#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/74/2017467.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_2017467
loop_
_publ_author_name
'Quiroga, Jairo'
'Portilla, Jaime'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;A simple hydrogen-bonded chain in
 (3Z)-3-{1-[(5-phenyl-1H-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3H)-one,
 and a hydrogen-bonded ribbon of centrosymmetric rings in the self-assembled
 adduct
 (3Z)-3-{1-[(5-methyl-1H-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3H)-one--6-(2-hydroxyethyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
 (1/1)
;
_journal_coeditor_code           FA3210
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o25
_journal_page_last               o28
_journal_paper_doi               10.1107/S0108270109052846
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H13 N3 O2 , C10 H13 N3 O2'
_chemical_formula_moiety         'C10 H13 N3 O2 , C10 H13 N3 O2'
_chemical_formula_sum            'C20 H26 N6 O4'
_chemical_formula_weight         414.46
_chemical_name_systematic
;
(3Z)-3-{1-[(5-methyl-1H-pyrazol-3-yl)amino]ethylidene}-4,5-
dihydrofuran-2(3H)-one--6-(2-hydroxyethyl)-2,5-
dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.999(14)
_cell_angle_beta                 99.785(12)
_cell_angle_gamma                99.172(15)
_cell_formula_units_Z            2
_cell_length_a                   8.0402(11)
_cell_length_b                   8.2025(17)
_cell_length_c                   15.348(3)
_cell_measurement_reflns_used    3857
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.71
_cell_volume                     982.7(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21688
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0572P)²+0.4084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2739
_reflns_number_total             3857
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3210.cif
_cod_data_source_block           II
_cod_database_code               2017467
_cod_database_fobs_code          2017467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N N11 0.9005(2) 0.1184(2) 0.36250(10) 0.0249(4) Uani d . 1 . .
C C12 1.0571(3) 0.0890(2) 0.36009(13) 0.0244(4) Uani d . 1 . .
C C13 1.1747(3) 0.1491(2) 0.43683(13) 0.0249(4) Uani d . 1 . .
H H13 1.2929 0.1414 0.4499 0.030 Uiso calc R 1 . .
C C13A 1.0813(2) 0.2210(2) 0.48849(12) 0.0217(4) Uani d . 1 . .
N N14 1.1170(2) 0.30378(19) 0.56890(10) 0.0231(4) Uani d . 1 . .
H H14 1.2225 0.3127 0.5982 0.028 Uiso d R 1 . .
C C15 0.9955(2) 0.3690(2) 0.60250(12) 0.0223(4) Uani d . 1 . .
C C16 0.8319(2) 0.3509(2) 0.55720(13) 0.0237(4) Uani d . 1 . .
C C17 0.7841(2) 0.2612(2) 0.47338(13) 0.0236(4) Uani d . 1 . .
N N17A 0.9174(2) 0.20143(19) 0.44295(10) 0.0217(4) Uani d . 1 . .
C C121 1.0913(3) 0.0033(3) 0.28026(13) 0.0310(5) Uani d . 1 . .
H H12A 0.9833 -0.0341 0.2393 0.046 Uiso calc R 1 . .
H H12B 1.1455 -0.0924 0.2974 0.046 Uiso calc R 1 . .
H H12C 1.1679 0.0796 0.2512 0.046 Uiso calc R 1 . .
C C151 1.0544(3) 0.4591(3) 0.69134(13) 0.0275(5) Uani d . 1 . .
H H15A 1.1753 0.4528 0.7120 0.041 Uiso calc R 1 . .
H H15B 0.9859 0.4085 0.7334 0.041 Uiso calc R 1 . .
H H15C 1.0407 0.5753 0.6869 0.041 Uiso calc R 1 . .
C C161 0.6935(2) 0.4238(3) 0.59071(13) 0.0256(5) Uani d . 1 . .
H H16A 0.6182 0.4613 0.5401 0.031 Uiso calc R 1 . .
H H16B 0.7460 0.5218 0.6313 0.031 Uiso calc R 1 . .
C C162 0.5871(2) 0.3018(3) 0.63883(14) 0.0258(5) Uani d . 1 . .
H H16C 0.5456 0.1986 0.6007 0.031 Uiso calc R 1 . .
H H16D 0.6597 0.2742 0.6933 0.031 Uiso calc R 1 . .
O O16 0.44467(16) 0.36457(17) 0.66201(9) 0.0270(3) Uani d . 1 . .
H H16 0.4797 0.4536 0.6957 0.041 Uiso d R 1 . .
O O17 0.64014(17) 0.23687(19) 0.42772(9) 0.0319(4) Uani d . 1 . .
O O21 0.92873(18) 0.16357(17) 0.97582(9) 0.0295(3) Uani d . 1 . .
C C22 0.8563(2) 0.2870(2) 0.93740(14) 0.0243(4) Uani d . 1 . .
C C23 0.8047(2) 0.3886(2) 1.00196(13) 0.0235(4) Uani d . 1 . .
C C24 0.8599(3) 0.3285(3) 1.09152(13) 0.0264(5) Uani d . 1 . .
H H24A 0.7641 0.3109 1.1249 0.032 Uiso calc R 1 . .
H H24B 0.9563 0.4070 1.1266 0.032 Uiso calc R 1 . .
C C25 0.9152(3) 0.1659(3) 1.06832(14) 0.0311(5) Uani d . 1 . .
H H25A 1.0269 0.1577 1.1051 0.037 Uiso calc R 1 . .
H H25B 0.8296 0.0714 1.0793 0.037 Uiso calc R 1 . .
O O22 0.84505(18) 0.29913(17) 0.85764(9) 0.0285(3) Uani d . 1 . .
C C26 0.7314(2) 0.5236(2) 0.98163(13) 0.0233(4) Uani d . 1 . .
C C261 0.6909(3) 0.6317(3) 1.05154(13) 0.0282(5) Uani d . 1 . .
H H26A 0.6896 0.5724 1.1058 0.042 Uiso calc R 1 . .
H H26B 0.5783 0.6625 1.0318 0.042 Uiso calc R 1 . .
H H26C 0.7780 0.7318 1.0633 0.042 Uiso calc R 1 . .
N N27 0.6965(2) 0.5611(2) 0.89575(11) 0.0253(4) Uani d . 1 . .
H H27 0.7340 0.4987 0.8582 0.030 Uiso calc R 1 . .
N N31 0.4713(2) 0.7896(2) 0.75191(11) 0.0263(4) Uani d . 1 . .
H H31 0.4145 0.8030 0.6991 0.032 Uiso calc R 1 . .
N N32 0.5371(2) 0.6517(2) 0.77339(11) 0.0266(4) Uani d . 1 . .
C C33 0.6110(2) 0.6823(2) 0.85791(13) 0.0236(4) Uani d . 1 . .
C C34 0.5931(2) 0.8381(2) 0.88960(13) 0.0248(4) Uani d . 1 . .
H H34 0.6351 0.8887 0.9475 0.030 Uiso calc R 1 . .
C C35 0.5016(2) 0.9032(2) 0.81927(13) 0.0247(4) Uani d . 1 . .
C C351 0.4410(3) 1.0634(3) 0.81029(15) 0.0313(5) Uani d . 1 . .
H H35A 0.3677 1.0630 0.7523 0.047 Uiso calc R 1 . .
H H35B 0.5395 1.1528 0.8155 0.047 Uiso calc R 1 . .
H H35C 0.3754 1.0808 0.8571 0.047 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'
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 N11 N17A . . 103.52(16) ?
N11 C12 C13 . . 113.19(17) ?
N11 C12 C121 . . 119.53(18) ?
C13 C12 C121 . . 127.27(18) ?
C13A C13 C12 . . 104.29(17) ?
C13A C13 H13 . . 127.9 ?
C12 C13 H13 . . 127.9 ?
N14 C13A C13 . . 134.67(18) ?
N14 C13A N17A . . 118.01(16) ?
C13 C13A N17A . . 107.31(17) ?
C13A N14 C15 . . 121.18(16) ?
C13A N14 H14 . . 117.0 ?
C15 N14 H14 . . 121.8 ?
N14 C15 C16 . . 121.14(18) ?
N14 C15 C151 . . 115.15(17) ?
C16 C15 C151 . . 123.71(18) ?
C15 C16 C17 . . 120.70(18) ?
C15 C16 C161 . . 123.19(18) ?
C17 C16 C161 . . 116.11(17) ?
O17 C17 N17A . . 119.91(18) ?
O17 C17 C16 . . 125.70(18) ?
N17A C17 C16 . . 114.38(17) ?
N11 N17A C13A . . 111.70(15) ?
N11 N17A C17 . . 123.74(16) ?
C13A N17A C17 . . 124.54(16) ?
C12 C121 H12A . . 109.5 ?
C12 C121 H12B . . 109.5 ?
H12A C121 H12B . . 109.5 ?
C12 C121 H12C . . 109.5 ?
H12A C121 H12C . . 109.5 ?
H12B C121 H12C . . 109.5 ?
C15 C151 H15A . . 109.5 ?
C15 C151 H15B . . 109.5 ?
H15A C151 H15B . . 109.5 ?
C15 C151 H15C . . 109.5 ?
H15A C151 H15C . . 109.5 ?
H15B C151 H15C . . 109.5 ?
C16 C161 C162 . . 112.21(16) ?
C16 C161 H16A . . 109.2 ?
C162 C161 H16A . . 109.2 ?
C16 C161 H16B . . 109.2 ?
C162 C161 H16B . . 109.2 ?
H16A C161 H16B . . 107.9 ?
O16 C162 C161 . . 112.20(16) ?
O16 C162 H16C . . 109.2 ?
C161 C162 H16C . . 109.2 ?
O16 C162 H16D . . 109.2 ?
C161 C162 H16D . . 109.2 ?
H16C C162 H16D . . 107.9 ?
C162 O16 H16 . . 109.8 ?
C22 O21 C25 . . 109.65(15) ?
O22 C22 O21 . . 119.58(18) ?
O22 C22 C23 . . 129.65(18) ?
O21 C22 C23 . . 110.76(17) ?
C26 C23 C22 . . 123.07(18) ?
C26 C23 C24 . . 128.30(18) ?
C22 C23 C24 . . 108.40(17) ?
C23 C24 C25 . . 102.06(16) ?
C23 C24 H24A . . 111.4 ?
C25 C24 H24A . . 111.4 ?
C23 C24 H24B . . 111.4 ?
C25 C24 H24B . . 111.4 ?
H24A C24 H24B . . 109.2 ?
O21 C25 C24 . . 107.28(16) ?
O21 C25 H25A . . 110.3 ?
C24 C25 H25A . . 110.3 ?
O21 C25 H25B . . 110.3 ?
C24 C25 H25B . . 110.3 ?
H25A C25 H25B . . 108.5 ?
C23 C26 N27 . . 119.41(18) ?
C23 C26 C261 . . 121.15(18) ?
N27 C26 C261 . . 119.43(17) ?
C26 C261 H26A . . 109.5 ?
C26 C261 H26B . . 109.5 ?
H26A C261 H26B . . 109.5 ?
C26 C261 H26C . . 109.5 ?
H26A C261 H26C . . 109.5 ?
H26B C261 H26C . . 109.5 ?
C26 N27 C33 . . 130.19(17) ?
C26 N27 H27 . . 114.9 ?
C33 N27 H27 . . 114.9 ?
C35 N31 N32 . . 112.72(16) ?
C35 N31 H31 . . 123.6 ?
N32 N31 H31 . . 123.6 ?
C33 N32 N31 . . 104.27(16) ?
N32 C33 N27 . . 116.05(18) ?
N32 C33 C34 . . 111.33(18) ?
N27 C33 C34 . . 132.52(18) ?
C35 C34 C33 . . 105.15(18) ?
C35 C34 H34 . . 127.4 ?
C33 C34 H34 . . 127.4 ?
N31 C35 C34 . . 106.53(17) ?
N31 C35 C351 . . 121.70(18) ?
C34 C35 C351 . . 131.77(19) ?
C35 C351 H35A . . 109.5 ?
C35 C351 H35B . . 109.5 ?
H35A C351 H35B . . 109.5 ?
C35 C351 H35C . . 109.5 ?
H35A C351 H35C . . 109.5 ?
H35B C351 H35C . . 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
N11 C12 . 1.325(2) y
C12 C13 . 1.399(3) y
C12 C121 . 1.479(3) ?
C13 C13A . 1.361(3) y
C13 H13 . 0.9500 ?
C13A N14 . 1.351(2) y
N14 C15 . 1.351(2) y
N14 H14 . 0.8800 ?
C15 C16 . 1.362(3) y
C15 C151 . 1.493(3) ?
C16 C17 . 1.422(3) y
C16 C161 . 1.499(3) ?
C17 N17A . 1.389(2) y
N17A N11 . 1.364(2) y
C13A N17A . 1.365(2) y
C17 O17 . 1.229(2) y
C121 H12A . 0.9800 ?
C121 H12B . 0.9800 ?
C121 H12C . 0.9800 ?
C151 H15A . 0.9800 ?
C151 H15B . 0.9800 ?
C151 H15C . 0.9800 ?
C161 C162 . 1.508(3) ?
C161 H16A . 0.9900 ?
C161 H16B . 0.9900 ?
C162 O16 . 1.420(2) ?
C162 H16C . 0.9900 ?
C162 H16D . 0.9900 ?
O16 H16 . 0.8600 ?
O21 C22 . 1.351(2) ?
O21 C25 . 1.442(2) ?
C22 O22 . 1.221(2) y
C22 C23 . 1.429(3) y
C23 C26 . 1.356(3) y
C23 C24 . 1.496(3) ?
C24 C25 . 1.521(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 N27 . 1.357(2) y
C26 C261 . 1.479(3) ?
C261 H26A . 0.9800 ?
C261 H26B . 0.9800 ?
C261 H26C . 0.9800 ?
N27 C33 . 1.386(2) y
N27 H27 . 0.8800 ?
N31 N32 . 1.351(2) y
N31 H31 . 0.8800 ?
N32 C33 . 1.329(3) y
C33 C34 . 1.389(3) y
C34 C35 . 1.374(3) y
C35 N31 . 1.331(3) y
C34 H34 . 0.9500 ?
C35 C351 . 1.476(3) ?
C351 H35A . 0.9800 ?
C351 H35B . 0.9800 ?
C351 H35C . 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
O16 H16 N32 . 0.86 1.93 2.784(2) 175 y
N27 H27 O22 . 0.88 1.99 2.712(2) 139 y
N14 H14 O16 1_655 0.88 1.86 2.736(2) 172 y
N31 H31 O17 2_666 0.88 1.93 2.740(2) 153 y
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
N17A N11 C12 C13 . . . . 0.5(2) ?
N17A N11 C12 C121 . . . . -178.29(17) ?
N11 C12 C13 C13A . . . . -0.6(2) ?
C121 C12 C13 C13A . . . . 178.13(19) ?
C12 C13 C13A N14 . . . . -178.4(2) ?
C12 C13 C13A N17A . . . . 0.3(2) ?
C13 C13A N14 C15 . . . . 177.0(2) ?
N17A C13A N14 C15 . . . . -1.7(3) ?
C13A N14 C15 C16 . . . . 1.3(3) ?
C13A N14 C15 C151 . . . . -179.10(17) ?
N14 C15 C16 C17 . . . . 0.6(3) ?
C151 C15 C16 C17 . . . . -178.99(18) ?
N14 C15 C16 C161 . . . . -178.69(17) ?
C151 C15 C16 C161 . . . . 1.7(3) ?
C15 C16 C17 O17 . . . . 179.45(19) ?
C161 C16 C17 O17 . . . . -1.2(3) ?
C15 C16 C17 N17A . . . . -1.9(3) ?
C161 C16 C17 N17A . . . . 177.45(16) ?
C12 N11 N17A C13A . . . . -0.3(2) ?
C12 N11 N17A C17 . . . . 178.48(17) ?
N14 C13A N17A N11 . . . . 178.95(16) ?
C13 C13A N17A N11 . . . . -0.1(2) ?
N14 C13A N17A C17 . . . . 0.2(3) ?
C13 C13A N17A C17 . . . . -178.79(17) ?
O17 C17 N17A N11 . . . . 1.7(3) ?
C16 C17 N17A N11 . . . . -177.07(16) ?
O17 C17 N17A C13A . . . . -179.74(18) ?
C16 C17 N17A C13A . . . . 1.5(3) ?
C15 C16 C161 C162 . . . . -95.4(2) ?
C17 C16 C161 C162 . . . . 85.3(2) ?
C16 C161 C162 O16 . . . . -173.50(16) ?
C25 O21 C22 O22 . . . . -175.33(18) ?
C25 O21 C22 C23 . . . . 5.5(2) ?
O22 C22 C23 C26 . . . . -0.5(3) ?
O21 C22 C23 C26 . . . . 178.64(18) ?
O22 C22 C23 C24 . . . . -175.4(2) ?
O21 C22 C23 C24 . . . . 3.7(2) ?
C26 C23 C24 C25 . . . . 174.9(2) ?
C22 C23 C24 C25 . . . . -10.4(2) ?
C22 O21 C25 C24 . . . . -12.2(2) ?
C23 C24 C25 O21 . . . . 13.5(2) ?
C22 C23 C26 N27 . . . . 3.5(3) ?
C24 C23 C26 N27 . . . . 177.42(18) ?
C22 C23 C26 C261 . . . . -175.78(18) ?
C24 C23 C26 C261 . . . . -1.8(3) ?
C23 C26 N27 C33 . . . . 174.17(19) ?
C261 C26 N27 C33 . . . . -6.5(3) ?
C35 N31 N32 C33 . . . . 0.1(2) ?
N31 N32 C33 N27 . . . . -177.14(16) ?
N31 N32 C33 C34 . . . . -0.3(2) ?
C26 N27 C33 N32 . . . . -154.14(19) ?
C26 N27 C33 C34 . . . . 29.9(3) ?
N32 C33 C34 C35 . . . . 0.4(2) ?
N27 C33 C34 C35 . . . . 176.6(2) ?
N32 N31 C35 C34 . . . . 0.2(2) ?
N32 N31 C35 C351 . . . . -179.95(17) ?
C33 C34 C35 N31 . . . . -0.3(2) ?
C33 C34 C35 C351 . . . . 179.8(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654208
