#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/48/2224821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224821
loop_
_publ_author_name
'Parthiban, P.'
'Ramkumar, V.'
'Jeong, Yeon Tae'
_publ_section_title
;
 2,4-Bis(3-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
;
_journal_coeditor_code           ZL2238
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o48
_journal_page_last               o49
_journal_paper_doi               10.1107/S1600536809050697
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H25 N O3'
_chemical_formula_moiety         'C22 H25 N O3'
_chemical_formula_sum            'C22 H25 N O3'
_chemical_formula_weight         351.43
_chemical_name_systematic
;
2,4-Bis(3-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.382(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3843(9)
_cell_length_b                   6.5666(3)
_cell_length_c                   13.0745(4)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.85
_cell_volume                     1843.78(13)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0492
_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)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2326
_reflns_number_total             3971
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2238.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224821
_cod_database_fobs_code          2224821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.32467(7) 0.5186(3) 0.49436(13) 0.0356(4) Uani d . 1 . .
H H1 0.3471 0.6483 0.5098 0.043 Uiso calc R 1 . .
C C2 0.30802(8) 0.4800(3) 0.37207(13) 0.0388(5) Uani d . 1 . .
H H2 0.3464 0.4857 0.3502 0.047 Uiso calc R 1 . .
C C3 0.27531(9) 0.2775(3) 0.33443(15) 0.0479(5) Uani d . 1 . .
H H3A 0.2724 0.2589 0.2596 0.057 Uiso calc R 1 . .
H H3B 0.3005 0.1674 0.3737 0.057 Uiso calc R 1 . .
C C4 0.21054(10) 0.2635(3) 0.34870(16) 0.0573(6) Uani d . 1 . .
H H4A 0.1892 0.1478 0.3085 0.069 Uiso calc R 1 . .
H H4B 0.2141 0.2393 0.4234 0.069 Uiso calc R 1 . .
C C5 0.17173(9) 0.4527(3) 0.31292(15) 0.0484(5) Uani d . 1 . .
H H5A 0.1356 0.4469 0.3398 0.058 Uiso calc R 1 . .
H H5B 0.1569 0.4529 0.2357 0.058 Uiso calc R 1 . .
C C6 0.20648(8) 0.6525(3) 0.34984(13) 0.0398(4) Uani d . 1 . .
H H6 0.1807 0.7660 0.3133 0.048 Uiso calc R 1 . .
C C7 0.22453(7) 0.6922(3) 0.47199(13) 0.0376(4) Uani d . 1 . .
H H7 0.2460 0.8237 0.4860 0.045 Uiso calc R 1 . .
C C8 0.26600(8) 0.6491(3) 0.31776(13) 0.0382(4) Uani d . 1 . .
C C9 0.36693(7) 0.3516(3) 0.55456(12) 0.0351(4) Uani d . 1 . .
C C10 0.34445(8) 0.1866(3) 0.59844(13) 0.0430(5) Uani d . 1 . .
H H10 0.3024 0.1796 0.5947 0.052 Uiso calc R 1 . .
C C11 0.38393(9) 0.0330(3) 0.64743(15) 0.0495(5) Uani d . 1 . .
H H11 0.3682 -0.0761 0.6771 0.059 Uiso calc R 1 . .
C C12 0.44674(9) 0.0379(3) 0.65342(14) 0.0489(5) Uani d . 1 . .
H H12 0.4732 -0.0664 0.6869 0.059 Uiso calc R 1 . .
C C13 0.46919(8) 0.2005(3) 0.60884(14) 0.0419(5) Uani d . 1 . .
C C14 0.42955(8) 0.3570(3) 0.56051(13) 0.0386(4) Uani d . 1 . .
H H14 0.4453 0.4671 0.5317 0.046 Uiso calc R 1 . .
C C15 0.16734(8) 0.7034(3) 0.51186(13) 0.0371(4) Uani d . 1 . .
C C16 0.13403(8) 0.8838(3) 0.50128(15) 0.0473(5) Uani d . 1 . .
H H16 0.1471 0.9958 0.4697 0.057 Uiso calc R 1 . .
C C17 0.08192(9) 0.8993(3) 0.53688(16) 0.0532(5) Uani d . 1 . .
H H17 0.0604 1.0220 0.5296 0.064 Uiso calc R 1 . .
C C18 0.06116(8) 0.7346(3) 0.58332(15) 0.0478(5) Uani d . 1 . .
H H18 0.0258 0.7451 0.6070 0.057 Uiso calc R 1 . .
C C19 0.09401(8) 0.5548(3) 0.59381(14) 0.0409(5) Uani d . 1 . .
C C20 0.14652(8) 0.5399(3) 0.55826(14) 0.0403(5) Uani d . 1 . .
H H20 0.1681 0.4173 0.5658 0.048 Uiso calc R 1 . .
C C21 0.57145(9) 0.0580(3) 0.65086(19) 0.0692(7) Uani d . 1 . .
H H21A 0.5747 0.0431 0.7253 0.104 Uiso calc R 1 . .
H H21B 0.6118 0.0868 0.6423 0.104 Uiso calc R 1 . .
H H21C 0.5557 -0.0659 0.6141 0.104 Uiso calc R 1 . .
C C22 0.03130(10) 0.3935(4) 0.69181(18) 0.0737(7) Uani d . 1 . .
H H22A 0.0429 0.4937 0.7474 0.111 Uiso calc R 1 . .
H H22B 0.0268 0.2633 0.7223 0.111 Uiso calc R 1 . .
H H22C -0.0075 0.4317 0.6421 0.111 Uiso calc R 1 . .
N N1 0.26760(6) 0.5346(2) 0.52819(12) 0.0370(4) Uani d . 1 . .
O O1 0.27803(6) 0.7680(2) 0.25553(10) 0.0548(4) Uani d . 1 . .
O O2 0.53008(6) 0.2212(2) 0.60764(11) 0.0612(4) Uani d . 1 . .
O O3 0.07815(6) 0.3815(2) 0.63810(11) 0.0613(4) Uani d . 1 . .
H H1N 0.2775(8) 0.558(3) 0.5980(15) 0.048(6) Uiso d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C9 . . 111.34(13) ?
N1 C1 C2 . . 110.15(13) ?
C9 C1 C2 . . 110.43(13) ?
N1 C1 H1 . . 108.3 ?
C9 C1 H1 . . 108.3 ?
C2 C1 H1 . . 108.3 ?
C8 C2 C3 . . 108.17(15) ?
C8 C2 C1 . . 107.60(13) ?
C3 C2 C1 . . 115.21(14) ?
C8 C2 H2 . . 108.6 ?
C3 C2 H2 . . 108.6 ?
C1 C2 H2 . . 108.6 ?
C4 C3 C2 . . 113.59(15) ?
C4 C3 H3A . . 108.8 ?
C2 C3 H3A . . 108.8 ?
C4 C3 H3B . . 108.8 ?
C2 C3 H3B . . 108.8 ?
H3A C3 H3B . . 107.7 ?
C5 C4 C3 . . 113.46(16) ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4B . . 108.9 ?
C3 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C4 C5 C6 . . 114.18(15) ?
C4 C5 H5A . . 108.7 ?
C6 C5 H5A . . 108.7 ?
C4 C5 H5B . . 108.7 ?
C6 C5 H5B . . 108.7 ?
H5A C5 H5B . . 107.6 ?
C8 C6 C5 . . 108.04(15) ?
C8 C6 C7 . . 107.14(13) ?
C5 C6 C7 . . 115.39(14) ?
C8 C6 H6 . . 108.7 ?
C5 C6 H6 . . 108.7 ?
C7 C6 H6 . . 108.7 ?
N1 C7 C15 . . 111.28(14) ?
N1 C7 C6 . . 109.93(14) ?
C15 C7 C6 . . 111.21(13) ?
N1 C7 H7 . . 108.1 ?
C15 C7 H7 . . 108.1 ?
C6 C7 H7 . . 108.1 ?
O1 C8 C2 . . 124.55(16) ?
O1 C8 C6 . . 123.99(16) ?
C2 C8 C6 . . 111.46(14) ?
C14 C9 C10 . . 118.53(17) ?
C14 C9 C1 . . 119.04(16) ?
C10 C9 C1 . . 122.31(15) ?
C11 C10 C9 . . 120.39(17) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 121.21(18) ?
C10 C11 H11 . . 119.4 ?
C12 C11 H11 . . 119.4 ?
C13 C12 C11 . . 118.63(18) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
O2 C13 C12 . . 124.24(17) ?
O2 C13 C14 . . 115.51(16) ?
C12 C13 C14 . . 120.25(16) ?
C9 C14 C13 . . 120.99(17) ?
C9 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C20 C15 C16 . . 118.10(16) ?
C20 C15 C7 . . 122.51(16) ?
C16 C15 C7 . . 119.40(16) ?
C17 C16 C15 . . 120.87(18) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 120.83(18) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C19 C18 C17 . . 118.55(17) ?
C19 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
O3 C19 C18 . . 124.06(16) ?
O3 C19 C20 . . 115.45(16) ?
C18 C19 C20 . . 120.48(17) ?
C15 C20 C19 . . 121.17(16) ?
C15 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
O2 C21 H21A . . 109.5 ?
O2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O3 C22 H22A . . 109.5 ?
O3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C7 N1 C1 . . 113.91(13) ?
C7 N1 H1N . . 109.3(12) ?
C1 N1 H1N . . 109.6(11) ?
C13 O2 C21 . . 117.20(16) ?
C19 O3 C22 . . 118.64(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.469(2) ?
C1 C9 . 1.516(2) ?
C1 C2 . 1.557(2) ?
C1 H1 . 0.9800 ?
C2 C8 . 1.498(2) ?
C2 C3 . 1.531(2) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.516(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.512(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.532(2) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C8 . 1.506(2) ?
C6 C7 . 1.555(2) ?
C6 H6 . 0.9800 ?
C7 N1 . 1.463(2) ?
C7 C15 . 1.514(2) ?
C7 H7 . 0.9800 ?
C8 O1 . 1.2119(19) ?
C9 C14 . 1.382(2) ?
C9 C10 . 1.386(2) ?
C10 C11 . 1.374(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.386(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.378(3) ?
C12 H12 . 0.9300 ?
C13 O2 . 1.374(2) ?
C13 C14 . 1.388(2) ?
C14 H14 . 0.9300 ?
C15 C20 . 1.378(2) ?
C15 C16 . 1.385(2) ?
C16 C17 . 1.376(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.378(2) ?
C18 H18 . 0.9300 ?
C19 O3 . 1.368(2) ?
C19 C20 . 1.384(2) ?
C20 H20 . 0.9300 ?
C21 O2 . 1.425(2) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 O3 . 1.419(2) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
N1 H1N . 0.890(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O1 4_576 0.890(18) 2.352(18) 3.1901(19) 157.0(16)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C8 . . . . 56.22(18) ?
C9 C1 C2 C8 . . . . 179.60(13) ?
N1 C1 C2 C3 . . . . -64.51(19) ?
C9 C1 C2 C3 . . . . 58.88(19) ?
C8 C2 C3 C4 . . . . -53.64(19) ?
C1 C2 C3 C4 . . . . 66.8(2) ?
C2 C3 C4 C5 . . . . 45.2(2) ?
C3 C4 C5 C6 . . . . -44.8(2) ?
C4 C5 C6 C8 . . . . 52.4(2) ?
C4 C5 C6 C7 . . . . -67.4(2) ?
C8 C6 C7 N1 . . . . -57.64(18) ?
C5 C6 C7 N1 . . . . 62.69(18) ?
C8 C6 C7 C15 . . . . 178.66(15) ?
C5 C6 C7 C15 . . . . -61.0(2) ?
C3 C2 C8 O1 . . . . -116.08(19) ?
C1 C2 C8 O1 . . . . 118.86(18) ?
C3 C2 C8 C6 . . . . 63.68(17) ?
C1 C2 C8 C6 . . . . -61.37(18) ?
C5 C6 C8 O1 . . . . 116.90(19) ?
C7 C6 C8 O1 . . . . -118.19(18) ?
C5 C6 C8 C2 . . . . -62.87(18) ?
C7 C6 C8 C2 . . . . 62.04(19) ?
N1 C1 C9 C14 . . . . -158.74(15) ?
C2 C1 C9 C14 . . . . 78.57(19) ?
N1 C1 C9 C10 . . . . 25.3(2) ?
C2 C1 C9 C10 . . . . -97.36(18) ?
C14 C9 C10 C11 . . . . 0.5(3) ?
C1 C9 C10 C11 . . . . 176.49(16) ?
C9 C10 C11 C12 . . . . -0.6(3) ?
C10 C11 C12 C13 . . . . -0.1(3) ?
C11 C12 C13 O2 . . . . -178.66(17) ?
C11 C12 C13 C14 . . . . 1.0(3) ?
C10 C9 C14 C13 . . . . 0.3(3) ?
C1 C9 C14 C13 . . . . -175.81(15) ?
O2 C13 C14 C9 . . . . 178.61(16) ?
C12 C13 C14 C9 . . . . -1.0(3) ?
N1 C7 C15 C20 . . . . -25.2(2) ?
C6 C7 C15 C20 . . . . 97.7(2) ?
N1 C7 C15 C16 . . . . 155.10(16) ?
C6 C7 C15 C16 . . . . -82.0(2) ?
C20 C15 C16 C17 . . . . 0.5(3) ?
C7 C15 C16 C17 . . . . -179.85(16) ?
C15 C16 C17 C18 . . . . -0.6(3) ?
C16 C17 C18 C19 . . . . 0.4(3) ?
C17 C18 C19 O3 . . . . -179.87(18) ?
C17 C18 C19 C20 . . . . -0.2(3) ?
C16 C15 C20 C19 . . . . -0.3(3) ?
C7 C15 C20 C19 . . . . -179.91(15) ?
O3 C19 C20 C15 . . . . 179.84(16) ?
C18 C19 C20 C15 . . . . 0.1(3) ?
C15 C7 N1 C1 . . . . -178.96(13) ?
C6 C7 N1 C1 . . . . 57.38(18) ?
C9 C1 N1 C7 . . . . -179.40(14) ?
C2 C1 N1 C7 . . . . -56.55(19) ?
C12 C13 O2 C21 . . . . 3.2(3) ?
C14 C13 O2 C21 . . . . -176.39(17) ?
C18 C19 O3 C22 . . . . -10.4(3) ?
C20 C19 O3 C22 . . . . 169.87(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 300856
