#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:07:23 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060699.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_7060699
loop_
_publ_author_name
'Yue, Guizhou'
'Jiang, Dan'
'Dou, Zhengjie'
'Li, Sicheng'
'Feng, Juhua'
'Zhang, Li'
'Chen, Huabao'
'Yang, Chunping'
'Yin, Zhongqiong'
'Song, Xu'
'Liang, Xiaoxia'
'Wang, Xianxiang'
'Lu, Cuifen'
_publ_section_title
;
 Rapid umpolung Michael addition of isatin N,N′-cyclic azomethine
 imine 1,3-dipoles with chalcones
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11712
_journal_page_last               11718
_journal_paper_doi               10.1039/D1NJ00960E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 Br N3 O3'
_chemical_formula_sum            'C26 H20 Br N3 O3'
_chemical_formula_weight         502.36
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.378(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6861(14)
_cell_length_b                   21.538(3)
_cell_length_c                   13.065(2)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.165
_cell_measurement_theta_min      3.124
_cell_volume                     2305.8(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         3.124
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.7009.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0547
_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)+(0.0559P)²+3.5708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4007
_reflns_number_total             5330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00960e2.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7060699--7060700.cif.'
_cod_database_code               7060699
_shelx_shelxl_version_number     2018/3
_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_max   0.812
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C17(H17), C24(H24), C11(H11), C14(H14), C19(H19), C16(H16),
 C6(H6), C2(H2), C25(H25), C15(H15), C18(H18), C12(H12), C13(H13), C3(H3A),
 C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.30823(5) 0.47353(2) 0.73328(3) 0.06413(16) Uani 1 1 d . . . . .
N3 N 1.1226(3) 0.47473(11) 1.4283(2) 0.0335(5) Uani 1 1 d . . . . .
H3 H 1.047589 0.457460 1.447969 0.040 Uiso 1 1 calc R . . . .
O2 O 1.2634(3) 0.38770(13) 1.18125(19) 0.0548(6) Uani 1 1 d . . . . .
N2 N 1.2157(3) 0.44803(11) 1.37379(19) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.6957(2) 0.34878(11) 1.23269(18) 0.0425(5) Uani 1 1 d . . . . .
C26 C 1.1735(4) 0.53293(14) 1.4442(2) 0.0374(7) Uani 1 1 d . . . . .
C1 C 0.4501(4) 0.44175(16) 0.8667(3) 0.0463(8) Uani 1 1 d . . . . .
C9 C 1.0329(3) 0.35712(13) 1.3150(2) 0.0292(6) Uani 1 1 d . . . . .
H9 H 0.983487 0.370258 1.368875 0.035 Uiso 1 1 calc R . . . .
C20 C 1.4531(3) 0.32191(14) 1.4334(3) 0.0390(7) Uani 1 1 d . . . . .
N1 N 1.4376(3) 0.33408(13) 1.3251(2) 0.0456(7) Uani 1 1 d . . . . .
H1 H 1.505580 0.321097 1.294777 0.055 Uiso 1 1 calc R . . . .
O3 O 1.1055(3) 0.57459(10) 1.4931(2) 0.0560(7) Uani 1 1 d . . . . .
C23 C 1.3037(4) 0.36854(15) 1.2733(3) 0.0388(7) Uani 1 1 d . . . . .
C21 C 1.3211(3) 0.34734(13) 1.4562(2) 0.0328(6) Uani 1 1 d . . . . .
C17 C 1.4338(5) 0.31130(17) 1.6380(3) 0.0546(9) Uani 1 1 d . . . . .
H17 H 1.428225 0.307431 1.707593 0.066 Uiso 1 1 calc R . . . .
C10 C 1.0198(3) 0.28675(13) 1.3088(2) 0.0328(6) Uani 1 1 d . . . . .
C24 C 1.3234(4) 0.48934(15) 1.3608(3) 0.0416(7) Uani 1 1 d . . . . .
H24 H 1.401428 0.481504 1.327955 0.050 Uiso 1 1 calc R . . . .
C8 C 0.9356(3) 0.38874(15) 1.2085(2) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.953380 0.433198 1.216382 0.045 Uiso 1 1 calc R . . . .
H8B H 0.976619 0.374652 1.151891 0.045 Uiso 1 1 calc R . . . .
C11 C 1.0387(4) 0.25253(17) 1.2243(3) 0.0481(8) Uani 1 1 d . . . . .
H11 H 1.069522 0.272377 1.170876 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6521(3) 0.39858(14) 1.0647(2) 0.0366(6) Uani 1 1 d . . . . .
C14 C 0.9514(6) 0.1915(2) 1.3808(4) 0.0746(13) Uani 1 1 d . . . . .
H14 H 0.922226 0.171111 1.434378 0.090 Uiso 1 1 calc R . . . .
C19 C 1.5756(4) 0.29105(16) 1.5117(4) 0.0559(10) Uani 1 1 d . . . . .
H19 H 1.663372 0.273833 1.495930 0.067 Uiso 1 1 calc R . . . .
C16 C 1.3104(4) 0.34214(15) 1.5583(3) 0.0424(7) Uani 1 1 d . . . . .
H16 H 1.222165 0.358958 1.573987 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7552(3) 0.37619(13) 1.1737(2) 0.0323(6) Uani 1 1 d . . . . .
C22 C 1.2122(3) 0.38045(13) 1.3565(2) 0.0298(6) Uani 1 1 d . . . . .
C6 C 0.3927(4) 0.39840(18) 0.9221(3) 0.0558(9) Uani 1 1 d . . . . .
H6 H 0.286701 0.383369 0.892779 0.067 Uiso 1 1 calc R . . . .
C2 C 0.6062(5) 0.46411(19) 0.9071(3) 0.0579(10) Uani 1 1 d . . . . .
H2 H 0.643379 0.493791 0.869190 0.069 Uiso 1 1 calc R . . . .
C25 C 1.2995(4) 0.54453(16) 1.4036(3) 0.0475(8) Uani 1 1 d . . . . .
H25 H 1.354961 0.581662 1.405371 0.057 Uiso 1 1 calc R . . . .
C15 C 0.9767(5) 0.25534(17) 1.3872(3) 0.0533(9) Uani 1 1 d . . . . .
H15 H 0.964476 0.277221 1.445399 0.064 Uiso 1 1 calc R . . . .
C18 C 1.5641(5) 0.28648(16) 1.6144(3) 0.0600(10) Uani 1 1 d . . . . .
H18 H 1.646019 0.266212 1.668670 0.072 Uiso 1 1 calc R . . . .
C12 C 1.0121(5) 0.1888(2) 1.2181(4) 0.0662(12) Uani 1 1 d . . . . .
H12 H 1.023852 0.166566 1.160120 0.079 Uiso 1 1 calc R . . . .
C13 C 0.9691(5) 0.15853(18) 1.2959(4) 0.0687(12) Uani 1 1 d . . . . .
H13 H 0.951938 0.115848 1.291374 0.082 Uiso 1 1 calc R . . . .
C3 C 0.7076(4) 0.44156(19) 1.0058(3) 0.0540(9) Uani 1 1 d . . . . .
H3A H 0.814895 0.455472 1.033082 0.065 Uiso 1 1 calc R . . . .
C5 C 0.4929(4) 0.37728(17) 1.0215(3) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.453507 0.348532 1.059775 0.058 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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
N2 N3 H3 127.6 . . ?
C26 N3 H3 127.6 . . ?
C26 N3 N2 104.8(2) . . ?
N3 N2 C22 120.6(2) . . ?
C24 N2 N3 110.1(2) . . ?
C24 N2 C22 128.0(2) . . ?
N3 C26 O3 122.0(3) . . ?
N3 C26 C25 112.1(3) . . ?
O3 C26 C25 125.9(3) . . ?
C6 C1 Br1 119.4(3) . . ?
C2 C1 Br1 119.0(3) . . ?
C2 C1 C6 121.5(3) . . ?
C10 C9 H9 106.5 . . ?
C10 C9 C8 112.7(2) . . ?
C10 C9 C22 113.0(2) . . ?
C8 C9 H9 106.5 . . ?
C8 C9 C22 111.2(2) . . ?
C22 C9 H9 106.5 . . ?
C21 C20 N1 109.4(3) . . ?
C19 C20 N1 129.2(3) . . ?
C19 C20 C21 121.4(3) . . ?
C20 N1 H1 123.6 . . ?
C23 N1 C20 112.7(2) . . ?
C23 N1 H1 123.6 . . ?
O2 C23 N1 126.9(3) . . ?
O2 C23 C22 126.1(3) . . ?
N1 C23 C22 107.0(3) . . ?
C20 C21 C22 109.1(3) . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 C22 130.6(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C11 C10 C9 123.2(3) . . ?
C15 C10 C9 118.9(3) . . ?
C15 C10 C11 117.8(3) . . ?
N2 C24 H24 125.7 . . ?
N2 C24 C25 108.6(3) . . ?
C25 C24 H24 125.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 C9 113.7(2) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C3 C4 C7 122.5(3) . . ?
C5 C4 C7 119.0(3) . . ?
C5 C4 C3 118.5(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(4) . . ?
C20 C19 H19 121.0 . . ?
C20 C19 C18 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
O1 C7 C8 121.1(3) . . ?
O1 C7 C4 121.1(3) . . ?
C4 C7 C8 117.8(2) . . ?
N2 C22 C9 109.9(2) . . ?
N2 C22 C23 106.2(2) . . ?
N2 C22 C21 111.1(2) . . ?
C9 C22 C23 112.7(2) . . ?
C21 C22 C9 114.7(2) . . ?
C21 C22 C23 101.8(2) . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C26 C25 H25 127.8 . . ?
C24 C25 C26 104.3(3) . . ?
C24 C25 H25 127.8 . . ?
C10 C15 C14 121.1(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 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
Br1 C1 1.898(3) . ?
N3 H3 0.8600 . ?
N3 N2 1.369(3) . ?
N3 C26 1.323(4) . ?
O2 C23 1.208(4) . ?
N2 C24 1.342(4) . ?
N2 C22 1.472(4) . ?
O1 C7 1.214(4) . ?
C26 O3 1.346(4) . ?
C26 C25 1.388(5) . ?
C1 C6 1.373(5) . ?
C1 C2 1.369(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C9 C8 1.528(4) . ?
C9 C22 1.552(4) . ?
C20 N1 1.401(4) . ?
C20 C21 1.389(4) . ?
C20 C19 1.378(5) . ?
N1 H1 0.8600 . ?
N1 C23 1.356(4) . ?
C23 C22 1.566(4) . ?
C21 C16 1.373(4) . ?
C21 C22 1.510(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C17 C18 1.376(6) . ?
C10 C11 1.382(4) . ?
C10 C15 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.504(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(6) . ?
C4 C7 1.489(4) . ?
C4 C3 1.389(5) . ?
C4 C5 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C14 C13 1.368(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(6) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(5) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.359(7) . ?
C13 H13 0.9300 . ?
C3 H3A 0.9300 . ?
C5 H5 0.9300 . ?
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
Br1 C1 C6 C5 -177.0(3) . . . . ?
Br1 C1 C2 C3 178.6(3) . . . . ?
N3 N2 C24 C25 -1.9(4) . . . . ?
N3 N2 C22 C9 46.9(3) . . . . ?
N3 N2 C22 C23 169.1(2) . . . . ?
N3 N2 C22 C21 -81.1(3) . . . . ?
N3 C26 C25 C24 0.2(4) . . . . ?
O2 C23 C22 N2 -61.9(4) . . . . ?
O2 C23 C22 C9 58.5(4) . . . . ?
O2 C23 C22 C21 -178.2(3) . . . . ?
N2 N3 C26 O3 177.8(3) . . . . ?
N2 N3 C26 C25 -1.3(3) . . . . ?
N2 C24 C25 C26 1.0(4) . . . . ?
C26 N3 N2 C24 2.0(3) . . . . ?
C26 N3 N2 C22 170.4(2) . . . . ?
C1 C6 C5 C4 -1.3(6) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C9 C10 C11 C12 -174.7(3) . . . . ?
C9 C10 C15 C14 175.2(4) . . . . ?
C9 C8 C7 O1 7.2(4) . . . . ?
C9 C8 C7 C4 -172.9(2) . . . . ?
C20 N1 C23 O2 177.1(3) . . . . ?
C20 N1 C23 C22 -1.5(3) . . . . ?
C20 C21 C16 C17 0.2(5) . . . . ?
C20 C21 C22 N2 -111.9(3) . . . . ?
C20 C21 C22 C9 122.7(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C20 C19 C18 C17 0.7(5) . . . . ?
N1 C20 C21 C16 -179.1(3) . . . . ?
N1 C20 C21 C22 -1.7(3) . . . . ?
N1 C20 C19 C18 178.5(3) . . . . ?
N1 C23 C22 N2 116.7(3) . . . . ?
N1 C23 C22 C9 -122.9(3) . . . . ?
N1 C23 C22 C21 0.4(3) . . . . ?
O3 C26 C25 C24 -178.8(3) . . . . ?
C21 C20 N1 C23 2.1(4) . . . . ?
C21 C20 C19 C18 -0.5(5) . . . . ?
C10 C9 C8 C7 61.5(3) . . . . ?
C10 C9 C22 N2 -172.8(2) . . . . ?
C10 C9 C22 C23 69.0(3) . . . . ?
C10 C9 C22 C21 -46.8(3) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C24 N2 C22 C9 -147.0(3) . . . . ?
C24 N2 C22 C23 -24.8(4) . . . . ?
C24 N2 C22 C21 85.0(3) . . . . ?
C8 C9 C10 C11 47.1(4) . . . . ?
C8 C9 C10 C15 -128.6(3) . . . . ?
C8 C9 C22 N2 59.3(3) . . . . ?
C8 C9 C22 C23 -58.9(3) . . . . ?
C8 C9 C22 C21 -174.7(2) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C19 C20 N1 C23 -177.0(3) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C19 C20 C21 C22 177.4(3) . . . . ?
C16 C21 C22 N2 65.1(4) . . . . ?
C16 C21 C22 C9 -60.3(4) . . . . ?
C16 C21 C22 C23 177.8(3) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C7 C4 C3 C2 -176.5(3) . . . . ?
C7 C4 C5 C6 178.2(3) . . . . ?
C22 N2 C24 C25 -169.2(3) . . . . ?
C22 C9 C10 C11 -80.0(3) . . . . ?
C22 C9 C10 C15 104.2(3) . . . . ?
C22 C9 C8 C7 -170.4(2) . . . . ?
C22 C21 C16 C17 -176.5(3) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C15 C14 C13 C12 0.1(7) . . . . ?
C18 C17 C16 C21 0.0(5) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C3 C4 C7 O1 165.1(3) . . . . ?
C3 C4 C7 C8 -14.8(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C5 C4 C7 O1 -13.0(4) . . . . ?
C5 C4 C7 C8 167.2(3) . . . . ?
C5 C4 C3 C2 1.5(6) . . . . ?
