#------------------------------------------------------------------------------
#$Date: 2020-04-10 02:02:31 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134659.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_4134659
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            'C54 H78 N14 O24'
_chemical_formula_weight         1307.30
_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                93.516(3)
_cell_angle_beta                 104.544(3)
_cell_angle_gamma                112.869(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1496(3)
_cell_length_b                   12.4150(5)
_cell_length_c                   13.5453(4)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      62.498
_cell_measurement_theta_min      3.927
_cell_volume                     1497.89(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.927
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0506
_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)+(0.0845P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4420
_reflns_number_total             4794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_005.cif
_cod_data_source_block           b
_cod_original_cell_volume        1497.89(10)
_cod_database_code               4134659
_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
C1 C 0.2715(3) 0.1246(2) 0.06160(18) 0.0186(5) Uani 1 1 d . . . . .
H1A H 0.257239 0.042588 0.060983 0.022 Uiso 1 1 calc R U . . .
H1B H 0.279144 0.144094 -0.005599 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4478(2) 0.1860(2) 0.24036(18) 0.0160(5) Uani 1 1 d . . . . .
H2A H 0.397893 0.118461 0.265269 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5096(3) 0.3150(2) 0.13684(18) 0.0183(5) Uani 1 1 d . . . . .
H3A H 0.507948 0.348981 0.077487 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6095(3) 0.3653(2) 0.23217(18) 0.0174(5) Uani 1 1 d . . . . .
H4A H 0.688534 0.440405 0.251083 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6456(2) 0.2985(2) 0.40396(17) 0.0148(5) Uani 1 1 d . . . . .
C6 C 0.6135(2) 0.2033(2) 0.45628(19) 0.0173(5) Uani 1 1 d . . . . .
H6A H 0.545262 0.126986 0.422403 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6879(3) 0.2273(2) 0.56146(18) 0.0183(5) Uani 1 1 d . . . . .
H7A H 0.668598 0.166643 0.600095 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7908(3) 0.3414(2) 0.60902(19) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.841635 0.359524 0.679531 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8148(2) 0.4273(2) 0.54710(18) 0.0155(5) Uani 1 1 d . . . . .
C10 C 1.0046(2) 0.5879(2) 0.68903(18) 0.0165(5) Uani 1 1 d . . . . .
H10A H 1.007060 0.541888 0.740536 0.020 Uiso 1 1 calc R U . . .
C11 C 0.9465(3) 0.6430(2) 0.53704(18) 0.0167(5) Uani 1 1 d . . . . .
H11A H 0.903005 0.640598 0.467284 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0481(3) 0.7403(2) 0.60775(18) 0.0174(5) Uani 1 1 d . . . . .
H12A H 1.087170 0.817814 0.595657 0.021 Uiso 1 1 calc R U . . .
C13 C 1.1758(3) 0.7800(2) 0.80408(18) 0.0191(5) Uani 1 1 d . . . . .
H13A H 1.255398 0.850484 0.795672 0.023 Uiso 1 1 calc R U . . .
H13B H 1.220979 0.737249 0.848357 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0763(2) 0.8147(2) 0.85272(17) 0.0173(5) Uani 1 1 d . . . . .
C15 C 0.9989(3) 0.7417(2) 0.91228(18) 0.0189(5) Uani 1 1 d . . . . .
H15A H 1.019634 0.677748 0.930604 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8912(3) 0.7642(2) 0.94428(18) 0.0192(5) Uani 1 1 d . . . . .
H16A H 0.839910 0.715244 0.983975 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8597(2) 0.8596(2) 0.91732(17) 0.0167(5) Uani 1 1 d . . . . .
C18 C 0.9429(3) 0.9365(2) 0.86285(17) 0.0175(5) Uani 1 1 d . . . . .
H18A H 0.926193 1.003052 0.847976 0.021 Uiso 1 1 calc R U . . .
C19 C 1.0505(3) 0.9141(2) 0.83082(17) 0.0174(5) Uani 1 1 d . . . . .
H19A H 1.105729 0.965745 0.794511 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5288(2) 0.4239(2) 0.70118(17) 0.0157(5) Uani 1 1 d . . . . .
C21 C 0.5168(2) 0.4668(2) 0.59876(17) 0.0145(5) Uani 1 1 d . . . . .
C22 C 0.4095(2) 0.3891(2) 0.50988(17) 0.0146(5) Uani 1 1 d . . . . .
H22A H 0.347445 0.313734 0.517048 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3901(2) 0.4180(2) 0.41108(17) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.1485(3) -0.0481(2) 0.35511(18) 0.0181(5) Uani 1 1 d . . . . .
C25 C 0.0751(3) -0.0224(2) 0.43189(18) 0.0168(5) Uani 1 1 d . . . . .
C26 C -0.0811(3) -0.0710(2) 0.40442(18) 0.0166(5) Uani 1 1 d . . . . .
H26A H -0.135962 -0.118594 0.339630 0.020 Uiso 1 1 calc R U . . .
C27 C -0.1582(3) -0.0509(2) 0.47011(18) 0.0162(5) Uani 1 1 d . . . . .
O1 O 0.41962(18) 0.33233(14) 0.70736(12) 0.0207(4) Uani 1 1 d . . . . .
O1W O 0.3871(2) 0.18116(18) 0.85231(15) 0.0334(5) Uani 1 1 d G . . . .
O2 O 0.64658(18) 0.48112(15) 0.77514(12) 0.0223(4) Uani 1 1 d . . . . .
O2W O 0.4228(2) 0.00346(16) 0.73330(14) 0.0274(4) Uani 1 1 d G . . . .
O3 O 0.28121(18) 0.02343(15) 0.36404(13) 0.0239(4) Uani 1 1 d . . . . .
O3W O 1.15054(19) 0.34915(15) 0.71248(14) 0.0247(4) Uani 1 1 d G . . . .
O4 O 0.07389(17) -0.13906(14) 0.28522(12) 0.0196(4) Uani 1 1 d . . . . .
O4W O 0.73096(19) 0.13710(16) 0.82967(13) 0.0253(4) Uani 1 1 d G . . . .
O5W O 1.1222(2) 0.47915(19) 0.87465(16) 0.0388(5) Uani 1 1 d G . . . .
O6W O 0.5849(2) 0.1173(2) 0.99157(15) 0.0392(5) Uani 1 1 d . . . . .
O7W O 0.8312(2) 0.37948(19) 0.88187(18) 0.0418(5) Uani 1 1 d G . . . .
O8W O 0.6140(2) 0.4817(2) 0.97396(15) 0.0387(5) Uani 1 1 d G . . . .
N1 N 0.4108(2) 0.20413(17) 0.14405(14) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.5703(2) 0.28242(17) 0.29598(15) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.7453(2) 0.40866(17) 0.44607(15) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.9199(2) 0.54756(17) 0.58940(15) 0.0151(4) Uani 1 1 d . . . . .
N5 N 1.0833(2) 0.70330(17) 0.70147(15) 0.0166(4) Uani 1 1 d . . . . .
N6 N 0.2829(2) 0.33343(18) 0.32662(16) 0.0230(5) Uani 1 1 d . . . . .
H6B H 0.229029 0.263799 0.335574 0.028 Uiso 1 1 calc R U . . .
H6C H 0.270383 0.350789 0.265439 0.028 Uiso 1 1 calc R U . . .
N7 N -0.3160(2) -0.09965(17) 0.43454(15) 0.0185(4) Uani 1 1 d . . . . .
H7B H -0.363054 -0.140954 0.373198 0.022 Uiso 1 1 calc R U . . .
H7C H -0.365194 -0.088068 0.474192 0.022 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 0.0181 0.0091 '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 0.0311 0.0180 '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
N1 C1 C17 108.85(18) . 2_666 ?
N1 C1 H1A 109.9 . . ?
C17 C1 H1A 109.9 2_666 . ?
N1 C1 H1B 109.9 . . ?
C17 C1 H1B 109.9 2_666 . ?
H1A C1 H1B 108.3 . . ?
N1 C2 N2 108.1(2) . . ?
N1 C2 H2A 126.0 . . ?
N2 C2 H2A 126.0 . . ?
C4 C3 N1 107.4(2) . . ?
C4 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
C3 C4 N2 106.4(2) . . ?
C3 C4 H4A 126.8 . . ?
N2 C4 H4A 126.8 . . ?
N3 C5 C6 125.0(2) . . ?
N3 C5 N2 114.44(19) . . ?
C6 C5 N2 120.5(2) . . ?
C7 C6 C5 116.8(2) . . ?
C7 C6 H6A 121.6 . . ?
C5 C6 H6A 121.6 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 H8A 121.5 . . ?
C7 C8 H8A 121.5 . . ?
N3 C9 C8 125.0(2) . . ?
N3 C9 N4 114.0(2) . . ?
C8 C9 N4 121.0(2) . . ?
N5 C10 N4 108.7(2) . . ?
N5 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C12 C11 N4 106.4(2) . . ?
C12 C11 H11A 126.8 . . ?
N4 C11 H11A 126.8 . . ?
C11 C12 N5 107.5(2) . . ?
C11 C12 H12A 126.3 . . ?
N5 C12 H12A 126.3 . . ?
N5 C13 C14 108.62(18) . . ?
N5 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N5 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 C13 120.2(2) . . ?
C15 C14 C13 120.3(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 C1 120.9(2) . 2_666 ?
C18 C17 C1 119.5(2) . 2_666 ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19A 119.9 . . ?
C14 C19 H19A 119.9 . . ?
O2 C20 O1 124.1(2) . . ?
O2 C20 C21 118.1(2) . . ?
O1 C20 C21 117.9(2) . . ?
C22 C21 C23 118.6(2) . 2_666 ?
C22 C21 C20 118.6(2) . . ?
C23 C21 C20 122.8(2) 2_666 . ?
C23 C22 C21 123.7(2) . . ?
C23 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
N6 C23 C22 119.6(2) . . ?
N6 C23 C21 122.7(2) . 2_666 ?
C22 C23 C21 117.7(2) . 2_666 ?
O4 C24 O3 123.7(2) . . ?
O4 C24 C25 118.3(2) . . ?
O3 C24 C25 118.0(2) . . ?
C26 C25 C27 118.6(2) . 2_556 ?
C26 C25 C24 118.8(2) . . ?
C27 C25 C24 122.6(2) 2_556 . ?
C27 C26 C25 122.7(2) . . ?
C27 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C26 C27 N7 118.9(2) . . ?
C26 C27 C25 118.8(2) . 2_556 ?
N7 C27 C25 122.3(2) . 2_556 ?
C2 N1 C3 109.33(19) . . ?
C2 N1 C1 124.53(19) . . ?
C3 N1 C1 125.55(19) . . ?
C2 N2 C4 108.83(19) . . ?
C2 N2 C5 125.65(19) . . ?
C4 N2 C5 125.49(19) . . ?
C5 N3 C9 116.0(2) . . ?
C10 N4 C11 108.55(19) . . ?
C10 N4 C9 125.04(19) . . ?
C11 N4 C9 126.33(19) . . ?
C10 N5 C12 108.94(19) . . ?
C10 N5 C13 123.5(2) . . ?
C12 N5 C13 127.0(2) . . ?
C23 N6 H6B 120.0 . . ?
C23 N6 H6C 120.0 . . ?
H6B N6 H6C 120.0 . . ?
C27 N7 H7B 120.0 . . ?
C27 N7 H7C 120.0 . . ?
H7B N7 H7C 120.0 . . ?
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 N1 1.486(3) . ?
C1 C17 1.510(3) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.322(3) . ?
C2 N2 1.344(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.355(3) . ?
C3 N1 1.379(3) . ?
C3 H3A 0.9300 . ?
C4 N2 1.388(3) . ?
C4 H4A 0.9300 . ?
C5 N3 1.326(3) . ?
C5 C6 1.387(3) . ?
C5 N2 1.431(3) . ?
C6 C7 1.386(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9300 . ?
C9 N3 1.332(3) . ?
C9 N4 1.431(3) . ?
C10 N5 1.316(3) . ?
C10 N4 1.345(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.354(3) . ?
C11 N4 1.390(3) . ?
C11 H11A 0.9300 . ?
C12 N5 1.386(3) . ?
C12 H12A 0.9300 . ?
C13 N5 1.486(3) . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.392(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.394(3) . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 O2 1.260(3) . ?
C20 O1 1.267(3) . ?
C20 C21 1.510(3) . ?
C21 C22 1.396(3) . ?
C21 C23 1.411(3) 2_666 ?
C22 C23 1.393(3) . ?
C22 H22A 0.9300 . ?
C23 N6 1.391(3) . ?
C24 O4 1.261(3) . ?
C24 O3 1.262(3) . ?
C24 C25 1.507(3) . ?
C25 C26 1.397(3) . ?
C25 C27 1.412(3) 2_556 ?
C26 C27 1.392(3) . ?
C26 H26A 0.9300 . ?
C27 N7 1.410(3) . ?
N6 H6B 0.8600 . ?
N6 H6C 0.8600 . ?
N7 H7B 0.8600 . ?
N7 H7C 0.8600 . ?
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
N1 C3 C4 N2 0.8(2) . . . . ?
N3 C5 C6 C7 2.6(3) . . . . ?
N2 C5 C6 C7 -177.97(19) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 N3 0.9(3) . . . . ?
C7 C8 C9 N4 -179.6(2) . . . . ?
N4 C11 C12 N5 0.6(2) . . . . ?
N5 C13 C14 C19 -86.8(3) . . . . ?
N5 C13 C14 C15 87.4(3) . . . . ?
C19 C14 C15 C16 3.7(3) . . . . ?
C13 C14 C15 C16 -170.6(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -3.6(3) . . . . ?
C15 C16 C17 C1 171.3(2) . . . 2_666 ?
C16 C17 C18 C19 3.6(3) . . . . ?
C1 C17 C18 C19 -171.4(2) 2_666 . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C15 C14 C19 C18 -3.6(3) . . . . ?
C13 C14 C19 C18 170.6(2) . . . . ?
O2 C20 C21 C22 162.7(2) . . . . ?
O1 C20 C21 C22 -17.3(3) . . . . ?
O2 C20 C21 C23 -17.0(3) . . . 2_666 ?
O1 C20 C21 C23 163.0(2) . . . 2_666 ?
C23 C21 C22 C23 1.0(4) 2_666 . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
C21 C22 C23 N6 178.2(2) . . . . ?
C21 C22 C23 C21 -1.0(4) . . . 2_666 ?
O4 C24 C25 C26 -22.3(3) . . . . ?
O3 C24 C25 C26 157.1(2) . . . . ?
O4 C24 C25 C27 159.0(2) . . . 2_556 ?
O3 C24 C25 C27 -21.6(3) . . . 2_556 ?
C27 C25 C26 C27 -0.6(4) 2_556 . . . ?
C24 C25 C26 C27 -179.4(2) . . . . ?
C25 C26 C27 N7 177.6(2) . . . . ?
C25 C26 C27 C25 0.7(4) . . . 2_556 ?
N2 C2 N1 C3 -0.8(2) . . . . ?
N2 C2 N1 C1 -172.45(19) . . . . ?
C4 C3 N1 C2 0.0(3) . . . . ?
C4 C3 N1 C1 171.5(2) . . . . ?
C17 C1 N1 C2 73.3(3) 2_666 . . . ?
C17 C1 N1 C3 -96.9(3) 2_666 . . . ?
N1 C2 N2 C4 1.4(2) . . . . ?
N1 C2 N2 C5 179.72(19) . . . . ?
C3 C4 N2 C2 -1.3(3) . . . . ?
C3 C4 N2 C5 -179.7(2) . . . . ?
N3 C5 N2 C2 -167.6(2) . . . . ?
C6 C5 N2 C2 12.9(3) . . . . ?
N3 C5 N2 C4 10.5(3) . . . . ?
C6 C5 N2 C4 -169.0(2) . . . . ?
C6 C5 N3 C9 -2.1(3) . . . . ?
N2 C5 N3 C9 178.43(18) . . . . ?
C8 C9 N3 C5 0.3(3) . . . . ?
N4 C9 N3 C5 -179.30(18) . . . . ?
N5 C10 N4 C11 -0.4(2) . . . . ?
N5 C10 N4 C9 -177.35(19) . . . . ?
C12 C11 N4 C10 -0.1(2) . . . . ?
C12 C11 N4 C9 176.8(2) . . . . ?
N3 C9 N4 C10 -179.37(19) . . . . ?
C8 C9 N4 C10 1.0(3) . . . . ?
N3 C9 N4 C11 4.3(3) . . . . ?
C8 C9 N4 C11 -175.3(2) . . . . ?
N4 C10 N5 C12 0.8(2) . . . . ?
N4 C10 N5 C13 172.57(18) . . . . ?
C11 C12 N5 C10 -0.8(2) . . . . ?
C11 C12 N5 C13 -172.3(2) . . . . ?
C14 C13 N5 C10 -84.5(3) . . . . ?
C14 C13 N5 C12 85.8(3) . . . . ?
