#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/36/4023633.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_4023633
loop_
_publ_author_name
'Igor Busygin'
'Ville Nieminen'
'Antti Taskinen'
'Jari Sinkkonen'
'Esa Toukoniitty'
'Reijo Sillanpää'
'Dmitry Yu. Murzin'
'Reko Leino'
_publ_section_title
;
 A Combined NMR, DFT, and X-ray Investigation
 of Some Cinchona Alkaloid O-Ethers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6559
_journal_page_last               6569
_journal_paper_doi               10.1021/jo8008462
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C25 H26 N2 O'
_chemical_formula_sum            'C25 H26 N2 O'
_chemical_formula_weight         370.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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            4
_cell_length_a                   6.5562(7)
_cell_length_b                   16.5242(19)
_cell_length_c                   18.603(2)
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.691
_cell_measurement_theta_min      0.883
_cell_volume                     2015.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3105
_diffrn_reflns_theta_full        63.42
_diffrn_reflns_theta_max         63.42
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(8)
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+2.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                2141
_reflns_number_total             3105
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo8008462-file005.cif
_cod_data_source_block           phocd
_cod_database_code               4023633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4074(5) 0.0208(2) 0.13057(18) 0.0464(9) Uani 1 1 d . . .
N1 N 0.0151(6) 0.0380(3) 0.2168(2) 0.0528(12) Uani 1 1 d . . .
C2 C -0.1423(8) 0.0830(3) 0.2562(3) 0.0561(15) Uani 1 1 d . . .
H2A H -0.2055 0.0469 0.2924 0.067 Uiso 1 1 calc R . .
H2B H -0.2503 0.1002 0.2223 0.067 Uiso 1 1 calc R . .
C3 C -0.0543(7) 0.1590(4) 0.2948(3) 0.0549(15) Uani 1 1 d . . .
H3 H -0.0745 0.1514 0.3476 0.066 Uiso 1 1 calc R . .
C4 C 0.1761(8) 0.1593(4) 0.2804(3) 0.0565(14) Uani 1 1 d . . .
H4 H 0.2403 0.2070 0.3045 0.068 Uiso 1 1 calc R . .
C5 C 0.2643(9) 0.0815(4) 0.3110(3) 0.0704(18) Uani 1 1 d . . .
H5A H 0.2306 0.0769 0.3627 0.084 Uiso 1 1 calc R . .
H5B H 0.4145 0.0813 0.3058 0.084 Uiso 1 1 calc R . .
C6 C 0.1704(9) 0.0105(4) 0.2690(3) 0.0640(16) Uani 1 1 d . . .
H6A H 0.2799 -0.0187 0.2431 0.077 Uiso 1 1 calc R . .
H6B H 0.1068 -0.0277 0.3033 0.077 Uiso 1 1 calc R . .
C7 C 0.2203(8) 0.1620(3) 0.1996(3) 0.0534(14) Uani 1 1 d . . .
H7A H 0.3682 0.1548 0.1909 0.064 Uiso 1 1 calc R . .
H7B H 0.1787 0.2151 0.1797 0.064 Uiso 1 1 calc R . .
C8 C 0.0997(8) 0.0937(3) 0.1630(3) 0.0494(13) Uani 1 1 d . . .
H8 H -0.0200 0.1202 0.1394 0.059 Uiso 1 1 calc R . .
C9 C 0.2128(7) 0.0482(3) 0.1031(3) 0.0454(12) Uani 1 1 d . . .
H9 H 0.1302 -0.0002 0.0891 0.054 Uiso 1 1 calc R . .
C10 C -0.1610(9) 0.2345(3) 0.2738(3) 0.0603(15) Uani 1 1 d . . .
H10 H -0.1439 0.2528 0.2258 0.072 Uiso 1 1 calc R . .
C11 C -0.2780(9) 0.2783(4) 0.3166(3) 0.0766(19) Uani 1 1 d . . .
H11A H -0.2991 0.2621 0.3650 0.092 Uiso 1 1 calc R . .
H11B H -0.3411 0.3261 0.2989 0.092 Uiso 1 1 calc R . .
C12 C 0.4970(8) -0.0435(3) 0.0954(3) 0.0476(13) Uani 1 1 d . . .
C13 C 0.4240(9) -0.0786(3) 0.0334(3) 0.0561(14) Uani 1 1 d . . .
H13 H 0.3024 -0.0588 0.0120 0.067 Uiso 1 1 calc R . .
C14 C 0.5253(11) -0.1417(3) 0.0026(3) 0.0723(19) Uani 1 1 d . . .
H14 H 0.4727 -0.1658 -0.0398 0.087 Uiso 1 1 calc R . .
C15 C 0.7010(13) -0.1706(4) 0.0320(4) 0.087(2) Uani 1 1 d . . .
H15 H 0.7713 -0.2144 0.0101 0.105 Uiso 1 1 calc R . .
C16 C 0.7757(10) -0.1357(4) 0.0939(4) 0.078(2) Uani 1 1 d . . .
H16 H 0.8980 -0.1558 0.1147 0.094 Uiso 1 1 calc R . .
C17 C 0.6757(8) -0.0718(3) 0.1261(3) 0.0546(14) Uani 1 1 d . . .
H17 H 0.7283 -0.0477 0.1686 0.065 Uiso 1 1 calc R . .
N1' N 0.3085(7) 0.2001(2) -0.0854(2) 0.0511(11) Uani 1 1 d . . .
C2' C 0.4389(8) 0.1969(3) -0.0307(3) 0.0501(13) Uani 1 1 d . . .
H2' H 0.5571 0.2300 -0.0331 0.060 Uiso 1 1 calc R . .
C3' C 0.4137(7) 0.1478(3) 0.0304(3) 0.0474(13) Uani 1 1 d . . .
H3' H 0.5145 0.1478 0.0671 0.057 Uiso 1 1 calc R . .
C4' C 0.2443(7) 0.1003(3) 0.0370(3) 0.0438(12) Uani 1 1 d . . .
C4A' C 0.1001(7) 0.1013(3) -0.0202(3) 0.0420(12) Uani 1 1 d . . .
C5' C -0.0806(8) 0.0535(3) -0.0214(3) 0.0478(13) Uani 1 1 d . . .
H5' H -0.1104 0.0189 0.0180 0.057 Uiso 1 1 calc R . .
C6' C -0.2111(8) 0.0569(3) -0.0783(3) 0.0496(13) Uani 1 1 d . . .
H6' H -0.3300 0.0240 -0.0783 0.059 Uiso 1 1 calc R . .
C7' C -0.1721(8) 0.1083(3) -0.1370(3) 0.0551(14) Uani 1 1 d . . .
H7' H -0.2649 0.1109 -0.1761 0.066 Uiso 1 1 calc R . .
C8' C -0.0010(8) 0.1540(3) -0.1371(3) 0.0518(13) Uani 1 1 d . . .
H8' H 0.0249 0.1884 -0.1769 0.062 Uiso 1 1 calc R . .
C8A' C 0.1398(7) 0.1522(3) -0.0801(3) 0.0450(12) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C12 O1 C9 116.7(4) . . ?
C8 N1 C2 106.8(4) . . ?
C8 N1 C6 112.3(4) . . ?
C2 N1 C6 108.1(4) . . ?
N1 C2 C3 112.2(4) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C10 C3 C4 114.6(5) . . ?
C10 C3 C2 112.5(4) . . ?
C4 C3 C2 106.7(4) . . ?
C10 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
C5 C4 C7 108.7(4) . . ?
C5 C4 C3 107.8(5) . . ?
C7 C4 C3 111.0(4) . . ?
C5 C4 H4 109.8 . . ?
C7 C4 H4 109.8 . . ?
C3 C4 H4 109.8 . . ?
C4 C5 C6 107.6(4) . . ?
C4 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C6 C5 112.0(4) . . ?
N1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C4 C7 C8 108.4(4) . . ?
C4 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C4 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 C9 111.8(4) . . ?
N1 C8 C7 110.6(4) . . ?
C9 C8 C7 115.7(4) . . ?
N1 C8 H8 106.0 . . ?
C9 C8 H8 106.0 . . ?
C7 C8 H8 106.0 . . ?
O1 C9 C4' 110.2(4) . . ?
O1 C9 C8 108.8(4) . . ?
C4' C9 C8 112.1(4) . . ?
O1 C9 H9 108.6 . . ?
C4' C9 H9 108.6 . . ?
C8 C9 H9 108.6 . . ?
C11 C10 C3 125.2(6) . . ?
C11 C10 H10 117.4 . . ?
C3 C10 H10 117.4 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
C13 C12 O1 125.1(5) . . ?
C13 C12 C17 119.8(5) . . ?
O1 C12 C17 115.1(5) . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
C2' N1' C8A' 116.3(4) . . ?
N1' C2' C3' 124.5(5) . . ?
N1' C2' H2' 117.7 . . ?
C3' C2' H2' 117.7 . . ?
C4' C3' C2' 119.9(5) . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C3' C4' C4A' 117.8(5) . . ?
C3' C4' C9 120.7(4) . . ?
C4A' C4' C9 121.5(4) . . ?
C8A' C4A' C5' 118.0(4) . . ?
C8A' C4A' C4' 118.1(4) . . ?
C5' C4A' C4' 123.9(5) . . ?
C6' C5' C4A' 120.8(5) . . ?
C6' C5' H5' 119.6 . . ?
C4A' C5' H5' 119.6 . . ?
C5' C6' C7' 120.9(5) . . ?
C5' C6' H6' 119.6 . . ?
C7' C6' H6' 119.6 . . ?
C8' C7' C6' 119.3(5) . . ?
C8' C7' H7' 120.4 . . ?
C6' C7' H7' 120.4 . . ?
C7' C8' C8A' 122.1(5) . . ?
C7' C8' H8' 118.9 . . ?
C8A' C8' H8' 118.9 . . ?
N1' C8A' C8' 117.8(5) . . ?
N1' C8A' C4A' 123.3(5) . . ?
C8' C8A' C4A' 118.9(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
O1 C12 1.379(6) . ?
O1 C9 1.448(5) . ?
N1 C8 1.469(6) . ?
N1 C2 1.469(6) . ?
N1 C6 1.479(7) . ?
C2 C3 1.557(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C10 1.482(7) . ?
C3 C4 1.534(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.520(7) . ?
C4 C7 1.530(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.538(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.538(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.535(6) . ?
C8 H8 1.0000 . ?
C9 C4' 1.515(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.321(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C12 C13 1.377(7) . ?
C12 C17 1.385(7) . ?
C13 C14 1.361(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N1' C2' 1.330(6) . ?
N1' C8A' 1.364(6) . ?
C2' C3' 1.405(7) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.365(6) . ?
C3' H3' 0.9500 . ?
C4' C4A' 1.424(6) . ?
C4A' C8A' 1.419(6) . ?
C4A' C5' 1.424(6) . ?
C5' C6' 1.362(7) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.407(7) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.352(7) . ?
C7' H7' 0.9500 . ?
C8' C8A' 1.405(7) . ?
C8' H8' 0.9500 . ?
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
C8 N1 C2 C3 -60.2(5) . . . . ?
C6 N1 C2 C3 60.9(6) . . . . ?
N1 C2 C3 C10 124.3(5) . . . . ?
N1 C2 C3 C4 -2.2(6) . . . . ?
C10 C3 C4 C5 174.8(5) . . . . ?
C2 C3 C4 C5 -60.0(5) . . . . ?
C10 C3 C4 C7 -66.2(6) . . . . ?
C2 C3 C4 C7 59.0(6) . . . . ?
C7 C4 C5 C6 -56.6(6) . . . . ?
C3 C4 C5 C6 63.8(6) . . . . ?
C8 N1 C6 C5 60.2(6) . . . . ?
C2 N1 C6 C5 -57.3(6) . . . . ?
C4 C5 C6 N1 -4.3(6) . . . . ?
C5 C4 C7 C8 66.3(5) . . . . ?
C3 C4 C7 C8 -52.1(6) . . . . ?
C2 N1 C8 C9 -161.5(4) . . . . ?
C6 N1 C8 C9 80.2(5) . . . . ?
C2 N1 C8 C7 68.1(5) . . . . ?
C6 N1 C8 C7 -50.2(5) . . . . ?
C4 C7 C8 N1 -11.4(5) . . . . ?
C4 C7 C8 C9 -139.8(4) . . . . ?
C12 O1 C9 C4' -79.0(5) . . . . ?
C12 O1 C9 C8 157.7(4) . . . . ?
N1 C8 C9 O1 -75.3(5) . . . . ?
C7 C8 C9 O1 52.5(5) . . . . ?
N1 C8 C9 C4' 162.6(4) . . . . ?
C7 C8 C9 C4' -69.6(6) . . . . ?
C4 C3 C10 C11 -125.9(6) . . . . ?
C2 C3 C10 C11 112.1(6) . . . . ?
C9 O1 C12 C13 5.5(7) . . . . ?
C9 O1 C12 C17 -175.6(4) . . . . ?
O1 C12 C13 C14 179.5(5) . . . . ?
C17 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
C13 C12 C17 C16 -0.6(7) . . . . ?
O1 C12 C17 C16 -179.5(4) . . . . ?
C8A' N1' C2' C3' 0.3(7) . . . . ?
N1' C2' C3' C4' -1.2(8) . . . . ?
C2' C3' C4' C4A' 1.3(7) . . . . ?
C2' C3' C4' C9 -178.9(4) . . . . ?
O1 C9 C4' C3' -32.5(6) . . . . ?
C8 C9 C4' C3' 88.9(5) . . . . ?
O1 C9 C4' C4A' 147.2(4) . . . . ?
C8 C9 C4' C4A' -91.4(5) . . . . ?
C3' C4' C4A' C8A' -0.7(7) . . . . ?
C9 C4' C4A' C8A' 179.6(4) . . . . ?
C3' C4' C4A' C5' 178.5(4) . . . . ?
C9 C4' C4A' C5' -1.3(7) . . . . ?
C8A' C4A' C5' C6' -0.2(7) . . . . ?
C4' C4A' C5' C6' -179.3(5) . . . . ?
C4A' C5' C6' C7' -0.8(8) . . . . ?
C5' C6' C7' C8' 1.0(8) . . . . ?
C6' C7' C8' C8A' -0.3(8) . . . . ?
C2' N1' C8A' C8' -179.9(4) . . . . ?
C2' N1' C8A' C4A' 0.4(7) . . . . ?
C7' C8' C8A' N1' 179.6(5) . . . . ?
C7' C8' C8A' C4A' -0.6(7) . . . . ?
C5' C4A' C8A' N1' -179.4(4) . . . . ?
C4' C4A' C8A' N1' -0.2(7) . . . . ?
C5' C4A' C8A' C8' 0.8(7) . . . . ?
C4' C4A' C8A' C8' -179.9(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658730
