#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:24:35 +0100 (Fri 04 de Mar de 2022) $
#$Revision: 273425 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/84/7158484.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_7158484
loop_
_publ_author_name
'Dhara, Samiran'
'Ghosh, Subhadeep'
'Das, Asish R.'
_publ_section_title
;
 An iron-catalyzed domino reaction of donor-acceptor cyclopropanes: a
 diastereoselective approach towards diversely functionalized
 pyrrolo-quinazolines.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1415
_journal_page_last               1424
_journal_paper_doi               10.1039/d1ob02215f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C28 H25 N3 O'
_chemical_formula_sum            'C28 H25 N3 O'
_chemical_formula_weight         419.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.07(3)
_cell_angle_beta                 97.80(3)
_cell_angle_gamma                98.64(3)
_cell_formula_units_Z            2
_cell_length_a                   6.550(17)
_cell_length_b                   12.76(3)
_cell_length_c                   13.50(3)
_cell_measurement_reflns_used    1330
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.5925
_cell_measurement_theta_min      2.4016
_cell_volume                     1093(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13579
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.326
_diffrn_reflns_theta_max         24.326
_diffrn_reflns_theta_min         2.402
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0878
_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)+(0.1000P)²+0.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1457
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02215f2.cif
_cod_data_source_block           ARD_CYP_1_0m
_cod_depositor_comments          'Adding full bibliography for 7158484.cif.'
_cod_original_cell_volume        1094(5)
_cod_database_code               7158484
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.4947(6) 0.6212(2) 0.0410(3) 0.0818(11) Uani 1 1 d . . . . .
N1 N 0.5671(5) 0.4651(2) 0.1892(3) 0.0504(10) Uani 1 1 d . . . . .
H101 H 0.468026 0.480883 0.148136 0.060 Uiso 1 1 calc R U . . .
N2 N 0.5533(6) 0.7587(3) 0.1679(3) 0.0617(11) Uani 1 1 d . . . . .
H100 H 0.638966 0.789576 0.221062 0.074 Uiso 1 1 calc R U . . .
N3 N 0.9391(5) 0.5088(3) 0.2550(3) 0.0530(10) Uani 1 1 d . . . . .
C1 C 0.5565(9) 0.1456(4) 0.2368(4) 0.0802(17) Uani 1 1 d . . . . .
H1 H 0.554471 0.074675 0.246774 0.096 Uiso 1 1 calc R U . . .
C2 C 0.7288(8) 0.2235(4) 0.2778(4) 0.0781(16) Uani 1 1 d . . . . .
H3 H 0.843407 0.203715 0.314937 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7350(7) 0.3301(3) 0.2650(4) 0.0575(13) Uani 1 1 d . . . . .
C4 C 0.5657(7) 0.3593(3) 0.2075(4) 0.0528(12) Uani 1 1 d . . . . .
C5 C 0.7416(6) 0.5490(3) 0.2417(3) 0.0473(11) Uani 1 1 d . . . . .
C6 C 0.7913(6) 0.6307(3) 0.1685(3) 0.0533(12) Uani 1 1 d . . . . .
H5 H 0.886996 0.693077 0.207320 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6026(8) 0.6691(3) 0.1193(4) 0.0588(13) Uani 1 1 d . . . . .
C8 C 0.3778(7) 0.8076(3) 0.1418(4) 0.0577(13) Uani 1 1 d . . . . .
C9 C 0.2811(8) 0.8552(3) 0.2172(5) 0.0623(14) Uani 1 1 d . . . . .
C10 C 0.3511(9) 0.8592(4) 0.3220(5) 0.0793(17) Uani 1 1 d . . . . .
H7 H 0.464956 0.827153 0.342816 0.095 Uiso 1 1 calc R U . . .
C11 C 0.2541(11) 0.9091(5) 0.3922(5) 0.106(2) Uani 1 1 d . . . . .
H8 H 0.300418 0.909089 0.460438 0.127 Uiso 1 1 calc R U . . .
C12 C 0.0855(13) 0.9606(5) 0.3638(7) 0.117(3) Uani 1 1 d . . . . .
H2 H 0.025790 0.998067 0.412643 0.140 Uiso 1 1 calc R U . . .
C13 C 0.9240(7) 0.4156(3) 0.3090(4) 0.0641(14) Uani 1 1 d . . . . .
H25 H 0.916415 0.439297 0.379319 0.077 Uiso 1 1 calc R U . . .
H24 H 1.049842 0.384434 0.306960 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9935(7) 0.4867(3) 0.1541(4) 0.0639(14) Uani 1 1 d . . . . .
H4 H 0.926939 0.415369 0.121613 0.077 Uiso 1 1 calc R U . . .
H23 H 1.143668 0.492299 0.157319 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9122(7) 0.5721(3) 0.0969(4) 0.0631(13) Uani 1 1 d . . . . .
H21 H 1.027222 0.621138 0.081025 0.076 Uiso 1 1 calc R U . . .
H22 H 0.821333 0.539308 0.034561 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1049(9) 0.9051(3) 0.1908(6) 0.0768(18) Uani 1 1 d . . . . .
C17 C 0.0105(10) 0.9550(4) 0.2645(7) 0.101(2) Uani 1 1 d . . . . .
H6 H -0.106658 0.985352 0.245534 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0305(9) 0.8999(4) 0.0868(6) 0.0859(19) Uani 1 1 d . . . . .
H9 H -0.088383 0.928616 0.067170 0.103 Uiso 1 1 calc R U . . .
C19 C 0.1270(9) 0.8544(4) 0.0160(5) 0.0861(18) Uani 1 1 d . . . . .
H11 H 0.075702 0.853805 -0.051797 0.103 Uiso 1 1 calc R U . . .
C20 C 0.3041(8) 0.8076(4) 0.0416(5) 0.0707(14) Uani 1 1 d . . . . .
H10 H 0.370491 0.777136 -0.008523 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3917(7) 0.2803(3) 0.1658(4) 0.0592(13) Uani 1 1 d . . . . .
H14 H 0.277282 0.298937 0.127433 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3891(8) 0.1756(4) 0.1813(4) 0.0749(16) Uani 1 1 d . . . . .
H13 H 0.272215 0.124327 0.153697 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6925(7) 0.5998(3) 0.3405(4) 0.0541(12) Uani 1 1 d . . . . .
C24 C 0.4985(8) 0.5793(4) 0.3712(4) 0.0698(15) Uani 1 1 d . . . . .
H20 H 0.392064 0.530487 0.329817 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4596(10) 0.6291(5) 0.4607(5) 0.0881(18) Uani 1 1 d . . . . .
H16 H 0.329464 0.612199 0.480465 0.106 Uiso 1 1 calc R U . . .
C26 C 0.6131(13) 0.7043(5) 0.5217(5) 0.098(2) Uani 1 1 d . . . . .
H17 H 0.586137 0.739147 0.581977 0.117 Uiso 1 1 calc R U . . .
C27 C 0.8055(12) 0.7273(5) 0.4931(5) 0.0957(19) Uani 1 1 d . . . . .
H19 H 0.909254 0.777791 0.534322 0.115 Uiso 1 1 calc R U . . .
C28 C 0.8471(8) 0.6765(4) 0.4040(4) 0.0748(15) Uani 1 1 d . . . . .
H18 H 0.978641 0.693001 0.385549 0.090 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
C4 N1 C5 118.9(4) . . ?
C4 N1 H101 120.5 . . ?
C5 N1 H101 120.5 . . ?
C7 N2 C8 127.7(4) . . ?
C7 N2 H100 116.1 . . ?
C8 N2 H100 116.1 . . ?
C5 N3 C14 106.2(4) . . ?
C5 N3 C13 111.5(3) . . ?
C14 N3 C13 113.7(4) . . ?
C22 C1 C2 118.6(5) . . ?
C22 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H3 119.0 . . ?
C1 C2 H3 119.0 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C13 122.1(5) . . ?
C4 C3 C13 118.8(4) . . ?
C3 C4 N1 121.4(4) . . ?
C3 C4 C21 118.9(4) . . ?
N1 C4 C21 119.7(4) . . ?
N3 C5 N1 112.0(3) . . ?
N3 C5 C23 111.8(4) . . ?
N1 C5 C23 111.2(3) . . ?
N3 C5 C6 99.9(3) . . ?
N1 C5 C6 108.2(4) . . ?
C23 C5 C6 113.2(4) . . ?
C7 C6 C15 115.8(4) . . ?
C7 C6 C5 113.9(4) . . ?
C15 C6 C5 102.9(4) . . ?
C7 C6 H5 108.0 . . ?
C15 C6 H5 108.0 . . ?
C5 C6 H5 108.0 . . ?
O1 C7 N2 121.3(5) . . ?
O1 C7 C6 122.5(4) . . ?
N2 C7 C6 116.2(5) . . ?
C20 C8 C9 120.6(5) . . ?
C20 C8 N2 119.2(4) . . ?
C9 C8 N2 120.2(5) . . ?
C8 C9 C10 123.4(5) . . ?
C8 C9 C16 120.1(6) . . ?
C10 C9 C16 116.5(5) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H7 119.6 . . ?
C9 C10 H7 119.6 . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 H8 119.4 . . ?
C12 C11 H8 119.4 . . ?
C17 C12 C11 119.2(7) . . ?
C17 C12 H2 120.4 . . ?
C11 C12 H2 120.4 . . ?
N3 C13 C3 113.1(4) . . ?
N3 C13 H25 109.0 . . ?
C3 C13 H25 109.0 . . ?
N3 C13 H24 109.0 . . ?
C3 C13 H24 109.0 . . ?
H25 C13 H24 107.8 . . ?
N3 C14 C15 104.7(4) . . ?
N3 C14 H4 110.8 . . ?
C15 C14 H4 110.8 . . ?
N3 C14 H23 110.8 . . ?
C15 C14 H23 110.8 . . ?
H4 C14 H23 108.9 . . ?
C6 C15 C14 105.1(4) . . ?
C6 C15 H21 110.7 . . ?
C14 C15 H21 110.7 . . ?
C6 C15 H22 110.7 . . ?
C14 C15 H22 110.7 . . ?
H21 C15 H22 108.8 . . ?
C17 C16 C18 121.9(7) . . ?
C17 C16 C9 120.9(7) . . ?
C18 C16 C9 117.2(5) . . ?
C12 C17 C16 121.2(7) . . ?
C12 C17 H6 119.4 . . ?
C16 C17 H6 119.4 . . ?
C19 C18 C16 121.5(6) . . ?
C19 C18 H9 119.3 . . ?
C16 C18 H9 119.3 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 H11 119.2 . . ?
C20 C19 H11 119.2 . . ?
C8 C20 C19 119.0(5) . . ?
C8 C20 H10 120.5 . . ?
C19 C20 H10 120.5 . . ?
C22 C21 C4 120.5(5) . . ?
C22 C21 H14 119.7 . . ?
C4 C21 H14 119.7 . . ?
C1 C22 C21 121.0(5) . . ?
C1 C22 H13 119.5 . . ?
C21 C22 H13 119.5 . . ?
C24 C23 C28 117.2(5) . . ?
C24 C23 C5 123.7(4) . . ?
C28 C23 C5 119.0(4) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H20 119.1 . . ?
C23 C24 H20 119.1 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H16 120.0 . . ?
C26 C25 H16 120.0 . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H17 120.2 . . ?
C25 C26 H17 120.2 . . ?
C26 C27 C28 120.7(6) . . ?
C26 C27 H19 119.6 . . ?
C28 C27 H19 119.6 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H18 119.7 . . ?
C23 C28 H18 119.7 . . ?
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 C7 1.225(6) . ?
N1 C4 1.400(6) . ?
N1 C5 1.477(5) . ?
N1 H101 0.8600 . ?
N2 C7 1.352(6) . ?
N2 C8 1.413(6) . ?
N2 H100 0.8600 . ?
N3 C5 1.458(6) . ?
N3 C14 1.460(6) . ?
N3 C13 1.468(6) . ?
C1 C22 1.373(7) . ?
C1 C2 1.388(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(7) . ?
C2 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C3 C13 1.520(6) . ?
C4 C21 1.405(6) . ?
C5 C23 1.507(7) . ?
C5 C6 1.552(6) . ?
C6 C7 1.499(7) . ?
C6 C15 1.525(6) . ?
C6 H5 0.9800 . ?
C8 C20 1.373(7) . ?
C8 C9 1.394(7) . ?
C9 C10 1.419(8) . ?
C9 C16 1.425(8) . ?
C10 C11 1.359(7) . ?
C10 H7 0.9300 . ?
C11 C12 1.401(9) . ?
C11 H8 0.9300 . ?
C12 C17 1.354(10) . ?
C12 H2 0.9300 . ?
C13 H25 0.9700 . ?
C13 H24 0.9700 . ?
C14 C15 1.530(6) . ?
C14 H4 0.9700 . ?
C14 H23 0.9700 . ?
C15 H21 0.9700 . ?
C15 H22 0.9700 . ?
C16 C17 1.381(8) . ?
C16 C18 1.412(8) . ?
C17 H6 0.9300 . ?
C18 C19 1.338(8) . ?
C18 H9 0.9300 . ?
C19 C20 1.404(7) . ?
C19 H11 0.9300 . ?
C20 H10 0.9300 . ?
C21 C22 1.376(7) . ?
C21 H14 0.9300 . ?
C22 H13 0.9300 . ?
C23 C24 1.387(7) . ?
C23 C28 1.406(7) . ?
C24 C25 1.369(7) . ?
C24 H20 0.9300 . ?
C25 C26 1.378(8) . ?
C25 H16 0.9300 . ?
C26 C27 1.368(9) . ?
C26 H17 0.9300 . ?
C27 C28 1.376(8) . ?
C27 H19 0.9300 . ?
C28 H18 0.9300 . ?
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
N1 H101 O1 0.86 2.78 3.118(9) 105.3 2_665
N1 H101 O1 0.86 2.44 3.035(7) 127.1 .
N1 H101 O1 0.86 2.44 3.035(7) 127.1 .
N1 H101 O1 0.86 2.78 3.118(9) 105.3 2_665
N1 H101 O1 0.86 2.44 3.035(7) 127.1 .
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
C22 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C13 -179.5(5) . . . . ?
C2 C3 C4 N1 -177.7(4) . . . . ?
C13 C3 C4 N1 0.4(6) . . . . ?
C2 C3 C4 C21 1.3(7) . . . . ?
C13 C3 C4 C21 179.3(4) . . . . ?
C5 N1 C4 C3 -7.0(6) . . . . ?
C5 N1 C4 C21 174.0(4) . . . . ?
C14 N3 C5 N1 68.2(4) . . . . ?
C13 N3 C5 N1 -56.1(5) . . . . ?
C14 N3 C5 C23 -166.3(3) . . . . ?
C13 N3 C5 C23 69.4(4) . . . . ?
C14 N3 C5 C6 -46.2(4) . . . . ?
C13 N3 C5 C6 -170.5(3) . . . . ?
C4 N1 C5 N3 35.1(5) . . . . ?
C4 N1 C5 C23 -90.8(4) . . . . ?
C4 N1 C5 C6 144.2(3) . . . . ?
N3 C5 C6 C7 166.3(4) . . . . ?
N1 C5 C6 C7 49.1(5) . . . . ?
C23 C5 C6 C7 -74.6(5) . . . . ?
N3 C5 C6 C15 40.2(4) . . . . ?
N1 C5 C6 C15 -77.0(4) . . . . ?
C23 C5 C6 C15 159.3(4) . . . . ?
C8 N2 C7 O1 2.5(7) . . . . ?
C8 N2 C7 C6 -175.6(4) . . . . ?
C15 C6 C7 O1 32.3(6) . . . . ?
C5 C6 C7 O1 -86.8(6) . . . . ?
C15 C6 C7 N2 -149.7(4) . . . . ?
C5 C6 C7 N2 91.3(5) . . . . ?
C7 N2 C8 C20 -36.6(6) . . . . ?
C7 N2 C8 C9 143.4(4) . . . . ?
C20 C8 C9 C10 -179.1(4) . . . . ?
N2 C8 C9 C10 0.9(6) . . . . ?
C20 C8 C9 C16 -0.4(6) . . . . ?
N2 C8 C9 C16 179.6(4) . . . . ?
C8 C9 C10 C11 178.3(4) . . . . ?
C16 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 -1.6(8) . . . . ?
C10 C11 C12 C17 3.9(10) . . . . ?
C5 N3 C13 C3 49.7(5) . . . . ?
C14 N3 C13 C3 -70.4(5) . . . . ?
C2 C3 C13 N3 156.0(4) . . . . ?
C4 C3 C13 N3 -22.0(6) . . . . ?
C5 N3 C14 C15 33.8(4) . . . . ?
C13 N3 C14 C15 156.7(4) . . . . ?
C7 C6 C15 C14 -145.6(4) . . . . ?
C5 C6 C15 C14 -20.7(4) . . . . ?
N3 C14 C15 C6 -6.5(4) . . . . ?
C8 C9 C16 C17 -178.4(4) . . . . ?
C10 C9 C16 C17 0.5(6) . . . . ?
C8 C9 C16 C18 2.5(6) . . . . ?
C10 C9 C16 C18 -178.6(4) . . . . ?
C11 C12 C17 C16 -3.9(10) . . . . ?
C18 C16 C17 C12 -179.2(6) . . . . ?
C9 C16 C17 C12 1.8(8) . . . . ?
C17 C16 C18 C19 177.8(5) . . . . ?
C9 C16 C18 C19 -3.1(7) . . . . ?
C16 C18 C19 C20 1.5(8) . . . . ?
C9 C8 C20 C19 -1.3(7) . . . . ?
N2 C8 C20 C19 178.7(4) . . . . ?
C18 C19 C20 C8 0.8(7) . . . . ?
C3 C4 C21 C22 -0.3(7) . . . . ?
N1 C4 C21 C22 178.7(4) . . . . ?
C2 C1 C22 C21 0.4(8) . . . . ?
C4 C21 C22 C1 -0.6(7) . . . . ?
N3 C5 C23 C24 -133.5(4) . . . . ?
N1 C5 C23 C24 -7.5(5) . . . . ?
C6 C5 C23 C24 114.6(5) . . . . ?
N3 C5 C23 C28 49.7(5) . . . . ?
N1 C5 C23 C28 175.7(4) . . . . ?
C6 C5 C23 C28 -62.2(5) . . . . ?
C28 C23 C24 C25 -1.8(7) . . . . ?
C5 C23 C24 C25 -178.6(4) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C26 C27 C28 C23 0.0(8) . . . . ?
C24 C23 C28 C27 0.7(7) . . . . ?
C5 C23 C28 C27 177.8(4) . . . . ?
