#------------------------------------------------------------------------------
#$Date: 2020-06-24 04:13:03 +0300 (Wed, 24 Jun 2020) $
#$Revision: 253388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558401.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_1558401
loop_
_publ_author_name
'Fernandez, Zulema'
'Fernández, Berta'
'Quiñoá, Emilio'
'Riguera, Ricardo'
'Freire, Felix'
_publ_section_title
;
 Chiral Information Harvesting in Helical Poly(acetylene) Derivatives
 Using Oligo(p-phenyleneethynylene)s as Spacers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02685A
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C33 H23 N O2'
_chemical_formula_sum            'C33 H23 N O2'
_chemical_formula_weight         465.52
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-06-12T09:05:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3349(2)
_cell_length_b                   8.0996(4)
_cell_length_c                   58.179(2)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.14
_cell_measurement_theta_min      3.04
_cell_measurement_wavelength     1.54178
_cell_volume                     2513.95(18)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            22404
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.776
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 792 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2954
_reflns_number_total             5141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02685a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2513.94(18)
_cod_database_code               1558401
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.988
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_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 0.3541(14) 0.9728(9) 0.67577(13) 0.0504(17) Uani 1 1 d . . . . .
C2 C 0.3738(14) 0.9115(9) 0.65715(12) 0.0453(16) Uani 1 1 d . . . . .
C3 C 0.3938(12) 0.8429(8) 0.63430(10) 0.0382(14) Uani 1 1 d . . . . .
C4 C 0.2131(13) 0.7357(8) 0.62601(11) 0.0396(15) Uani 1 1 d . . . . .
H4 H 0.079117 0.702427 0.635719 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2253(11) 0.6767(8) 0.60384(11) 0.0385(14) Uani 1 1 d . . . . .
H5 H 0.10103 0.60194 0.598498 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4192(12) 0.7258(7) 0.58906(10) 0.0342(13) Uani 1 1 d . . . . .
C7 C 0.6019(11) 0.8346(8) 0.59752(11) 0.0369(13) Uani 1 1 d . . . . .
H7 H 0.734632 0.869304 0.587767 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5909(12) 0.8914(8) 0.61976(11) 0.0406(14) Uani 1 1 d . . . . .
H8 H 0.717156 0.963825 0.625337 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4265(11) 0.6676(8) 0.56590(10) 0.0353(13) Uani 1 1 d . . . . .
C10 C 0.4265(12) 0.6157(8) 0.54637(10) 0.0356(13) Uani 1 1 d . . . . .
C11 C 0.4201(11) 0.5568(8) 0.52324(10) 0.0338(13) Uani 1 1 d . . . . .
C12 C 0.2274(11) 0.4524(8) 0.51565(10) 0.0357(13) Uani 1 1 d . . . . .
H12 H 0.100496 0.41886 0.526114 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2196(11) 0.3982(8) 0.49335(10) 0.0345(13) Uani 1 1 d . . . . .
H13 H 0.086587 0.328592 0.488457 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4063(11) 0.4446(7) 0.47773(10) 0.0324(12) Uani 1 1 d . . . . .
C15 C 0.5988(12) 0.5486(8) 0.48523(10) 0.0358(13) Uani 1 1 d . . . . .
H15 H 0.725091 0.582534 0.474737 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6071(11) 0.6023(7) 0.50769(10) 0.0346(13) Uani 1 1 d . . . . .
H16 H 0.741083 0.670912 0.512626 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4016(11) 0.3829(8) 0.45462(10) 0.0345(13) Uani 1 1 d . . . . .
C18 C 0.4021(11) 0.3292(8) 0.43544(10) 0.0347(13) Uani 1 1 d . . . . .
C19 C 0.4089(11) 0.2716(7) 0.41213(9) 0.0321(13) Uani 1 1 d . . . . .
C20 C 0.2183(10) 0.1721(8) 0.40317(10) 0.0339(12) Uani 1 1 d . . . . .
H20 H 0.083452 0.138333 0.412751 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2250(11) 0.1224(8) 0.38039(10) 0.0340(13) Uani 1 1 d . . . . .
H21 H 0.094183 0.055466 0.374408 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4226(11) 0.1700(8) 0.36623(10) 0.0352(13) Uani 1 1 d . . . . .
C23 C 0.6128(12) 0.2674(7) 0.37487(10) 0.0356(13) Uani 1 1 d . . . . .
H23 H 0.748224 0.299472 0.365249 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6060(11) 0.3187(8) 0.39766(10) 0.0353(13) Uani 1 1 d . . . . .
H24 H 0.736644 0.386462 0.403493 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6229(11) 0.0887(8) 0.32970(10) 0.0369(14) Uani 1 1 d . . . . .
C26 C 0.5654(12) 0.0418(8) 0.30454(11) 0.0398(14) Uani 1 1 d . . . . .
H26 H 0.683595 -0.047261 0.299623 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5990(12) 0.1885(9) 0.28901(10) 0.0401(14) Uani 1 1 d . . . . .
C28 C 0.4241(13) 0.3125(9) 0.28839(11) 0.0442(15) Uani 1 1 d . . . . .
H28 H 0.283355 0.307779 0.298369 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4496(14) 0.4445(10) 0.27343(13) 0.0523(18) Uani 1 1 d . . . . .
H29 H 0.326293 0.529137 0.273077 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6566(13) 0.4527(10) 0.25892(12) 0.0504(18) Uani 1 1 d . . . . .
H30 H 0.674729 0.542549 0.24856 0.06 Uiso 1 1 calc R U . . .
C31 C 0.8346(14) 0.3303(10) 0.25965(12) 0.0542(18) Uani 1 1 d . . . . .
H31 H 0.976826 0.33629 0.249858 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8080(12) 0.1980(9) 0.27455(11) 0.0441(15) Uani 1 1 d . . . . .
H32 H 0.931867 0.11381 0.27496 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2752(14) -0.1776(9) 0.30954(13) 0.0541(18) Uani 1 1 d . . . . .
H33A H 0.394515 -0.252053 0.302018 0.081 Uiso 1 1 calc R U . . .
H33B H 0.103753 -0.211743 0.305796 0.081 Uiso 1 1 calc R U . . .
H33C H 0.299549 -0.182014 0.32622 0.081 Uiso 1 1 calc R U . . .
N1 N 0.4198(10) 0.1198(6) 0.34280(8) 0.0344(11) Uani 1 1 d . . . . .
O1 O 0.8416(8) 0.0996(6) 0.33604(7) 0.0419(11) Uani 1 1 d . . . . .
O2 O 0.3149(8) -0.0157(6) 0.30177(7) 0.0417(10) Uani 1 1 d . . . . .
H1 H 0.316(14) 1.025(10) 0.6896(14) 0.06(2) Uiso 1 1 d . . . . .
H1N H 0.257(17) 0.118(11) 0.3349(15) 0.07(2) Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
C2 C1 H1 172(5) . . ?
C1 C2 C3 177.9(7) . . ?
C4 C3 C8 119.1(6) . . ?
C4 C3 C2 120.7(6) . . ?
C8 C3 C2 120.1(6) . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 C9 120.3(6) . . ?
C7 C6 C9 121.3(6) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 120.3(6) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C6 178.1(7) . . ?
C9 C10 C11 178.4(7) . . ?
C16 C11 C12 118.6(5) . . ?
C16 C11 C10 120.4(6) . . ?
C12 C11 C10 121.0(6) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 C17 121.0(5) . . ?
C13 C14 C17 120.2(5) . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.5(6) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C14 178.6(7) . . ?
C17 C18 C19 177.3(7) . . ?
C20 C19 C24 118.6(5) . . ?
C20 C19 C18 121.4(5) . . ?
C24 C19 C18 119.9(6) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 N1 121.4(5) . . ?
C21 C22 N1 118.7(5) . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
O1 C25 N1 125.5(5) . . ?
O1 C25 C26 119.5(5) . . ?
N1 C25 C26 115.0(5) . . ?
O2 C26 C27 107.6(5) . . ?
O2 C26 C25 112.0(5) . . ?
C27 C26 C25 110.6(5) . . ?
O2 C26 H26 108.9 . . ?
C27 C26 H26 108.9 . . ?
C25 C26 H26 108.9 . . ?
C28 C27 C32 119.1(6) . . ?
C28 C27 C26 120.9(6) . . ?
C32 C27 C26 120.0(6) . . ?
C27 C28 C29 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.0(7) . . ?
C31 C32 H32 120 . . ?
C27 C32 H32 120 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 N1 C22 125.9(5) . . ?
C25 N1 H1N 116(5) . . ?
C22 N1 H1N 117(5) . . ?
C33 O2 C26 114.3(5) . . ?
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 C2 1.196(10) . ?
C1 H1 0.93(8) . ?
C2 C3 1.445(9) . ?
C3 C4 1.384(10) . ?
C3 C8 1.406(10) . ?
C4 C5 1.377(9) . ?
C4 H4 0.95 . ?
C5 C6 1.403(9) . ?
C5 H5 0.95 . ?
C6 C7 1.403(9) . ?
C6 C9 1.428(9) . ?
C7 C8 1.375(9) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.212(9) . ?
C10 C11 1.428(9) . ?
C11 C16 1.396(9) . ?
C11 C12 1.403(9) . ?
C12 C13 1.370(9) . ?
C12 H12 0.95 . ?
C13 C14 1.400(9) . ?
C13 H13 0.95 . ?
C14 C15 1.398(9) . ?
C14 C17 1.435(8) . ?
C15 C16 1.378(9) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.197(8) . ?
C18 C19 1.435(8) . ?
C19 C20 1.399(9) . ?
C19 C24 1.400(9) . ?
C20 C21 1.385(9) . ?
C20 H20 0.95 . ?
C21 C22 1.393(9) . ?
C21 H21 0.95 . ?
C22 C23 1.380(9) . ?
C22 N1 1.422(8) . ?
C23 C24 1.390(8) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 O1 1.227(8) . ?
C25 N1 1.348(8) . ?
C25 C26 1.543(8) . ?
C26 O2 1.424(8) . ?
C26 C27 1.503(10) . ?
C26 H26 1 . ?
C27 C28 1.371(10) . ?
C27 C32 1.399(9) . ?
C28 C29 1.386(10) . ?
C28 H28 0.95 . ?
C29 C30 1.391(11) . ?
C29 H29 0.95 . ?
C30 C31 1.374(11) . ?
C30 H30 0.95 . ?
C31 C32 1.385(11) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 O2 1.403(9) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
N1 H1N 0.98(9) . ?
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
_geom_hbond_publ_flag
C23 H23 O1 0.95 2.4 2.905(7) 113 . yes
C21 H21 O1 0.95 2.63 3.298(7) 127.6 1_455 yes
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 C3 C4 C5 0.1(10) . . . . ?
C2 C3 C4 C5 176.7(6) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C4 C5 C6 C9 -178.3(6) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C9 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C3 -0.9(9) . . . . ?
C4 C3 C8 C7 0.8(10) . . . . ?
C2 C3 C8 C7 -175.9(6) . . . . ?
C16 C11 C12 C13 -1.1(9) . . . . ?
C10 C11 C12 C13 179.0(6) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C12 C13 C14 C17 177.9(6) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C17 C14 C15 C16 -177.6(6) . . . . ?
C14 C15 C16 C11 -1.4(9) . . . . ?
C12 C11 C16 C15 1.4(9) . . . . ?
C10 C11 C16 C15 -178.6(6) . . . . ?
C24 C19 C20 C21 -0.4(9) . . . . ?
C18 C19 C20 C21 177.9(6) . . . . ?
C19 C20 C21 C22 0.5(9) . . . . ?
C20 C21 C22 C23 -0.1(9) . . . . ?
C20 C21 C22 N1 -178.5(6) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
N1 C22 C23 C24 178.0(6) . . . . ?
C22 C23 C24 C19 0.5(9) . . . . ?
C20 C19 C24 C23 -0.1(9) . . . . ?
C18 C19 C24 C23 -178.4(6) . . . . ?
O1 C25 C26 O2 161.5(6) . . . . ?
N1 C25 C26 O2 -20.6(8) . . . . ?
O1 C25 C26 C27 -78.5(8) . . . . ?
N1 C25 C26 C27 99.4(7) . . . . ?
O2 C26 C27 C28 47.1(8) . . . . ?
C25 C26 C27 C28 -75.5(7) . . . . ?
O2 C26 C27 C32 -131.5(6) . . . . ?
C25 C26 C27 C32 105.9(7) . . . . ?
C32 C27 C28 C29 1.2(10) . . . . ?
C26 C27 C28 C29 -177.4(6) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C31 -0.4(11) . . . . ?
C29 C30 C31 C32 0.6(11) . . . . ?
C30 C31 C32 C27 0.0(10) . . . . ?
C28 C27 C32 C31 -0.9(9) . . . . ?
C26 C27 C32 C31 177.7(6) . . . . ?
O1 C25 N1 C22 -0.2(10) . . . . ?
C26 C25 N1 C22 -178.0(6) . . . . ?
C23 C22 N1 C25 32.6(9) . . . . ?
C21 C22 N1 C25 -149.1(6) . . . . ?
C27 C26 O2 C33 161.9(5) . . . . ?
C25 C26 O2 C33 -76.4(7) . . . . ?
