#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017780.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_2017780
loop_
_publ_author_name
'Lo Presti, Leonardo'
'Soave, Raffaella'
'Longhi, Mariangela'
'Ortoleva, Emanuele'
_publ_section_title
;
 Conformational polymorphism in a Schiff-base macrocyclic organic ligand:
 an experimental and theoretical study
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              527
_journal_page_last               543
_journal_paper_doi               10.1107/S0108768110029514
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 N6'
_chemical_formula_sum            'C24 H30 N6'
_chemical_formula_weight         402.54
_chemical_melting_point          452.65
_chemical_name_systematic
;
3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta
-1(29),9,11,13,15(30),23,25,27-octaene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX97
_cell_angle_alpha                92.421(3)
_cell_angle_beta                 98.770(3)
_cell_angle_gamma                107.011(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8236(3)
_cell_length_b                   9.9337(3)
_cell_length_c                   12.1088(4)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.968
_cell_measurement_theta_min      2.572
_cell_volume                     1112.00(6)
_computing_cell_refinement       Saint+
_computing_data_collection       Saint+
_computing_data_reduction        Saint+
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Smart'
_diffrn_measurement_method       'ω scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24298
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9439
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2007/4
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.129
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0434
_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)+(0.0616P)²+0.1036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2892
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ps5007.cif
_cod_data_source_block           dienI
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N N1A 0.59739(15) 0.37365(14) 0.84376(12) 0.0537(4) Uani d . 1 . .
N N2A 0.28090(14) 0.23121(12) 0.82664(10) 0.0482(3) Uani d . 1 . .
N N3A 0.07047(19) 0.14924(17) 0.90088(18) 0.0717(5) Uani d . 1 . .
C C1A 0.86361(17) 0.60584(16) 1.14389(13) 0.0477(4) Uani d . 1 . .
C C2A 0.96506(18) 0.54808(19) 1.19875(15) 0.0598(5) Uani d . 1 . .
H H1A 1.0301 0.5982 1.2613 0.072 Uiso calc R 1 . .
C C3A 0.9700(2) 0.4170(2) 1.16102(17) 0.0685(5) Uani d . 1 . .
H H2A 1.0370 0.3783 1.1990 0.082 Uiso calc R 1 . .
C C4A 0.8761(2) 0.34363(19) 1.06750(16) 0.0612(5) Uani d . 1 . .
H H3A 0.8808 0.2557 1.0420 0.073 Uiso calc R 1 . .
C C5A 0.77433(17) 0.39923(16) 1.01062(13) 0.0479(4) Uani d . 1 . .
C C6A 0.76823(17) 0.52949(16) 1.05092(13) 0.0479(4) Uani d . 1 . .
H H4A 0.6985 0.5664 1.0147 0.057 Uiso calc R 1 . .
C C7A 0.67695(19) 0.32152(17) 0.90881(15) 0.0544(4) Uani d . 1 . .
H H5A 0.6740 0.2285 0.8915 0.065 Uiso calc R 1 . .
C C8A 0.50560(19) 0.28601(18) 0.74533(15) 0.0597(5) Uani d . 1 . .
H H6A 0.5068 0.1892 0.7505 0.072 Uiso calc R 1 . .
H H7A 0.5437 0.3187 0.6787 0.072 Uiso calc R 1 . .
C C9A 0.35187(19) 0.29036(18) 0.73463(14) 0.0562(4) Uani d . 1 . .
H H9A 0.3516 0.3877 0.7317 0.067 Uiso calc R 1 . .
H H8A 0.2968 0.2382 0.6645 0.067 Uiso calc R 1 . .
C C10A 0.2563(2) 0.07956(17) 0.83051(16) 0.0646(5) Uani d . 1 . .
H H11A 0.3424 0.0602 0.8677 0.078 Uiso calc R 1 . .
H H10A 0.2286 0.0312 0.7555 0.078 Uiso calc R 1 . .
C C11A 0.1338(2) 0.03370(18) 0.89737(16) 0.0677(5) Uani d . 1 . .
H H12A 0.0621 -0.0524 0.8612 0.081 Uiso calc R 1 . .
H H13A 0.1706 0.0165 0.9727 0.081 Uiso calc R 1 . .
C C12A 0.13614(17) 0.24632(16) 0.82295(14) 0.0539(4) Uani d . 1 . .
H H14A 0.0805 0.2158 0.7471 0.065 Uiso calc R 1 . .
H H3AN 0.095(3) 0.189(3) 0.967(2) 0.111(10) Uiso d . 1 . .
N N1B 0.30522(14) 0.65258(15) 0.48635(11) 0.0543(4) Uani d . 1 . .
N N2B 0.52391(13) 0.76335(12) 0.69058(10) 0.0446(3) Uani d . 1 . .
N N3B 0.68840(15) 0.73588(18) 0.84043(12) 0.0563(4) Uani d . 1 . .
C C1B 0.23332(15) 0.23059(16) 0.34292(13) 0.0445(4) Uani d . 1 . .
C C2B 0.11263(17) 0.12944(18) 0.36607(15) 0.0553(4) Uani d . 1 . .
H H1B 0.0871 0.0377 0.3323 0.066 Uiso calc R 1 . .
C C3B 0.02994(18) 0.1637(2) 0.43883(16) 0.0623(5) Uani d . 1 . .
H H2B -0.0508 0.0951 0.4538 0.075 Uiso calc R 1 . .
C C4B 0.06651(17) 0.29813(19) 0.48882(14) 0.0558(4) Uani d . 1 . .
H H3B 0.0103 0.3202 0.5378 0.067 Uiso calc R 1 . .
C C5B 0.18682(16) 0.40270(17) 0.46749(13) 0.0468(4) Uani d . 1 . .
C C6B 0.26959(16) 0.36580(16) 0.39439(12) 0.0456(4) Uani d . 1 . .
H H4B 0.3511 0.4340 0.3800 0.055 Uiso calc R 1 . .
C C7B 0.22151(17) 0.54650(18) 0.52017(13) 0.0514(4) Uani d . 1 . .
H H5B 0.1796 0.5604 0.5819 0.062 Uiso calc R 1 . .
C C8B 0.33063(18) 0.78997(18) 0.54635(15) 0.0567(4) Uani d . 1 . .
H H7B 0.2680 0.7809 0.6020 0.068 Uiso calc R 1 . .
H H6B 0.3077 0.8548 0.4941 0.068 Uiso calc R 1 . .
C C9B 0.48637(18) 0.84825(16) 0.60338(14) 0.0529(4) Uani d . 1 . .
H H9B 0.5485 0.8524 0.5478 0.063 Uiso calc R 1 . .
H H8B 0.5035 0.9439 0.6360 0.063 Uiso calc R 1 . .
C C10B 0.4551(2) 0.76651(19) 0.78873(14) 0.0613(5) Uani d . 1 . .
H H10B 0.3594 0.6983 0.7766 0.074 Uiso calc R 1 . .
H H11B 0.4469 0.8598 0.8059 0.074 Uiso calc R 1 . .
C C11B 0.5536(2) 0.7288(2) 0.88196(15) 0.0707(5) Uani d . 1 . .
H H13B 0.5730 0.7948 0.9479 0.085 Uiso calc R 1 . .
H H12B 0.5091 0.6343 0.9018 0.085 Uiso calc R 1 . .
C C12B 0.67855(16) 0.80594(16) 0.73740(13) 0.0485(4) Uani d . 1 . .
H H14B 0.7122 0.9084 0.7568 0.058 Uiso calc R 1 . .
H H3BN 0.686(2) 0.648(2) 0.8194(16) 0.076(6) Uiso d . 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'
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
C7A N1A C8A . . 118.63(14) ?
C9A N2A C10A . . 114.31(13) ?
C9A N2A C12A . . 113.95(13) ?
C10A N2A C12A . . 103.39(13) ?
C11A N3A C12A . . 105.64(15) ?
C11A N3A H3AN . . 107.2(17) ?
C12A N3A H3AN . . 110.0(17) ?
C6A C1A C2A . . 118.72(15) ?
C6A C1A C12A . 2_667 119.50(14) ?
C2A C1A C12A . 2_667 121.56(15) ?
C3A C2A C1A . . 120.43(17) ?
C3A C2A H1A . . 119.8 ?
C1A C2A H1A . . 119.8 ?
C4A C3A C2A . . 120.13(17) ?
C4A C3A H2A . . 119.9 ?
C2A C3A H2A . . 119.9 ?
C3A C4A C5A . . 120.66(16) ?
C3A C4A H3A . . 119.7 ?
C5A C4A H3A . . 119.7 ?
C6A C5A C4A . . 118.66(16) ?
C6A C5A C7A . . 121.11(15) ?
C4A C5A C7A . . 120.22(15) ?
C1A C6A C5A . . 121.38(15) ?
C1A C6A H4A . . 119.3 ?
C5A C6A H4A . . 119.3 ?
N1A C7A C5A . . 123.75(15) ?
N1A C7A H5A . . 118.1 ?
C5A C7A H5A . . 118.1 ?
N1A C8A C9A . . 111.65(13) ?
N1A C8A H6A . . 109.3 ?
C9A C8A H6A . . 109.3 ?
N1A C8A H7A . . 109.3 ?
C9A C8A H7A . . 109.3 ?
H6A C8A H7A . . 108.0 ?
N2A C9A C8A . . 113.29(14) ?
N2A C9A H9A . . 108.9 ?
C8A C9A H9A . . 108.9 ?
N2A C9A H8A . . 108.9 ?
C8A C9A H8A . . 108.9 ?
H9A C9A H8A . . 107.7 ?
N2A C10A C11A . . 104.16(13) ?
N2A C10A H11A . . 110.9 ?
C11A C10A H11A . . 110.9 ?
N2A C10A H10A . . 110.9 ?
C11A C10A H10A . . 110.9 ?
H11A C10A H10A . . 108.9 ?
N3A C11A C10A . . 106.41(14) ?
N3A C11A H12A . . 110.4 ?
C10A C11A H12A . . 110.4 ?
N3A C11A H13A . . 110.4 ?
C10A C11A H13A . . 110.4 ?
H12A C11A H13A . . 108.6 ?
N3A C12A N2A . . 104.86(13) ?
N3A C12A C1A . 2_667 110.33(14) ?
N2A C12A C1A . 2_667 113.97(13) ?
N3A C12A H14A . . 109.2 ?
N2A C12A H14A . . 109.2 ?
C1A C12A H14A 2_667 . 109.2 ?
C7B N1B C8B . . 117.87(14) ?
C9B N2B C10B . . 114.97(12) ?
C9B N2B C12B . . 113.76(12) ?
C10B N2B C12B . . 103.79(12) ?
C12B N3B C11B . . 104.68(13) ?
C12B N3B H3BN . . 105.8(12) ?
C11B N3B H3BN . . 108.1(12) ?
C6B C1B C2B . . 118.73(15) ?
C6B C1B C12B . 2_666 120.67(13) ?
C2B C1B C12B . 2_666 120.60(15) ?
C3B C2B C1B . . 120.60(16) ?
C3B C2B H1B . . 119.7 ?
C1B C2B H1B . . 119.7 ?
C4B C3B C2B . . 120.12(16) ?
C4B C3B H2B . . 119.9 ?
C2B C3B H2B . . 119.9 ?
C3B C4B C5B . . 120.94(15) ?
C3B C4B H3B . . 119.5 ?
C5B C4B H3B . . 119.5 ?
C4B C5B C6B . . 118.10(15) ?
C4B C5B C7B . . 119.76(15) ?
C6B C5B C7B . . 122.14(14) ?
C1B C6B C5B . . 121.50(14) ?
C1B C6B H4B . . 119.2 ?
C5B C6B H4B . . 119.2 ?
N1B C7B C5B . . 123.39(15) ?
N1B C7B H5B . . 118.3 ?
C5B C7B H5B . . 118.3 ?
N1B C8B C9B . . 110.46(12) ?
N1B C8B H7B . . 109.6 ?
C9B C8B H7B . . 109.6 ?
N1B C8B H6B . . 109.6 ?
C9B C8B H6B . . 109.6 ?
H7B C8B H6B . . 108.1 ?
N2B C9B C8B . . 112.40(13) ?
N2B C9B H9B . . 109.1 ?
C8B C9B H9B . . 109.1 ?
N2B C9B H8B . . 109.1 ?
C8B C9B H8B . . 109.1 ?
H9B C9B H8B . . 107.9 ?
N2B C10B C11B . . 104.54(13) ?
N2B C10B H10B . . 110.8 ?
C11B C10B H10B . . 110.8 ?
N2B C10B H11B . . 110.8 ?
C11B C10B H11B . . 110.8 ?
H10B C10B H11B . . 108.9 ?
N3B C11B C10B . . 107.01(14) ?
N3B C11B H13B . . 110.3 ?
C10B C11B H13B . . 110.3 ?
N3B C11B H12B . . 110.3 ?
C10B C11B H12B . . 110.3 ?
H13B C11B H12B . . 108.6 ?
N3B C12B N2B . . 105.03(12) ?
N3B C12B C1B . 2_666 112.94(13) ?
N2B C12B C1B . 2_666 112.54(13) ?
N3B C12B H14B . . 108.7 ?
N2B C12B H14B . . 108.7 ?
C1B C12B H14B 2_666 . 108.7 ?
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
N1A C7A . 1.258(2) ?
N1A C8A . 1.455(2) ?
N2A C9A . 1.458(2) ?
N2A C10A . 1.4582(19) ?
N2A C12A . 1.467(2) ?
N3A C11A . 1.459(2) ?
N3A C12A . 1.461(2) ?
N3A H3AN . 0.84(2) ?
C1A C6A . 1.382(2) ?
C1A C2A . 1.389(2) ?
C1A C12A 2_667 1.505(2) ?
C2A C3A . 1.378(2) ?
C2A H1A . 0.9300 ?
C3A C4A . 1.372(3) ?
C3A H2A . 0.9300 ?
C4A C5A . 1.387(2) ?
C4A H3A . 0.9300 ?
C5A C6A . 1.385(2) ?
C5A C7A . 1.469(2) ?
C6A H4A . 0.9300 ?
C7A H5A . 0.9300 ?
C8A C9A . 1.509(2) ?
C8A H6A . 0.9700 ?
C8A H7A . 0.9700 ?
C9A H9A . 0.9700 ?
C9A H8A . 0.9700 ?
C10A C11A . 1.523(3) ?
C10A H11A . 0.9700 ?
C10A H10A . 0.9700 ?
C11A H12A . 0.9700 ?
C11A H13A . 0.9700 ?
C12A C1A 2_667 1.505(2) ?
C12A H14A . 0.9800 ?
N1B C7B . 1.260(2) ?
N1B C8B . 1.454(2) ?
N2B C9B . 1.4494(19) ?
N2B C10B . 1.4578(19) ?
N2B C12B . 1.4660(19) ?
N3B C12B . 1.458(2) ?
N3B C11B . 1.471(2) ?
N3B H3BN . 0.891(19) ?
C1B C6B . 1.379(2) ?
C1B C2B . 1.386(2) ?
C1B C12B 2_666 1.496(2) ?
C2B C3B . 1.381(2) ?
C2B H1B . 0.9300 ?
C3B C4B . 1.365(2) ?
C3B H2B . 0.9300 ?
C4B C5B . 1.393(2) ?
C4B H3B . 0.9300 ?
C5B C6B . 1.395(2) ?
C5B C7B . 1.461(2) ?
C6B H4B . 0.9300 ?
C7B H5B . 0.9300 ?
C8B C9B . 1.509(2) ?
C8B H7B . 0.9700 ?
C8B H6B . 0.9700 ?
C9B H9B . 0.9700 ?
C9B H8B . 0.9700 ?
C10B C11B . 1.505(2) ?
C10B H10B . 0.9700 ?
C10B H11B . 0.9700 ?
C11B H13B . 0.9700 ?
C11B H12B . 0.9700 ?
C12B C1B 2_666 1.496(2) ?
C12B H14B . 0.9800 ?
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
N3B H3BN N1A . 0.891(19) 2.652(19) 3.448(2) 149.3(16)
N3A H3AN N3B 2_667 0.84(2) 2.82(2) 3.547(3) 146(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . -0.1(2) ?
C12A C1A C2A C3A 2_667 . . . -174.68(15) ?
C1A C2A C3A C4A . . . . 1.2(3) ?
C2A C3A C4A C5A . . . . -0.7(3) ?
C3A C4A C5A C6A . . . . -0.8(2) ?
C3A C4A C5A C7A . . . . 178.33(16) ?
C2A C1A C6A C5A . . . . -1.5(2) ?
C12A C1A C6A C5A 2_667 . . . 173.23(14) ?
C4A C5A C6A C1A . . . . 1.9(2) ?
C7A C5A C6A C1A . . . . -177.21(14) ?
C8A N1A C7A C5A . . . . 179.92(14) ?
C6A C5A C7A N1A . . . . 10.1(2) ?
C4A C5A C7A N1A . . . . -169.01(15) ?
C7A N1A C8A C9A . . . . 130.93(16) ?
C10A N2A C9A C8A . . . . -66.68(18) ?
C12A N2A C9A C8A . . . . 174.72(12) ?
N1A C8A C9A N2A . . . . -64.07(18) ?
C9A N2A C10A C11A . . . . -157.90(14) ?
C12A N2A C10A C11A . . . . -33.47(16) ?
C12A N3A C11A C10A . . . . 9.4(2) ?
N2A C10A C11A N3A . . . . 15.08(19) ?
C11A N3A C12A N2A . . . . -30.59(19) ?
C11A N3A C12A C1A . . . 2_667 -153.72(15) ?
C9A N2A C12A N3A . . . . 164.95(14) ?
C10A N2A C12A N3A . . . . 40.29(17) ?
C9A N2A C12A C1A . . . 2_667 -74.30(17) ?
C10A N2A C12A C1A . . . 2_667 161.04(14) ?
C6B C1B C2B C3B . . . . 0.3(2) ?
C12B C1B C2B C3B 2_666 . . . -178.95(14) ?
C1B C2B C3B C4B . . . . 0.0(3) ?
C2B C3B C4B C5B . . . . 0.1(3) ?
C3B C4B C5B C6B . . . . -0.6(2) ?
C3B C4B C5B C7B . . . . 178.59(15) ?
C2B C1B C6B C5B . . . . -0.8(2) ?
C12B C1B C6B C5B 2_666 . . . 178.48(13) ?
C4B C5B C6B C1B . . . . 0.9(2) ?
C7B C5B C6B C1B . . . . -178.21(14) ?
C8B N1B C7B C5B . . . . 180.00(13) ?
C4B C5B C7B N1B . . . . -162.76(15) ?
C6B C5B C7B N1B . . . . 16.4(2) ?
C7B N1B C8B C9B . . . . 114.46(17) ?
C10B N2B C9B C8B . . . . -68.19(18) ?
C12B N2B C9B C8B . . . . 172.33(12) ?
N1B C8B C9B N2B . . . . -64.90(18) ?
C9B N2B C10B C11B . . . . -156.11(14) ?
C12B N2B C10B C11B . . . . -31.23(17) ?
C12B N3B C11B C10B . . . . 12.09(19) ?
N2B C10B C11B N3B . . . . 12.0(2) ?
C11B N3B C12B N2B . . . . -31.79(17) ?
C11B N3B C12B C1B . . . 2_666 -154.80(14) ?
C9B N2B C12B N3B . . . . 165.42(12) ?
C10B N2B C12B N3B . . . . 39.77(15) ?
C9B N2B C12B C1B . . . 2_666 -71.32(16) ?
C10B N2B C12B C1B . . . 2_666 163.03(13) ?
