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#$Date: 2024-10-06 12:07:36 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063428.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_7063428
loop_
_publ_author_name
'Karataş, Mert Olgun'
'Özdemir, Namık'
'Küçükbay, Hasan'
_publ_section_title
;
 Synthesis of imidazole-fused pentacyclic pyrrolo[3,4-c]coumarins via
 base-promoted rearrangement of coumarin-substituted N-heterocyclic
 carbene precursors
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16676
_journal_page_last               16682
_journal_paper_doi               10.1039/D4NJ03146F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C23 H22 N2 O2'
_chemical_formula_sum            'C23 H22 N2 O2'
_chemical_formula_weight         358.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9870(9)
_cell_length_b                   17.1569(16)
_cell_length_c                   24.1034(18)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.69
_cell_volume                     3716.5(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.690
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0514
_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)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1591
_reflns_number_total             3294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03146f2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7063428--7063431.cif.'
_cod_database_code               7063428
_shelx_shelxl_version_number     2019/3
_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   0.951
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
O1 O 0.5024(2) 0.62279(11) 0.55534(9) 0.0641(5) Uani 1 1 d . . . . .
O2 O 0.3982(2) 0.58527(12) 0.63406(9) 0.0763(6) Uani 1 1 d . . . . .
N1 N 0.5537(2) 0.40679(14) 0.67905(10) 0.0574(6) Uani 1 1 d . . . . .
N2 N 0.7114(2) 0.39183(13) 0.60852(10) 0.0545(6) Uani 1 1 d . . . . .
C1 C 0.4987(4) 0.5772(2) 0.84480(15) 0.0930(11) Uani 1 1 d . . . . .
H1A H 0.584989 0.552636 0.860479 0.140 Uiso 1 1 calc R U . . .
H1B H 0.429865 0.589956 0.873866 0.140 Uiso 1 1 calc R U . . .
H1C H 0.527842 0.623885 0.825779 0.140 Uiso 1 1 calc R U . . .
C2 C 0.4262(4) 0.5228(2) 0.80482(16) 0.0957(12) Uani 1 1 d . . . . .
H2A H 0.385526 0.479075 0.825368 0.115 Uiso 1 1 calc R U . . .
H2B H 0.343640 0.549631 0.787299 0.115 Uiso 1 1 calc R U . . .
C3 C 0.5229(3) 0.4930(2) 0.76211(14) 0.0821(10) Uani 1 1 d . . . . .
H3A H 0.601525 0.463089 0.779571 0.099 Uiso 1 1 calc R U . . .
H3B H 0.569046 0.536815 0.743344 0.099 Uiso 1 1 calc R U . . .
C4 C 0.4453(3) 0.44050(18) 0.71760(13) 0.0674(9) Uani 1 1 d . . . . .
H4A H 0.391624 0.398873 0.736066 0.081 Uiso 1 1 calc R U . . .
H4B H 0.373859 0.471423 0.696978 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6373(3) 0.33889(17) 0.68838(13) 0.0556(7) Uani 1 1 d . . . . .
C6 C 0.6347(3) 0.28634(19) 0.73215(13) 0.0672(9) Uani 1 1 d . . . . .
H6 H 0.570037 0.292885 0.761912 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7315(4) 0.22404(19) 0.72986(15) 0.0750(9) Uani 1 1 d . . . . .
H7 H 0.732204 0.188116 0.758753 0.090 Uiso 1 1 calc R U . . .
C8 C 0.8282(4) 0.21365(19) 0.68533(16) 0.0746(9) Uani 1 1 d . . . . .
H8 H 0.891222 0.170668 0.685006 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8327(3) 0.26572(18) 0.64158(14) 0.0659(8) Uani 1 1 d . . . . .
H9 H 0.897447 0.258841 0.611874 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7359(3) 0.32888(17) 0.64407(12) 0.0551(7) Uani 1 1 d . . . . .
C11 C 0.7661(3) 0.42367(17) 0.55941(12) 0.0589(8) Uani 1 1 d . . . . .
H11 H 0.840136 0.402832 0.536884 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6895(3) 0.49180(17) 0.55078(12) 0.0533(7) Uani 1 1 d . . . . .
C13 C 0.6982(3) 0.55028(17) 0.50733(12) 0.0539(7) Uani 1 1 d . . . . .
C14 C 0.7942(3) 0.54753(19) 0.46212(13) 0.0664(8) Uani 1 1 d . . . . .
H14 H 0.858668 0.505528 0.458059 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7946(3) 0.6067(2) 0.42316(13) 0.0724(9) Uani 1 1 d . . . . .
H15 H 0.860509 0.604032 0.393457 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6982(3) 0.67036(19) 0.42743(13) 0.0659(9) Uani 1 1 d . . . . .
C17 C 0.7044(4) 0.7336(2) 0.38379(15) 0.0870(11) Uani 1 1 d . . . . .
H17A H 0.734781 0.781733 0.400646 0.131 Uiso 1 1 calc R U . . .
H17B H 0.607808 0.739931 0.367427 0.131 Uiso 1 1 calc R U . . .
H17C H 0.774726 0.719260 0.355580 0.131 Uiso 1 1 calc R U . . .
C18 C 0.5997(3) 0.67496(17) 0.47234(13) 0.0609(8) Uani 1 1 d . . . . .
C19 C 0.4937(4) 0.74265(19) 0.47877(14) 0.0815(10) Uani 1 1 d . . . . .
H19A H 0.426089 0.743621 0.447945 0.122 Uiso 1 1 calc R U . . .
H19B H 0.549084 0.790483 0.479796 0.122 Uiso 1 1 calc R U . . .
H19C H 0.438626 0.736888 0.512639 0.122 Uiso 1 1 calc R U . . .
C20 C 0.6031(3) 0.61446(17) 0.51129(12) 0.0555(7) Uani 1 1 d . . . . .
C21 C 0.4887(3) 0.56926(17) 0.59825(13) 0.0573(8) Uani 1 1 d . . . . .
C22 C 0.5847(3) 0.50308(17) 0.59486(11) 0.0513(7) Uani 1 1 d . . . . .
C23 C 0.6022(3) 0.43880(17) 0.63022(12) 0.0516(7) Uani 1 1 d . . . . .
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
C21 O1 C20 123.6(2) . . ?
C23 N1 C5 107.4(2) . . ?
C23 N1 C4 126.7(2) . . ?
C5 N1 C4 125.6(3) . . ?
C23 N2 C11 110.2(2) . . ?
C23 N2 C10 109.5(2) . . ?
C11 N2 C10 140.2(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 114.8(3) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 115.2(3) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N1 C4 C3 111.5(2) . . ?
N1 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C10 120.8(3) . . ?
C6 C5 N1 130.6(3) . . ?
C10 C5 N1 108.6(3) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C9 C10 N2 132.4(3) . . ?
C9 C10 C5 121.7(3) . . ?
N2 C10 C5 105.9(2) . . ?
C12 C11 N2 106.6(2) . . ?
C12 C11 H11 126.7 . . ?
N2 C11 H11 126.7 . . ?
C11 C12 C22 109.4(3) . . ?
C11 C12 C13 132.1(3) . . ?
C22 C12 C13 118.5(2) . . ?
C14 C13 C20 117.4(3) . . ?
C14 C13 C12 125.1(3) . . ?
C20 C13 C12 117.5(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C18 119.5(3) . . ?
C15 C16 C17 119.1(3) . . ?
C18 C16 C17 121.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C16 117.6(3) . . ?
C20 C18 C19 121.0(3) . . ?
C16 C18 C19 121.4(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C18 123.5(3) . . ?
C13 C20 O1 121.8(3) . . ?
C18 C20 O1 114.7(3) . . ?
O2 C21 O1 116.0(3) . . ?
O2 C21 C22 128.6(3) . . ?
O1 C21 C22 115.4(3) . . ?
C23 C22 C21 131.1(3) . . ?
C23 C22 C12 105.7(2) . . ?
C21 C22 C12 123.2(3) . . ?
N1 C23 N2 108.6(2) . . ?
N1 C23 C22 143.3(3) . . ?
N2 C23 C22 108.1(2) . . ?
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
O1 C21 1.389(3) . ?
O1 C20 1.402(3) . ?
O2 C21 1.217(3) . ?
N1 C23 1.370(3) . ?
N1 C5 1.405(3) . ?
N1 C4 1.465(3) . ?
N2 C23 1.373(3) . ?
N2 C11 1.394(3) . ?
N2 C10 1.396(3) . ?
C1 C2 1.491(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.441(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.565(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.388(4) . ?
C5 C10 1.398(4) . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C22 1.432(4) . ?
C12 C13 1.452(4) . ?
C13 C14 1.391(4) . ?
C13 C20 1.397(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.401(4) . ?
C16 C17 1.512(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.400(4) . ?
C18 C19 1.510(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.429(4) . ?
C22 C23 1.403(4) . ?
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
C1 C2 C3 C4 -176.0(3) . . . . ?
C23 N1 C4 C3 -89.8(3) . . . . ?
C5 N1 C4 C3 83.7(3) . . . . ?
C2 C3 C4 N1 -174.5(3) . . . . ?
C23 N1 C5 C6 178.4(3) . . . . ?
C4 N1 C5 C6 3.8(5) . . . . ?
C23 N1 C5 C10 -1.1(3) . . . . ?
C4 N1 C5 C10 -175.6(2) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
N1 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 N2 179.3(3) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
C23 N2 C10 C9 -179.9(3) . . . . ?
C11 N2 C10 C9 -3.3(5) . . . . ?
C23 N2 C10 C5 0.1(3) . . . . ?
C11 N2 C10 C5 176.7(3) . . . . ?
C6 C5 C10 C9 1.1(4) . . . . ?
N1 C5 C10 C9 -179.4(2) . . . . ?
C6 C5 C10 N2 -178.9(2) . . . . ?
N1 C5 C10 N2 0.6(3) . . . . ?
C23 N2 C11 C12 0.2(3) . . . . ?
C10 N2 C11 C12 -176.4(3) . . . . ?
N2 C11 C12 C22 -0.2(3) . . . . ?
N2 C11 C12 C13 179.3(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C22 C12 C13 C14 179.8(3) . . . . ?
C11 C12 C13 C20 -179.4(3) . . . . ?
C22 C12 C13 C20 0.0(4) . . . . ?
C20 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C18 0.6(4) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C15 C16 C18 C20 0.0(4) . . . . ?
C17 C16 C18 C20 -178.9(3) . . . . ?
C15 C16 C18 C19 179.9(3) . . . . ?
C17 C16 C18 C19 0.9(4) . . . . ?
C14 C13 C20 C18 0.3(4) . . . . ?
C12 C13 C20 C18 -179.9(3) . . . . ?
C14 C13 C20 O1 -179.9(2) . . . . ?
C12 C13 C20 O1 -0.1(4) . . . . ?
C16 C18 C20 C13 -0.5(4) . . . . ?
C19 C18 C20 C13 179.7(3) . . . . ?
C16 C18 C20 O1 179.7(2) . . . . ?
C19 C18 C20 O1 -0.2(4) . . . . ?
C21 O1 C20 C13 0.3(4) . . . . ?
C21 O1 C20 C18 -179.9(2) . . . . ?
C20 O1 C21 O2 178.7(2) . . . . ?
C20 O1 C21 C22 -0.4(3) . . . . ?
O2 C21 C22 C23 0.5(5) . . . . ?
O1 C21 C22 C23 179.5(3) . . . . ?
O2 C21 C22 C12 -178.6(3) . . . . ?
O1 C21 C22 C12 0.4(4) . . . . ?
C11 C12 C22 C23 0.1(3) . . . . ?
C13 C12 C22 C23 -179.5(2) . . . . ?
C11 C12 C22 C21 179.3(2) . . . . ?
C13 C12 C22 C21 -0.2(4) . . . . ?
C5 N1 C23 N2 1.2(3) . . . . ?
C4 N1 C23 N2 175.6(2) . . . . ?
C5 N1 C23 C22 -176.2(3) . . . . ?
C4 N1 C23 C22 -1.7(5) . . . . ?
C11 N2 C23 N1 -178.5(2) . . . . ?
C10 N2 C23 N1 -0.9(3) . . . . ?
C11 N2 C23 C22 -0.2(3) . . . . ?
C10 N2 C23 C22 177.5(2) . . . . ?
C21 C22 C23 N1 -1.8(6) . . . . ?
C12 C22 C23 N1 177.5(3) . . . . ?
C21 C22 C23 N2 -179.1(3) . . . . ?
C12 C22 C23 N2 0.1(3) . . . . ?
