#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/43/2224330.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_2224330
loop_
_publ_author_name
'Aridoss, G.'
'Gayathri, D.'
'Ramachandran, R.'
'Lim, Kwon Taek'
'Jeong, Yeon Tae'
_publ_section_title
;Ethyl
 4-hydroxy-1-(2-morpholinopropanoyl)-2,6-diphenyl-1,2,5,6-tetrahydropyridin-3-carboxylate
;
_journal_coeditor_code           IS2497
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3232
_journal_page_last               o3233
_journal_paper_doi               10.1107/S1600536809050259
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H32 N2 O5'
_chemical_formula_moiety         'C27 H32 N2 O5'
_chemical_formula_sum            'C27 H32 N2 O5'
_chemical_formula_weight         464.55
_chemical_name_systematic
;
Ethyl 4-hydroxy-1-(2-morpholinopropanoyl)-2,6-diphenyl-
1,2,5,6-tetrahydropyridin-3-carboxylate
;
_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                 92.375(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2251(2)
_cell_length_b                   10.6219(4)
_cell_length_c                   28.7046(10)
_cell_measurement_reflns_used    5113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.39
_cell_volume                     2505.66(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22895
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.210
_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     308
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0522
_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)+(0.0554P)²+1.1339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3353
_reflns_number_total             4850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224330
_cod_database_fobs_code          2224330
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
O O1 -0.09176(19) 0.60293(18) 0.27695(5) 0.0644(5) Uani d . 1 . .
N N2 0.2969(2) 0.54061(17) 0.28207(6) 0.0498(5) Uani d . 1 . .
C C1 0.2028(2) 0.6983(2) 0.36715(7) 0.0444(5) Uani d . 1 . .
H H1A 0.2803 0.7179 0.3432 0.053 Uiso calc R 1 . .
C C2 0.2787(3) 0.5948(2) 0.39704(8) 0.0509(5) Uani d . 1 . .
H H2A 0.3412 0.5401 0.3775 0.061 Uiso calc R 1 . .
H H2B 0.3535 0.6323 0.4201 0.061 Uiso calc R 1 . .
O O2 0.4987(2) 0.32639(18) 0.27766(9) 0.0972(7) Uani d . 1 . .
O O3 0.2277(2) 0.44389(18) 0.45418(6) 0.0688(5) Uani d . 1 . .
H H3A 0.1594 0.3950 0.4637 0.118(15) Uiso calc R 1 . .
C C3 0.1586(3) 0.5184(2) 0.42121(7) 0.0502(5) Uani d . 1 . .
O O4 -0.0581(2) 0.36103(18) 0.46520(6) 0.0758(5) Uani d . 1 . .
C C4 -0.0018(3) 0.5187(2) 0.40991(7) 0.0491(5) Uani d . 1 . .
O O5 -0.2586(2) 0.43166(18) 0.41704(7) 0.0763(5) Uani d . 1 . .
C C5 -0.0748(2) 0.6014(2) 0.37157(7) 0.0445(5) Uani d . 1 . .
H H5A -0.1409 0.5455 0.3513 0.053 Uiso calc R 1 . .
N N1 0.05448(19) 0.65010(16) 0.34259(5) 0.0433(4) Uani d . 1 . .
C C6 0.0380(3) 0.6339(2) 0.29554(7) 0.0486(5) Uani d . 1 . .
C C7 0.1903(3) 0.6443(2) 0.26673(7) 0.0509(5) Uani d . 1 . .
H H7A 0.2453 0.7233 0.2753 0.061 Uiso calc R 1 . .
C C8 0.2302(3) 0.4162(2) 0.27172(10) 0.0669(7) Uani d . 1 . .
H H8A 0.2218 0.4036 0.2382 0.080 Uiso calc R 1 . .
H H8B 0.1219 0.4096 0.2837 0.080 Uiso calc R 1 . .
C C9 0.3375(3) 0.3183(3) 0.29354(13) 0.0853(9) Uani d . 1 . .
H H9A 0.3400 0.3282 0.3272 0.102 Uiso calc R 1 . .
H H9B 0.2933 0.2356 0.2861 0.102 Uiso calc R 1 . .
C C10 0.5629(3) 0.4474(3) 0.28766(12) 0.0811(9) Uani d . 1 . .
H H10A 0.6724 0.4527 0.2765 0.097 Uiso calc R 1 . .
H H10B 0.5690 0.4600 0.3212 0.097 Uiso calc R 1 . .
C C11 0.4610(3) 0.5486(2) 0.26541(9) 0.0634(7) Uani d . 1 . .
H H11A 0.5074 0.6303 0.2731 0.076 Uiso calc R 1 . .
H H11B 0.4584 0.5390 0.2318 0.076 Uiso calc R 1 . .
C C12 -0.1901(2) 0.7031(2) 0.38781(7) 0.0454(5) Uani d . 1 . .
C C13 -0.2138(3) 0.7287(3) 0.43393(8) 0.0654(7) Uani d . 1 . .
H H13A -0.1534 0.6855 0.4569 0.078 Uiso calc R 1 . .
C C14 -0.3262(3) 0.8179(3) 0.44672(11) 0.0777(8) Uani d . 1 . .
H H14A -0.3411 0.8335 0.4781 0.093 Uiso calc R 1 . .
C C15 -0.4147(3) 0.8827(3) 0.41383(12) 0.0761(8) Uani d . 1 . .
H H15A -0.4900 0.9427 0.4225 0.091 Uiso calc R 1 . .
C C16 -0.3922(3) 0.8588(3) 0.36786(12) 0.0791(8) Uani d . 1 . .
H H16A -0.4518 0.9034 0.3451 0.095 Uiso calc R 1 . .
C C17 -0.2821(3) 0.7691(3) 0.35491(9) 0.0647(7) Uani d . 1 . .
H H17A -0.2696 0.7528 0.3234 0.078 Uiso calc R 1 . .
C C18 0.1703(2) 0.8208(2) 0.39239(7) 0.0456(5) Uani d . 1 . .
C C19 0.1431(3) 0.9284(2) 0.36661(9) 0.0683(7) Uani d . 1 . .
H H19A 0.1400 0.9239 0.3342 0.082 Uiso calc R 1 . .
C C20 0.1205(4) 1.0428(3) 0.38800(12) 0.0894(10) Uani d . 1 . .
H H20A 0.1021 1.1148 0.3701 0.107 Uiso calc R 1 . .
C C21 0.1254(4) 1.0502(3) 0.43555(12) 0.0841(9) Uani d . 1 . .
H H21A 0.1099 1.1274 0.4500 0.101 Uiso calc R 1 . .
C C22 0.1524(3) 0.9460(3) 0.46159(9) 0.0727(8) Uani d . 1 . .
H H22A 0.1563 0.9515 0.4940 0.087 Uiso calc R 1 . .
C C23 0.1744(3) 0.8312(2) 0.44022(8) 0.0577(6) Uani d . 1 . .
H H23A 0.1923 0.7598 0.4584 0.069 Uiso calc R 1 . .
C C24 0.1449(3) 0.6501(3) 0.21484(8) 0.0750(8) Uani d . 1 . .
H H24A 0.2419 0.6567 0.1976 0.113 Uiso calc R 1 . .
H H24B 0.0771 0.7222 0.2086 0.113 Uiso calc R 1 . .
H H24C 0.0870 0.5750 0.2057 0.113 Uiso calc R 1 . .
C C25 -0.1051(3) 0.4311(2) 0.43333(9) 0.0593(6) Uani d . 1 . .
C C26 -0.3741(4) 0.3489(3) 0.43944(13) 0.0938(10) Uani d . 1 . .
H H26A -0.3403 0.3369 0.4719 0.113 Uiso calc R 1 . .
H H26B -0.4810 0.3875 0.4383 0.113 Uiso calc R 1 . .
C C27 -0.3819(6) 0.2296(4) 0.41630(19) 0.1500(18) Uani d . 1 . .
H H27A -0.4578 0.1761 0.4313 0.225 Uiso calc R 1 . .
H H27B -0.2762 0.1912 0.4177 0.225 Uiso calc R 1 . .
H H27C -0.4169 0.2416 0.3843 0.225 Uiso calc R 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
C11 N2 C8 . . 109.46(18) ?
C11 N2 C7 . . 114.22(18) ?
C8 N2 C7 . . 113.89(18) ?
N1 C1 C2 . . 109.42(17) ?
N1 C1 C18 . . 111.54(16) ?
C2 C1 C18 . . 115.37(17) ?
N1 C1 H1A . . 106.7 ?
C2 C1 H1A . . 106.7 ?
C18 C1 H1A . . 106.7 ?
C3 C2 C1 . . 113.42(17) ?
C3 C2 H2A . . 108.9 ?
C1 C2 H2A . . 108.9 ?
C3 C2 H2B . . 108.9 ?
C1 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C10 O2 C9 . . 109.6(2) ?
C3 O3 H3A . . 109.5 ?
O3 C3 C4 . . 123.6(2) ?
O3 C3 C2 . . 112.59(19) ?
C4 C3 C2 . . 123.7(2) ?
C3 C4 C25 . . 118.4(2) ?
C3 C4 C5 . . 122.17(19) ?
C25 C4 C5 . . 119.27(19) ?
C25 O5 C26 . . 117.9(2) ?
N1 C5 C4 . . 109.94(16) ?
N1 C5 C12 . . 113.43(17) ?
C4 C5 C12 . . 114.99(17) ?
N1 C5 H5A . . 105.9 ?
C4 C5 H5A . . 105.9 ?
C12 C5 H5A . . 105.9 ?
C6 N1 C5 . . 118.14(16) ?
C6 N1 C1 . . 124.31(17) ?
C5 N1 C1 . . 117.05(15) ?
O1 C6 N1 . . 121.15(19) ?
O1 C6 C7 . . 120.23(19) ?
N1 C6 C7 . . 118.41(18) ?
N2 C7 C24 . . 116.4(2) ?
N2 C7 C6 . . 106.06(17) ?
C24 C7 C6 . . 110.97(18) ?
N2 C7 H7A . . 107.7 ?
C24 C7 H7A . . 107.7 ?
C6 C7 H7A . . 107.7 ?
N2 C8 C9 . . 109.7(2) ?
N2 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
N2 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
O2 C9 C8 . . 111.6(2) ?
O2 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
O2 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
O2 C10 C11 . . 111.7(2) ?
O2 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
O2 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 107.9 ?
N2 C11 C10 . . 109.3(2) ?
N2 C11 H11A . . 109.8 ?
C10 C11 H11A . . 109.8 ?
N2 C11 H11B . . 109.8 ?
C10 C11 H11B . . 109.8 ?
H11A C11 H11B . . 108.3 ?
C13 C12 C17 . . 117.7(2) ?
C13 C12 C5 . . 123.4(2) ?
C17 C12 C5 . . 118.8(2) ?
C12 C13 C14 . . 120.9(2) ?
C12 C13 H13A . . 119.5 ?
C14 C13 H13A . . 119.5 ?
C15 C14 C13 . . 120.6(3) ?
C15 C14 H14A . . 119.7 ?
C13 C14 H14A . . 119.7 ?
C14 C15 C16 . . 119.3(3) ?
C14 C15 H15A . . 120.4 ?
C16 C15 H15A . . 120.4 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16A . . 119.8 ?
C17 C16 H16A . . 119.8 ?
C12 C17 C16 . . 121.1(2) ?
C12 C17 H17A . . 119.5 ?
C16 C17 H17A . . 119.5 ?
C19 C18 C23 . . 117.8(2) ?
C19 C18 C1 . . 118.91(19) ?
C23 C18 C1 . . 123.2(2) ?
C18 C19 C20 . . 121.0(2) ?
C18 C19 H19A . . 119.5 ?
C20 C19 H19A . . 119.5 ?
C21 C20 C19 . . 119.8(3) ?
C21 C20 H20A . . 120.1 ?
C19 C20 H20A . . 120.1 ?
C22 C21 C20 . . 120.2(3) ?
C22 C21 H21A . . 119.9 ?
C20 C21 H21A . . 119.9 ?
C21 C22 C23 . . 120.0(3) ?
C21 C22 H22A . . 120.0 ?
C23 C22 H22A . . 120.0 ?
C18 C23 C22 . . 121.1(2) ?
C18 C23 H23A . . 119.5 ?
C22 C23 H23A . . 119.5 ?
C7 C24 H24A . . 109.5 ?
C7 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C7 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O4 C25 O5 . . 122.0(2) ?
O4 C25 C4 . . 124.3(2) ?
O5 C25 C4 . . 113.7(2) ?
C27 C26 O5 . . 110.2(3) ?
C27 C26 H26A . . 109.6 ?
O5 C26 H26A . . 109.6 ?
C27 C26 H26B . . 109.6 ?
O5 C26 H26B . . 109.6 ?
H26A C26 H26B . . 108.1 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
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
O1 C6 . 1.219(2) ?
N2 C11 . 1.453(3) ?
N2 C8 . 1.457(3) ?
N2 C7 . 1.464(3) ?
C1 N1 . 1.475(2) ?
C1 C2 . 1.513(3) ?
C1 C18 . 1.518(3) ?
C1 H1A . 0.9800 ?
C2 C3 . 1.474(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
O2 C10 . 1.414(3) ?
O2 C9 . 1.423(3) ?
O3 C3 . 1.342(3) ?
O3 H3A . 0.8200 ?
C3 C4 . 1.345(3) ?
O4 C25 . 1.229(3) ?
C4 C25 . 1.445(3) ?
C4 C5 . 1.513(3) ?
O5 C25 . 1.328(3) ?
O5 C26 . 1.463(3) ?
C5 N1 . 1.471(2) ?
C5 C12 . 1.524(3) ?
C5 H5A . 0.9800 ?
N1 C6 . 1.363(3) ?
C6 C7 . 1.533(3) ?
C7 C24 . 1.522(3) ?
C7 H7A . 0.9800 ?
C8 C9 . 1.486(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.491(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.373(3) ?
C12 C17 . 1.377(3) ?
C13 C14 . 1.384(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.356(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.364(4) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.376(4) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
C18 C19 . 1.375(3) ?
C18 C23 . 1.376(3) ?
C19 C20 . 1.378(4) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.366(4) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.349(4) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.380(3) ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C26 C27 . 1.430(5) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
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
O3 H3A O4 . 0.82 1.83 2.542(2) 145
C10 H10A O1 1_655 0.97 2.51 3.311(3) 140
C11 H11A O2 2_655 0.97 2.54 3.222(3) 127
C26 H26B O3 1_455 0.97 2.53 3.470(4) 163
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 C3 . . . . -40.7(2) ?
C18 C1 C2 C3 . . . . 86.0(2) ?
C1 C2 C3 O3 . . . . -167.93(18) ?
C1 C2 C3 C4 . . . . 15.2(3) ?
O3 C3 C4 C25 . . . . -2.2(3) ?
C2 C3 C4 C25 . . . . 174.4(2) ?
O3 C3 C4 C5 . . . . -178.2(2) ?
C2 C3 C4 C5 . . . . -1.6(3) ?
C3 C4 C5 N1 . . . . 14.9(3) ?
C25 C4 C5 N1 . . . . -161.11(19) ?
C3 C4 C5 C12 . . . . -114.6(2) ?
C25 C4 C5 C12 . . . . 69.4(3) ?
C4 C5 N1 C6 . . . . 127.7(2) ?
C12 C5 N1 C6 . . . . -102.0(2) ?
C4 C5 N1 C1 . . . . -44.5(2) ?
C12 C5 N1 C1 . . . . 85.8(2) ?
C2 C1 N1 C6 . . . . -113.0(2) ?
C18 C1 N1 C6 . . . . 118.1(2) ?
C2 C1 N1 C5 . . . . 58.7(2) ?
C18 C1 N1 C5 . . . . -70.1(2) ?
C5 N1 C6 O1 . . . . 14.1(3) ?
C1 N1 C6 O1 . . . . -174.3(2) ?
C5 N1 C6 C7 . . . . -160.63(18) ?
C1 N1 C6 C7 . . . . 11.0(3) ?
C11 N2 C7 C24 . . . . 67.5(3) ?
C8 N2 C7 C24 . . . . -59.3(3) ?
C11 N2 C7 C6 . . . . -168.57(18) ?
C8 N2 C7 C6 . . . . 64.6(2) ?
O1 C6 C7 N2 . . . . -110.6(2) ?
N1 C6 C7 N2 . . . . 64.2(2) ?
O1 C6 C7 C24 . . . . 16.7(3) ?
N1 C6 C7 C24 . . . . -168.6(2) ?
C11 N2 C8 C9 . . . . 57.5(3) ?
C7 N2 C8 C9 . . . . -173.2(2) ?
C10 O2 C9 C8 . . . . 58.0(3) ?
N2 C8 C9 O2 . . . . -58.1(3) ?
C9 O2 C10 C11 . . . . -58.4(3) ?
C8 N2 C11 C10 . . . . -57.6(3) ?
C7 N2 C11 C10 . . . . 173.3(2) ?
O2 C10 C11 N2 . . . . 58.9(3) ?
N1 C5 C12 C13 . . . . -120.7(2) ?
C4 C5 C12 C13 . . . . 7.0(3) ?
N1 C5 C12 C17 . . . . 62.6(3) ?
C4 C5 C12 C17 . . . . -169.6(2) ?
C17 C12 C13 C14 . . . . 0.0(4) ?
C5 C12 C13 C14 . . . . -176.7(2) ?
C12 C13 C14 C15 . . . . -0.5(4) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C14 C15 C16 C17 . . . . 0.6(4) ?
C13 C12 C17 C16 . . . . 0.9(4) ?
C5 C12 C17 C16 . . . . 177.7(2) ?
C15 C16 C17 C12 . . . . -1.2(4) ?
N1 C1 C18 C19 . . . . -71.5(2) ?
C2 C1 C18 C19 . . . . 162.9(2) ?
N1 C1 C18 C23 . . . . 111.8(2) ?
C2 C1 C18 C23 . . . . -13.8(3) ?
C23 C18 C19 C20 . . . . -0.1(4) ?
C1 C18 C19 C20 . . . . -177.0(3) ?
C18 C19 C20 C21 . . . . 0.2(5) ?
C19 C20 C21 C22 . . . . 0.1(5) ?
C20 C21 C22 C23 . . . . -0.4(5) ?
C19 C18 C23 C22 . . . . -0.1(3) ?
C1 C18 C23 C22 . . . . 176.6(2) ?
C21 C22 C23 C18 . . . . 0.4(4) ?
C26 O5 C25 O4 . . . . 2.3(4) ?
C26 O5 C25 C4 . . . . -178.2(2) ?
C3 C4 C25 O4 . . . . 4.8(4) ?
C5 C4 C25 O4 . . . . -179.1(2) ?
C3 C4 C25 O5 . . . . -174.8(2) ?
C5 C4 C25 O5 . . . . 1.4(3) ?
C25 O5 C26 C27 . . . . -91.5(4) ?
