 0.3605(2) 0.6669(5) 0.0872(12) Uani d 1 . .
H H142 0.1428 0.3192 0.6997 0.105 Uiso calc 1 . .
C C143 0.0302(4) 0.3619(3) 0.6979(6) 0.0973(14) Uani d 1 . .
H H143 0.0210 0.3216 0.7523 0.117 Uiso calc 1 . .
C C144 -0.0303(3) 0.4203(3) 0.6517(5) 0.0905(13) Uani d 1 . .
C C145 -0.0122(4) 0.4792(3) 0.5748(6) 0.0996(16) Uani d 1 . .
H H145 -0.0509 0.5205 0.5439 0.120 Uiso calc 1 . .
C C146 0.0608(4) 0.4798(2) 0.5416(6) 0.0942(14) Uani d 1 . .
H H146 0.0697 0.5206 0.4881 0.113 Uiso calc 1 . .
C C147 -0.1117(4) 0.4210(4) 0.6812(8) 0.126(2) Uani d 1 . .
H H14A -0.0998 0.4509 0.7735 0.190 Uiso calc 1 . .
H H14B -0.1260 0.3703 0.6981 0.190 Uiso calc 1 . .
H H14C -0.1616 0.4422 0.5909 0.190 Uiso calc 1 . .
C C31 0.5854(2) 0.2478(2) 0.5802(4) 0.0656(9) Uani d 1 . .
C C32 0.6106(3) 0.3016(2) 0.4991(4) 0.0738(10) Uani d 1 . .
H H32 0.5744 0.3438 0.4569 0.089 Uiso calc 1 . .
C C33 0.6869(3) 0.2937(2) 0.4803(5) 0.0773(11) Uani d 1 . .
H H33 0.7023 0.3303 0.4258 0.093 Uiso calc 1 . .
C C34 0.7425(3) 0.2308(2) 0.5428(4) 0.0717(10) Uani d 1 . .
C C35 0.7184(3) 0.1771(2) 0.6216(5) 0.0769(11) Uani d 1 . .
H H35 0.7544 0.1347 0.6621 0.092 Uiso calc 1 . .
C C36 0.6411(3) 0.1854(2) 0.6415(5) 0.0751(10) Uani d 1 . .
H H36 0.6261 0.1488 0.6966 0.090 Uiso calc 1 . .
O O34 0.8184(2) 0.22817(16) 0.5206(3) 0.0846(8) Uani d 1 . .
C C37 0.8746(3) 0.1632(3) 0.5821(7) 0.1023(15) Uani d 1 . .
H H37A 0.8416 0.1183 0.5288 0.123 Uiso calc 1 . .
H H37B 0.8916 0.1582 0.6946 0.123 Uiso calc 1 . .
C C38 0.9547(4) 0.1703(3) 0.5582(6) 0.0952(14) Uani d 1 . .
C C39 1.0224(5) 0.1735(3) 0.5477(7) 0.1132(18) Uani d 1 . .
H H39 1.0762 0.1761 0.5393 0.136 Uiso calc 1 . .
C C51 0.3113(2) 0.17528(19) 0.6090(4) 0.0651(9) Uani d 1 . .
C C52 0.2983(3) 0.1276(2) 0.7136(5) 0.0749(10) Uani d 1 . .
H H52 0.3335 0.1335 0.8222 0.090 Uiso calc 1 . .
C C53 0.2344(3) 0.0719(3) 0.6598(5) 0.0817(11) Uani d 1 . .
H H53 0.2273 0.0402 0.7322 0.098 Uiso calc 1 . .
C C54 0.1803(3) 0.0622(2) 0.4989(5) 0.0739(10) Uani d 1 . .
C C55 0.1924(3) 0.1084(2) 0.3941(5) 0.0832(12) Uani d 1 . .
H H155 0.1568 0.1025 0.2856 0.100 Uiso calc 1 . .
C C56 0.2579(3) 0.1643(2) 0.4491(5) 0.0789(11) Uani d 1 . .
H H56 0.2660 0.1950 0.3762 0.095 Uiso calc 1 . .
O O54 0.1169(2) 0.00585(18) 0.4582(4) 0.1059(11) Uani d 1 . .
C C57 0.0440(4) 0.0079(3) 0.3046(7) 0.1147(17) Uani d 1 . .
H H57A 0.0655 -0.0025 0.2272 0.172 Uiso calc 1 . .
H H57B 0.0167 0.0570 0.2854 0.172 Uiso calc 1 . .
H H57C 0.0002 -0.0294 0.2969 0.172 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(3) ?
C12 N1 C5 . . 123.3(3) ?
N2 N1 C5 . . 114.2(3) ?
C3 N2 N1 . . 108.6(3) ?
N2 C3 C31 . . 123.3(3) ?
N2 C3 C4 . . 112.7(4) ?
C31 C3 C4 . . 124.0(3) ?
C3 C4 C5 . . 104.2(3) ?
C3 C4 H4A . . 110.9 ?
C5 C4 H4A . . 110.9 ?
C3 C4 H4B . . 110.9 ?
C5 C4 H4B . . 110.9 ?
H4A C4 H4B . . 108.9 ?
N1 C5 C51 . . 114.4(3) ?
N1 C5 C4 . . 100.2(3) ?
C51 C5 C4 . . 113.3(3) ?
N1 C5 H5 . . 109.5 ?
C51 C5 H5 . . 109.5 ?
C4 C5 H5 . . 109.5 ?
C15 S11 C12 . . 87.5(2) ?
N13 C12 N1 . . 122.6(3) ?
N13 C12 S11 . . 116.0(3) ?
N1 C12 S11 . . 121.3(3) ?
C12 N13 C14 . . 110.8(3) ?
C15 C14 N13 . . 114.0(4) ?
C15 C14 C141 . . 127.8(4) ?
N13 C14 C141 . . 118.2(3) ?
C14 C15 S11 . . 111.6(3) ?
C14 C15 H15 . . 124.2 ?
S11 C15 H15 . . 124.2 ?
C142 C141 C146 . . 116.1(4) ?
C142 C141 C14 . . 120.7(3) ?
C146 C141 C14 . . 123.1(4) ?
C143 C142 C141 . . 121.5(4) ?
C143 C142 H142 . . 119.3 ?
C141 C142 H142 . . 119.3 ?
C144 C143 C142 . . 122.6(5) ?
C144 C143 H143 . . 118.7 ?
C142 C143 H143 . . 118.7 ?
C143 C144 C145 . . 116.1(5) ?
C143 C144 C147 . . 122.7(6) ?
C145 C144 C147 . . 121.2(5) ?
C146 C145 C144 . . 122.9(4) ?
C146 C145 H145 . . 118.5 ?
C144 C145 H145 . . 118.5 ?
C145 C146 C141 . . 120.7(5) ?
C145 C146 H146 . . 119.6 ?
C141 C146 H146 . . 119.6 ?
C144 C147 H14A . . 109.5 ?
C144 C147 H14B . . 109.5 ?
H14A C147 H14B . . 109.5 ?
C144 C147 H14C . . 109.5 ?
H14A C147 H14C . . 109.5 ?
H14B C147 H14C . . 109.5 ?
C36 C31 C32 . . 117.7(4) ?
C36 C31 C3 . . 120.4(3) ?
C32 C31 C3 . . 121.9(3) ?
C33 C32 C31 . . 121.5(3) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C32 C33 C34 . . 120.2(4) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
O34 C34 C35 . . 124.7(3) ?
O34 C34 C33 . . 116.2(4) ?
C35 C34 C33 . . 119.1(4) ?
C34 C35 C36 . . 120.6(3) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C31 . . 120.8(4) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C34 O34 C37 . . 116.3(3) ?
O34 C37 C38 . . 110.1(4) ?
O34 C37 H37A . . 109.6 ?
C38 C37 H37A . . 109.6 ?
O34 C37 H37B . . 109.6 ?
C38 C37 H37B . . 109.6 ?
H37A C37 H37B . . 108.2 ?
C39 C38 C37 . . 175.7(5) ?
C38 C39 H39 . . 180.0 ?
C56 C51 C52 . . 117.5(4) ?
C56 C51 C5 . . 124.6(3) ?
C52 C51 C5 . . 117.8(3) ?
C53 C52 C51 . . 121.1(4) ?
C53 C52 H52 . . 119.4 ?
C51 C52 H52 . . 119.4 ?
C52 C53 C54 . . 120.8(4) ?
C52 C53 H53 . . 119.6 ?
C54 C53 H53 . . 119.6 ?
C55 C54 O54 . . 125.1(4) ?
C55 C54 C53 . . 118.9(4) ?
O54 C54 C53 . . 116.0(4) ?
C54 C55 C56 . . 120.1(4) ?
C54 C55 H155 . . 119.9 ?
C56 C55 H155 . . 119.9 ?
C51 C56 C55 . . 121.6(4) ?
C51 C56 H56 . . 119.2 ?
C55 C56 H56 . . 119.2 ?
C54 O54 C57 . . 117.8(4) ?
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 . 1.359(5) ?
N1 N2 . 1.381(5) ?
N1 C5 . 1.482(5) ?
N2 C3 . 1.297(5) ?
C3 C31 . 1.454(5) ?
C3 C4 . 1.505(6) ?
C4 C5 . 1.544(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C51 . 1.501(5) ?
C5 H5 . 0.9800 ?
S11 C15 . 1.732(5) ?
S11 C12 . 1.749(4) ?
C12 N13 . 1.287(5) ?
N13 C14 . 1.396(5) ?
C14 C15 . 1.357(6) ?
C14 C141 . 1.454(6) ?
C15 H15 . 0.9300 ?
C141 C142 . 1.388(6) ?
C141 C146 . 1.406(6) ?
C142 C143 . 1.379(6) ?
C142 H142 . 0.9300 ?
C143 C144 . 1.371(7) ?
C143 H143 . 0.9300 ?
C144 C145 . 1.377(8) ?
C144 C147 . 1.492(8) ?
C145 C146 . 1.376(7) ?
C145 H145 . 0.9300 ?
C146 H146 . 0.9300 ?
C147 H14A . 0.9600 ?
C147 H14B . 0.9600 ?
C147 H14C . 0.9600 ?
C31 C36 . 1.391(5) ?
C31 C32 . 1.396(5) ?
C32 C33 . 1.359(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.399(5) ?
C33 H33 . 0.9300 ?
C34 O34 . 1.364(5) ?
C34 C35 . 1.369(6) ?
C35 C36 . 1.382(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
O34 C37 . 1.431(5) ?
C37 C38 . 1.447(7) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.169(8) ?
C39 H39 . 0.9300 ?
C51 C56 . 1.378(5) ?
C51 C52 . 1.384(5) ?
C52 C53 . 1.369(6) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.384(6) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.364(6) ?
C54 O54 . 1.374(5) ?
C55 C56 . 1.387(6) ?
C55 H155 . 0.9300 ?
C56 H56 . 0.9300 ?
O54 C57 . 1.412(7) ?
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
C142 H142 N13 . 0.93 2.48 2.823(6) 102 no
C35 H35 S11 4_555 0.93 2.86 3.560(4) 133 no
C39 H39 Cg2 1_655 0.93 2.93 3.802(5) 156 no
C56 H56 Cg1 4_454 0.93 2.92 3.689(3) 141 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 . . . . 163.9(3) ?
C5 N1 N2 C3 . . . . 1.9(4) ?
N1 N2 C3 C31 . . . . 177.2(3) ?
N1 N2 C3 C4 . . . . -2.4(5) ?
N2 C3 C4 C5 . . . . 2.0(5) ?
C31 C3 C4 C5 . . . . -177.7(3) ?
C12 N1 C5 C51 . . . . 76.7(5) ?
N2 N1 C5 C51 . . . . -122.1(4) ?
C12 N1 C5 C4 . . . . -161.9(4) ?
N2 N1 C5 C4 . . . . -0.6(4) ?
C3 C4 C5 N1 . . . . -0.7(4) ?
C3 C4 C5 C51 . . . . 121.6(3) ?
N2 N1 C12 N13 . . . . -175.2(4) ?
C5 N1 C12 N13 . . . . -15.0(6) ?
N2 N1 C12 S11 . . . . 6.0(5) ?
C5 N1 C12 S11 . . . . 166.3(3) ?
C15 S11 C12 N13 . . . . -2.1(3) ?
C15 S11 C12 N1 . . . . 176.8(3) ?
N1 C12 N13 C14 . . . . -176.8(4) ?
S11 C12 N13 C14 . . . . 2.0(4) ?
C12 N13 C14 C15 . . . . -0.8(4) ?
C12 N13 C14 C141 . . . . 178.5(3) ?
N13 C14 C15 S11 . . . . -0.7(4) ?
C141 C14 C15 S11 . . . . -179.9(3) ?
C12 S11 C15 C14 . . . . 1.4(3) ?
C15 C14 C141 C142 . . . . -178.4(4) ?
N13 C14 C141 C142 . . . . 2.4(5) ?
C15 C14 C141 C146 . . . . 3.5(6) ?
N13 C14 C141 C146 . . . . -175.7(4) ?
C146 C141 C142 C143 . . . . -0.1(6) ?
C14 C141 C142 C143 . . . . -178.3(4) ?
C141 C142 C143 C144 . . . . 0.8(7) ?
C142 C143 C144 C145 . . . . -1.5(7) ?
C142 C143 C144 C147 . . . . 178.3(5) ?
C143 C144 C145 C146 . . . . 1.5(7) ?
C147 C144 C145 C146 . . . . -178.2(4) ?
C144 C145 C146 C141 . . . . -0.9(7) ?
C142 C141 C146 C145 . . . . 0.1(6) ?
C14 C141 C146 C145 . . . . 178.4(4) ?
N2 C3 C31 C36 . . . . -174.1(3) ?
C4 C3 C31 C36 . . . . 5.5(5) ?
N2 C3 C31 C32 . . . . 5.7(5) ?
C4 C3 C31 C32 . . . . -174.7(4) ?
C36 C31 C32 C33 . . . . -0.1(5) ?
C3 C31 C32 C33 . . . . -179.9(3) ?
C31 C32 C33 C34 . . . . 0.0(6) ?
C32 C33 C34 O34 . . . . -179.0(3) ?
C32 C33 C34 C35 . . . . 0.6(6) ?
O34 C34 C35 C36 . . . . 178.5(4) ?
C33 C34 C35 C36 . . . . -1.0(6) ?
C34 C35 C36 C31 . . . . 0.9(6) ?
C32 C31 C36 C35 . . . . -0.4(5) ?
C3 C31 C36 C35 . . . . 179.5(3) ?
C35 C34 O34 C37 . . . . 1.5(6) ?
C33 C34 O34 C37 . . . . -179.0(4) ?
C34 O34 C37 C38 . . . . -176.6(4) ?
N1 C5 C51 C56 . . . . 25.0(5) ?
C4 C5 C51 C56 . . . . -89.0(4) ?
N1 C5 C51 C52 . . . . -158.0(3) ?
C4 C5 C51 C52 . . . . 88.0(4) ?
C56 C51 C52 C53 . . . . -0.3(6) ?
C5 C51 C52 C53 . . . . -177.5(4) ?
C51 C52 C53 C54 . . . . -0.7(6) ?
C52 C53 C54 C55 . . . . 1.0(6) ?
C52 C53 C54 O54 . . . . -178.4(4) ?
O54 C54 C55 C56 . . . . 179.1(4) ?
C53 C54 C55 C56 . . . . -0.3(6) ?
C52 C51 C56 C55 . . . . 1.0(6) ?
C5 C51 C56 C55 . . . . 178.0(4) ?
C54 C55 C56 C51 . . . . -0.7(7) ?
C55 C54 O54 C57 . . . . -17.9(7) ?
C53 C54 O54 C57 . . . . 161.5(4) ?

_cod_database_fobs_code 2243915
