#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/78/4027842.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_4027842
loop_
_publ_author_name
'Shinn Dee Yeoh'
'Colin E. Skene'
'Jonathan M. White'
_publ_section_title
;
 Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural
 Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling
 Constants of α- and β-Nopinol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              311
_journal_page_last               319
_journal_paper_doi               10.1021/jo3020243
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C16 H18 N2 O6'
_chemical_formula_weight         334.32
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7057(8)
_cell_length_b                   11.5435(9)
_cell_length_c                   29.504(2)
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.21
_cell_volume                     3305.6(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3283
_reflns_number_total             5806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3020243_si_004.cif
_cod_data_source_block           jmwsdy17
_cod_original_cell_volume        3305.6(5)
_cod_database_code               4027842
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C2 C 0.5673(3) 0.6588(3) 0.88861(11) 0.0383(9) Uani 1 1 d .
H1 H 0.5240 0.5824 0.8960 0.046 Uiso 1 1 calc R
C1 C 0.4696(3) 0.7273(3) 0.86020(11) 0.0440(10) Uani 1 1 d .
H2 H 0.3788 0.7437 0.8748 0.053 Uiso 1 1 calc R
C6 C 0.5368(4) 0.8333(3) 0.83569(11) 0.0439(10) Uani 1 1 d .
C5 C 0.5855(4) 0.7413(3) 0.80057(11) 0.0499(11) Uani 1 1 d .
H4 H 0.5864 0.7685 0.7684 0.060 Uiso 1 1 calc R
C4 C 0.7170(4) 0.6818(3) 0.81611(11) 0.0500(11) Uani 1 1 d .
H5A H 0.7946 0.7371 0.8140 0.060 Uiso 1 1 calc R
H5B H 0.7370 0.6159 0.7957 0.060 Uiso 1 1 calc R
C3 C 0.7056(3) 0.6370(3) 0.86539(10) 0.0404(9) Uani 1 1 d .
H6A H 0.7235 0.5526 0.8654 0.048 Uiso 1 1 calc R
H6B H 0.7789 0.6741 0.8837 0.048 Uiso 1 1 calc R
C7 C 0.4603(4) 0.6662(3) 0.81358(11) 0.0568(12) Uani 1 1 d .
H7A H 0.4792 0.5820 0.8144 0.068 Uiso 1 1 calc R
H7B H 0.3754 0.6837 0.7963 0.068 Uiso 1 1 calc R
C9 C 0.4283(4) 0.9142(3) 0.81634(12) 0.0825(16) Uani 1 1 d .
H9C H 0.3579 0.8688 0.8005 0.124 Uiso 1 1 calc R
H9B H 0.4717 0.9681 0.7950 0.124 Uiso 1 1 calc R
H9A H 0.3853 0.9580 0.8410 0.124 Uiso 1 1 calc R
C8 C 0.6439(3) 0.9065(3) 0.85989(11) 0.0482(10) Uani 1 1 d .
H8B H 0.7152 0.8560 0.8727 0.072 Uiso 1 1 calc R
H8C H 0.5997 0.9503 0.8843 0.072 Uiso 1 1 calc R
H8A H 0.6861 0.9603 0.8383 0.072 Uiso 1 1 calc R
C10 C 0.5361(3) 0.6815(3) 0.96901(11) 0.0297(8) Uani 1 1 d .
C11 C 0.5750(3) 0.7555(3) 1.00853(10) 0.0249(8) Uani 1 1 d .
C16 C 0.5497(3) 0.7162(3) 1.05202(11) 0.0288(8) Uani 1 1 d .
H12 H 0.5081 0.6427 1.0569 0.035 Uiso 1 1 calc R
C15 C 0.5859(3) 0.7855(3) 1.08791(10) 0.0276(8) Uani 1 1 d .
C14 C 0.6435(3) 0.8937(3) 1.08303(10) 0.0280(8) Uani 1 1 d .
H14 H 0.6662 0.9404 1.1085 0.034 Uiso 1 1 calc R
C13 C 0.6666(3) 0.9309(3) 1.03915(11) 0.0269(8) Uani 1 1 d .
C12 C 0.6357(3) 0.8638(3) 1.00203(10) 0.0284(8) Uani 1 1 d .
H16 H 0.6555 0.8908 0.9723 0.034 Uiso 1 1 calc R
N1 N 0.7254(3) 1.0471(3) 1.03178(11) 0.0363(8) Uani 1 1 d .
N2 N 0.5642(3) 0.7427(3) 1.13470(10) 0.0389(8) Uani 1 1 d .
O1 O 0.5938(2) 0.72131(18) 0.93107(7) 0.0345(6) Uani 1 1 d .
O2 O 0.4643(2) 0.59723(19) 0.97211(7) 0.0334(6) Uani 1 1 d .
O3 O 0.7436(2) 1.07892(19) 0.99271(8) 0.0405(7) Uani 1 1 d .
O4 O 0.7498(2) 1.1064(2) 1.06544(8) 0.0481(7) Uani 1 1 d .
O5 O 0.6045(3) 0.8041(2) 1.16622(7) 0.0540(7) Uani 1 1 d .
O6 O 0.5090(3) 0.6487(2) 1.13932(7) 0.0523(7) Uani 1 1 d .
C2' C 0.9881(3) 0.1379(3) 0.86775(10) 0.0329(9) Uani 1 1 d .
H1' H 0.9658 0.0550 0.8743 0.039 Uiso 1 1 calc R
C1' C 0.8886(3) 0.1813(3) 0.83198(10) 0.0325(9) Uani 1 1 d .
H2' H 0.7890 0.1778 0.8406 0.039 Uiso 1 1 calc R
C6' C 0.9351(3) 0.2955(3) 0.80905(10) 0.0342(9) Uani 1 1 d .
C5' C 1.0295(4) 0.2180(4) 0.78016(11) 0.0513(11) Uani 1 1 d .
H4' H 1.0405 0.2428 0.7479 0.062 Uiso 1 1 calc R
C3' C 1.1382(3) 0.1453(3) 0.85370(10) 0.0443(10) Uani 1 1 d .
H6'1 H 1.1799 0.0674 0.8565 0.053 Uiso 1 1 calc R
H6'2 H 1.1869 0.1973 0.8751 0.053 Uiso 1 1 calc R
C7' C 0.9265(4) 0.1174(3) 0.78793(10) 0.0528(11) Uani 1 1 d .
H7'1 H 0.8511 0.1133 0.7654 0.063 Uiso 1 1 calc R
H7'2 H 0.9702 0.0409 0.7926 0.063 Uiso 1 1 calc R
C9' C 0.8173(3) 0.3466(3) 0.78059(10) 0.0472(10) Uani 1 1 d .
H9F H 0.7762 0.2855 0.7619 0.071 Uiso 1 1 calc R
H9E H 0.8536 0.4079 0.7609 0.071 Uiso 1 1 calc R
H9D H 0.7470 0.3791 0.8008 0.071 Uiso 1 1 calc R
C8' C 0.9967(3) 0.3922(3) 0.83760(10) 0.0481(11) Uani 1 1 d .
H8F H 1.0722 0.3612 0.8560 0.072 Uiso 1 1 calc R
H8D H 0.9255 0.4244 0.8575 0.072 Uiso 1 1 calc R
H8E H 1.0320 0.4532 0.8177 0.072 Uiso 1 1 calc R
C10' C 1.0193(3) 0.1634(3) 0.94678(10) 0.0252(8) Uani 1 1 d .
C11' C 0.9887(3) 0.2384(3) 0.98700(10) 0.0241(8) Uani 1 1 d .
C16' C 1.0323(3) 0.1998(3) 1.02893(10) 0.0263(8) Uani 1 1 d .
H12' H 1.0809 0.1287 1.0318 0.032 Uiso 1 1 calc R
C15' C 1.0037(3) 0.2666(3) 1.06639(10) 0.0267(8) Uani 1 1 d .
C14' C 0.9380(3) 0.3718(3) 1.06392(10) 0.0276(8) Uani 1 1 d .
H14' H 0.9208 0.4168 1.0903 0.033 Uiso 1 1 calc R
C13' C 0.8983(3) 0.4094(3) 1.02154(11) 0.0236(8) Uani 1 1 d .
C12' C 0.9209(3) 0.3438(3) 0.98285(10) 0.0240(8) Uani 1 1 d .
H16' H 0.8905 0.3704 0.9541 0.029 Uiso 1 1 calc R
C4' C 1.1625(4) 0.1901(4) 0.80468(11) 0.0610(13) Uani 1 1 d .
H5'1 H 1.2205 0.2606 0.8059 0.073 Uiso 1 1 calc R
H5'2 H 1.2135 0.1305 0.7873 0.073 Uiso 1 1 calc R
N2' N 1.0447(3) 0.2240(3) 1.11157(10) 0.0405(8) Uani 1 1 d .
N1' N 0.8359(3) 0.5242(2) 1.01703(10) 0.0314(7) Uani 1 1 d .
O1' O 0.9624(2) 0.20609(18) 0.90910(6) 0.0289(6) Uani 1 1 d .
O2' O 1.0861(2) 0.07618(19) 0.94918(6) 0.0343(6) Uani 1 1 d .
O6' O 1.1172(3) 0.1374(2) 1.11322(7) 0.0632(8) Uani 1 1 d .
O5' O 1.0039(2) 0.2762(2) 1.14506(7) 0.0544(8) Uani 1 1 d .
O4' O 0.8360(2) 0.58698(19) 1.05065(7) 0.0385(6) Uani 1 1 d .
O3' O 0.7905(2) 0.55282(19) 0.97992(8) 0.0376(6) Uani 1 1 d .
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
O1 C2 C1 109.3(3)
O1 C2 C3 108.0(3)
C1 C2 C3 113.2(3)
C2 C1 C7 107.2(3)
C2 C1 C6 114.2(3)
C7 C1 C6 88.3(3)
C8 C6 C9 108.0(3)
C8 C6 C5 119.0(3)
C9 C6 C5 112.3(3)
C8 C6 C1 120.2(3)
C9 C6 C1 111.5(3)
C5 C6 C1 84.3(3)
C4 C5 C7 109.4(3)
C4 C5 C6 111.2(3)
C7 C5 C6 88.8(3)
C5 C4 C3 112.0(3)
C2 C3 C4 115.4(3)
C5 C7 C1 85.4(3)
O2 C10 O1 126.0(3)
O2 C10 C11 123.4(3)
O1 C10 C11 110.6(3)
C16 C11 C12 119.8(3)
C16 C11 C10 119.4(3)
C12 C11 C10 120.8(3)
C15 C16 C11 118.6(3)
C16 C15 C14 123.5(3)
C16 C15 N2 119.2(3)
C14 C15 N2 117.2(3)
C15 C14 C13 116.5(3)
C12 C13 C14 122.4(3)
C12 C13 N1 118.7(3)
C14 C13 N1 118.9(3)
C13 C12 C11 119.2(3)
O3 N1 O4 124.5(3)
O3 N1 C13 117.9(3)
O4 N1 C13 117.5(3)
O6 N2 O5 124.6(3)
O6 N2 C15 117.6(3)
O5 N2 C15 117.8(3)
C10 O1 C2 118.2(3)
O1' C2' C1' 107.0(2)
O1' C2' C3' 111.0(3)
C1' C2' C3' 113.8(3)
C2' C1' C7' 106.1(3)
C2' C1' C6' 113.6(3)
C7' C1' C6' 88.2(2)
C8' C6' C9' 108.3(3)
C8' C6' C5' 120.0(3)
C9' C6' C5' 111.3(3)
C8' C6' C1' 119.8(3)
C9' C6' C1' 110.4(3)
C5' C6' C1' 85.4(3)
C4' C5' C6' 111.5(3)
C4' C5' C7' 108.6(3)
C6' C5' C7' 88.3(3)
C2' C3' C4' 114.8(3)
C1' C7' C5' 85.4(3)
O2' C10' O1' 125.6(3)
O2' C10' C11' 123.0(3)
O1' C10' C11' 111.3(3)
C16' C11' C12' 120.5(3)
C16' C11' C10' 117.5(3)
C12' C11' C10' 122.0(3)
C15' C16' C11' 118.4(3)
C14' C15' C16' 123.2(3)
C14' C15' N2' 117.9(3)
C16' C15' N2' 118.9(3)
C15' C14' C13' 117.2(3)
C14' C13' C12' 122.0(3)
C14' C13' N1' 118.9(3)
C12' C13' N1' 119.0(3)
C13' C12' C11' 118.7(3)
C5' C4' C3' 112.7(3)
O5' N2' O6' 123.8(3)
O5' N2' C15' 118.6(3)
O6' N2' C15' 117.6(3)
O3' N1' O4' 124.2(3)
O3' N1' C13' 118.3(3)
O4' N1' C13' 117.4(3)
C10' O1' C2' 115.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C2 O1 1.469(3)
C2 C1 1.492(4)
C2 C3 1.528(4)
C1 C7 1.548(4)
C1 C6 1.564(5)
C6 C8 1.518(4)
C6 C9 1.519(4)
C6 C5 1.557(4)
C5 C4 1.520(4)
C5 C7 1.541(5)
C4 C3 1.547(4)
C10 O2 1.200(3)
C10 O1 1.333(3)
C10 C11 1.494(4)
C11 C16 1.383(4)
C11 C12 1.395(4)
C16 C15 1.373(4)
C15 C14 1.377(4)
C15 N2 1.481(4)
C14 C13 1.382(4)
C13 C12 1.375(4)
C13 N1 1.474(4)
N1 O3 1.223(3)
N1 O4 1.229(3)
N2 O6 1.218(3)
N2 O5 1.233(3)
C2' O1' 1.473(3)
C2' C1' 1.515(4)
C2' C3' 1.518(4)
C1' C7' 1.539(4)
C1' C6' 1.549(4)
C6' C8' 1.520(4)
C6' C9' 1.536(4)
C6' C5' 1.538(4)
C5' C4' 1.515(4)
C5' C7' 1.549(5)
C3' C4' 1.554(4)
C10' O2' 1.199(3)
C10' O1' 1.336(3)
C10' C11' 1.499(4)
C11' C16' 1.381(4)
C11' C12' 1.388(4)
C16' C15' 1.376(4)
C15' C14' 1.373(4)
C15' N2' 1.476(4)
C14' C13' 1.379(4)
C13' C12' 1.388(4)
C13' N1' 1.463(4)
N2' O5' 1.223(3)
N2' O6' 1.223(3)
N1' O3' 1.226(3)
N1' O4' 1.229(3)
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
O1 C2 C1 C7 172.6(3)
C3 C2 C1 C7 52.2(4)
O1 C2 C1 C6 76.7(3)
C3 C2 C1 C6 -43.7(4)
C2 C1 C6 C8 -39.2(4)
C7 C1 C6 C8 -147.3(3)
C2 C1 C6 C9 -167.1(3)
C7 C1 C6 C9 84.9(3)
C2 C1 C6 C5 81.2(3)
C7 C1 C6 C5 -26.9(2)
C8 C6 C5 C4 38.2(4)
C9 C6 C5 C4 165.7(3)
C1 C6 C5 C4 -83.4(3)
C8 C6 C5 C7 148.6(3)
C9 C6 C5 C7 -83.9(3)
C1 C6 C5 C7 27.0(3)
C7 C5 C4 C3 -46.4(4)
C6 C5 C4 C3 50.1(4)
O1 C2 C3 C4 -125.0(3)
C1 C2 C3 C4 -3.9(4)
C5 C4 C3 C2 0.8(4)
C4 C5 C7 C1 84.8(3)
C6 C5 C7 C1 -27.3(3)
C2 C1 C7 C5 -87.7(3)
C6 C1 C7 C5 27.1(3)
O2 C10 C11 C16 12.2(4)
O1 C10 C11 C16 -166.8(3)
O2 C10 C11 C12 -167.5(3)
O1 C10 C11 C12 13.6(4)
C12 C11 C16 C15 -0.3(4)
C10 C11 C16 C15 -179.9(3)
C11 C16 C15 C14 1.6(5)
C11 C16 C15 N2 -177.8(3)
C16 C15 C14 C13 -1.1(5)
N2 C15 C14 C13 178.3(3)
C15 C14 C13 C12 -0.7(5)
C15 C14 C13 N1 178.7(3)
C14 C13 C12 C11 2.0(5)
N1 C13 C12 C11 -177.5(3)
C16 C11 C12 C13 -1.4(4)
C10 C11 C12 C13 178.2(3)
C12 C13 N1 O3 0.3(4)
C14 C13 N1 O3 -179.2(3)
C12 C13 N1 O4 178.7(3)
C14 C13 N1 O4 -0.8(4)
C16 C15 N2 O6 -3.1(4)
C14 C15 N2 O6 177.6(3)
C16 C15 N2 O5 176.1(3)
C14 C15 N2 O5 -3.2(4)
O2 C10 O1 C2 0.8(5)
C11 C10 O1 C2 179.8(2)
C1 C2 O1 C10 106.2(3)
C3 C2 O1 C10 -130.4(3)
O1' C2' C1' C7' 174.7(3)
C3' C2' C1' C7' 51.7(4)
O1' C2' C1' C6' 79.4(3)
C3' C2' C1' C6' -43.6(4)
C2' C1' C6' C8' -41.8(4)
C7' C1' C6' C8' -148.7(3)
C2' C1' C6' C9' -168.6(3)
C7' C1' C6' C9' 84.5(3)
C2' C1' C6' C5' 80.3(3)
C7' C1' C6' C5' -26.5(2)
C8' C6' C5' C4' 38.9(5)
C9' C6' C5' C4' 166.8(3)
C1' C6' C5' C4' -83.0(3)
C8' C6' C5' C7' 148.3(3)
C9' C6' C5' C7' -83.8(3)
C1' C6' C5' C7' 26.3(2)
O1' C2' C3' C4' -123.6(3)
C1' C2' C3' C4' -2.8(4)
C2' C1' C7' C5' -87.7(3)
C6' C1' C7' C5' 26.3(2)
C4' C5' C7' C1' 85.6(3)
C6' C5' C7' C1' -26.5(2)
O2' C10' C11' C16' -4.5(4)
O1' C10' C11' C16' 175.1(3)
O2' C10' C11' C12' 174.6(3)
O1' C10' C11' C12' -5.8(4)
C12' C11' C16' C15' 1.7(4)
C10' C11' C16' C15' -179.1(3)
C11' C16' C15' C14' -2.3(4)
C11' C16' C15' N2' 177.5(3)
C16' C15' C14' C13' 1.0(4)
N2' C15' C14' C13' -178.9(3)
C15' C14' C13' C12' 1.1(4)
C15' C14' C13' N1' -176.2(3)
C14' C13' C12' C11' -1.6(4)
N1' C13' C12' C11' 175.6(3)
C16' C11' C12' C13' 0.2(4)
C10' C11' C12' C13' -178.9(3)
C6' C5' C4' C3' 49.8(5)
C7' C5' C4' C3' -45.9(4)
C2' C3' C4' C5' 0.0(5)
C14' C15' N2' O5' 9.0(4)
C16' C15' N2' O5' -170.9(3)
C14' C15' N2' O6' -171.5(3)
C16' C15' N2' O6' 8.6(4)
C14' C13' N1' O3' -174.0(3)
C12' C13' N1' O3' 8.6(4)
C14' C13' N1' O4' 8.0(4)
C12' C13' N1' O4' -169.4(3)
O2' C10' O1' C2' -0.8(4)
C11' C10' O1' C2' 179.6(2)
C1' C2' O1' C10' 166.1(2)
C3' C2' O1' C10' -69.2(3)
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139092510
