#------------------------------------------------------------------------------
#$Date: 2023-02-22 09:41:27 +0200 (Wed, 22 Feb 2023) $
#$Revision: 281070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131319.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_7131319
loop_
_publ_author_name
'Hu, Bin-Yuan'
'Zhao, Yun-Li'
'Zhou, Zhong-Shun'
'Zhu, Yan-Yan'
'Luo, Xiao-Dong'
_publ_section_title
;
 Significant anti-inflammatory aziridine-containing indole alkaloids from
 the Chinese medicinal plant Alstonia scholaris
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2271
_journal_page_last               2274
_journal_paper_doi               10.1039/D2CC07029D
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H22 N2 O4'
_chemical_formula_sum            'C20 H22 N2 O4'
_chemical_formula_weight         354.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9449(2)
_cell_length_b                   13.8365(4)
_cell_length_c                   13.8542(4)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.4619
_cell_measurement_theta_min      3.1940
_cell_volume                     1714.68(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30048
_diffrn_reflns_theta_full        72.45
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_min         5.89
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.399
_refine_ls_abs_structure_details
;

Flack x determined using 1414 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0308
_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)+(0.0477P)²+0.4828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                3355
_reflns_number_total             3373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc07029d3.cif
_cod_data_source_block           wasa29
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7131319
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.42475(15) 0.61841(10) 0.33446(9) 0.0210(3) Uani d . . . 1 . .
O O2 0.60785(15) 0.67097(9) 0.44127(9) 0.0184(3) Uani d . . . 1 . .
O O3 0.26900(15) 0.51553(10) 0.65072(10) 0.0213(3) Uani d . . . 1 . .
O O4 0.38636(17) 0.37842(10) 0.63237(10) 0.0233(3) Uani d . . . 1 . .
N N1 0.46521(17) 0.72788(11) 0.61012(11) 0.0173(3) Uani d . . . 1 . .
N N2 0.82972(18) 0.62781(12) 0.52687(11) 0.0180(3) Uani d . . . 1 . .
H H9 0.89566 0.674795 0.531325 0.022 Uiso calc U . R 1 . .
C C1 0.1831(2) 0.61173(16) 0.78131(15) 0.0262(4) Uani d . . . 1 . .
H H1 0.082548 0.584703 0.773532 0.039 Uiso calc U . R 1 . .
H H17 0.175868 0.677057 0.80825 0.039 Uiso calc U . R 1 . .
H H16 0.241143 0.570705 0.825133 0.039 Uiso calc U . R 1 . .
C C2 0.2603(2) 0.61598(14) 0.68352(14) 0.0196(4) Uani d . . . 1 . .
H H18 0.195701 0.653123 0.637773 0.024 Uiso calc U . R 1 . .
C C3 0.4093(2) 0.66493(14) 0.69031(12) 0.0176(4) Uani d . . . 1 . .
C C4 0.5390(2) 0.60410(13) 0.72476(12) 0.0175(4) Uani d . . . 1 . .
H H19 0.528464 0.585479 0.794176 0.021 Uiso calc U . R 1 . .
C C5 0.5458(2) 0.51522(13) 0.65803(12) 0.0161(4) Uani d . . . 1 . .
H H20 0.616661 0.468244 0.68826 0.019 Uiso calc U . R 1 . .
C C6 0.6046(2) 0.53542(12) 0.55183(12) 0.0154(4) Uani d . . . 1 . .
C C7 0.7390(2) 0.47280(14) 0.52899(12) 0.0173(4) Uani d . . . 1 . .
C C8 0.7490(2) 0.37316(14) 0.52232(14) 0.0216(4) Uani d . . . 1 . .
H H10 0.663141 0.33399 0.532318 0.026 Uiso calc U . R 1 . .
C C9 0.8868(3) 0.33097(15) 0.50071(14) 0.0253(4) Uani d . . . 1 . .
H H11 0.895101 0.262735 0.495369 0.03 Uiso calc U . R 1 . .
C C10 1.0118(2) 0.38908(16) 0.48702(14) 0.0250(4) Uani d . . . 1 . .
H H2 1.105481 0.359692 0.473663 0.03 Uiso calc U . R 1 . .
C C11 0.4697(2) 0.65609(17) 0.24340(15) 0.0296(5) Uani d . . . 1 . .
H H4 0.513548 0.720388 0.252363 0.044 Uiso calc U . R 1 . .
H H3 0.382571 0.66086 0.200813 0.044 Uiso calc U . R 1 . .
H H5 0.544082 0.61298 0.214317 0.044 Uiso calc U . R 1 . .
C C12 0.5422(2) 0.58924(13) 0.39301(13) 0.0178(4) Uani d . . . 1 . .
H H13 0.61926 0.553807 0.354483 0.021 Uiso calc U . R 1 . .
C C13 0.4839(2) 0.52665(14) 0.47357(13) 0.0179(4) Uani d . . . 1 . .
H H22 0.472546 0.458789 0.452162 0.021 Uiso calc U . R 1 . .
H H21 0.386332 0.550591 0.497296 0.021 Uiso calc U . R 1 . .
C C14 0.6307(2) 0.71430(13) 0.61010(14) 0.0170(4) Uani d . . . 1 . .
H H8 0.684036 0.776839 0.599088 0.02 Uiso calc U . R 1 . .
C C15 0.6738(2) 0.66930(14) 0.70778(14) 0.0188(4) Uani d . . . 1 . .
H H7 0.767708 0.63173 0.703322 0.023 Uiso calc U . R 1 . .
H H6 0.683581 0.718927 0.758866 0.023 Uiso calc U . R 1 . .
C C16 0.6694(2) 0.64033(13) 0.53244(13) 0.0155(4) Uani d . . . 1 . .
C C17 0.8646(2) 0.53068(14) 0.51345(12) 0.0175(4) Uani d . . . 1 . .
C C18 1.0026(2) 0.48966(15) 0.49247(13) 0.0216(4) Uani d . . . 1 . .
H H12 1.088306 0.528908 0.482128 0.026 Uiso calc U . R 1 . .
C C19 0.4120(2) 0.77116(14) 0.70216(14) 0.0220(4) Uani d . . . 1 . .
H H15 0.487883 0.798922 0.746174 0.026 Uiso calc U . R 1 . .
H H14 0.315109 0.805738 0.701341 0.026 Uiso calc U . R 1 . .
C C20 0.3956(2) 0.46403(13) 0.64856(13) 0.0179(4) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O1 C11 . . 114.25(15) ?
C12 O2 C16 . . 109.37(13) ?
C20 O3 C2 . . 123.85(15) ?
C19 N1 C14 . . 111.62(15) ?
C19 N1 C3 . . 59.42(12) ?
C14 N1 C3 . . 104.94(14) ?
C17 N2 C16 . . 110.18(15) ?
C17 N2 H9 . . 124.9 ?
C16 N2 H9 . . 124.9 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H17 . . 109.5 ?
H1 C1 H17 . . 109.5 ?
C2 C1 H16 . . 109.5 ?
H1 C1 H16 . . 109.5 ?
H17 C1 H16 . . 109.5 ?
O3 C2 C3 . . 113.67(15) ?
O3 C2 C1 . . 105.29(15) ?
C3 C2 C1 . . 111.43(16) ?
O3 C2 H18 . . 108.8 ?
C3 C2 H18 . . 108.8 ?
C1 C2 H18 . . 108.8 ?
C19 C3 N1 . . 59.93(12) ?
C19 C3 C2 . . 118.06(17) ?
N1 C3 C2 . . 120.88(15) ?
C19 C3 C4 . . 120.42(17) ?
N1 C3 C4 . . 107.60(15) ?
C2 C3 C4 . . 116.81(16) ?
C3 C4 C15 . . 103.23(14) ?
C3 C4 C5 . . 106.60(14) ?
C15 C4 C5 . . 110.41(15) ?
C3 C4 H19 . . 112.0 ?
C15 C4 H19 . . 112.0 ?
C5 C4 H19 . . 112.0 ?
C20 C5 C4 . . 112.83(15) ?
C20 C5 C6 . . 107.10(14) ?
C4 C5 C6 . . 115.41(14) ?
C20 C5 H20 . . 107.0 ?
C4 C5 H20 . . 107.0 ?
C6 C5 H20 . . 107.0 ?
C7 C6 C13 . . 111.42(15) ?
C7 C6 C16 . . 101.41(14) ?
C13 C6 C16 . . 102.11(13) ?
C7 C6 C5 . . 110.84(14) ?
C13 C6 C5 . . 114.08(14) ?
C16 C6 C5 . . 116.06(14) ?
C8 C7 C17 . . 120.58(18) ?
C8 C7 C6 . . 129.38(18) ?
C17 C7 C6 . . 110.04(15) ?
C7 C8 C9 . . 119.18(19) ?
C7 C8 H10 . . 120.4 ?
C9 C8 H10 . . 120.4 ?
C10 C9 C8 . . 119.83(18) ?
C10 C9 H11 . . 120.1 ?
C8 C9 H11 . . 120.1 ?
C9 C10 C18 . . 121.49(19) ?
C9 C10 H2 . . 119.3 ?
C18 C10 H2 . . 119.3 ?
O1 C11 H4 . . 109.5 ?
O1 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
O1 C11 H5 . . 109.5 ?
H4 C11 H5 . . 109.5 ?
H3 C11 H5 . . 109.5 ?
O1 C12 O2 . . 110.61(15) ?
O1 C12 C13 . . 109.78(15) ?
O2 C12 C13 . . 104.41(14) ?
O1 C12 H13 . . 110.6 ?
O2 C12 H13 . . 110.6 ?
C13 C12 H13 . . 110.6 ?
C12 C13 C6 . . 103.58(14) ?
C12 C13 H22 . . 111.0 ?
C6 C13 H22 . . 111.0 ?
C12 C13 H21 . . 111.0 ?
C6 C13 H21 . . 111.0 ?
H22 C13 H21 . . 109.0 ?
N1 C14 C16 . . 108.07(15) ?
N1 C14 C15 . . 107.42(16) ?
C16 C14 C15 . . 106.98(15) ?
N1 C14 H8 . . 111.4 ?
C16 C14 H8 . . 111.4 ?
C15 C14 H8 . . 111.4 ?
C4 C15 C14 . . 100.20(14) ?
C4 C15 H7 . . 111.7 ?
C14 C15 H7 . . 111.7 ?
C4 C15 H6 . . 111.7 ?
C14 C15 H6 . . 111.7 ?
H7 C15 H6 . . 109.5 ?
O2 C16 N2 . . 111.54(15) ?
O2 C16 C14 . . 109.51(14) ?
N2 C16 C14 . . 110.08(15) ?
O2 C16 C6 . . 106.14(14) ?
N2 C16 C6 . . 105.19(14) ?
C14 C16 C6 . . 114.31(14) ?
C18 C17 N2 . . 128.42(18) ?
C18 C17 C7 . . 120.86(18) ?
N2 C17 C7 . . 110.65(16) ?
C17 C18 C10 . . 118.05(19) ?
C17 C18 H12 . . 121.0 ?
C10 C18 H12 . . 121.0 ?
C3 C19 N1 . . 60.65(11) ?
C3 C19 H15 . . 117.7 ?
N1 C19 H15 . . 117.7 ?
C3 C19 H14 . . 117.7 ?
N1 C19 H14 . . 117.7 ?
H15 C19 H14 . . 114.8 ?
O4 C20 O3 . . 117.90(17) ?
O4 C20 C5 . . 122.14(17) ?
O3 C20 C5 . . 119.76(15) ?
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
O1 C12 . 1.388(2) ?
O1 C11 . 1.423(2) ?
O2 C12 . 1.439(2) ?
O2 C16 . 1.442(2) ?
O3 C20 . 1.339(2) ?
O3 C2 . 1.464(2) ?
O4 C20 . 1.208(2) ?
N1 C19 . 1.487(2) ?
N1 C14 . 1.492(2) ?
N1 C3 . 1.498(2) ?
N2 C17 . 1.392(2) ?
N2 C16 . 1.446(2) ?
N2 H9 . 0.88 ?
C1 C2 . 1.522(3) ?
C1 H1 . 0.98 ?
C1 H17 . 0.98 ?
C1 H16 . 0.98 ?
C2 C3 . 1.498(3) ?
C2 H18 . 1.0 ?
C3 C19 . 1.479(3) ?
C3 C4 . 1.510(3) ?
C4 C15 . 1.524(3) ?
C4 C5 . 1.540(2) ?
C4 H19 . 1.0 ?
C5 C20 . 1.524(3) ?
C5 C6 . 1.587(2) ?
C5 H20 . 1.0 ?
C6 C7 . 1.515(3) ?
C6 C13 . 1.534(2) ?
C6 C16 . 1.586(2) ?
C7 C8 . 1.385(3) ?
C7 C17 . 1.397(3) ?
C8 C9 . 1.396(3) ?
C8 H10 . 0.95 ?
C9 C10 . 1.390(3) ?
C9 H11 . 0.95 ?
C10 C18 . 1.396(3) ?
C10 H2 . 0.95 ?
C11 H4 . 0.98 ?
C11 H3 . 0.98 ?
C11 H5 . 0.98 ?
C12 C13 . 1.506(2) ?
C12 H13 . 1.0 ?
C13 H22 . 0.99 ?
C13 H21 . 0.99 ?
C14 C16 . 1.525(3) ?
C14 C15 . 1.539(3) ?
C14 H8 . 1.0 ?
C15 H7 . 0.99 ?
C15 H6 . 0.99 ?
C17 C18 . 1.390(3) ?
C18 H12 . 0.95 ?
C19 H15 . 0.99 ?
C19 H14 . 0.99 ?
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
N2 H9 N1 2_566 0.88 2.46 3.010(2) 121.2 ?
C11 H3 O4 4_564 0.98 2.64 3.569(3) 157.9 ?
C13 H21 O3 . 0.99 2.42 3.122(2) 127.4 ?
C19 H15 O4 3_656 0.99 2.30 3.273(2) 165.9 ?
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
C20 O3 C2 C3 . . . . 15.1(2) ?
C20 O3 C2 C1 . . . . -107.18(19) ?
C14 N1 C3 C19 . . . . 106.57(16) ?
C19 N1 C3 C2 . . . . 106.7(2) ?
C14 N1 C3 C2 . . . . -146.74(17) ?
C19 N1 C3 C4 . . . . -115.48(17) ?
C14 N1 C3 C4 . . . . -8.90(18) ?
O3 C2 C3 C19 . . . . 167.13(15) ?
C1 C2 C3 C19 . . . . -74.1(2) ?
O3 C2 C3 N1 . . . . 97.17(19) ?
C1 C2 C3 N1 . . . . -144.05(17) ?
O3 C2 C3 C4 . . . . -37.0(2) ?
C1 C2 C3 C4 . . . . 81.7(2) ?
C19 C3 C4 C15 . . . . -33.6(2) ?
N1 C3 C4 C15 . . . . 31.40(17) ?
C2 C3 C4 C15 . . . . 171.20(15) ?
C19 C3 C4 C5 . . . . -149.91(16) ?
N1 C3 C4 C5 . . . . -84.95(17) ?
C2 C3 C4 C5 . . . . 54.8(2) ?
C3 C4 C5 C20 . . . . -51.01(19) ?
C15 C4 C5 C20 . . . . -162.46(14) ?
C3 C4 C5 C6 . . . . 72.57(19) ?
C15 C4 C5 C6 . . . . -38.9(2) ?
C20 C5 C6 C7 . . . . -110.37(16) ?
C4 C5 C6 C7 . . . . 123.08(17) ?
C20 C5 C6 C13 . . . . 16.4(2) ?
C4 C5 C6 C13 . . . . -110.19(17) ?
C20 C5 C6 C16 . . . . 134.69(15) ?
C4 C5 C6 C16 . . . . 8.1(2) ?
C13 C6 C7 C8 . . . . -64.3(2) ?
C16 C6 C7 C8 . . . . -172.29(18) ?
C5 C6 C7 C8 . . . . 63.9(2) ?
C13 C6 C7 C17 . . . . 115.54(17) ?
C16 C6 C7 C17 . . . . 7.54(18) ?
C5 C6 C7 C17 . . . . -116.27(16) ?
C17 C7 C8 C9 . . . . 0.6(3) ?
C6 C7 C8 C9 . . . . -179.59(17) ?
C7 C8 C9 C10 . . . . 0.5(3) ?
C8 C9 C10 C18 . . . . -1.3(3) ?
C11 O1 C12 O2 . . . . 80.83(19) ?
C11 O1 C12 C13 . . . . -164.47(16) ?
C16 O2 C12 O1 . . . . 150.73(14) ?
C16 O2 C12 C13 . . . . 32.71(18) ?
O1 C12 C13 C6 . . . . -157.20(15) ?
O2 C12 C13 C6 . . . . -38.61(18) ?
C7 C6 C13 C12 . . . . -78.11(18) ?
C16 C6 C13 C12 . . . . 29.43(17) ?
C5 C6 C13 C12 . . . . 155.45(15) ?
C19 N1 C14 C16 . . . . 160.64(15) ?
C3 N1 C14 C16 . . . . 98.06(17) ?
C19 N1 C14 C15 . . . . 45.5(2) ?
C3 N1 C14 C15 . . . . -17.04(19) ?
C3 C4 C15 C14 . . . . -39.77(17) ?
C5 C4 C15 C14 . . . . 73.84(17) ?
N1 C14 C15 C4 . . . . 35.63(18) ?
C16 C14 C15 C4 . . . . -80.20(16) ?
C12 O2 C16 N2 . . . . 100.75(17) ?
C12 O2 C16 C14 . . . . -137.15(16) ?
C12 O2 C16 C6 . . . . -13.29(18) ?
C17 N2 C16 O2 . . . . -98.29(17) ?
C17 N2 C16 C14 . . . . 139.94(15) ?
C17 N2 C16 C6 . . . . 16.34(19) ?
N1 C14 C16 O2 . . . . 54.58(19) ?
C15 C14 C16 O2 . . . . 169.98(14) ?
N1 C14 C16 N2 . . . . 177.55(15) ?
C15 C14 C16 N2 . . . . -67.05(19) ?
N1 C14 C16 C6 . . . . -64.34(19) ?
C15 C14 C16 C6 . . . . 51.06(19) ?
C7 C6 C16 O2 . . . . 104.34(15) ?
C13 C6 C16 O2 . . . . -10.76(17) ?
C5 C6 C16 O2 . . . . -135.48(15) ?
C7 C6 C16 N2 . . . . -13.99(17) ?
C13 C6 C16 N2 . . . . -129.09(15) ?
C5 C6 C16 N2 . . . . 106.19(17) ?
C7 C6 C16 C14 . . . . -134.84(15) ?
C13 C6 C16 C14 . . . . 110.05(16) ?
C5 C6 C16 C14 . . . . -14.7(2) ?
C16 N2 C17 C18 . . . . 171.09(17) ?
C16 N2 C17 C7 . . . . -12.1(2) ?
C8 C7 C17 C18 . . . . -1.0(3) ?
C6 C7 C17 C18 . . . . 179.15(15) ?
C8 C7 C17 N2 . . . . -178.10(16) ?
C6 C7 C17 N2 . . . . 2.1(2) ?
N2 C17 C18 C10 . . . . 176.79(18) ?
C7 C17 C18 C10 . . . . 0.3(3) ?
C9 C10 C18 C17 . . . . 0.9(3) ?
C2 C3 C19 N1 . . . . -111.31(18) ?
C4 C3 C19 N1 . . . . 93.74(18) ?
C14 N1 C19 C3 . . . . -95.05(16) ?
C2 O3 C20 O4 . . . . 170.40(16) ?
C2 O3 C20 C5 . . . . -14.6(2) ?
C4 C5 C20 O4 . . . . -151.40(17) ?
C6 C5 C20 O4 . . . . 80.5(2) ?
C4 C5 C20 O3 . . . . 33.8(2) ?
C6 C5 C20 O3 . . . . -94.24(18) ?
