#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/00/2230035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230035
loop_
_publ_author_name
'Li, Zhao'
'Tian, Chong'
'Nie, Wanli'
'Borzov, Maxim V.'
_publ_section_title
;
 2-{(E)-N-[2-(1H-Inden-3-yl)ethyl]iminomethyl}-1H-imidazole
;
_journal_coeditor_code           IM2276
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1165
_journal_page_last               o1166
_journal_paper_doi               10.1107/S1600536811013286
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H15 N3'
_chemical_formula_moiety         'C15 H15 N3'
_chemical_formula_sum            'C15 H15 N3'
_chemical_formula_weight         237.30
_chemical_name_systematic
;
2-{(E)-N-[2-(1H-Inden-3-yl)ethyl]iminomethyl}-1H-
imidazole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.8827(5)
_cell_length_b                   8.3326(7)
_cell_length_c                   51.909(4)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.44
_cell_volume                     2544.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            13315
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2328
_reflns_number_total             2939
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2276.cif
_cod_data_source_block           I
_cod_database_code               2230035
_cod_database_fobs_code          2230035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.6784(5) 0.2550(3) 0.62194(4) 0.0481(6) Uani d . 1 . .
H H1A 0.616(7) 0.334(5) 0.6273(7) 0.092(15) Uiso d . 1 . .
N N2A 0.9145(4) 0.0506(3) 0.61856(4) 0.0490(6) Uani d . 1 . .
N N3A 0.9748(5) 0.3849(3) 0.66146(4) 0.0510(6) Uani d . 1 . .
C C1A 0.8760(5) 0.1896(3) 0.63011(5) 0.0439(7) Uani d . 1 . .
C C2A 0.5871(6) 0.1520(4) 0.60450(5) 0.0549(8) Uani d . 1 . .
H H2A 0.4512 0.1645 0.5956 0.066 Uiso calc R 1 . .
C C3A 0.7330(5) 0.0284(4) 0.60277(5) 0.0534(8) Uani d . 1 . .
H H3A 0.7125 -0.0604 0.5922 0.064 Uiso calc R 1 . .
C C4A 1.0258(5) 0.2616(4) 0.64897(5) 0.0478(7) Uani d . 1 . .
H H4A 1.1664 0.2141 0.6519 0.057 Uiso calc R 1 . .
C C5A 1.1416(6) 0.4457(4) 0.67957(5) 0.0556(8) Uani d . 1 . .
H H5AA 1.1685 0.5587 0.6762 0.067 Uiso calc R 1 . .
H H5AB 1.2841 0.3889 0.6772 0.067 Uiso calc R 1 . .
C C6A 1.0601(5) 0.4243(4) 0.70698(5) 0.0510(8) Uani d . 1 . .
H H6AA 0.9112 0.4731 0.7086 0.061 Uiso calc R 1 . .
H H6AB 1.0437 0.3105 0.7104 0.061 Uiso calc R 1 . .
C C7A 1.2152(5) 0.4959(3) 0.72690(5) 0.0407(6) Uani d . 1 . .
C C8A 1.4034(5) 0.5814(4) 0.72351(5) 0.0518(7) Uani d . 1 . .
H H8A 1.4662 0.6050 0.7075 0.062 Uiso calc R 1 . .
C C9A 1.5019(6) 0.6351(4) 0.74873(7) 0.0600(8) Uani d . 1 . .
H H9AA 1.6560 0.5959 0.7509 0.072 Uiso calc R 1 . .
H H9AB 1.5016 0.7512 0.7501 0.072 Uiso calc R 1 . .
C C10A 1.3448(5) 0.5610(3) 0.76792(5) 0.0463(7) Uani d . 1 . .
C C11A 1.1729(5) 0.4801(3) 0.75462(5) 0.0393(6) Uani d . 1 . .
C C12A 1.0062(5) 0.3973(3) 0.76790(5) 0.0500(7) Uani d . 1 . .
H H12A 0.8936 0.3419 0.7590 0.060 Uiso calc R 1 . .
C C13A 1.0092(7) 0.3980(4) 0.79442(5) 0.0621(9) Uani d . 1 . .
H H13A 0.8967 0.3441 0.8036 0.074 Uiso calc R 1 . .
C C14A 1.1783(7) 0.4783(5) 0.80745(6) 0.0680(10) Uani d . 1 . .
H H14A 1.1796 0.4766 0.8254 0.082 Uiso calc R 1 . .
C C15A 1.3455(7) 0.5612(4) 0.79457(6) 0.0654(10) Uani d . 1 . .
H H15A 1.4572 0.6164 0.8036 0.078 Uiso calc R 1 . .
N N1B 0.2511(4) 0.7865(3) 0.62860(4) 0.0468(6) Uani d . 1 . .
H H1B 0.143(6) 0.860(4) 0.6239(6) 0.071(11) Uiso d . 1 . .
N N2B 0.4626(4) 0.5689(3) 0.62951(4) 0.0510(6) Uani d . 1 . .
N N3B -0.0309(5) 0.6341(3) 0.59023(4) 0.0513(6) Uani d . 1 . .
C C1B 0.2802(5) 0.6370(4) 0.61924(5) 0.0443(7) Uani d . 1 . .
C C2B 0.4232(5) 0.8149(4) 0.64549(5) 0.0541(8) Uani d . 1 . .
H H2B 0.4474 0.9081 0.6549 0.065 Uiso calc R 1 . .
C C3B 0.5514(5) 0.6812(4) 0.64584(5) 0.0527(8) Uani d . 1 . .
H H3B 0.6816 0.6673 0.6557 0.063 Uiso calc R 1 . .
C C4B 0.1292(5) 0.5614(4) 0.60103(5) 0.0473(7) Uani d . 1 . .
H H4B 0.1518 0.4536 0.5971 0.057 Uiso calc R 1 . .
C C5B -0.1762(6) 0.5435(4) 0.57281(5) 0.0577(8) Uani d . 1 . .
H H5BA -0.3337 0.5575 0.5778 0.069 Uiso calc R 1 . .
H H5BB -0.1399 0.4302 0.5741 0.069 Uiso calc R 1 . .
C C6B -0.1461(5) 0.5976(4) 0.54526(5) 0.0497(7) Uani d . 1 . .
H H6BA -0.1654 0.7131 0.5444 0.060 Uiso calc R 1 . .
H H6BB 0.0077 0.5731 0.5398 0.060 Uiso calc R 1 . .
C C7B -0.3092(5) 0.5204(3) 0.52707(5) 0.0414(6) Uani d . 1 . .
C C8B -0.4903(5) 0.4293(4) 0.53233(5) 0.0529(7) Uani d . 1 . .
H H8B -0.5359 0.4018 0.5489 0.063 Uiso calc R 1 . .
C C9B -0.6111(5) 0.3769(4) 0.50844(6) 0.0560(8) Uani d . 1 . .
H H9BA -0.6134 0.2609 0.5070 0.067 Uiso calc R 1 . .
H H9BB -0.7658 0.4170 0.5081 0.067 Uiso calc R 1 . .
C C10B -0.4709(5) 0.4507(3) 0.48763(5) 0.0459(7) Uani d . 1 . .
C C11B -0.2911(4) 0.5363(3) 0.49889(5) 0.0388(6) Uani d . 1 . .
C C12B -0.1338(5) 0.6134(4) 0.48353(5) 0.0507(7) Uani d . 1 . .
H H12B -0.0144 0.6706 0.4908 0.061 Uiso calc R 1 . .
C C13B -0.1569(6) 0.6040(4) 0.45713(6) 0.0631(9) Uani d . 1 . .
H H13B -0.0517 0.6558 0.4467 0.076 Uiso calc R 1 . .
C C14B -0.3317(6) 0.5201(4) 0.44599(6) 0.0642(9) Uani d . 1 . .
H H14B -0.3437 0.5154 0.4281 0.077 Uiso calc R 1 . .
C C15B -0.4900(6) 0.4426(4) 0.46121(6) 0.0578(8) Uani d . 1 . .
H H15B -0.6085 0.3854 0.4537 0.069 Uiso calc R 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
C1A N1A C2A . . 107.1(3) ?
C1A N1A H1A . . 128(3) ?
C2A N1A H1A . . 124(3) ?
C1A N2A C3A . . 104.9(3) ?
C4A N3A C5A . . 117.4(3) ?
N2A C1A N1A . . 111.0(3) ?
N2A C1A C4A . . 124.4(3) ?
N1A C1A C4A . . 124.7(3) ?
C3A C2A N1A . . 106.0(3) ?
C3A C2A H2A . . 127.0 ?
N1A C2A H2A . . 127.0 ?
C2A C3A N2A . . 110.9(3) ?
C2A C3A H3A . . 124.5 ?
N2A C3A H3A . . 124.5 ?
N3A C4A C1A . . 123.0(3) ?
N3A C4A H4A . . 118.5 ?
C1A C4A H4A . . 118.5 ?
N3A C5A C6A . . 110.7(2) ?
N3A C5A H5AA . . 109.5 ?
C6A C5A H5AA . . 109.5 ?
N3A C5A H5AB . . 109.5 ?
C6A C5A H5AB . . 109.5 ?
H5AA C5A H5AB . . 108.1 ?
C7A C6A C5A . . 114.1(2) ?
C7A C6A H6AA . . 108.7 ?
C5A C6A H6AA . . 108.7 ?
C7A C6A H6AB . . 108.7 ?
C5A C6A H6AB . . 108.7 ?
H6AA C6A H6AB . . 107.6 ?
C8A C7A C11A . . 108.6(3) ?
C8A C7A C6A . . 128.9(3) ?
C11A C7A C6A . . 122.5(2) ?
C7A C8A C9A . . 111.5(3) ?
C7A C8A H8A . . 124.3 ?
C9A C8A H8A . . 124.3 ?
C10A C9A C8A . . 102.7(3) ?
C10A C9A H9AA . . 111.2 ?
C8A C9A H9AA . . 111.2 ?
C10A C9A H9AB . . 111.2 ?
C8A C9A H9AB . . 111.2 ?
H9AA C9A H9AB . . 109.1 ?
C15A C10A C11A . . 119.8(3) ?
C15A C10A C9A . . 131.7(3) ?
C11A C10A C9A . . 108.5(2) ?
C12A C11A C10A . . 120.5(2) ?
C12A C11A C7A . . 130.8(3) ?
C10A C11A C7A . . 108.6(2) ?
C13A C12A C11A . . 119.2(3) ?
C13A C12A H12A . . 120.4 ?
C11A C12A H12A . . 120.4 ?
C14A C13A C12A . . 120.2(3) ?
C14A C13A H13A . . 119.9 ?
C12A C13A H13A . . 119.9 ?
C15A C14A C13A . . 121.5(3) ?
C15A C14A H14A . . 119.3 ?
C13A C14A H14A . . 119.3 ?
C14A C15A C10A . . 118.9(3) ?
C14A C15A H15A . . 120.5 ?
C10A C15A H15A . . 120.5 ?
C1B N1B C2B . . 107.4(3) ?
C1B N1B H1B . . 128(2) ?
C2B N1B H1B . . 125(2) ?
C1B N2B C3B . . 105.4(3) ?
C4B N3B C5B . . 118.0(3) ?
N2B C1B N1B . . 110.6(3) ?
N2B C1B C4B . . 125.1(3) ?
N1B C1B C4B . . 124.2(3) ?
C3B C2B N1B . . 106.4(3) ?
C3B C2B H2B . . 126.8 ?
N1B C2B H2B . . 126.8 ?
C2B C3B N2B . . 110.1(3) ?
C2B C3B H3B . . 124.9 ?
N2B C3B H3B . . 124.9 ?
N3B C4B C1B . . 123.0(3) ?
N3B C4B H4B . . 118.5 ?
C1B C4B H4B . . 118.5 ?
N3B C5B C6B . . 111.4(3) ?
N3B C5B H5BA . . 109.4 ?
C6B C5B H5BA . . 109.4 ?
N3B C5B H5BB . . 109.4 ?
C6B C5B H5BB . . 109.4 ?
H5BA C5B H5BB . . 108.0 ?
C7B C6B C5B . . 113.3(3) ?
C7B C6B H6BA . . 108.9 ?
C5B C6B H6BA . . 108.9 ?
C7B C6B H6BB . . 108.9 ?
C5B C6B H6BB . . 108.9 ?
H6BA C6B H6BB . . 107.7 ?
C8B C7B C11B . . 108.2(2) ?
C8B C7B C6B . . 128.9(2) ?
C11B C7B C6B . . 122.9(2) ?
C7B C8B C9B . . 112.0(3) ?
C7B C8B H8B . . 124.0 ?
C9B C8B H8B . . 124.0 ?
C10B C9B C8B . . 102.6(2) ?
C10B C9B H9BA . . 111.2 ?
C8B C9B H9BA . . 111.2 ?
C10B C9B H9BB . . 111.2 ?
C8B C9B H9BB . . 111.2 ?
H9BA C9B H9BB . . 109.2 ?
C15B C10B C11B . . 120.1(3) ?
C15B C10B C9B . . 131.0(3) ?
C11B C10B C9B . . 108.9(2) ?
C12B C11B C10B . . 120.1(2) ?
C12B C11B C7B . . 131.6(3) ?
C10B C11B C7B . . 108.3(2) ?
C13B C12B C11B . . 118.8(3) ?
C13B C12B H12B . . 120.6 ?
C11B C12B H12B . . 120.6 ?
C14B C13B C12B . . 121.5(3) ?
C14B C13B H13B . . 119.3 ?
C12B C13B H13B . . 119.3 ?
C13B C14B C15B . . 120.2(3) ?
C13B C14B H14B . . 119.9 ?
C15B C14B H14B . . 119.9 ?
C10B C15B C14B . . 119.4(3) ?
C10B C15B H15B . . 120.3 ?
C14B C15B H15B . . 120.3 ?
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 C1A . 1.352(4) ?
N1A C2A . 1.358(4) ?
N1A H1A . 0.80(4) ?
N2A C1A . 1.324(4) ?
N2A C3A . 1.359(4) ?
N3A C4A . 1.251(3) ?
N3A C5A . 1.451(4) ?
C1A C4A . 1.448(4) ?
C2A C3A . 1.344(4) ?
C2A H2A . 0.9300 ?
C3A H3A . 0.9300 ?
C4A H4A . 0.9300 ?
C5A C6A . 1.512(4) ?
C5A H5AA . 0.9700 ?
C5A H5AB . 0.9700 ?
C6A C7A . 1.502(4) ?
C6A H6AA . 0.9700 ?
C6A H6AB . 0.9700 ?
C7A C8A . 1.328(4) ?
C7A C11A . 1.466(3) ?
C8A C9A . 1.500(4) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.492(5) ?
C9A H9AA . 0.9700 ?
C9A H9AB . 0.9700 ?
C10A C15A . 1.383(4) ?
C10A C11A . 1.397(4) ?
C11A C12A . 1.383(4) ?
C12A C13A . 1.377(4) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.377(5) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.375(5) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
N1B C1B . 1.348(4) ?
N1B C2B . 1.360(4) ?
N1B H1B . 0.92(4) ?
N2B C1B . 1.326(4) ?
N2B C3B . 1.366(4) ?
N3B C4B . 1.253(4) ?
N3B C5B . 1.456(4) ?
C1B C4B . 1.442(4) ?
C2B C3B . 1.345(4) ?
C2B H2B . 0.9300 ?
C3B H3B . 0.9300 ?
C4B H4B . 0.9300 ?
C5B C6B . 1.510(4) ?
C5B H5BA . 0.9700 ?
C5B H5BB . 0.9700 ?
C6B C7B . 1.492(4) ?
C6B H6BA . 0.9700 ?
C6B H6BB . 0.9700 ?
C7B C8B . 1.336(4) ?
C7B C11B . 1.473(3) ?
C8B C9B . 1.495(4) ?
C8B H8B . 0.9300 ?
C9B C10B . 1.491(4) ?
C9B H9BA . 0.9700 ?
C9B H9BB . 0.9700 ?
C10B C15B . 1.377(4) ?
C10B C11B . 1.403(4) ?
C11B C12B . 1.380(4) ?
C12B C13B . 1.379(4) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.371(5) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.382(5) ?
C14B H14B . 0.9300 ?
C15B H15B . 0.9300 ?
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
_geom_hbond_publ_flag
N1A H1A N2B . 0.80(4) 2.16(4) 2.935(4) 162(4) yes
N1B H1B N2A 1_465 0.92(4) 2.10(4) 3.006(4) 170(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A N2A C1A N1A . . . . -0.4(3) ?
C3A N2A C1A C4A . . . . 179.5(3) ?
C2A N1A C1A N2A . . . . 0.3(3) ?
C2A N1A C1A C4A . . . . -179.6(3) ?
C1A N1A C2A C3A . . . . -0.1(3) ?
N1A C2A C3A N2A . . . . -0.2(3) ?
C1A N2A C3A C2A . . . . 0.4(3) ?
C5A N3A C4A C1A . . . . -179.3(2) ?
N2A C1A C4A N3A . . . . -172.7(3) ?
N1A C1A C4A N3A . . . . 7.3(4) ?
C4A N3A C5A C6A . . . . -111.5(3) ?
N3A C5A C6A C7A . . . . -175.5(3) ?
C5A C6A C7A C8A . . . . 4.2(5) ?
C5A C6A C7A C11A . . . . -176.5(3) ?
C11A C7A C8A C9A . . . . -1.6(3) ?
C6A C7A C8A C9A . . . . 177.8(3) ?
C7A C8A C9A C10A . . . . 2.2(3) ?
C8A C9A C10A C15A . . . . 178.0(3) ?
C8A C9A C10A C11A . . . . -2.0(3) ?
C15A C10A C11A C12A . . . . -1.4(4) ?
C9A C10A C11A C12A . . . . 178.6(3) ?
C15A C10A C11A C7A . . . . -178.8(3) ?
C9A C10A C11A C7A . . . . 1.2(3) ?
C8A C7A C11A C12A . . . . -176.8(3) ?
C6A C7A C11A C12A . . . . 3.8(5) ?
C8A C7A C11A C10A . . . . 0.2(3) ?
C6A C7A C11A C10A . . . . -179.2(3) ?
C10A C11A C12A C13A . . . . 1.2(4) ?
C7A C11A C12A C13A . . . . 177.9(3) ?
C11A C12A C13A C14A . . . . -0.9(5) ?
C12A C13A C14A C15A . . . . 0.9(5) ?
C13A C14A C15A C10A . . . . -1.1(5) ?
C11A C10A C15A C14A . . . . 1.3(5) ?
C9A C10A C15A C14A . . . . -178.7(3) ?
C3B N2B C1B N1B . . . . -0.4(3) ?
C3B N2B C1B C4B . . . . -178.9(3) ?
C2B N1B C1B N2B . . . . 0.2(3) ?
C2B N1B C1B C4B . . . . 178.8(3) ?
C1B N1B C2B C3B . . . . 0.0(3) ?
N1B C2B C3B N2B . . . . -0.2(3) ?
C1B N2B C3B C2B . . . . 0.4(3) ?
C5B N3B C4B C1B . . . . -178.1(3) ?
N2B C1B C4B N3B . . . . -174.1(3) ?
N1B C1B C4B N3B . . . . 7.5(4) ?
C4B N3B C5B C6B . . . . -112.1(3) ?
N3B C5B C6B C7B . . . . -173.8(3) ?
C5B C6B C7B C8B . . . . 9.4(5) ?
C5B C6B C7B C11B . . . . -170.9(3) ?
C11B C7B C8B C9B . . . . -0.4(3) ?
C6B C7B C8B C9B . . . . 179.3(3) ?
C7B C8B C9B C10B . . . . 0.5(3) ?
C8B C9B C10B C15B . . . . 177.8(3) ?
C8B C9B C10B C11B . . . . -0.3(3) ?
C15B C10B C11B C12B . . . . 0.4(4) ?
C9B C10B C11B C12B . . . . 178.8(3) ?
C15B C10B C11B C7B . . . . -178.3(3) ?
C9B C10B C11B C7B . . . . 0.1(3) ?
C8B C7B C11B C12B . . . . -178.2(3) ?
C6B C7B C11B C12B . . . . 2.0(5) ?
C8B C7B C11B C10B . . . . 0.2(3) ?
C6B C7B C11B C10B . . . . -179.6(3) ?
C10B C11B C12B C13B . . . . -0.1(4) ?
C7B C11B C12B C13B . . . . 178.1(3) ?
C11B C12B C13B C14B . . . . -0.1(5) ?
C12B C13B C14B C15B . . . . 0.1(5) ?
C11B C10B C15B C14B . . . . -0.4(4) ?
C9B C10B C15B C14B . . . . -178.3(3) ?
C13B C14B C15B C10B . . . . 0.1(5) ?
