#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060348.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_7060348
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         'C27 H22 N2 O5'
_chemical_formula_sum            'C27 H22 N2 O5'
_chemical_formula_weight         454.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8725(2)
_cell_length_b                   16.5515(3)
_cell_length_c                   29.9337(6)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.50
_cell_volume                     4891.31(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.997
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            118382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.605
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.966
_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    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+1.5673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7091
_reflns_number_total             8883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04528d2.cif
_cod_data_source_block           6f
_cod_depositor_comments
'Adding full bibliography for 7060344--7060348.cif.'
_cod_database_code               7060348
_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   0.975
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.81720(10) 0.71455(6) 0.67509(3) 0.01800(16) Uani 1 1 d . . . . .
H1A H 0.8977 0.6808 0.6687 0.022 Uiso 1 1 calc R U . . .
H1B H 0.7441 0.6784 0.6857 0.022 Uiso 1 1 calc R U . . .
N2 N 0.77332(8) 0.75441(5) 0.63379(3) 0.01789(15) Uani 1 1 d . . . . .
C3 C 0.86677(10) 0.81504(6) 0.61572(3) 0.02021(17) Uani 1 1 d . . . . .
H3A H 0.8268 0.8401 0.5887 0.024 Uiso 1 1 calc R U . . .
H3B H 0.9530 0.7888 0.6071 0.024 Uiso 1 1 calc R U . . .
C3A C 0.89369(9) 0.87898(6) 0.65029(3) 0.01865(17) Uani 1 1 d . . . . .
C4 C 0.98955(11) 0.94880(6) 0.64007(4) 0.02372(19) Uani 1 1 d . . . . .
H4 H 1.0611 0.9497 0.6188 0.028 Uiso 1 1 calc R U . . .
C5 C 0.95145(11) 1.00835(6) 0.66731(4) 0.0251(2) Uani 1 1 d . . . . .
H5 H 0.9899 1.0608 0.6694 0.030 Uiso 1 1 calc R U . . .
C6 C 0.83337(10) 0.97477(6) 0.69447(3) 0.02101(18) Uani 1 1 d . . . . .
H6 H 0.7718 1.0162 0.7079 0.025 Uiso 1 1 calc R U . . .
O6 O 0.77125(7) 0.92143(4) 0.66232(2) 0.01955(14) Uani 1 1 d . . . . .
C6A C 0.89829(9) 0.91403(6) 0.72841(3) 0.01824(17) Uani 1 1 d . . . . .
H6A H 0.9771 0.9376 0.7448 0.022 Uiso 1 1 calc R U . . .
C7 C 0.80027(9) 0.86825(6) 0.75925(3) 0.01716(16) Uani 1 1 d . . . . .
H7 H 0.7380 0.9040 0.7766 0.021 Uiso 1 1 calc R U . . .
O7 O 0.73167(6) 0.81252(4) 0.72979(2) 0.01606(13) Uani 1 1 d . . . . .
C7A C 0.88371(9) 0.80891(6) 0.78849(3) 0.01716(16) Uani 1 1 d . . . . .
H7A H 0.9651 0.8349 0.8022 0.021 Uiso 1 1 calc R U . . .
C8 C 0.79500(9) 0.76673(6) 0.82252(3) 0.01762(16) Uani 1 1 d . . . . .
O8 O 0.73773(8) 0.79693(5) 0.85411(2) 0.02211(14) Uani 1 1 d . . . . .
N9 N 0.78392(8) 0.68516(5) 0.81071(3) 0.01707(14) Uani 1 1 d . . . . .
C10 C 0.85593(9) 0.66619(6) 0.77225(3) 0.01695(16) Uani 1 1 d . . . . .
O10 O 0.86337(8) 0.59904(4) 0.75616(2) 0.02117(14) Uani 1 1 d . . . . .
C10A C 0.92091(9) 0.74210(5) 0.75463(3) 0.01628(16) Uani 1 1 d . . . . .
H10A H 1.0211 0.7362 0.7510 0.020 Uiso 1 1 calc R U . . .
C10B C 0.85170(9) 0.77436(5) 0.71157(3) 0.01550(15) Uani 1 1 d . . . . .
C10C C 0.94001(9) 0.84544(6) 0.69593(3) 0.01698(16) Uani 1 1 d . . . . .
H10C H 1.0391 0.8331 0.6969 0.020 Uiso 1 1 calc R U . . .
C11 C 0.64277(9) 0.74498(6) 0.61996(3) 0.01716(16) Uani 1 1 d . . . . .
O11 O 0.55708(7) 0.70949(4) 0.64263(2) 0.02150(14) Uani 1 1 d . . . . .
C12 C 0.60548(10) 0.77579(6) 0.57436(3) 0.01857(17) Uani 1 1 d . . . . .
C13 C 0.68663(12) 0.76195(7) 0.53696(4) 0.0267(2) Uani 1 1 d . . . . .
H13 H 0.7709 0.7349 0.5402 0.032 Uiso 1 1 calc R U . . .
C14 C 0.64482(13) 0.78759(8) 0.49490(4) 0.0319(2) Uani 1 1 d . . . . .
H14 H 0.6996 0.7771 0.4695 0.038 Uiso 1 1 calc R U . . .
C15 C 0.52336(13) 0.82831(8) 0.49018(4) 0.0298(2) Uani 1 1 d . . . . .
H15 H 0.4957 0.8470 0.4616 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44194(11) 0.84187(7) 0.52712(4) 0.0267(2) Uani 1 1 d . . . . .
H16 H 0.3585 0.8698 0.5237 0.032 Uiso 1 1 calc R U . . .
C17 C 0.48167(10) 0.81477(6) 0.56920(3) 0.02132(18) Uani 1 1 d . . . . .
H17 H 0.4244 0.8229 0.5943 0.026 Uiso 1 1 calc R U . . .
C18 C 0.71472(9) 0.62598(6) 0.83693(3) 0.01809(17) Uani 1 1 d . . . . .
C19 C 0.75190(12) 0.61533(7) 0.88137(3) 0.02459(19) Uani 1 1 d . . . . .
H19 H 0.8227 0.6466 0.8942 0.030 Uiso 1 1 calc R U . . .
C20 C 0.68325(14) 0.55800(8) 0.90659(4) 0.0322(2) Uani 1 1 d . . . . .
H20 H 0.7075 0.5497 0.9370 0.039 Uiso 1 1 calc R U . . .
C21 C 0.57928(13) 0.51269(7) 0.88773(4) 0.0322(3) Uani 1 1 d . . . . .
H21 H 0.5318 0.4744 0.9054 0.039 Uiso 1 1 calc R U . . .
C22 C 0.54460(11) 0.52320(6) 0.84321(4) 0.0276(2) Uani 1 1 d . . . . .
H22 H 0.4743 0.4916 0.8303 0.033 Uiso 1 1 calc R U . . .
C23 C 0.61287(10) 0.58002(6) 0.81743(4) 0.02146(18) Uani 1 1 d . . . . .
H23 H 0.5901 0.5873 0.7869 0.026 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 C10B 112.37(8) . . ?
N2 C1 H1A 109.1 . . ?
C10B C1 H1A 109.1 . . ?
N2 C1 H1B 109.1 . . ?
C10B C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C11 N2 C3 124.14(8) . . ?
C11 N2 C1 118.94(8) . . ?
C3 N2 C1 115.65(8) . . ?
N2 C3 C3A 109.82(8) . . ?
N2 C3 H3A 109.7 . . ?
C3A C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C3A C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O6 C3A C3 111.48(8) . . ?
O6 C3A C4 101.59(8) . . ?
C3 C3A C4 120.34(8) . . ?
O6 C3A C10C 101.66(7) . . ?
C3 C3A C10C 114.09(8) . . ?
C4 C3A C10C 105.44(8) . . ?
C5 C4 C3A 105.22(9) . . ?
C5 C4 H4 127.4 . . ?
C3A C4 H4 127.4 . . ?
C4 C5 C6 105.79(9) . . ?
C4 C5 H5 127.1 . . ?
C6 C5 H5 127.1 . . ?
O6 C6 C5 101.08(8) . . ?
O6 C6 C6A 102.35(7) . . ?
C5 C6 C6A 105.48(8) . . ?
O6 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C6A C6 H6 115.4 . . ?
C6 O6 C3A 96.21(7) . . ?
C7 C6A C10C 100.54(7) . . ?
C7 C6A C6 116.64(8) . . ?
C10C C6A C6 99.89(7) . . ?
C7 C6A H6A 112.8 . . ?
C10C C6A H6A 112.8 . . ?
C6 C6A H6A 112.8 . . ?
O7 C7 C6A 104.08(7) . . ?
O7 C7 C7A 100.90(7) . . ?
C6A C7 C7A 108.45(7) . . ?
O7 C7 H7 114.1 . . ?
C6A C7 H7 114.1 . . ?
C7A C7 H7 114.1 . . ?
C7 O7 C10B 97.16(6) . . ?
C8 C7A C10A 104.42(7) . . ?
C8 C7A C7 111.36(7) . . ?
C10A C7A C7 102.07(7) . . ?
C8 C7A H7A 112.7 . . ?
C10A C7A H7A 112.7 . . ?
C7 C7A H7A 112.7 . . ?
O8 C8 N9 124.01(9) . . ?
O8 C8 C7A 127.28(9) . . ?
N9 C8 C7A 108.66(8) . . ?
C10 N9 C8 112.79(8) . . ?
C10 N9 C18 123.03(8) . . ?
C8 N9 C18 124.02(8) . . ?
O10 C10 N9 124.53(9) . . ?
O10 C10 C10A 126.82(9) . . ?
N9 C10 C10A 108.65(8) . . ?
C10 C10A C7A 105.43(7) . . ?
C10 C10A C10B 112.95(7) . . ?
C7A C10A C10B 101.18(7) . . ?
C10 C10A H10A 112.2 . . ?
C7A C10A H10A 112.2 . . ?
C10B C10A H10A 112.2 . . ?
O7 C10B C1 111.88(7) . . ?
O7 C10B C10C 104.16(7) . . ?
C1 C10B C10C 114.12(8) . . ?
O7 C10B C10A 101.38(7) . . ?
C1 C10B C10A 118.23(7) . . ?
C10C C10B C10A 105.44(7) . . ?
C10B C10C C3A 112.13(7) . . ?
C10B C10C C6A 102.64(7) . . ?
C3A C10C C6A 102.30(7) . . ?
C10B C10C H10C 113.0 . . ?
C3A C10C H10C 113.0 . . ?
C6A C10C H10C 112.9 . . ?
O11 C11 N2 122.42(9) . . ?
O11 C11 C12 119.56(9) . . ?
N2 C11 C12 117.96(8) . . ?
C17 C12 C13 119.45(9) . . ?
C17 C12 C11 118.26(8) . . ?
C13 C12 C11 122.15(9) . . ?
C14 C13 C12 120.37(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.90(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.03(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.40(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.80(10) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 C18 C19 121.55(9) . . ?
C23 C18 N9 119.36(9) . . ?
C19 C18 N9 119.09(9) . . ?
C20 C19 C18 118.53(11) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 120.51(11) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.31(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.89(11) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.19(10) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 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 1.4668(12) . ?
C1 C10B 1.5126(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C11 1.3628(12) . ?
N2 C3 1.4665(12) . ?
C3 C3A 1.5037(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A O6 1.4438(12) . ?
C3A C4 1.5247(14) . ?
C3A C10C 1.5441(13) . ?
C4 C5 1.3333(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.5261(15) . ?
C5 H5 0.9500 . ?
C6 O6 1.4428(12) . ?
C6 C6A 1.5665(14) . ?
C6 H6 1.0000 . ?
C6A C7 1.5371(13) . ?
C6A C10C 1.5504(13) . ?
C6A H6A 1.0000 . ?
C7 O7 1.4447(11) . ?
C7 C7A 1.5522(13) . ?
C7 H7 1.0000 . ?
O7 C10B 1.4494(11) . ?
C7A C8 1.5140(13) . ?
C7A C10A 1.5444(13) . ?
C7A H7A 1.0000 . ?
C8 O8 1.2097(12) . ?
C8 N9 1.3999(12) . ?
N9 C10 1.3889(12) . ?
N9 C18 1.4291(12) . ?
C10 O10 1.2135(11) . ?
C10 C10A 1.5061(13) . ?
C10A C10B 1.5534(13) . ?
C10A H10A 1.0000 . ?
C10B C10C 1.5373(13) . ?
C10C H10C 1.0000 . ?
C11 O11 1.2334(12) . ?
C11 C12 1.5029(13) . ?
C12 C17 1.3907(14) . ?
C12 C13 1.3955(14) . ?
C13 C14 1.3912(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3827(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3854(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3934(14) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.3896(14) . ?
C18 C19 1.3911(14) . ?
C19 C20 1.3891(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3870(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3907(15) . ?
C22 H22 0.9500 . ?
C23 H23 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
C6 H6 O10 1.00 2.40 3.3784(13) 166.4 8_765
C10A H10A O7 1.00 2.50 3.3149(11) 138.4 6_657
C10C H10C O8 1.00 2.56 3.3952(12) 141.2 6_657
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
C10B C1 N2 C11 -113.54(9) . . . . ?
C10B C1 N2 C3 54.17(11) . . . . ?
C11 N2 C3 C3A 110.03(10) . . . . ?
C1 N2 C3 C3A -56.96(11) . . . . ?
N2 C3 C3A O6 -62.09(10) . . . . ?
N2 C3 C3A C4 179.20(8) . . . . ?
N2 C3 C3A C10C 52.36(11) . . . . ?
O6 C3A C4 C5 32.05(10) . . . . ?
C3 C3A C4 C5 155.63(9) . . . . ?
C10C C3A C4 C5 -73.66(10) . . . . ?
C3A C4 C5 C6 0.54(11) . . . . ?
C4 C5 C6 O6 -32.93(10) . . . . ?
C4 C5 C6 C6A 73.35(10) . . . . ?
C5 C6 O6 C3A 50.84(8) . . . . ?
C6A C6 O6 C3A -57.89(8) . . . . ?
C3 C3A O6 C6 179.80(8) . . . . ?
C4 C3A O6 C6 -50.80(8) . . . . ?
C10C C3A O6 C6 57.86(8) . . . . ?
O6 C6 C6A C7 -72.36(10) . . . . ?
C5 C6 C6A C7 -177.71(8) . . . . ?
O6 C6 C6A C10C 34.81(8) . . . . ?
C5 C6 C6A C10C -70.54(9) . . . . ?
C10C C6A C7 O7 -36.12(8) . . . . ?
C6 C6A C7 O7 70.67(9) . . . . ?
C10C C6A C7 C7A 70.68(8) . . . . ?
C6 C6A C7 C7A 177.47(8) . . . . ?
C6A C7 O7 C10B 54.70(8) . . . . ?
C7A C7 O7 C10B -57.67(7) . . . . ?
O7 C7 C7A C8 -75.84(9) . . . . ?
C6A C7 C7A C8 175.17(7) . . . . ?
O7 C7 C7A C10A 35.08(8) . . . . ?
C6A C7 C7A C10A -73.91(8) . . . . ?
C10A C7A C8 O8 -176.42(9) . . . . ?
C7 C7A C8 O8 -67.01(12) . . . . ?
C10A C7A C8 N9 1.13(9) . . . . ?
C7 C7A C8 N9 110.55(8) . . . . ?
O8 C8 N9 C10 177.94(9) . . . . ?
C7A C8 N9 C10 0.28(10) . . . . ?
O8 C8 N9 C18 -6.51(14) . . . . ?
C7A C8 N9 C18 175.84(8) . . . . ?
C8 N9 C10 O10 178.51(9) . . . . ?
C18 N9 C10 O10 2.90(14) . . . . ?
C8 N9 C10 C10A -1.64(10) . . . . ?
C18 N9 C10 C10A -177.24(8) . . . . ?
O10 C10 C10A C7A -177.90(9) . . . . ?
N9 C10 C10A C7A 2.25(9) . . . . ?
O10 C10 C10A C10B 72.51(12) . . . . ?
N9 C10 C10A C10B -107.35(9) . . . . ?
C8 C7A C10A C10 -2.00(9) . . . . ?
C7 C7A C10A C10 -118.08(8) . . . . ?
C8 C7A C10A C10B 115.83(7) . . . . ?
C7 C7A C10A C10B -0.24(8) . . . . ?
C7 O7 C10B C1 -175.24(7) . . . . ?
C7 O7 C10B C10C -51.49(8) . . . . ?
C7 O7 C10B C10A 57.83(8) . . . . ?
N2 C1 C10B O7 72.21(10) . . . . ?
N2 C1 C10B C10C -45.75(10) . . . . ?
N2 C1 C10B C10A -170.60(7) . . . . ?
C10 C10A C10B O7 77.63(9) . . . . ?
C7A C10A C10B O7 -34.60(8) . . . . ?
C10 C10A C10B C1 -45.02(11) . . . . ?
C7A C10A C10B C1 -157.25(8) . . . . ?
C10 C10A C10B C10C -174.04(7) . . . . ?
C7A C10A C10B C10C 73.74(8) . . . . ?
O7 C10B C10C C3A -79.86(9) . . . . ?
C1 C10B C10C C3A 42.43(10) . . . . ?
C10A C10B C10C C3A 173.83(7) . . . . ?
O7 C10B C10C C6A 29.21(9) . . . . ?
C1 C10B C10C C6A 151.50(8) . . . . ?
C10A C10B C10C C6A -77.09(8) . . . . ?
O6 C3A C10C C10B 73.71(9) . . . . ?
C3 C3A C10C C10B -46.42(10) . . . . ?
C4 C3A C10C C10B 179.37(8) . . . . ?
O6 C3A C10C C6A -35.58(8) . . . . ?
C3 C3A C10C C6A -155.70(8) . . . . ?
C4 C3A C10C C6A 70.08(9) . . . . ?
C7 C6A C10C C10B 3.85(9) . . . . ?
C6 C6A C10C C10B -115.85(8) . . . . ?
C7 C6A C10C C3A 120.20(7) . . . . ?
C6 C6A C10C C3A 0.51(8) . . . . ?
C3 N2 C11 O11 -160.70(9) . . . . ?
C1 N2 C11 O11 5.89(14) . . . . ?
C3 N2 C11 C12 22.33(13) . . . . ?
C1 N2 C11 C12 -171.08(8) . . . . ?
O11 C11 C12 C17 43.64(13) . . . . ?
N2 C11 C12 C17 -139.30(9) . . . . ?
O11 C11 C12 C13 -132.18(11) . . . . ?
N2 C11 C12 C13 44.88(14) . . . . ?
C17 C12 C13 C14 0.62(17) . . . . ?
C11 C12 C13 C14 176.40(11) . . . . ?
C12 C13 C14 C15 1.17(19) . . . . ?
C13 C14 C15 C16 -1.52(19) . . . . ?
C14 C15 C16 C17 0.07(18) . . . . ?
C13 C12 C17 C16 -2.06(15) . . . . ?
C11 C12 C17 C16 -178.00(9) . . . . ?
C15 C16 C17 C12 1.73(17) . . . . ?
C10 N9 C18 C23 -59.68(12) . . . . ?
C8 N9 C18 C23 125.20(10) . . . . ?
C10 N9 C18 C19 119.77(10) . . . . ?
C8 N9 C18 C19 -55.34(13) . . . . ?
C23 C18 C19 C20 -0.99(16) . . . . ?
N9 C18 C19 C20 179.57(10) . . . . ?
C18 C19 C20 C21 -0.31(17) . . . . ?
C19 C20 C21 C22 1.21(18) . . . . ?
C20 C21 C22 C23 -0.83(17) . . . . ?
C19 C18 C23 C22 1.36(15) . . . . ?
N9 C18 C23 C22 -179.20(9) . . . . ?
C21 C22 C23 C18 -0.44(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350099
