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#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060345.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_7060345
loop_
_publ_author_name
'Kvyatkovskaya, Elizaveta A.'
'Epifanova, Polina P.'
'Nikitina, Eugeniya V.'
'Senin, Aleksey A.'
'Khrustalev, Victor N.'
'Polyanskii, Kirill B.'
'Zubkov, Fedor I.'
_publ_section_title
;
 Synthesis and ethylene-promoted metathesis of adducts of tandem
 [4+2]/[4+2] cycloaddition between bis-furyl dienes and maleic acid
 derivatives
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3400
_journal_page_last               3407
_journal_paper_doi               10.1039/D0NJ04528D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C24 H24 N2 O6'
_chemical_formula_sum            'C24 H24 N2 O6'
_chemical_formula_weight         436.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-08-30 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.912(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.910(4)
_cell_length_b                   5.5297(7)
_cell_length_c                   26.685(4)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.62
_cell_volume                     4646.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28546
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.587
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.969
_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            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0628
_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)+(0.0605P)²+5.09P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2547
_reflns_number_total             4692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04528d2.cif
_cod_data_source_block           10c_sq
_cod_depositor_comments
'Adding full bibliography for 7060344--7060348.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060345
_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   0.995
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.39171(10) 0.5637(6) 0.42355(11) 0.0323(7) Uani 1 1 d . . . . .
H1A H 0.4085 0.4203 0.4196 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3720 0.6036 0.3887 0.039 Uiso 1 1 calc R U . . .
N2 N 0.42003(8) 0.7670(5) 0.44284(9) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.45015(10) 0.7319(6) 0.49482(11) 0.0328(7) Uani 1 1 d . . . . .
H3A H 0.4675 0.8799 0.5048 0.039 Uiso 1 1 calc R U . . .
H3B H 0.4695 0.5972 0.4931 0.039 Uiso 1 1 calc R U . . .
C3A C 0.42869(10) 0.6759(6) 0.53716(11) 0.0318(7) Uani 1 1 d . . . . .
O4 O 0.40841(7) 0.8961(4) 0.54711(7) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.37438(10) 0.8327(6) 0.56864(11) 0.0341(8) Uani 1 1 d . . . . .
H5 H 0.3507 0.9506 0.5551 0.041 Uiso 1 1 calc R U . . .
C5A C 0.35878(10) 0.5824(6) 0.54667(11) 0.0318(7) Uani 1 1 d . . . . .
H5A H 0.3553 0.4681 0.5742 0.038 Uiso 1 1 calc R U . . .
C6 C 0.31895(10) 0.5987(6) 0.49940(11) 0.0310(7) Uani 1 1 d . . . . .
H6 H 0.2957 0.6984 0.5060 0.037 Uiso 1 1 calc R U . . .
O6 O 0.33579(7) 0.6972(4) 0.45945(7) 0.0306(5) Uani 1 1 d . . . . .
C6A C 0.30456(10) 0.3469(6) 0.47758(11) 0.0323(7) Uani 1 1 d . . . . .
H6A H 0.3033 0.2295 0.5056 0.039 Uiso 1 1 calc R U . . .
C7 C 0.26372(11) 0.3569(6) 0.43374(11) 0.0334(7) Uani 1 1 d . . . . .
O7 O 0.22931(7) 0.4223(4) 0.43647(8) 0.0403(6) Uani 1 1 d . . . . .
N8 N 0.27134(8) 0.2744(4) 0.38794(9) 0.0325(6) Uani 1 1 d . . . . .
C9 C 0.31457(11) 0.2391(5) 0.39417(11) 0.0332(7) Uani 1 1 d . . . . .
O9 O 0.32896(7) 0.1874(4) 0.35866(8) 0.0421(6) Uani 1 1 d . . . . .
C9A C 0.33882(10) 0.2781(5) 0.45065(11) 0.0315(7) Uani 1 1 d . . . . .
H9A H 0.3551 0.1309 0.4667 0.038 Uiso 1 1 calc R U . . .
C9B C 0.36658(10) 0.5069(5) 0.46122(11) 0.0300(7) Uani 1 1 d . . . . .
C9C C 0.39218(10) 0.4947(6) 0.51993(10) 0.0311(7) Uani 1 1 d . . . . .
H9C H 0.4019 0.3262 0.5308 0.037 Uiso 1 1 calc R U . . .
C10 C 0.43084(11) 0.9274(6) 0.41048(11) 0.0336(7) Uani 1 1 d . . . . .
O10 O 0.45690(7) 1.0867(4) 0.42456(8) 0.0383(6) Uani 1 1 d . . . . .
O11 O 0.40887(7) 0.8870(4) 0.35971(7) 0.0382(6) Uani 1 1 d . . . . .
C11 C 0.41513(12) 1.0699(7) 0.32387(12) 0.0483(9) Uani 1 1 d . . . . .
H11A H 0.3984 1.0287 0.2881 0.072 Uiso 1 1 calc R U . . .
H11B H 0.4453 1.0774 0.3257 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4060 1.2273 0.3335 0.072 Uiso 1 1 calc R U . . .
C12 C 0.46345(10) 0.6055(6) 0.58579(11) 0.0340(7) Uani 1 1 d . . . . .
H12 H 0.4799 0.7339 0.6052 0.041 Uiso 1 1 calc R U . . .
C13 C 0.47344(11) 0.3863(6) 0.60425(13) 0.0452(9) Uani 1 1 d . . . . .
H13A H 0.4580 0.2510 0.5864 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4961 0.3630 0.6354 0.054 Uiso 1 1 calc R U . . .
C14 C 0.38838(11) 0.8471(6) 0.62722(12) 0.0404(8) Uani 1 1 d . . . . .
H14 H 0.4113 0.7469 0.6457 0.048 Uiso 1 1 calc R U . . .
C15 C 0.37123(12) 0.9879(7) 0.65460(12) 0.0481(9) Uani 1 1 d . . . . .
H15A H 0.3482 1.0904 0.6374 0.058 Uiso 1 1 calc R U . . .
H15B H 0.3817 0.9879 0.6917 0.058 Uiso 1 1 calc R U . . .
C16 C 0.23884(10) 0.2427(6) 0.33925(11) 0.0329(7) Uani 1 1 d . . . . .
C17 C 0.21248(11) 0.0428(6) 0.33287(12) 0.0397(8) Uani 1 1 d . . . . .
H17 H 0.2157 -0.0708 0.3605 0.048 Uiso 1 1 calc R U . . .
C18 C 0.18134(12) 0.0112(7) 0.28562(14) 0.0491(9) Uani 1 1 d . . . . .
H18 H 0.1630 -0.1249 0.2807 0.059 Uiso 1 1 calc R U . . .
C19 C 0.17684(12) 0.1758(7) 0.24571(13) 0.0469(9) Uani 1 1 d . . . . .
H19 H 0.1555 0.1519 0.2134 0.056 Uiso 1 1 calc R U . . .
C20 C 0.20295(12) 0.3743(7) 0.25230(13) 0.0470(9) Uani 1 1 d . . . . .
H20 H 0.1996 0.4875 0.2246 0.056 Uiso 1 1 calc R U . . .
C21 C 0.23431(11) 0.4096(6) 0.29950(12) 0.0386(8) Uani 1 1 d . . . . .
H21 H 0.2524 0.5468 0.3043 0.046 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
N2 C1 C9B 110.1(2) . . ?
N2 C1 H1A 109.6 . . ?
C9B C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
C9B C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C10 N2 C1 122.7(2) . . ?
C10 N2 C3 117.4(3) . . ?
C1 N2 C3 114.8(2) . . ?
N2 C3 C3A 113.3(3) . . ?
N2 C3 H3A 108.9 . . ?
C3A C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C3A C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O4 C3A C12 109.5(2) . . ?
O4 C3A C3 107.6(2) . . ?
C12 C3A C3 106.9(3) . . ?
O4 C3A C9C 104.0(2) . . ?
C12 C3A C9C 115.0(3) . . ?
C3 C3A C9C 113.7(2) . . ?
C5 O4 C3A 108.7(2) . . ?
O4 C5 C14 111.3(3) . . ?
O4 C5 C5A 106.3(2) . . ?
C14 C5 C5A 114.5(3) . . ?
O4 C5 H5 108.2 . . ?
C14 C5 H5 108.2 . . ?
C5A C5 H5 108.2 . . ?
C5 C5A C6 111.9(3) . . ?
C5 C5A C9C 104.8(2) . . ?
C6 C5A C9C 101.0(2) . . ?
C5 C5A H5A 112.8 . . ?
C6 C5A H5A 112.8 . . ?
C9C C5A H5A 112.8 . . ?
O6 C6 C6A 101.8(2) . . ?
O6 C6 C5A 102.1(2) . . ?
C6A C6 C5A 110.8(3) . . ?
O6 C6 H6 113.6 . . ?
C6A C6 H6 113.6 . . ?
C5A C6 H6 113.6 . . ?
C6 O6 C9B 96.7(2) . . ?
C7 C6A C6 111.7(3) . . ?
C7 C6A C9A 104.7(2) . . ?
C6 C6A C9A 102.3(2) . . ?
C7 C6A H6A 112.5 . . ?
C6 C6A H6A 112.5 . . ?
C9A C6A H6A 112.5 . . ?
O7 C7 N8 124.1(3) . . ?
O7 C7 C6A 127.1(3) . . ?
N8 C7 C6A 108.8(3) . . ?
C7 N8 C9 112.2(2) . . ?
C7 N8 C16 123.9(3) . . ?
C9 N8 C16 123.8(2) . . ?
O9 C9 N8 123.8(3) . . ?
O9 C9 C9A 127.2(3) . . ?
N8 C9 C9A 109.0(2) . . ?
C9 C9A C9B 114.6(2) . . ?
C9 C9A C6A 104.7(3) . . ?
C9B C9A C6A 100.8(2) . . ?
C9 C9A H9A 112.0 . . ?
C9B C9A H9A 112.0 . . ?
C6A C9A H9A 112.0 . . ?
O6 C9B C1 109.9(2) . . ?
O6 C9B C9A 102.6(2) . . ?
C1 C9B C9A 117.4(2) . . ?
O6 C9B C9C 103.5(2) . . ?
C1 C9B C9C 116.2(3) . . ?
C9A C9B C9C 105.6(2) . . ?
C3A C9C C9B 115.1(2) . . ?
C3A C9C C5A 104.9(2) . . ?
C9B C9C C5A 101.6(2) . . ?
C3A C9C H9C 111.5 . . ?
C9B C9C H9C 111.5 . . ?
C5A C9C H9C 111.5 . . ?
O10 C10 O11 123.6(3) . . ?
O10 C10 N2 124.9(3) . . ?
O11 C10 N2 111.5(3) . . ?
C10 O11 C11 114.1(3) . . ?
O11 C11 H11A 109.5 . . ?
O11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C3A 127.2(3) . . ?
C13 C12 H12 116.4 . . ?
C3A C12 H12 116.4 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C15 C14 C5 124.4(3) . . ?
C15 C14 H14 117.8 . . ?
C5 C14 H14 117.8 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C21 C16 C17 121.0(3) . . ?
C21 C16 N8 120.0(3) . . ?
C17 C16 N8 119.0(3) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.2(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
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 N2 1.456(4) . ?
C1 C9B 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C10 1.356(4) . ?
N2 C3 1.464(4) . ?
C3 C3A 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A O4 1.450(4) . ?
C3A C12 1.510(4) . ?
C3A C9C 1.529(4) . ?
O4 C5 1.443(4) . ?
C5 C14 1.498(4) . ?
C5 C5A 1.532(4) . ?
C5 H5 1.0000 . ?
C5A C6 1.535(4) . ?
C5A C9C 1.552(4) . ?
C5A H5A 1.0000 . ?
C6 O6 1.444(3) . ?
C6 C6A 1.530(4) . ?
C6 H6 1.0000 . ?
O6 C9B 1.452(3) . ?
C6A C7 1.504(4) . ?
C6A C9A 1.550(4) . ?
C6A H6A 1.0000 . ?
C7 O7 1.211(4) . ?
C7 N8 1.394(4) . ?
N8 C9 1.397(4) . ?
N8 C16 1.433(4) . ?
C9 O9 1.211(3) . ?
C9 C9A 1.502(4) . ?
C9A C9B 1.538(4) . ?
C9A H9A 1.0000 . ?
C9B C9C 1.549(4) . ?
C9C H9C 1.0000 . ?
C10 O10 1.211(4) . ?
C10 O11 1.356(3) . ?
O11 C11 1.447(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.314(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C14 C15 1.303(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C16 C21 1.381(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
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
C1 H1A O10 0.99 2.42 3.395(4) 170.4 1_545
C6A H6A O7 1.00 2.28 3.195(4) 151.1 7_556
C9A H9A O6 1.00 2.47 3.224(4) 131.4 1_545
C9C H9C O4 1.00 2.42 3.397(4) 166.8 1_545
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
C9B C1 N2 C10 -148.1(3) . . . . ?
C9B C1 N2 C3 58.0(3) . . . . ?
C10 N2 C3 C3A 147.1(3) . . . . ?
C1 N2 C3 C3A -57.5(3) . . . . ?
N2 C3 C3A O4 -71.5(3) . . . . ?
N2 C3 C3A C12 171.1(3) . . . . ?
N2 C3 C3A C9C 43.1(4) . . . . ?
C12 C3A O4 C5 -88.1(3) . . . . ?
C3 C3A O4 C5 156.2(2) . . . . ?
C9C C3A O4 C5 35.3(3) . . . . ?
C3A O4 C5 C14 96.6(3) . . . . ?
C3A O4 C5 C5A -28.7(3) . . . . ?
O4 C5 C5A C6 -98.4(3) . . . . ?
C14 C5 C5A C6 138.3(3) . . . . ?
O4 C5 C5A C9C 10.1(3) . . . . ?
C14 C5 C5A C9C -113.2(3) . . . . ?
C5 C5A C6 O6 71.1(3) . . . . ?
C9C C5A C6 O6 -39.9(3) . . . . ?
C5 C5A C6 C6A 178.9(2) . . . . ?
C9C C5A C6 C6A 67.9(3) . . . . ?
C6A C6 O6 C9B -56.6(3) . . . . ?
C5A C6 O6 C9B 58.0(3) . . . . ?
O6 C6 C6A C7 -76.3(3) . . . . ?
C5A C6 C6A C7 175.8(2) . . . . ?
O6 C6 C6A C9A 35.3(3) . . . . ?
C5A C6 C6A C9A -72.7(3) . . . . ?
C6 C6A C7 O7 -63.8(4) . . . . ?
C9A C6A C7 O7 -173.8(3) . . . . ?
C6 C6A C7 N8 116.9(3) . . . . ?
C9A C6A C7 N8 6.9(3) . . . . ?
O7 C7 N8 C9 172.6(3) . . . . ?
C6A C7 N8 C9 -8.1(3) . . . . ?
O7 C7 N8 C16 -4.0(5) . . . . ?
C6A C7 N8 C16 175.3(3) . . . . ?
C7 N8 C9 O9 -173.7(3) . . . . ?
C16 N8 C9 O9 2.9(5) . . . . ?
C7 N8 C9 C9A 5.8(3) . . . . ?
C16 N8 C9 C9A -177.6(3) . . . . ?
O9 C9 C9A C9B 68.9(4) . . . . ?
N8 C9 C9A C9B -110.6(3) . . . . ?
O9 C9 C9A C6A 178.3(3) . . . . ?
N8 C9 C9A C6A -1.1(3) . . . . ?
C7 C6A C9A C9 -3.4(3) . . . . ?
C6 C6A C9A C9 -120.1(2) . . . . ?
C7 C6A C9A C9B 115.8(3) . . . . ?
C6 C6A C9A C9B -0.9(3) . . . . ?
C6 O6 C9B C1 -177.9(2) . . . . ?
C6 O6 C9B C9A 56.4(2) . . . . ?
C6 O6 C9B C9C -53.2(3) . . . . ?
N2 C1 C9B O6 70.4(3) . . . . ?
N2 C1 C9B C9A -172.9(3) . . . . ?
N2 C1 C9B C9C -46.6(4) . . . . ?
C9 C9A C9B O6 78.2(3) . . . . ?
C6A C9A C9B O6 -33.6(3) . . . . ?
C9 C9A C9B C1 -42.4(4) . . . . ?
C6A C9A C9B C1 -154.2(3) . . . . ?
C9 C9A C9B C9C -173.7(2) . . . . ?
C6A C9A C9B C9C 74.5(3) . . . . ?
O4 C3A C9C C9B 83.6(3) . . . . ?
C12 C3A C9C C9B -156.7(3) . . . . ?
C3 C3A C9C C9B -33.1(4) . . . . ?
O4 C3A C9C C5A -27.2(3) . . . . ?
C12 C3A C9C C5A 92.5(3) . . . . ?
C3 C3A C9C C5A -143.9(3) . . . . ?
O6 C9B C9C C3A -84.5(3) . . . . ?
C1 C9B C9C C3A 36.0(4) . . . . ?
C9A C9B C9C C3A 168.0(2) . . . . ?
O6 C9B C9C C5A 28.2(3) . . . . ?
C1 C9B C9C C5A 148.7(3) . . . . ?
C9A C9B C9C C5A -79.3(3) . . . . ?
C5 C5A C9C C3A 10.5(3) . . . . ?
C6 C5A C9C C3A 126.8(2) . . . . ?
C5 C5A C9C C9B -109.7(3) . . . . ?
C6 C5A C9C C9B 6.6(3) . . . . ?
C1 N2 C10 O10 -173.6(3) . . . . ?
C3 N2 C10 O10 -20.2(5) . . . . ?
C1 N2 C10 O11 6.1(4) . . . . ?
C3 N2 C10 O11 159.4(3) . . . . ?
O10 C10 O11 C11 -7.5(4) . . . . ?
N2 C10 O11 C11 172.8(3) . . . . ?
O4 C3A C12 C13 140.9(3) . . . . ?
C3 C3A C12 C13 -102.9(4) . . . . ?
C9C C3A C12 C13 24.3(5) . . . . ?
O4 C5 C14 C15 120.1(4) . . . . ?
C5A C5 C14 C15 -119.4(4) . . . . ?
C7 N8 C16 C21 103.6(3) . . . . ?
C9 N8 C16 C21 -72.6(4) . . . . ?
C7 N8 C16 C17 -76.7(4) . . . . ?
C9 N8 C16 C17 107.1(4) . . . . ?
C21 C16 C17 C18 0.3(5) . . . . ?
N8 C16 C17 C18 -179.4(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
N8 C16 C21 C20 179.2(3) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350094
