#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:34:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059558.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_7059558
loop_
_publ_author_name
'Yue, Guizhou'
'Dou, Zhengjie'
'Zhou, Zexi'
'Zhang, Li'
'Feng, Juhua'
'Chen, Huabao'
'Yin, Zhongqiong'
'Song, Xu'
'Liang, Xiaoxia'
'Wang, Xianxiang'
'Rao, Hanbing'
'Lu, Cuifen'
_publ_section_title
;
 Rapid abnormal [3+2]-cycloaddition of isatin N,N′-cyclic
 azomethine imine 1,3-dipoles with chalcones
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8813
_journal_page_last               8817
_journal_paper_doi               10.1039/D0NJ00887G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C29 H23 F N4 O5'
_chemical_formula_sum            'C29 H23 F N4 O5'
_chemical_formula_weight         526.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-22 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.332(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0549(7)
_cell_length_b                   8.6729(4)
_cell_length_c                   20.6537(9)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.93
_cell_volume                     2517.6(2)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.899
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1610 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.9410.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0533
_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)+(0.0609P)²+1.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4523
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00887g2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
;Adding full bibliography for 7059558.cif.

 Adding full bibliography for 7059558.cif.
;
_cod_database_code               7059558
_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   0.985
_shelx_estimated_absorpt_t_min   0.972
_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:
 C8(H8), C7(H7), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C15(H15), C4(H4), C23(H23), C1(H1), C14(H14), C11(H11),
 C2(H2), C12(H12), C24(H24), C26(H26), C25(H25), C28(H28)
2.d X=CH2 refined with riding coordinates:
 C29(H29A,H29B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O5 O 0.74716(9) 0.40435(16) 0.26278(6) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.50335(9) 0.56813(16) 0.43455(6) 0.0420(3) Uani 1 1 d . . . . .
F1 F 0.25653(10) 0.78293(18) 0.15711(7) 0.0693(4) Uani 1 1 d . . . . .
N2 N 0.58250(9) 0.20985(15) 0.29247(7) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.51633(10) -0.16674(16) 0.32976(9) 0.0572(4) Uani 1 1 d . . . . .
N3 N 0.59895(10) 0.05086(16) 0.30411(8) 0.0337(3) Uani 1 1 d . . . . .
H3 H 0.653518 0.008000 0.298739 0.040 Uiso 1 1 calc R . . . .
N4 N 0.79378(10) 0.28131(19) 0.35613(8) 0.0386(4) Uani 1 1 d . . . . .
C19 C 0.62902(10) 0.31360(18) 0.34117(7) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.40560(11) 0.49708(19) 0.27986(8) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.92915(13) 0.8215(2) 0.46088(9) 0.0518(5) Uani 1 1 d . . . . .
C8 C 0.56325(10) 0.45602(18) 0.33740(7) 0.0248(3) Uani 1 1 d . . . . .
H8 H 0.582298 0.518710 0.300186 0.030 Uiso 1 1 calc R . . . .
C7 C 0.46161(11) 0.39202(19) 0.32436(8) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.428058 0.384090 0.365691 0.033 Uiso 1 1 calc R . . . .
O3 O 0.95323(13) 0.8252(3) 0.51727(8) 0.0814(6) Uani 1 1 d . . . . .
C20 C 0.72993(11) 0.34230(19) 0.31429(8) 0.0285(3) Uani 1 1 d . . . . .
C16 C 0.47715(11) 0.22896(19) 0.29748(9) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.449527 0.223721 0.253860 0.036 Uiso 1 1 calc R . . . .
C22 C 0.65106(12) 0.24903(19) 0.40785(8) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.56937(12) 0.55493(19) 0.39782(8) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.42308(12) 0.4982(2) 0.21398(9) 0.0355(4) Uani 1 1 d . . . . .
H5 H 0.469631 0.433310 0.197353 0.043 Uiso 1 1 calc R . . . .
O2 O 0.97900(14) 0.8690(3) 0.41763(9) 0.0863(7) Uani 1 1 d . . . . .
C10 C 0.66341(12) 0.62847(19) 0.41316(8) 0.0308(4) Uani 1 1 d . . . . .
C21 C 0.74889(13) 0.2300(2) 0.41347(9) 0.0377(4) Uani 1 1 d . . . . .
C15 C 0.71912(13) 0.6950(2) 0.36554(8) 0.0355(4) Uani 1 1 d . . . . .
H15 H 0.698014 0.694780 0.322779 0.043 Uiso 1 1 calc R . . . .
C4 C 0.37278(13) 0.5937(2) 0.17217(10) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.384197 0.592542 0.127860 0.050 Uiso 1 1 calc R . . . .
C18 C 0.52155(12) -0.0275(2) 0.32436(10) 0.0371(4) Uani 1 1 d . . . . .
C23 C 0.59459(15) 0.2177(2) 0.46060(9) 0.0423(5) Uani 1 1 d . . . . .
H23 H 0.529136 0.232584 0.458234 0.051 Uiso 1 1 calc R . . . .
C1 C 0.33762(13) 0.5976(2) 0.30393(10) 0.0387(4) Uani 1 1 d . . . . .
H1 H 0.325473 0.599612 0.348138 0.046 Uiso 1 1 calc R . . . .
C13 C 0.83491(14) 0.7582(2) 0.44442(9) 0.0393(4) Uani 1 1 d . . . . .
C14 C 0.80549(14) 0.7616(2) 0.38087(9) 0.0405(4) Uani 1 1 d . . . . .
H14 H 0.842693 0.807454 0.349148 0.049 Uiso 1 1 calc R . . . .
C17 C 0.44307(12) 0.0893(2) 0.33603(11) 0.0413(5) Uani 1 1 d . . . . .
H17A H 0.437392 0.113555 0.381692 0.050 Uiso 1 1 calc R . . . .
H17B H 0.382307 0.052139 0.319911 0.050 Uiso 1 1 calc R . . . .
C11 C 0.69476(15) 0.6291(3) 0.47726(9) 0.0439(5) Uani 1 1 d . . . . .
H11 H 0.657087 0.585989 0.509413 0.053 Uiso 1 1 calc R . . . .
C3 C 0.30619(13) 0.6892(2) 0.19805(11) 0.0436(5) Uani 1 1 d . . . . .
C2 C 0.28743(14) 0.6953(2) 0.26269(11) 0.0480(5) Uani 1 1 d . . . . .
H2 H 0.242174 0.763231 0.278829 0.058 Uiso 1 1 calc R . . . .
C12 C 0.78124(16) 0.6932(3) 0.49310(9) 0.0492(5) Uani 1 1 d . . . . .
H12 H 0.803128 0.692804 0.535683 0.059 Uiso 1 1 calc R . . . .
C27 C 0.89665(13) 0.2794(3) 0.34556(12) 0.0514(5) Uani 1 1 d . . . . .
H27A H 0.908727 0.279545 0.299369 0.062 Uiso 1 1 calc R . . . .
H27B H 0.922804 0.184908 0.363358 0.062 Uiso 1 1 calc R . . . .
C24 C 0.6365(2) 0.1637(3) 0.51738(10) 0.0596(6) Uani 1 1 d . . . . .
H24 H 0.598838 0.142140 0.553133 0.071 Uiso 1 1 calc R . . . .
C26 C 0.79157(17) 0.1760(3) 0.46922(11) 0.0567(6) Uani 1 1 d . . . . .
H26 H 0.857147 0.162935 0.471992 0.068 Uiso 1 1 calc R . . . .
C25 C 0.7330(2) 0.1420(3) 0.52098(12) 0.0675(7) Uani 1 1 d . . . . .
H25 H 0.759760 0.103645 0.558999 0.081 Uiso 1 1 calc R . . . .
C28 C 0.94602(17) 0.4126(4) 0.37548(18) 0.0837(10) Uani 1 1 d . . . . .
H28 H 0.917628 0.452264 0.412472 0.100 Uiso 1 1 calc R . . . .
C29 C 1.0194(2) 0.4783(4) 0.3583(2) 0.0999(12) Uani 1 1 d . . . . .
H29A H 1.051544 0.444717 0.321701 0.120 Uiso 1 1 calc R . . . .
H29B H 1.042654 0.561578 0.381982 0.120 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'
F F 0.0171 0.0103 '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
N3 N2 C19 113.59(13) . . ?
N3 N2 C16 104.87(12) . . ?
C16 N2 C19 108.42(12) . . ?
N2 N3 H3 122.9 . . ?
C18 N3 N2 114.23(13) . . ?
C18 N3 H3 122.9 . . ?
C20 N4 C21 111.13(14) . . ?
C20 N4 C27 124.22(17) . . ?
C21 N4 C27 124.49(17) . . ?
N2 C19 C8 100.83(12) . . ?
N2 C19 C20 104.68(12) . . ?
N2 C19 C22 118.30(13) . . ?
C8 C19 C20 113.77(13) . . ?
C22 C19 C8 117.39(13) . . ?
C22 C19 C20 101.68(13) . . ?
C5 C6 C7 120.46(15) . . ?
C5 C6 C1 118.33(16) . . ?
C1 C6 C7 121.19(16) . . ?
O3 N1 C13 118.55(19) . . ?
O2 N1 O3 122.74(19) . . ?
O2 N1 C13 118.71(18) . . ?
C19 C8 H8 108.5 . . ?
C19 C8 C7 105.80(12) . . ?
C7 C8 H8 108.5 . . ?
C9 C8 C19 112.32(13) . . ?
C9 C8 H8 108.5 . . ?
C9 C8 C7 113.09(13) . . ?
C6 C7 C8 111.39(13) . . ?
C6 C7 H7 108.7 . . ?
C6 C7 C16 114.20(14) . . ?
C8 C7 H7 108.7 . . ?
C16 C7 C8 105.01(12) . . ?
C16 C7 H7 108.7 . . ?
O5 C20 N4 126.69(15) . . ?
O5 C20 C19 124.91(15) . . ?
N4 C20 C19 108.35(14) . . ?
N2 C16 C7 105.68(13) . . ?
N2 C16 H16 108.6 . . ?
N2 C16 C17 105.19(13) . . ?
C7 C16 H16 108.6 . . ?
C17 C16 C7 119.73(15) . . ?
C17 C16 H16 108.6 . . ?
C21 C22 C19 108.46(14) . . ?
C23 C22 C19 132.43(16) . . ?
C23 C22 C21 118.98(17) . . ?
O1 C9 C8 122.04(16) . . ?
O1 C9 C10 120.43(15) . . ?
C10 C9 C8 117.40(13) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.55(17) . . ?
C4 C5 H5 119.2 . . ?
C15 C10 C9 121.85(15) . . ?
C15 C10 C11 119.73(17) . . ?
C11 C10 C9 118.42(16) . . ?
C22 C21 N4 109.75(15) . . ?
C26 C21 N4 127.71(18) . . ?
C26 C21 C22 122.45(19) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.74(17) . . ?
C14 C15 H15 119.6 . . ?
C5 C4 H4 121.1 . . ?
C3 C4 C5 117.90(19) . . ?
C3 C4 H4 121.1 . . ?
O4 C18 N3 125.25(18) . . ?
O4 C18 C17 127.19(17) . . ?
N3 C18 C17 107.51(14) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.75(18) . . ?
C2 C1 H1 119.6 . . ?
C14 C13 N1 118.55(17) . . ?
C14 C13 C12 122.80(18) . . ?
C12 C13 N1 118.61(17) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 C15 118.02(17) . . ?
C13 C14 H14 121.0 . . ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 C16 102.47(14) . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.15(18) . . ?
C12 C11 H11 119.9 . . ?
F1 C3 C2 118.91(18) . . ?
C4 C3 F1 118.04(19) . . ?
C4 C3 C2 123.05(18) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.41(18) . . ?
C3 C2 H2 120.8 . . ?
C13 C12 H12 120.7 . . ?
C11 C12 C13 118.55(18) . . ?
C11 C12 H12 120.7 . . ?
N4 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
N4 C27 C28 112.97(19) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C21 C26 H26 121.3 . . ?
C21 C26 C25 117.4(2) . . ?
C25 C26 H26 121.3 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C28 H28 115.4 . . ?
C29 C28 C27 129.2(3) . . ?
C29 C28 H28 115.4 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
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
O5 C20 1.218(2) . ?
O1 C9 1.207(2) . ?
F1 C3 1.362(2) . ?
N2 N3 1.4185(19) . ?
N2 C19 1.497(2) . ?
N2 C16 1.494(2) . ?
O4 C18 1.215(2) . ?
N3 H3 0.8600 . ?
N3 C18 1.351(2) . ?
N4 C20 1.350(2) . ?
N4 C21 1.417(2) . ?
N4 C27 1.463(2) . ?
C19 C8 1.544(2) . ?
C19 C20 1.546(2) . ?
C19 C22 1.517(2) . ?
C6 C7 1.512(2) . ?
C6 C5 1.384(2) . ?
C6 C1 1.388(2) . ?
N1 O3 1.211(2) . ?
N1 O2 1.211(2) . ?
N1 C13 1.472(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.555(2) . ?
C8 C9 1.516(2) . ?
C7 H7 0.9800 . ?
C7 C16 1.535(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.528(2) . ?
C22 C21 1.389(2) . ?
C22 C23 1.379(2) . ?
C9 C10 1.500(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(3) . ?
C10 C15 1.387(2) . ?
C10 C11 1.393(2) . ?
C21 C26 1.377(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(3) . ?
C18 C17 1.518(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C13 C14 1.374(3) . ?
C13 C12 1.381(3) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(3) . ?
C3 C2 1.363(3) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.481(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.232(4) . ?
C29 H29A 0.9300 . ?
C29 H29B 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
O1 C9 C10 C15 -142.13(18) . . . . ?
O1 C9 C10 C11 37.9(2) . . . . ?
F1 C3 C2 C1 179.10(18) . . . . ?
N2 N3 C18 O4 170.8(2) . . . . ?
N2 N3 C18 C17 -7.0(2) . . . . ?
N2 C19 C8 C7 34.44(14) . . . . ?
N2 C19 C8 C9 158.28(12) . . . . ?
N2 C19 C20 O5 61.5(2) . . . . ?
N2 C19 C20 N4 -115.88(14) . . . . ?
N2 C19 C22 C21 108.33(16) . . . . ?
N2 C19 C22 C23 -75.9(2) . . . . ?
N2 C16 C17 C18 -23.68(19) . . . . ?
O4 C18 C17 C16 -158.6(2) . . . . ?
N3 N2 C19 C8 -153.82(12) . . . . ?
N3 N2 C19 C20 87.87(15) . . . . ?
N3 N2 C19 C22 -24.40(18) . . . . ?
N3 N2 C16 C7 147.89(13) . . . . ?
N3 N2 C16 C17 20.29(18) . . . . ?
N3 C18 C17 C16 19.0(2) . . . . ?
N4 C21 C26 C25 175.7(2) . . . . ?
N4 C27 C28 C29 -150.4(3) . . . . ?
C19 N2 N3 C18 109.52(16) . . . . ?
C19 N2 C16 C7 26.22(16) . . . . ?
C19 N2 C16 C17 -101.37(16) . . . . ?
C19 C8 C7 C6 -143.76(13) . . . . ?
C19 C8 C7 C16 -19.65(16) . . . . ?
C19 C8 C9 O1 -112.85(17) . . . . ?
C19 C8 C9 C10 63.08(18) . . . . ?
C19 C22 C21 N4 1.7(2) . . . . ?
C19 C22 C21 C26 178.62(19) . . . . ?
C19 C22 C23 C24 -177.3(2) . . . . ?
C6 C7 C16 N2 119.06(14) . . . . ?
C6 C7 C16 C17 -122.66(16) . . . . ?
C6 C5 C4 C3 1.1(3) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
N1 C13 C14 C15 176.84(18) . . . . ?
N1 C13 C12 C11 -177.7(2) . . . . ?
C8 C19 C20 O5 -47.6(2) . . . . ?
C8 C19 C20 N4 134.99(14) . . . . ?
C8 C19 C22 C21 -130.38(15) . . . . ?
C8 C19 C22 C23 45.4(3) . . . . ?
C8 C7 C16 N2 -3.25(16) . . . . ?
C8 C7 C16 C17 115.03(16) . . . . ?
C8 C9 C10 C15 41.9(2) . . . . ?
C8 C9 C10 C11 -138.13(17) . . . . ?
C7 C6 C5 C4 -179.87(17) . . . . ?
C7 C6 C1 C2 179.08(17) . . . . ?
C7 C8 C9 O1 6.8(2) . . . . ?
C7 C8 C9 C10 -177.24(13) . . . . ?
C7 C16 C17 C18 -142.21(16) . . . . ?
O3 N1 C13 C14 176.6(2) . . . . ?
O3 N1 C13 C12 -5.6(3) . . . . ?
C20 N4 C21 C22 3.7(2) . . . . ?
C20 N4 C21 C26 -173.0(2) . . . . ?
C20 N4 C27 C28 93.8(3) . . . . ?
C20 C19 C8 C7 145.92(13) . . . . ?
C20 C19 C8 C9 -90.24(16) . . . . ?
C20 C19 C22 C21 -5.58(18) . . . . ?
C20 C19 C22 C23 170.2(2) . . . . ?
C16 N2 N3 C18 -8.69(19) . . . . ?
C16 N2 C19 C8 -37.67(15) . . . . ?
C16 N2 C19 C20 -155.99(13) . . . . ?
C16 N2 C19 C22 91.75(16) . . . . ?
C22 C19 C8 C7 -95.56(16) . . . . ?
C22 C19 C8 C9 28.28(19) . . . . ?
C22 C19 C20 O5 -174.78(16) . . . . ?
C22 C19 C20 N4 7.81(17) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C9 C8 C7 C6 92.89(16) . . . . ?
C9 C8 C7 C16 -143.00(13) . . . . ?
C9 C10 C15 C14 -179.83(17) . . . . ?
C9 C10 C11 C12 178.97(19) . . . . ?
C5 C6 C7 C8 76.66(19) . . . . ?
C5 C6 C7 C16 -42.1(2) . . . . ?
C5 C6 C1 C2 0.9(3) . . . . ?
C5 C4 C3 F1 -179.85(18) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
O2 N1 C13 C14 -2.8(3) . . . . ?
O2 N1 C13 C12 175.1(2) . . . . ?
C10 C15 C14 C13 0.8(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C21 N4 C20 O5 175.28(17) . . . . ?
C21 N4 C20 C19 -7.37(19) . . . . ?
C21 N4 C27 C28 -81.3(3) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C21 C26 C25 C24 -1.1(4) . . . . ?
C15 C10 C11 C12 -1.0(3) . . . . ?
C4 C3 C2 C1 -1.1(3) . . . . ?
C23 C22 C21 N4 -174.75(17) . . . . ?
C23 C22 C21 C26 2.2(3) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C1 C6 C7 C8 -101.49(18) . . . . ?
C1 C6 C7 C16 139.76(16) . . . . ?
C1 C6 C5 C4 -1.7(3) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C27 N4 C20 O5 -0.4(3) . . . . ?
C27 N4 C20 C19 176.97(17) . . . . ?
C27 N4 C21 C22 179.37(18) . . . . ?
C27 N4 C21 C26 2.7(3) . . . . ?
