#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:30:11 +0300 (Fri, 05 May 2023) $
#$Revision: 283495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159049
loop_
_publ_author_name
'Uvarova, Ekaterina S.'
'Kutasevich, Anton V.'
'Lipatov, Egor S.'
'Mityanov, Vitaly S.'
_publ_section_title
;
 Assembly of isoxazol-5-one with 2-unsubstituted imidazole N-oxides
 and aldehydes.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              651
_journal_page_last               659
_journal_paper_doi               10.1039/d2ob02157a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C22 H21 N3 O3'
_chemical_formula_sum            'C22 H21 N3 O3'
_chemical_formula_weight         375.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.13780(10)
_cell_length_b                   24.1686(4)
_cell_length_c                   10.0882(2)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.33
_cell_volume                     1845.79(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         2.328
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.9456.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0421
_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)+(0.0514P)²+0.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             4899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02157a2.cif
_cod_data_source_block           uvar379
_cod_depositor_comments
'Adding full bibliography for 7159049--7159052.cif.'
_cod_database_code               7159049
_shelxl_version_number           2014/6
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O3(H3)
2.b Ternary CH refined with riding coordinates:
 C19(H19)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C10(H10), C12(H12), C1(H1), C7(H7), C9(H9), C6(H6), C8(H8),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.57934(11) 0.69922(3) 0.47185(9) 0.01860(19) Uani 1 1 d . . . . .
H3 H 0.6914 0.6737 0.5169 0.022 Uiso 1 1 d R U . . .
O2 O 0.95426(11) 0.56785(4) 0.70928(9) 0.01840(19) Uani 1 1 d . . . . .
O1 O 0.84556(12) 0.64473(4) 0.58407(10) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.43932(13) 0.66393(4) 0.42231(10) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.23644(13) 0.60598(4) 0.41394(10) 0.0141(2) Uani 1 1 d . . . . .
N3 N 0.89951(14) 0.52342(4) 0.77684(11) 0.0179(2) Uani 1 1 d . . . . .
C16 C 0.39339(15) 0.62659(5) 0.49999(12) 0.0135(2) Uani 1 1 d . . . . .
C13 C 0.73271(15) 0.53415(5) 0.75490(12) 0.0140(2) Uani 1 1 d . . . . .
C15 C 0.81578(16) 0.60307(5) 0.64994(12) 0.0159(2) Uani 1 1 d . . . . .
C11 C 0.50479(16) 0.66171(5) 0.74876(12) 0.0139(2) Uani 1 1 d . . . . .
C19 C 0.49628(15) 0.61156(5) 0.65277(12) 0.0130(2) Uani 1 1 d . . . . .
H19 H 0.4229 0.5834 0.6783 0.016 Uiso 1 1 calc R U . . .
C14 C 0.67045(15) 0.58351(5) 0.67646(12) 0.0135(2) Uani 1 1 d . . . . .
C18 C 0.18582(16) 0.63109(5) 0.28091(12) 0.0163(2) Uani 1 1 d . . . . .
C3 C 0.63643(15) 0.49335(5) 0.80829(12) 0.0142(2) Uani 1 1 d . . . . .
C4 C 0.47976(16) 0.46970(5) 0.71637(13) 0.0171(2) Uani 1 1 d . . . . .
H4 H 0.4307 0.4813 0.6198 0.021 Uiso 1 1 calc R U . . .
C2 C 0.70878(16) 0.47539(5) 0.94962(13) 0.0172(2) Uani 1 1 d . . . . .
H2 H 0.8162 0.4909 1.0127 0.021 Uiso 1 1 calc R U . . .
C10 C 0.66300(16) 0.68357(5) 0.84113(12) 0.0168(2) Uani 1 1 d . . . . .
H10 H 0.7717 0.6679 0.8452 0.020 Uiso 1 1 calc R U . . .
C17 C 0.31513(16) 0.66761(5) 0.28601(12) 0.0157(2) Uani 1 1 d . . . . .
C12 C 0.34601(17) 0.68495(5) 0.74516(13) 0.0185(2) Uani 1 1 d . . . . .
H12 H 0.2369 0.6698 0.6839 0.022 Uiso 1 1 calc R U . . .
C1 C 0.62357(17) 0.43478(5) 0.99791(13) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.6731 0.4226 1.0941 0.025 Uiso 1 1 calc R U . . .
C7 C 0.34649(18) 0.73011(5) 0.83050(14) 0.0224(3) Uani 1 1 d . . . . .
H7 H 0.2380 0.7460 0.8263 0.027 Uiso 1 1 calc R U . . .
C9 C 0.66338(18) 0.72841(5) 0.92801(13) 0.0203(3) Uani 1 1 d . . . . .
H9 H 0.7722 0.7429 0.9917 0.024 Uiso 1 1 calc R U . . .
C6 C 0.46660(18) 0.41185(5) 0.90668(14) 0.0214(3) Uani 1 1 d . . . . .
H6 H 0.4082 0.3844 0.9406 0.026 Uiso 1 1 calc R U . . .
C21 C 0.01552(17) 0.61921(6) 0.16307(14) 0.0233(3) Uani 1 1 d . . . . .
H21A H -0.0033 0.5791 0.1541 0.035 Uiso 1 1 calc R U . . .
H21B H 0.0188 0.6341 0.0737 0.035 Uiso 1 1 calc R U . . .
H21C H -0.0812 0.6366 0.1837 0.035 Uiso 1 1 calc R U . . .
C8 C 0.50539(19) 0.75198(5) 0.92183(13) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.5059 0.7830 0.9799 0.026 Uiso 1 1 calc R U . . .
C20 C 0.12257(16) 0.56915(5) 0.45768(13) 0.0195(3) Uani 1 1 d . . . . .
H20A H 0.1956 0.5457 0.5366 0.029 Uiso 1 1 calc R U . . .
H20B H 0.0536 0.5458 0.3771 0.029 Uiso 1 1 calc R U . . .
H20C H 0.0423 0.5913 0.4886 0.029 Uiso 1 1 calc R U . . .
C22 C 0.33654(18) 0.70622(5) 0.17926(13) 0.0212(3) Uani 1 1 d . . . . .
H22A H 0.3459 0.7442 0.2153 0.032 Uiso 1 1 calc R U . . .
H22B H 0.2340 0.7032 0.0901 0.032 Uiso 1 1 calc R U . . .
H22C H 0.4439 0.6967 0.1618 0.032 Uiso 1 1 calc R U . . .
C5 C 0.39493(17) 0.42906(5) 0.76562(14) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.2881 0.4131 0.7027 0.025 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 O3 H3 105.4 . . ?
C15 O2 N3 109.07(9) . . ?
C15 O1 H3 110.1 . . ?
O3 N2 C17 122.26(10) . . ?
C16 N2 O3 125.74(10) . . ?
C16 N2 C17 111.61(10) . . ?
C16 N1 C18 109.58(10) . . ?
C16 N1 C20 125.79(10) . . ?
C18 N1 C20 124.04(10) . . ?
C13 N3 O2 104.74(9) . . ?
N2 C16 N1 105.95(10) . . ?
N2 C16 C19 126.45(10) . . ?
N1 C16 C19 127.60(10) . . ?
N3 C13 C14 113.21(11) . . ?
N3 C13 C3 117.27(10) . . ?
C14 C13 C3 129.47(11) . . ?
O2 C15 C14 109.17(10) . . ?
O1 C15 O2 115.88(10) . . ?
O1 C15 C14 134.94(11) . . ?
C10 C11 C19 122.66(11) . . ?
C10 C11 C12 119.07(11) . . ?
C12 C11 C19 118.24(10) . . ?
C16 C19 C11 109.56(9) . . ?
C16 C19 H19 105.5 . . ?
C16 C19 C14 114.09(9) . . ?
C11 C19 H19 105.5 . . ?
C14 C19 C11 115.59(9) . . ?
C14 C19 H19 105.5 . . ?
C13 C14 C19 126.06(10) . . ?
C15 C14 C13 103.81(10) . . ?
C15 C14 C19 129.34(10) . . ?
N1 C18 C21 123.16(11) . . ?
C17 C18 N1 107.20(10) . . ?
C17 C18 C21 129.60(11) . . ?
C4 C3 C13 120.57(10) . . ?
C4 C3 C2 119.43(11) . . ?
C2 C3 C13 119.85(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.25(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.98(11) . . ?
C1 C2 H2 120.0 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.41(12) . . ?
C9 C10 H10 119.8 . . ?
N2 C17 C22 121.78(11) . . ?
C18 C17 N2 105.66(10) . . ?
C18 C17 C22 132.56(11) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 C11 120.49(12) . . ?
C7 C12 H12 119.8 . . ?
C2 C1 H1 119.8 . . ?
C6 C1 C2 120.43(12) . . ?
C6 C1 H1 119.8 . . ?
C12 C7 H7 120.0 . . ?
C8 C7 C12 120.05(12) . . ?
C8 C7 H7 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.22(12) . . ?
C8 C9 H9 119.9 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 119.90(12) . . ?
C5 C6 H6 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.74(12) . . ?
C9 C8 H8 120.1 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.00(12) . . ?
C6 C5 H5 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 H3 1.0567 . ?
O3 N2 1.3630(13) . ?
O2 N3 1.4278(13) . ?
O2 C15 1.3631(14) . ?
O1 H3 1.3774 . ?
O1 C15 1.2777(14) . ?
N2 C16 1.3354(15) . ?
N2 C17 1.3785(15) . ?
N1 C16 1.3489(14) . ?
N1 C18 1.3906(15) . ?
N1 C20 1.4648(15) . ?
N3 C13 1.3184(15) . ?
C16 C19 1.5038(15) . ?
C13 C14 1.4185(15) . ?
C13 C3 1.4785(16) . ?
C15 C14 1.3877(17) . ?
C11 C19 1.5369(15) . ?
C11 C10 1.3873(17) . ?
C11 C12 1.3972(17) . ?
C19 H19 1.0000 . ?
C19 C14 1.5090(16) . ?
C18 C17 1.3599(17) . ?
C18 C21 1.4857(16) . ?
C3 C4 1.3945(16) . ?
C3 C2 1.3972(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3926(17) . ?
C2 H2 0.9500 . ?
C2 C1 1.3889(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.3932(17) . ?
C17 C22 1.4826(17) . ?
C12 H12 0.9500 . ?
C12 C7 1.3891(17) . ?
C1 H1 0.9500 . ?
C1 C6 1.3868(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.3865(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.3890(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C8 H8 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 1.06 1.38 2.4311(13) 174.3 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 N2 C16 N1 172.30(10) . . . . ?
O3 N2 C16 C19 -7.04(18) . . . . ?
O3 N2 C17 C18 -172.44(10) . . . . ?
O3 N2 C17 C22 6.91(17) . . . . ?
O2 N3 C13 C14 -0.17(13) . . . . ?
O2 N3 C13 C3 177.45(9) . . . . ?
O2 C15 C14 C13 -0.31(13) . . . . ?
O2 C15 C14 C19 169.86(11) . . . . ?
O1 C15 C14 C13 179.03(13) . . . . ?
O1 C15 C14 C19 -10.8(2) . . . . ?
N2 C16 C19 C11 65.04(15) . . . . ?
N2 C16 C19 C14 -66.33(15) . . . . ?
N1 C16 C19 C11 -114.16(13) . . . . ?
N1 C16 C19 C14 114.47(13) . . . . ?
N1 C18 C17 N2 -0.57(13) . . . . ?
N1 C18 C17 C22 -179.83(12) . . . . ?
N3 O2 C15 O1 -179.26(10) . . . . ?
N3 O2 C15 C14 0.22(13) . . . . ?
N3 C13 C14 C15 0.30(13) . . . . ?
N3 C13 C14 C19 -170.29(11) . . . . ?
N3 C13 C3 C4 -124.35(12) . . . . ?
N3 C13 C3 C2 51.21(15) . . . . ?
C16 N2 C17 C18 0.74(13) . . . . ?
C16 N2 C17 C22 -179.90(11) . . . . ?
C16 N1 C18 C17 0.23(13) . . . . ?
C16 N1 C18 C21 -177.53(11) . . . . ?
C16 C19 C14 C13 -131.10(12) . . . . ?
C16 C19 C14 C15 60.74(16) . . . . ?
C13 C3 C4 C5 176.45(11) . . . . ?
C13 C3 C2 C1 -176.38(11) . . . . ?
C15 O2 N3 C13 -0.03(12) . . . . ?
C11 C19 C14 C13 100.52(13) . . . . ?
C11 C19 C14 C15 -67.63(15) . . . . ?
C11 C10 C9 C8 -0.66(18) . . . . ?
C11 C12 C7 C8 -0.98(19) . . . . ?
C19 C11 C10 C9 -178.71(11) . . . . ?
C19 C11 C12 C7 179.61(11) . . . . ?
C14 C13 C3 C4 52.81(17) . . . . ?
C14 C13 C3 C2 -131.63(13) . . . . ?
C18 N1 C16 N2 0.22(13) . . . . ?
C18 N1 C16 C19 179.55(11) . . . . ?
C3 C13 C14 C15 -176.95(11) . . . . ?
C3 C13 C14 C19 12.45(19) . . . . ?
C3 C4 C5 C6 -0.17(19) . . . . ?
C3 C2 C1 C6 -0.04(19) . . . . ?
C4 C3 C2 C1 -0.77(18) . . . . ?
C2 C3 C4 C5 0.87(18) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C10 C11 C19 C16 -124.23(12) . . . . ?
C10 C11 C19 C14 6.34(16) . . . . ?
C10 C11 C12 C7 1.44(18) . . . . ?
C10 C9 C8 C7 1.13(19) . . . . ?
C17 N2 C16 N1 -0.60(13) . . . . ?
C17 N2 C16 C19 -179.94(11) . . . . ?
C12 C11 C19 C16 57.66(13) . . . . ?
C12 C11 C19 C14 -171.76(10) . . . . ?
C12 C11 C10 C9 -0.62(17) . . . . ?
C12 C7 C8 C9 -0.32(19) . . . . ?
C1 C6 C5 C4 -0.7(2) . . . . ?
C21 C18 C17 N2 177.00(12) . . . . ?
C21 C18 C17 C22 -2.3(2) . . . . ?
C20 N1 C16 N2 -171.30(11) . . . . ?
C20 N1 C16 C19 8.04(19) . . . . ?
C20 N1 C18 C17 171.93(11) . . . . ?
C20 N1 C18 C21 -5.84(18) . . . . ?
