#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:21:27 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243045.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_7243045
loop_
_publ_author_name
'Zeng, Fei'
'Tang, Lin-Li'
'Liao, Juan'
'Ding, Man-Hua'
'Ou, Guang-Chuan'
_publ_section_title
;
 Formation of sandwich, macrocyclic and box supramolecular assemblies that
 were controlled by the distance of two oxygen atoms in hydrogen bonding
 donors
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4901
_journal_page_last               4904
_journal_paper_doi               10.1039/D1CE00644D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C34 H22 N2 O2'
_chemical_formula_weight         490.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.220(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6736(15)
_cell_length_b                   25.031(6)
_cell_length_c                   18.519(5)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.28
_cell_volume                     2537.7(11)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.280
_exptl_transmission_factor_max   0.98
_exptl_transmission_factor_min   0.96
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0217(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+0.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4040
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00644d2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7243044--7243046.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243045
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_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
N1 N 0.0545(3) -0.05168(7) 0.34474(9) 0.0776(4) Uani 1 1 d . U . . .
N2 N -0.1387(2) -0.02600(5) 0.09225(8) 0.0634(4) Uani 1 1 d . . . . .
C1 C 1.1390(4) 0.14242(7) 0.48489(9) 0.0681(5) Uani 1 1 d . . . . .
H1 H 1.1209 0.1243 0.5270 0.082 Uiso 1 1 calc R U . . .
C2 C 1.3350(4) 0.17841(7) 0.49192(10) 0.0739(5) Uani 1 1 d . . . . .
H2 H 1.4419 0.1843 0.5387 0.089 Uiso 1 1 calc R U . . .
C3 C 1.3693(3) 0.20436(7) 0.43162(10) 0.0667(4) Uani 1 1 d . . . . .
H3 H 1.5020 0.2272 0.4372 0.080 Uiso 1 1 calc R U . . .
C4 C 1.2050(3) 0.19722(6) 0.35941(9) 0.0530(4) Uani 1 1 d . . . . .
C5 C 1.0008(3) 0.16205(5) 0.35196(8) 0.0502(3) Uani 1 1 d . . . . .
C6 C 0.9750(3) 0.13367(6) 0.41712(9) 0.0565(4) Uani 1 1 d . . . . .
C7 C 1.2342(3) 0.22385(6) 0.29654(9) 0.0550(4) Uani 1 1 d . . . . .
H7 H 1.3687 0.2461 0.3012 0.066 Uiso 1 1 calc R U . . .
C8 C 1.0676(3) 0.21826(5) 0.22664(8) 0.0503(3) Uani 1 1 d . . . . .
C9 C 0.8641(3) 0.18299(5) 0.21963(8) 0.0474(3) Uani 1 1 d . . . . .
C10 C 0.8358(3) 0.15596(5) 0.28217(8) 0.0499(3) Uani 1 1 d . . . . .
H10 H 0.7031 0.1332 0.2773 0.060 Uiso 1 1 calc R U . . .
C11 C 1.0895(3) 0.24680(6) 0.16238(10) 0.0613(4) Uani 1 1 d . . . . .
H11 H 1.2219 0.2695 0.1661 0.074 Uiso 1 1 calc R U . . .
C12 C 0.9211(3) 0.24150(6) 0.09587(10) 0.0680(5) Uani 1 1 d . . . . .
H12 H 0.9371 0.2612 0.0548 0.082 Uiso 1 1 calc R U . . .
C13 C 0.7217(3) 0.20647(6) 0.08817(9) 0.0627(4) Uani 1 1 d . . . . .
H13 H 0.6078 0.2033 0.0420 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6933(3) 0.17720(5) 0.14741(8) 0.0514(4) Uani 1 1 d . . . . .
C15 C 0.7813(3) 0.09547(6) 0.40826(9) 0.0601(4) Uani 1 1 d . . . . .
C16 C 0.6220(3) 0.06273(7) 0.39578(9) 0.0619(4) Uani 1 1 d . . . . .
C17 C 0.4307(3) 0.02393(6) 0.37844(9) 0.0577(4) Uani 1 1 d . . . . .
C18 C 0.2126(4) 0.03423(7) 0.32580(10) 0.0722(5) Uani 1 1 d . . . . .
H18 H 0.1879 0.0666 0.3004 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0328(4) -0.00416(9) 0.31160(11) 0.0809(5) Uani 1 1 d . U . . .
H19 H -0.1135 0.0036 0.2766 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2658(4) -0.06123(8) 0.39394(11) 0.0769(5) Uani 1 1 d . . . . .
H20 H 0.2869 -0.0944 0.4174 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4559(3) -0.02565(7) 0.41265(10) 0.0687(4) Uani 1 1 d . . . . .
H21 H 0.5999 -0.0347 0.4479 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5040(3) 0.13809(6) 0.13748(8) 0.0544(4) Uani 1 1 d . . . . .
C23 C 0.3587(3) 0.10272(6) 0.12872(8) 0.0562(4) Uani 1 1 d . . . . .
C24 C 0.1891(3) 0.05919(6) 0.11631(8) 0.0490(3) Uani 1 1 d . . . . .
C25 C -0.0491(3) 0.06505(6) 0.07397(9) 0.0621(4) Uani 1 1 d . . . . .
H25 H -0.1039 0.0979 0.0525 0.075 Uiso 1 1 calc R U . . .
C26 C -0.2028(3) 0.02236(7) 0.06398(10) 0.0686(5) Uani 1 1 d . . . . .
H26 H -0.3627 0.0273 0.0356 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0902(3) -0.03133(7) 0.13299(10) 0.0651(4) Uani 1 1 d . . . . .
H27 H 0.1398 -0.0646 0.1538 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2580(3) 0.00922(6) 0.14629(9) 0.0612(4) Uani 1 1 d . . . . .
H28 H 0.4165 0.0032 0.1752 0.073 Uiso 1 1 calc R U . . .
O1 O 0.3285(2) 0.37583(5) 0.17339(6) 0.0726(3) Uani 1 1 d . . . . .
H1A H 0.2187 0.3970 0.1740 0.109 Uiso 1 1 d R U . . .
O2 O 0.4429(2) 0.38396(5) 0.43916(6) 0.0740(4) Uani 1 1 d . . . . .
H2A H 0.3364 0.4069 0.4272 0.111 Uiso 1 1 d R U . . .
C57 C 0.4545(3) 0.36415(6) 0.24470(8) 0.0536(4) Uani 1 1 d . . . . .
C58 C 0.6644(3) 0.33368(6) 0.25520(10) 0.0637(4) Uani 1 1 d . . . . .
H58 H 0.7179 0.3224 0.2143 0.076 Uiso 1 1 calc R U . . .
C59 C 0.7930(3) 0.32019(6) 0.32663(11) 0.0655(4) Uani 1 1 d . . . . .
H59 H 0.9338 0.2997 0.3336 0.079 Uiso 1 1 calc R U . . .
C60 C 0.7182(3) 0.33635(6) 0.38806(10) 0.0605(4) Uani 1 1 d . . . . .
H60 H 0.8064 0.3266 0.4360 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5091(3) 0.36739(6) 0.37746(8) 0.0527(4) Uani 1 1 d . . . . .
C62 C 0.3767(3) 0.38069(6) 0.30576(8) 0.0505(3) Uani 1 1 d . . . . .
H62 H 0.2348 0.4008 0.2987 0.061 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N1 C19 115.92(17) . . ?
C27 N2 C26 116.15(14) . . ?
C6 C1 C2 121.09(16) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 120.84(16) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.99(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C7 C4 C3 122.24(15) . . ?
C7 C4 C5 119.05(13) . . ?
C3 C4 C5 118.70(14) . . ?
C10 C5 C4 119.14(13) . . ?
C10 C5 C6 122.19(14) . . ?
C4 C5 C6 118.67(13) . . ?
C1 C6 C15 121.86(15) . . ?
C1 C6 C5 119.65(15) . . ?
C15 C6 C5 118.46(14) . . ?
C4 C7 C8 121.94(14) . . ?
C4 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C11 122.67(14) . . ?
C7 C8 C9 118.66(13) . . ?
C11 C8 C9 118.66(13) . . ?
C10 C9 C8 119.50(13) . . ?
C10 C9 C14 122.01(13) . . ?
C8 C9 C14 118.48(13) . . ?
C9 C10 C5 121.69(13) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
C12 C11 C8 121.13(14) . . ?
C12 C11 H11 119.4 . . ?
C8 C11 H11 119.4 . . ?
C11 C12 C13 120.66(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.96(15) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C22 120.54(14) . . ?
C13 C14 C9 120.06(13) . . ?
C22 C14 C9 119.27(13) . . ?
C16 C15 C6 175.17(16) . . ?
C15 C16 C17 178.21(17) . . ?
C21 C17 C18 117.11(16) . . ?
C21 C17 C16 121.70(16) . . ?
C18 C17 C16 121.18(16) . . ?
C19 C18 C17 119.05(17) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N1 C19 C18 124.23(19) . . ?
N1 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N1 C20 C21 124.53(18) . . ?
N1 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C17 119.14(17) . . ?
C20 C21 H21 120.4 . . ?
C17 C21 H21 120.4 . . ?
C23 C22 C14 175.11(17) . . ?
C22 C23 C24 177.75(17) . . ?
C25 C24 C28 117.09(13) . . ?
C25 C24 C23 121.78(14) . . ?
C28 C24 C23 121.13(14) . . ?
C26 C25 C24 119.38(15) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N2 C26 C25 124.17(15) . . ?
N2 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N2 C27 C28 123.95(15) . . ?
N2 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
C27 C28 C24 119.26(15) . . ?
C27 C28 H28 120.4 . . ?
C24 C28 H28 120.4 . . ?
C57 O1 H1A 109.5 . . ?
C61 O2 H2A 109.5 . . ?
O1 C57 C62 122.12(14) . . ?
O1 C57 C58 117.98(14) . . ?
C62 C57 C58 119.88(14) . . ?
C59 C58 C57 119.35(15) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121.51(15) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C61 119.05(15) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
O2 C61 C62 122.29(13) . . ?
O2 C61 C60 117.81(14) . . ?
C62 C61 C60 119.90(14) . . ?
C57 C62 C61 120.29(14) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
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
N1 C20 1.323(2) . ?
N1 C19 1.329(3) . ?
N2 C27 1.327(2) . ?
N2 C26 1.331(2) . ?
C1 C6 1.370(2) . ?
C1 C2 1.410(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(2) . ?
C3 H3 0.9300 . ?
C4 C7 1.389(2) . ?
C4 C5 1.433(2) . ?
C5 C10 1.391(2) . ?
C5 C6 1.441(2) . ?
C6 C15 1.433(2) . ?
C7 C8 1.395(2) . ?
C7 H7 0.9300 . ?
C8 C11 1.421(2) . ?
C8 C9 1.4323(19) . ?
C9 C10 1.387(2) . ?
C9 C14 1.438(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(2) . ?
C13 H13 0.9300 . ?
C14 C22 1.429(2) . ?
C15 C16 1.197(2) . ?
C16 C17 1.429(2) . ?
C17 C21 1.383(2) . ?
C17 C18 1.384(2) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.371(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.191(2) . ?
C23 C24 1.432(2) . ?
C24 C25 1.381(2) . ?
C24 C28 1.383(2) . ?
C25 C26 1.361(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.369(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O1 C57 1.3583(19) . ?
O1 H1A 0.8198 . ?
O2 C61 1.3577(18) . ?
O2 H2A 0.8200 . ?
C57 C62 1.381(2) . ?
C57 C58 1.384(2) . ?
C58 C59 1.375(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.375(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.389(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.384(2) . ?
C62 H62 0.9300 . ?
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
O1 H1A N1 0.82 1.97 2.783(2) 169.4 2
O2 H2A N2 0.82 2.00 2.8055(18) 167.1 2
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
C6 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C7 179.25(16) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C7 C4 C5 C10 -0.7(2) . . . . ?
C3 C4 C5 C10 178.24(13) . . . . ?
C7 C4 C5 C6 178.62(13) . . . . ?
C3 C4 C5 C6 -2.4(2) . . . . ?
C2 C1 C6 C15 177.13(15) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C10 C5 C6 C1 -178.09(14) . . . . ?
C4 C5 C6 C1 2.6(2) . . . . ?
C10 C5 C6 C15 4.0(2) . . . . ?
C4 C5 C6 C15 -175.28(13) . . . . ?
C3 C4 C7 C8 -177.49(14) . . . . ?
C5 C4 C7 C8 1.4(2) . . . . ?
C4 C7 C8 C11 177.48(14) . . . . ?
C4 C7 C8 C9 -1.5(2) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C11 C8 C9 C10 -178.16(13) . . . . ?
C7 C8 C9 C14 -179.80(13) . . . . ?
C11 C8 C9 C14 1.2(2) . . . . ?
C8 C9 C10 C5 -0.2(2) . . . . ?
C14 C9 C10 C5 -179.53(13) . . . . ?
C4 C5 C10 C9 0.1(2) . . . . ?
C6 C5 C10 C9 -179.20(13) . . . . ?
C7 C8 C11 C12 -178.22(15) . . . . ?
C9 C8 C11 C12 0.7(2) . . . . ?
C8 C11 C12 C13 -1.5(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C22 -174.04(15) . . . . ?
C12 C13 C14 C9 1.9(2) . . . . ?
C10 C9 C14 C13 176.87(14) . . . . ?
C8 C9 C14 C13 -2.5(2) . . . . ?
C10 C9 C14 C22 -7.2(2) . . . . ?
C8 C9 C14 C22 173.44(13) . . . . ?
C21 C17 C18 C19 1.5(2) . . . . ?
C16 C17 C18 C19 -179.29(15) . . . . ?
C20 N1 C19 C18 -0.3(3) . . . . ?
C17 C18 C19 N1 -0.9(3) . . . . ?
C19 N1 C20 C21 0.9(3) . . . . ?
N1 C20 C21 C17 -0.3(3) . . . . ?
C18 C17 C21 C20 -1.0(2) . . . . ?
C16 C17 C21 C20 179.81(15) . . . . ?
C28 C24 C25 C26 0.2(2) . . . . ?
C23 C24 C25 C26 -179.95(15) . . . . ?
C27 N2 C26 C25 0.6(3) . . . . ?
C24 C25 C26 N2 -0.5(3) . . . . ?
C26 N2 C27 C28 -0.5(3) . . . . ?
N2 C27 C28 C24 0.2(3) . . . . ?
C25 C24 C28 C27 -0.1(2) . . . . ?
C23 C24 C28 C27 -179.92(15) . . . . ?
O1 C57 C58 C59 -178.57(14) . . . . ?
C62 C57 C58 C59 0.1(2) . . . . ?
C57 C58 C59 C60 -0.1(3) . . . . ?
C58 C59 C60 C61 -0.6(3) . . . . ?
C59 C60 C61 O2 -178.31(15) . . . . ?
C59 C60 C61 C62 1.3(2) . . . . ?
O1 C57 C62 C61 179.25(14) . . . . ?
C58 C57 C62 C61 0.7(2) . . . . ?
O2 C61 C62 C57 178.24(14) . . . . ?
C60 C61 C62 C57 -1.3(2) . . . . ?
