#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:18:55 +0200 (mar 06 de oct de 2020) $
#$Revision: 257996 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/07/7240781.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_7240781
loop_
_publ_author_name
'Wang, Zhan-Yong'
'Yang, Ting'
'Chen, Rongxiang'
'Ma, Xueji'
'Liu, Huan'
'Wang, Kai-Kai'
_publ_section_title
;
 1,3-Dipolar cycloaddition of isatin N,N′-cyclic azomethine imines
 with α,β-unsaturated aldehydes catalyzed by DBU in water
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              24288
_journal_page_last               24292
_journal_paper_doi               10.1039/D0RA03806G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C27 H23 N3 O3'
_chemical_formula_weight         437.48
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-10 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.891(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6100(12)
_cell_length_b                   9.0183(10)
_cell_length_c                   23.470(3)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.41
_cell_volume                     2218.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0591
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2189
_reflns_number_total             3907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03806g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7240781--7240782.cif.'
_cod_original_cell_volume        2218.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240781
_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. 
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.990
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
C1 C 0.8832(5) 0.5077(6) 0.3593(4) 0.166(4) Uani 1 1 d . . . . .
H1A H 0.936061 0.589944 0.366678 0.199 Uiso 1 1 calc R U . . .
C2 C 0.8689(8) 0.4432(12) 0.3066(4) 0.208(6) Uani 1 1 d . . . . .
H2A H 0.917856 0.473863 0.279155 0.249 Uiso 1 1 calc R U . . .
C3 C 0.7824(5) 0.3339(9) 0.2948(2) 0.165(3) Uani 1 1 d . . . . .
H3A H 0.767312 0.294283 0.257751 0.198 Uiso 1 1 calc R U . . .
C4 C 0.7166(3) 0.2799(5) 0.33567(16) 0.0799(12) Uani 1 1 d . . . . .
H4A H 0.658829 0.202714 0.326577 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7349(3) 0.3383(3) 0.38984(15) 0.0504(8) Uani 1 1 d . . . . .
C6 C 0.8203(3) 0.4532(4) 0.4023(2) 0.0955(15) Uani 1 1 d . . . . .
H6 H 0.835522 0.493623 0.439193 0.115 Uiso 1 1 calc R U . . .
C7 C 0.6658(2) 0.2769(3) 0.43531(13) 0.0485(8) Uani 1 1 d . . . . .
H7A H 0.693947 0.175737 0.443532 0.058 Uiso 1 1 calc R U . . .
H7B H 0.688782 0.334211 0.470340 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4545(2) 0.1531(3) 0.41267(11) 0.0342(6) Uani 1 1 d . . . . .
C9 C 0.3130(2) 0.2001(3) 0.40269(10) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.3216(2) 0.3666(3) 0.40615(10) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.2297(3) 0.4751(3) 0.40293(11) 0.0417(7) Uani 1 1 d . . . . .
H11A H 0.143729 0.449966 0.398322 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2672(3) 0.6231(3) 0.40665(12) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.205820 0.697554 0.403585 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3944(3) 0.6599(3) 0.41483(12) 0.0511(8) Uani 1 1 d . . . . .
H13A H 0.417970 0.759328 0.416967 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4884(3) 0.5517(3) 0.41997(12) 0.0455(8) Uani 1 1 d . . . . .
H14A H 0.574488 0.576619 0.426185 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4496(2) 0.4064(3) 0.41553(10) 0.0341(6) Uani 1 1 d . . . . .
C16 C 0.2988(3) 0.1534(3) 0.50669(11) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.384713 0.156414 0.522562 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2026(3) 0.1691(3) 0.53690(12) 0.0451(7) Uani 1 1 d . . . . .
H17A H 0.210438 0.180335 0.576678 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0858(3) 0.1655(3) 0.49753(11) 0.0382(7) Uani 1 1 d . . . . .
C19 C 0.0477(2) 0.0890(3) 0.39223(11) 0.0383(7) Uani 1 1 d . . . . .
H19A H -0.041980 0.117469 0.390489 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0982(2) 0.1523(3) 0.34065(11) 0.0407(7) Uani 1 1 d . . . . .
H20A H 0.077134 0.256894 0.337267 0.049 Uiso 1 1 calc R U . . .
H20B H 0.056571 0.103138 0.306024 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2438(2) 0.1336(3) 0.34501(10) 0.0336(6) Uani 1 1 d . . . . .
H21A H 0.260910 0.026787 0.346435 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2953(3) 0.1932(3) 0.29296(11) 0.0387(7) Uani 1 1 d . . . . .
C23 C 0.3926(3) 0.1181(4) 0.27238(12) 0.0521(8) Uani 1 1 d . . . . .
H23A H 0.427322 0.034149 0.291766 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4393(3) 0.1652(5) 0.22359(14) 0.0697(10) Uani 1 1 d . . . . .
H24A H 0.504758 0.113035 0.210439 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3888(4) 0.2891(5) 0.19462(14) 0.0729(11) Uani 1 1 d . . . . .
H25A H 0.419817 0.321021 0.161756 0.088 Uiso 1 1 calc R U . . .
C26 C 0.2934(4) 0.3647(4) 0.21412(14) 0.0780(11) Uani 1 1 d . . . . .
H26A H 0.259069 0.448547 0.194455 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2468(3) 0.3181(3) 0.26307(13) 0.0623(9) Uani 1 1 d . . . . .
H27A H 0.181805 0.371512 0.276054 0.075 Uiso 1 1 calc R U . . .
N1 N 0.52687(18) 0.2776(2) 0.41976(9) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.25442(18) 0.1323(2) 0.44949(9) 0.0339(5) Uani 1 1 d . . . . .
N3 N 0.12204(18) 0.1525(2) 0.44371(9) 0.0350(5) Uani 1 1 d . . . . .
O1 O 0.49371(16) 0.0262(2) 0.41388(8) 0.0468(5) Uani 1 1 d . . . . .
O2 O -0.02736(18) 0.1701(2) 0.50518(8) 0.0508(5) Uani 1 1 d . . . . .
O3 O 0.05676(16) -0.0653(2) 0.39060(8) 0.0502(5) Uani 1 1 d . . . . .
H3B H 0.047989 -0.099610 0.422110 0.075 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
C2 C1 C6 121.0(7) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C7 120.6(3) . . ?
C6 C5 C7 120.5(3) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N1 C7 C5 114.1(2) . . ?
N1 C7 H7A 108.7 . . ?
C5 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 126.2(2) . . ?
O1 C8 C9 125.7(2) . . ?
N1 C8 C9 108.1(2) . . ?
N2 C9 C10 113.7(2) . . ?
N2 C9 C8 106.56(19) . . ?
C10 C9 C8 102.5(2) . . ?
N2 C9 C21 106.94(18) . . ?
C10 C9 C21 116.6(2) . . ?
C8 C9 C21 110.1(2) . . ?
C11 C10 C15 119.5(2) . . ?
C11 C10 C9 132.1(2) . . ?
C15 C10 C9 108.4(2) . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.2 . . ?
C14 C15 C10 122.2(2) . . ?
C14 C15 N1 127.9(2) . . ?
C10 C15 N1 109.9(2) . . ?
C17 C16 N2 111.1(2) . . ?
C17 C16 H16A 124.4 . . ?
N2 C16 H16A 124.4 . . ?
C16 C17 C18 108.2(2) . . ?
C16 C17 H17A 125.9 . . ?
C18 C17 H17A 125.9 . . ?
O2 C18 N3 123.2(2) . . ?
O2 C18 C17 131.9(3) . . ?
N3 C18 C17 104.9(2) . . ?
O3 C19 N3 112.6(2) . . ?
O3 C19 C20 108.7(2) . . ?
N3 C19 C20 107.7(2) . . ?
O3 C19 H19A 109.3 . . ?
N3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C19 C20 C21 112.4(2) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.1(2) . . ?
C22 C21 C9 112.6(2) . . ?
C20 C21 C9 110.4(2) . . ?
C22 C21 H21A 106.8 . . ?
C20 C21 H21A 106.8 . . ?
C9 C21 H21A 106.8 . . ?
C27 C22 C23 117.5(3) . . ?
C27 C22 C21 123.1(3) . . ?
C23 C22 C21 119.4(2) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 121.0(3) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C8 N1 C15 111.1(2) . . ?
C8 N1 C7 123.9(2) . . ?
C15 N1 C7 124.8(2) . . ?
C16 N2 N3 105.4(2) . . ?
C16 N2 C9 123.6(2) . . ?
N3 N2 C9 113.91(18) . . ?
C18 N3 N2 109.8(2) . . ?
C18 N3 C19 127.0(2) . . ?
N2 N3 C19 115.86(19) . . ?
C19 O3 H3B 109.5 . . ?
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
C1 C2 1.353(12) . ?
C1 C6 1.384(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.346(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.362(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(4) . ?
C5 C7 1.492(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.462(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.216(3) . ?
C8 N1 1.356(3) . ?
C8 C9 1.542(3) . ?
C9 N2 1.476(3) . ?
C9 C10 1.506(3) . ?
C9 C21 1.557(3) . ?
C10 C11 1.376(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.392(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(3) . ?
C14 H14A 0.9300 . ?
C15 N1 1.417(3) . ?
C16 C17 1.337(4) . ?
C16 N2 1.366(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.427(4) . ?
C17 H17A 0.9300 . ?
C18 O2 1.242(3) . ?
C18 N3 1.381(3) . ?
C19 O3 1.396(3) . ?
C19 N3 1.454(3) . ?
C19 C20 1.509(3) . ?
C19 H19A 0.9800 . ?
C20 C21 1.541(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.512(3) . ?
C21 H21A 0.9800 . ?
C22 C27 1.384(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.358(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
N2 N3 1.402(3) . ?
O3 H3B 0.8200 . ?
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 H3B O2 0.82 1.87 2.685(3) 177.8 3_556
C16 H16A O1 0.93 2.45 3.111(3) 127.9 3_656
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
C6 C1 C2 C3 6.6(11) . . . . ?
C1 C2 C3 C4 -4.9(11) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C7 -178.3(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C7 C5 C6 C1 179.9(3) . . . . ?
C2 C1 C6 C5 -4.8(8) . . . . ?
C4 C5 C7 N1 -56.7(4) . . . . ?
C6 C5 C7 N1 124.7(3) . . . . ?
O1 C8 C9 N2 59.8(3) . . . . ?
N1 C8 C9 N2 -120.2(2) . . . . ?
O1 C8 C9 C10 179.5(2) . . . . ?
N1 C8 C9 C10 -0.5(3) . . . . ?
O1 C8 C9 C21 -55.8(3) . . . . ?
N1 C8 C9 C21 124.1(2) . . . . ?
N2 C9 C10 C11 -62.8(3) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C21 C9 C10 C11 62.3(4) . . . . ?
N2 C9 C10 C15 115.7(2) . . . . ?
C8 C9 C10 C15 1.1(3) . . . . ?
C21 C9 C10 C15 -119.2(2) . . . . ?
C15 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C13 C14 C15 N1 -179.4(2) . . . . ?
C11 C10 C15 C14 -2.1(4) . . . . ?
C9 C10 C15 C14 179.2(2) . . . . ?
C11 C10 C15 N1 177.5(2) . . . . ?
C9 C10 C15 N1 -1.2(3) . . . . ?
N2 C16 C17 C18 -2.9(3) . . . . ?
C16 C17 C18 O2 176.9(3) . . . . ?
C16 C17 C18 N3 -2.1(3) . . . . ?
O3 C19 C20 C21 -69.8(3) . . . . ?
N3 C19 C20 C21 52.4(3) . . . . ?
C19 C20 C21 C22 178.6(2) . . . . ?
C19 C20 C21 C9 -54.2(3) . . . . ?
N2 C9 C21 C22 -179.6(2) . . . . ?
C10 C9 C21 C22 51.9(3) . . . . ?
C8 C9 C21 C22 -64.2(3) . . . . ?
N2 C9 C21 C20 53.0(3) . . . . ?
C10 C9 C21 C20 -75.5(3) . . . . ?
C8 C9 C21 C20 168.3(2) . . . . ?
C20 C21 C22 C27 35.6(3) . . . . ?
C9 C21 C22 C27 -90.5(3) . . . . ?
C20 C21 C22 C23 -142.1(2) . . . . ?
C9 C21 C22 C23 91.9(3) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
C21 C22 C23 C24 177.4(2) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C21 C22 C27 C26 -177.1(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
O1 C8 N1 C15 179.8(2) . . . . ?
C9 C8 N1 C15 -0.2(3) . . . . ?
O1 C8 N1 C7 -5.8(4) . . . . ?
C9 C8 N1 C7 174.3(2) . . . . ?
C14 C15 N1 C8 -179.6(2) . . . . ?
C10 C15 N1 C8 0.9(3) . . . . ?
C14 C15 N1 C7 6.0(4) . . . . ?
C10 C15 N1 C7 -173.5(2) . . . . ?
C5 C7 N1 C8 115.3(3) . . . . ?
C5 C7 N1 C15 -71.0(3) . . . . ?
C17 C16 N2 N3 6.6(3) . . . . ?
C17 C16 N2 C9 140.0(2) . . . . ?
C10 C9 N2 C16 -56.3(3) . . . . ?
C8 C9 N2 C16 55.8(3) . . . . ?
C21 C9 N2 C16 173.5(2) . . . . ?
C10 C9 N2 N3 73.7(2) . . . . ?
C8 C9 N2 N3 -174.17(19) . . . . ?
C21 C9 N2 N3 -56.5(2) . . . . ?
O2 C18 N3 N2 -172.9(2) . . . . ?
C17 C18 N3 N2 6.2(3) . . . . ?
O2 C18 N3 C19 -24.5(4) . . . . ?
C17 C18 N3 C19 154.6(2) . . . . ?
C16 N2 N3 C18 -7.9(3) . . . . ?
C9 N2 N3 C18 -146.5(2) . . . . ?
C16 N2 N3 C19 -160.2(2) . . . . ?
C9 N2 N3 C19 61.3(3) . . . . ?
O3 C19 N3 C18 -82.9(3) . . . . ?
C20 C19 N3 C18 157.3(2) . . . . ?
O3 C19 N3 N2 63.8(3) . . . . ?
C20 C19 N3 N2 -55.9(3) . . . . ?
