#------------------------------------------------------------------------------
#$Date: 2021-09-24 00:57:20 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128986.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_7128986
loop_
_publ_author_name
'Liang, Qiuming'
'Hayashi, Kasumi'
'li, Longfei longfei'
'Song, Datong'
_publ_section_title
;
 Dioxygenation of unprotected mesoionic N‑heterocyclic olefins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04695K
_journal_year                    2021
_chemical_formula_sum            'C30 H27 N3'
_chemical_formula_weight         429.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.619(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.500(2)
_cell_length_b                   24.610(8)
_cell_length_c                   12.044(3)
_cell_measurement_reflns_used    30484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      3.050
_cell_volume                     2358.0(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Photon II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30484
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0123(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0552
_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)+(0.0411P)²+0.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3265
_reflns_number_total             5388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04695k2.cif
_cod_data_source_block           wl524
_cod_original_cell_volume        2358.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128986
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.26089(18) 0.61037(6) 0.50755(13) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.3531(2) 0.71002(8) 0.20243(17) 0.0306(5) Uani 1 1 d . . . . .
H1 H 0.447667 0.732614 0.239682 0.037 Uiso 1 1 calc R U . . .
N2 N 0.31182(18) 0.57968(7) 0.61034(13) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.2731(3) 0.71351(9) 0.08081(18) 0.0366(5) Uani 1 1 d . . . . .
H2 H 0.313708 0.738169 0.036460 0.044 Uiso 1 1 calc R U . . .
N3 N 0.47252(18) 0.59385(6) 0.66192(13) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.1347(3) 0.68147(9) 0.02310(18) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.078480 0.684394 -0.060197 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0798(2) 0.64508(9) 0.08917(17) 0.0353(5) Uani 1 1 d . . . . .
H4 H -0.014150 0.622488 0.050362 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1597(2) 0.64101(8) 0.21137(16) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.119603 0.615409 0.254148 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2989(2) 0.67390(7) 0.27347(16) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.3981(2) 0.67198(8) 0.39817(16) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.503(2) 0.6925(8) 0.4192(16) 0.031(5) Uiso 1 1 d . . . . .
C8 C 0.3907(2) 0.64149(7) 0.49333(16) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.5283(2) 0.63073(7) 0.60122(16) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.7014(2) 0.65195(8) 0.63983(15) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.7280(2) 0.70792(8) 0.63631(17) 0.0322(5) Uani 1 1 d . . . . .
H11 H 0.634643 0.731985 0.613531 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8898(3) 0.72866(9) 0.66583(18) 0.0383(5) Uani 1 1 d . . . . .
H12 H 0.906688 0.766727 0.663221 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0261(3) 0.69371(9) 0.69902(18) 0.0386(5) Uani 1 1 d . . . . .
H13 H 1.136713 0.707826 0.719181 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0017(2) 0.63834(9) 0.70289(17) 0.0356(5) Uani 1 1 d . . . . .
H14 H 1.095595 0.614476 0.725842 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8398(2) 0.61741(8) 0.67322(17) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.823829 0.579286 0.675798 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5631(2) 0.56764(8) 0.77451(16) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.6174(2) 0.51434(8) 0.77220(17) 0.0283(4) Uani 1 1 d . . . . .
C18 C 0.6954(2) 0.48883(9) 0.88082(17) 0.0346(5) Uani 1 1 d . . . . .
H18 H 0.732908 0.452411 0.881764 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7204(3) 0.51500(9) 0.98840(17) 0.0361(5) Uani 1 1 d . . . . .
C20 C 0.6641(2) 0.56825(8) 0.98541(17) 0.0349(5) Uani 1 1 d . . . . .
H20 H 0.680782 0.586426 1.058264 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5841(2) 0.59591(8) 0.87951(17) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.5977(3) 0.48482(8) 0.65839(17) 0.0370(5) Uani 1 1 d . . . . .
H22A H 0.485339 0.491723 0.600316 0.055 Uiso 1 1 calc R U . . .
H22B H 0.612428 0.445712 0.673961 0.055 Uiso 1 1 calc R U . . .
H22C H 0.682706 0.497827 0.626926 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8059(3) 0.48545(11) 1.10360(19) 0.0546(7) Uani 1 1 d . . . . .
H23A H 0.726857 0.481134 1.145776 0.082 Uiso 1 1 calc R U . . .
H23B H 0.903547 0.506428 1.152774 0.082 Uiso 1 1 calc R U . . .
H23C H 0.842729 0.449583 1.087163 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5248(3) 0.65358(9) 0.8795(2) 0.0449(6) Uani 1 1 d . . . . .
H24A H 0.608907 0.678585 0.870109 0.067 Uiso 1 1 calc R U . . .
H24B H 0.508805 0.661081 0.954792 0.067 Uiso 1 1 calc R U . . .
H24C H 0.417970 0.658587 0.813774 0.067 Uiso 1 1 calc R U . . .
C25 C 0.0835(2) 0.61219(7) 0.44492(16) 0.0249(4) Uani 1 1 d . . . . .
C26 C 0.0029(2) 0.66164(8) 0.41047(17) 0.0309(5) Uani 1 1 d . . . . .
H26 H 0.065079 0.694593 0.426059 0.037 Uiso 1 1 calc R U . . .
C27 C -0.1691(2) 0.66219(9) 0.35316(18) 0.0368(5) Uani 1 1 d . . . . .
H27 H -0.225705 0.695871 0.329734 0.044 Uiso 1 1 calc R U . . .
C28 C -0.2602(2) 0.61431(9) 0.32938(18) 0.0369(5) Uani 1 1 d . . . . .
H28 H -0.378523 0.615202 0.289527 0.044 Uiso 1 1 calc R U . . .
C29 C -0.1787(2) 0.56507(9) 0.36375(18) 0.0356(5) Uani 1 1 d . . . . .
H29 H -0.241063 0.532156 0.347561 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0057(2) 0.56386(8) 0.42191(17) 0.0298(5) Uani 1 1 d . . . . .
H30 H 0.050959 0.530202 0.445666 0.036 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'
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 N1 C8 113.32(14) . . ?
N2 N1 C25 115.40(13) . . ?
C8 N1 C25 130.36(15) . . ?
C2 C1 C6 122.32(19) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
N3 N2 N1 102.75(13) . . ?
C3 C2 C1 120.71(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N2 N3 C9 114.88(15) . . ?
N2 N3 C16 115.97(14) . . ?
C9 N3 C16 129.15(15) . . ?
C2 C3 C4 118.65(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 121.72(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 115.43(17) . . ?
C5 C6 C7 127.41(16) . . ?
C1 C6 C7 116.98(17) . . ?
C8 C7 C6 134.19(18) . . ?
C8 C7 H7 111.6(11) . . ?
C6 C7 H7 113.5(11) . . ?
C7 C8 N1 131.44(17) . . ?
C7 C8 C9 125.99(16) . . ?
N1 C8 C9 102.37(15) . . ?
N3 C9 C8 106.55(15) . . ?
N3 C9 C10 124.65(16) . . ?
C8 C9 C10 128.72(15) . . ?
C15 C10 C11 118.76(17) . . ?
C15 C10 C9 121.57(17) . . ?
C11 C10 C9 119.56(17) . . ?
C12 C11 C10 120.64(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.14(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.45(19) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 123.25(17) . . ?
C17 C16 N3 117.99(16) . . ?
C21 C16 N3 118.68(16) . . ?
C18 C17 C16 117.22(18) . . ?
C18 C17 C22 120.08(18) . . ?
C16 C17 C22 122.69(17) . . ?
C17 C18 C19 122.12(19) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 118.19(18) . . ?
C20 C19 C23 121.88(19) . . ?
C18 C19 C23 119.9(2) . . ?
C19 C20 C21 122.43(18) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 116.78(17) . . ?
C20 C21 C24 121.03(17) . . ?
C16 C21 C24 122.19(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.06(17) . . ?
C30 C25 N1 118.68(16) . . ?
C26 C25 N1 120.25(17) . . ?
C27 C26 C25 118.91(19) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.82(19) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.92(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.94(19) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.35(18) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
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
N1 N2 1.383(2) . ?
N1 C8 1.402(2) . ?
N1 C25 1.429(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.419(2) . ?
C1 H1 0.9500 . ?
N2 N3 1.333(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
N3 C9 1.352(2) . ?
N3 C16 1.453(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.979(18) . ?
C8 C9 1.434(2) . ?
C9 C10 1.474(2) . ?
C10 C15 1.391(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.508(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C23 1.507(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.385(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
C8 N1 N2 N3 2.50(19) . . . . ?
C25 N1 N2 N3 -167.66(14) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
N1 N2 N3 C9 -0.03(19) . . . . ?
N1 N2 N3 C16 -179.84(14) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -1.5(2) . . . . ?
C4 C5 C6 C7 -176.56(17) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C1 C6 C7 176.75(17) . . . . ?
C5 C6 C7 C8 -2.2(3) . . . . ?
C1 C6 C7 C8 -177.21(19) . . . . ?
C6 C7 C8 N1 -17.3(3) . . . . ?
C6 C7 C8 C9 156.52(19) . . . . ?
N2 N1 C8 C7 171.11(18) . . . . ?
C25 N1 C8 C7 -20.6(3) . . . . ?
N2 N1 C8 C9 -3.77(19) . . . . ?
C25 N1 C8 C9 164.54(17) . . . . ?
N2 N3 C9 C8 -2.3(2) . . . . ?
C16 N3 C9 C8 177.49(16) . . . . ?
N2 N3 C9 C10 -179.19(16) . . . . ?
C16 N3 C9 C10 0.6(3) . . . . ?
C7 C8 C9 N3 -171.78(17) . . . . ?
N1 C8 C9 N3 3.47(18) . . . . ?
C7 C8 C9 C10 4.9(3) . . . . ?
N1 C8 C9 C10 -179.80(17) . . . . ?
N3 C9 C10 C15 50.9(3) . . . . ?
C8 C9 C10 C15 -125.3(2) . . . . ?
N3 C9 C10 C11 -133.03(19) . . . . ?
C8 C9 C10 C11 50.8(3) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 -176.32(17) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C9 C10 C15 C14 176.33(17) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
N2 N3 C16 C17 77.7(2) . . . . ?
C9 N3 C16 C17 -102.1(2) . . . . ?
N2 N3 C16 C21 -99.15(19) . . . . ?
C9 N3 C16 C21 81.1(2) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
N3 C16 C17 C18 -176.46(16) . . . . ?
C21 C16 C17 C22 -178.43(17) . . . . ?
N3 C16 C17 C22 4.8(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C22 C17 C18 C19 178.28(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C23 -179.9(2) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C23 C19 C20 C21 -179.7(2) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C20 C21 C24 180.00(19) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
N3 C16 C21 C20 176.80(15) . . . . ?
C17 C16 C21 C24 179.79(18) . . . . ?
N3 C16 C21 C24 -3.5(3) . . . . ?
N2 N1 C25 C30 -49.1(2) . . . . ?
C8 N1 C25 C30 142.80(18) . . . . ?
N2 N1 C25 C26 129.57(17) . . . . ?
C8 N1 C25 C26 -38.5(3) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
N1 C25 C26 C27 -178.15(16) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
N1 C25 C30 C29 178.41(16) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
