#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:59:13 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134652.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_4134652
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C60 H68 N12 O20'
_chemical_formula_weight         1277.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.80(3)
_cell_angle_beta                 98.72(3)
_cell_angle_gamma                107.10(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6588(17)
_cell_length_b                   12.578(3)
_cell_length_c                   14.189(3)
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.497
_cell_measurement_theta_min      2.166
_cell_volume                     1457.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4669
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1006
_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)+(0.0200P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2674
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_002.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134652
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.0352(5) 0.9628(3) 0.2471(3) 0.0420(11) Uani 1 1 d . . . . .
O1W O 0.0474(5) 0.6713(4) 0.3919(3) 0.0520(12) Uani 1 1 d . . . . .
O2 O 0.2010(5) 0.8784(3) 0.3341(3) 0.0461(11) Uani 1 1 d . . . . .
O2W O -0.0003(7) 0.8105(5) 1.0956(4) 0.0844(18) Uani 1 1 d . . . . .
O3 O 0.1708(5) 0.9700(3) 0.6749(3) 0.0375(10) Uani 1 1 d . . . . .
H3A H 0.135048 0.992677 0.718937 0.056 Uiso 1 1 calc R U . . .
O3W O -0.2265(6) 0.7708(4) 0.9270(3) 0.0646(14) Uani 1 1 d . . . . .
O4 O -0.6006(6) 0.5656(4) 0.7354(4) 0.0705(16) Uani 1 1 d . . . . .
O5 O -0.3697(6) 0.5136(4) 0.7599(4) 0.0672(15) Uani 1 1 d . . . . .
O6 O -0.2589(6) 0.4518(4) 0.6296(4) 0.0657(15) Uani 1 1 d . . . . .
H6A H -0.196617 0.431405 0.600526 0.099 Uiso 1 1 calc R U . . .
N1 N 0.0540(6) 0.7061(4) 0.7692(3) 0.0366(12) Uani 1 1 d . . . . .
N2 N -0.1220(6) 0.7352(4) 0.6563(3) 0.0329(12) Uani 1 1 d . . . . .
N3 N -0.2732(6) 0.7564(4) 0.5123(3) 0.0341(12) Uani 1 1 d . . . . .
N4 N -0.4084(6) 0.7751(4) 0.3617(3) 0.0331(12) Uani 1 1 d . . . . .
N5 N -0.4850(6) 0.7832(4) 0.2105(3) 0.0348(12) Uani 1 1 d . . . . .
C1 C 0.1565(7) 0.7176(5) 0.8660(4) 0.0408(16) Uani 1 1 d . . . . .
H1A H 0.218404 0.664420 0.869786 0.049 Uiso 1 1 calc R U . . .
H1B H 0.087002 0.703054 0.914825 0.049 Uiso 1 1 calc R U . . .
C2 C -0.0763(7) 0.7407(5) 0.7518(4) 0.0362(15) Uani 1 1 d . . . . .
H2 H -0.127638 0.764729 0.797292 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0989(8) 0.6804(5) 0.6836(4) 0.0404(16) Uani 1 1 d . . . . .
H3 H 0.187927 0.655615 0.676513 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0122(8) 0.6983(5) 0.6127(5) 0.0408(16) Uani 1 1 d . . . . .
H4 H -0.014624 0.688020 0.547376 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2562(7) 0.7686(5) 0.6076(4) 0.0381(15) Uani 1 1 d . . . . .
C6 C -0.3526(7) 0.8107(4) 0.6582(4) 0.0334(14) Uani 1 1 d . . . . .
H6 H -0.334650 0.817111 0.724588 0.040 Uiso 1 1 calc R U . . .
C7 C -0.4785(7) 0.8431(5) 0.6037(4) 0.0378(15) Uani 1 1 d . . . . .
H7 H -0.546296 0.872436 0.633994 0.045 Uiso 1 1 calc R U . . .
C8 C -0.5019(7) 0.8316(5) 0.5052(4) 0.0355(15) Uani 1 1 d . . . . .
H8 H -0.585295 0.852150 0.467930 0.043 Uiso 1 1 calc R U . . .
C9 C -0.3958(7) 0.7882(5) 0.4639(4) 0.0344(14) Uani 1 1 d . . . . .
C10 C -0.5168(7) 0.8045(5) 0.2966(4) 0.0362(15) Uani 1 1 d . . . . .
H10 H -0.598469 0.834104 0.309435 0.043 Uiso 1 1 calc R U . . .
C11 C -0.3043(7) 0.7353(5) 0.3145(4) 0.0340(14) Uani 1 1 d . . . . .
H11 H -0.218271 0.710145 0.342406 0.041 Uiso 1 1 calc R U . . .
C12 C -0.3540(7) 0.7409(5) 0.2199(4) 0.0372(15) Uani 1 1 d . . . . .
H12 H -0.308043 0.719952 0.170252 0.045 Uiso 1 1 calc R U . . .
C13 C -0.5594(8) 0.8219(5) 0.1210(4) 0.0402(16) Uani 1 1 d . . . . .
H13A H -0.673542 0.814876 0.122694 0.048 Uiso 1 1 calc R U . . .
H13B H -0.553709 0.777177 0.066116 0.048 Uiso 1 1 calc R U . . .
C14 C -0.4638(8) 0.9438(5) 0.1134(4) 0.0344(15) Uani 1 1 d . . . . .
C15 C -0.3137(7) 0.9702(5) 0.0822(4) 0.0369(15) Uani 1 1 d . . . . .
H15 H -0.277101 0.913674 0.059520 0.044 Uiso 1 1 calc R U . . .
C16 C -0.2180(8) 1.0800(5) 0.0845(4) 0.0383(15) Uani 1 1 d . . . . .
H16 H -0.117518 1.097210 0.063259 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2720(7) 1.1647(5) 0.1186(4) 0.0355(15) Uani 1 1 d . . . . .
C18 C -0.4252(8) 1.1391(5) 0.1466(4) 0.0404(16) Uani 1 1 d . . . . .
H18 H -0.463010 1.195964 0.167076 0.048 Uiso 1 1 calc R U . . .
C19 C -0.5219(8) 1.0290(5) 0.1442(4) 0.0410(16) Uani 1 1 d . . . . .
H19 H -0.624410 1.012014 0.162892 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0999(7) 0.9339(5) 0.3266(4) 0.0357(15) Uani 1 1 d . . . . .
C21 C 0.0448(7) 0.9673(5) 0.4152(4) 0.0313(14) Uani 1 1 d . . . . .
C22 C 0.1267(7) 0.9542(4) 0.5046(4) 0.0303(14) Uani 1 1 d . . . . .
H22 H 0.212396 0.923201 0.507830 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0849(7) 0.9857(4) 0.5892(4) 0.0308(14) Uani 1 1 d . . . . .
C24 C -0.4908(10) 0.5320(5) 0.7048(6) 0.061(2) Uani 1 1 d . . . . .
C25 C -0.6196(8) 0.5365(5) 0.5333(6) 0.055(2) Uani 1 1 d . . . . .
H25 H -0.701423 0.559687 0.554766 0.067 Uiso 1 1 calc R U . . .
C26 C -0.4981(9) 0.5156(5) 0.5986(5) 0.0484(18) Uani 1 1 d . . . . .
C27 C -0.3791(8) 0.4769(5) 0.5645(6) 0.0520(19) 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 0.0033 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
C23 O3 H3A 109.5 . . ?
C27 O6 H6A 109.5 . . ?
C2 N1 C3 109.9(5) . . ?
C2 N1 C1 123.3(5) . . ?
C3 N1 C1 125.5(5) . . ?
C2 N2 C4 109.0(5) . . ?
C2 N2 C5 125.4(5) . . ?
C4 N2 C5 125.5(5) . . ?
C5 N3 C9 115.2(5) . . ?
C10 N4 C11 109.2(5) . . ?
C10 N4 C9 125.6(5) . . ?
C11 N4 C9 125.2(5) . . ?
C10 N5 C12 109.7(5) . . ?
C10 N5 C13 123.3(5) . . ?
C12 N5 C13 125.8(5) . . ?
N1 C1 C17 108.2(5) . 2_576 ?
N1 C1 H1A 110.1 . . ?
C17 C1 H1A 110.1 2_576 . ?
N1 C1 H1B 110.1 . . ?
C17 C1 H1B 110.1 2_576 . ?
H1A C1 H1B 108.4 . . ?
N1 C2 N2 107.7(5) . . ?
N1 C2 H2 126.2 . . ?
N2 C2 H2 126.2 . . ?
C4 C3 N1 106.6(5) . . ?
C4 C3 H3 126.7 . . ?
N1 C3 H3 126.7 . . ?
C3 C4 N2 106.7(5) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N3 C5 C6 125.8(6) . . ?
N3 C5 N2 113.3(5) . . ?
C6 C5 N2 120.8(6) . . ?
C5 C6 C7 116.4(6) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 117.3(6) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
N3 C9 C8 125.1(6) . . ?
N3 C9 N4 113.4(5) . . ?
C8 C9 N4 121.5(5) . . ?
N5 C10 N4 107.3(5) . . ?
N5 C10 H10 126.3 . . ?
N4 C10 H10 126.3 . . ?
C12 C11 N4 106.1(5) . . ?
C12 C11 H11 126.9 . . ?
N4 C11 H11 126.9 . . ?
C11 C12 N5 107.6(5) . . ?
C11 C12 H12 126.2 . . ?
N5 C12 H12 126.2 . . ?
N5 C13 C14 107.9(5) . . ?
N5 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N5 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C19 119.9(6) . . ?
C15 C14 C13 119.8(5) . . ?
C19 C14 C13 120.2(6) . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 C1 120.5(6) . 2_576 ?
C16 C17 C1 119.4(6) . 2_576 ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 119.4(6) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
O2 C20 O1 124.6(5) . . ?
O2 C20 C21 119.3(5) . . ?
O1 C20 C21 116.0(5) . . ?
C22 C21 C23 118.5(5) . 2_576 ?
C22 C21 C20 119.3(5) . . ?
C23 C21 C20 122.1(5) 2_576 . ?
C23 C22 C21 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O3 C23 C22 119.2(5) . . ?
O3 C23 C21 121.7(5) . 2_576 ?
C22 C23 C21 119.1(5) . 2_576 ?
O4 C24 O5 123.6(8) . . ?
O4 C24 C26 119.1(8) . . ?
O5 C24 C26 117.4(7) . . ?
C26 C25 C27 120.7(7) . 2_466 ?
C26 C25 H25 119.6 . . ?
C27 C25 H25 119.6 2_466 . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 C24 122.0(7) . . ?
C27 C26 C24 119.3(7) . . ?
O6 C27 C25 120.1(7) . 2_466 ?
O6 C27 C26 119.3(7) . . ?
C25 C27 C26 120.6(7) 2_466 . ?
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 C20 1.289(7) . ?
O2 C20 1.264(7) . ?
O3 C23 1.375(6) . ?
O3 H3A 0.8200 . ?
O4 C24 1.276(8) . ?
O5 C24 1.290(9) . ?
O6 C27 1.395(8) . ?
O6 H6A 0.8200 . ?
N1 C2 1.316(7) . ?
N1 C3 1.392(7) . ?
N1 C1 1.498(7) . ?
N2 C2 1.348(7) . ?
N2 C4 1.390(7) . ?
N2 C5 1.434(7) . ?
N3 C5 1.340(7) . ?
N3 C9 1.340(7) . ?
N4 C10 1.350(7) . ?
N4 C11 1.396(7) . ?
N4 C9 1.441(7) . ?
N5 C10 1.333(7) . ?
N5 C12 1.377(7) . ?
N5 C13 1.490(7) . ?
C1 C17 1.514(8) 2_576 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2 0.9300 . ?
C3 C4 1.352(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.387(8) . ?
C6 C7 1.403(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.357(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.527(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.386(8) . ?
C14 C19 1.401(8) . ?
C15 C16 1.383(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(8) . ?
C18 C19 1.388(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.506(8) . ?
C21 C22 1.394(7) . ?
C21 C23 1.408(7) 2_576 ?
C22 C23 1.390(7) . ?
C22 H22 0.9300 . ?
C24 C26 1.506(10) . ?
C25 C26 1.382(9) . ?
C25 C27 1.392(10) 2_466 ?
C25 H25 0.9300 . ?
C26 C27 1.405(9) . ?
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
C2 N1 C1 C17 -81.1(7) . . . 2_576 ?
C3 N1 C1 C17 84.8(7) . . . 2_576 ?
C3 N1 C2 N2 1.9(7) . . . . ?
C1 N1 C2 N2 169.7(5) . . . . ?
C4 N2 C2 N1 -1.7(7) . . . . ?
C5 N2 C2 N1 -178.1(5) . . . . ?
C2 N1 C3 C4 -1.4(7) . . . . ?
C1 N1 C3 C4 -168.9(5) . . . . ?
N1 C3 C4 N2 0.3(6) . . . . ?
C2 N2 C4 C3 0.8(7) . . . . ?
C5 N2 C4 C3 177.3(5) . . . . ?
C9 N3 C5 C6 -0.3(9) . . . . ?
C9 N3 C5 N2 -179.1(5) . . . . ?
C2 N2 C5 N3 178.8(5) . . . . ?
C4 N2 C5 N3 2.9(8) . . . . ?
C2 N2 C5 C6 -0.1(9) . . . . ?
C4 N2 C5 C6 -175.9(5) . . . . ?
N3 C5 C6 C7 0.0(9) . . . . ?
N2 C5 C6 C7 178.7(5) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C5 N3 C9 C8 0.2(9) . . . . ?
C5 N3 C9 N4 179.2(5) . . . . ?
C7 C8 C9 N3 0.2(9) . . . . ?
C7 C8 C9 N4 -178.8(5) . . . . ?
C10 N4 C9 N3 -177.4(5) . . . . ?
C11 N4 C9 N3 -1.0(8) . . . . ?
C10 N4 C9 C8 1.7(9) . . . . ?
C11 N4 C9 C8 178.0(5) . . . . ?
C12 N5 C10 N4 -0.7(7) . . . . ?
C13 N5 C10 N4 -169.3(5) . . . . ?
C11 N4 C10 N5 0.7(6) . . . . ?
C9 N4 C10 N5 177.5(5) . . . . ?
C10 N4 C11 C12 -0.5(6) . . . . ?
C9 N4 C11 C12 -177.3(5) . . . . ?
N4 C11 C12 N5 0.1(6) . . . . ?
C10 N5 C12 C11 0.4(7) . . . . ?
C13 N5 C12 C11 168.6(5) . . . . ?
C10 N5 C13 C14 80.4(7) . . . . ?
C12 N5 C13 C14 -86.4(7) . . . . ?
N5 C13 C14 C15 78.7(6) . . . . ?
N5 C13 C14 C19 -96.9(6) . . . . ?
C19 C14 C15 C16 2.4(8) . . . . ?
C13 C14 C15 C16 -173.2(5) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C15 C16 C17 C18 -2.6(9) . . . . ?
C15 C16 C17 C1 171.3(5) . . . 2_576 ?
C16 C17 C18 C19 2.5(9) . . . . ?
C1 C17 C18 C19 -171.4(5) 2_576 . . . ?
C17 C18 C19 C14 0.1(8) . . . . ?
C15 C14 C19 C18 -2.5(8) . . . . ?
C13 C14 C19 C18 173.0(5) . . . . ?
O2 C20 C21 C22 11.3(8) . . . . ?
O1 C20 C21 C22 -170.4(5) . . . . ?
O2 C20 C21 C23 -170.3(5) . . . 2_576 ?
O1 C20 C21 C23 8.0(8) . . . 2_576 ?
C23 C21 C22 C23 0.0(9) 2_576 . . . ?
C20 C21 C22 C23 178.5(5) . . . . ?
C21 C22 C23 O3 179.8(5) . . . . ?
C21 C22 C23 C21 0.0(9) . . . 2_576 ?
C27 C25 C26 C27 -2.2(10) 2_466 . . . ?
C27 C25 C26 C24 178.4(6) 2_466 . . . ?
O4 C24 C26 C25 0.5(10) . . . . ?
O5 C24 C26 C25 -177.9(6) . . . . ?
O4 C24 C26 C27 -179.0(6) . . . . ?
O5 C24 C26 C27 2.7(9) . . . . ?
C25 C26 C27 O6 -177.9(5) . . . . ?
C24 C26 C27 O6 1.6(9) . . . . ?
C25 C26 C27 C25 2.1(10) . . . 2_466 ?
C24 C26 C27 C25 -178.4(6) . . . 2_466 ?
