#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/11/2211115.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_2211115
loop_
_publ_author_name
'Hoong-Kun Fun'
'Shyamaprosad Goswami'
'Subrata Jana'
'Suchada Chantrapromma'
_publ_section_title
;
 A monoclinic polymorph of 4,6-diphenylpyrimidin-2-ylamine
;
_journal_coeditor_code           LH2210
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5332
_journal_page_last               o5334
_journal_paper_doi               10.1107/S160053680604390X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H13 N3'
_chemical_formula_moiety         'C16 H13 N3'
_chemical_formula_sum            'C16 H13 N3'
_chemical_formula_weight         247.29
_chemical_melting_point          407.5(5)
_chemical_name_common
;
4,6-Diphenyl-pyrimidin-2-yl-amine
;
_chemical_name_systematic
;
4,6-Diphenylpyrimidin-2-ylamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 123.413(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8775(6)
_cell_length_b                   7.3316(2)
_cell_length_c                   21.3634(7)
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.29
_cell_volume                     2468.06(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0882
_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)+(0.1711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2936
_reflns_number_gt                2205
_reflns_number_total             4351
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2210.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '407-408' was changed to '407.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '407-408' was changed to '407.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211115
_cod_database_fobs_code          2211115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N N1A 0.2788(2) -0.7130(5) -0.4030(2) 0.0159(9) Uani d . 1
N N2A 0.1968(3) -0.7276(5) -0.3479(2) 0.0172(9) Uani d . 1
N N3A 0.1332(3) -0.6949(6) -0.4749(2) 0.0225(10) Uani d . 1
C C1A 0.1897(3) -0.8169(6) -0.2191(3) 0.0208(11) Uani d . 1
H H1AA 0.1464 -0.8690 -0.2637 0.025 Uiso calc R 1
C C2A 0.1818(3) -0.8078(7) -0.1594(3) 0.0241(12) Uani d . 1
H H2AA 0.1334 -0.8546 -0.1638 0.029 Uiso calc R 1
C C3A 0.2452(3) -0.7293(7) -0.0917(3) 0.0242(12) Uani d . 1
H H3AA 0.2389 -0.7204 -0.0516 0.029 Uiso calc R 1
C C4A 0.3174(3) -0.6654(7) -0.0855(3) 0.0234(12) Uani d . 1
H H4AA 0.3608 -0.6159 -0.0403 0.028 Uiso calc R 1
C C5A 0.3262(3) -0.6737(6) -0.1459(3) 0.0190(11) Uani d . 1
H H5AA 0.3752 -0.6289 -0.1409 0.023 Uiso calc R 1
C C6A 0.2616(3) -0.7493(6) -0.2143(3) 0.0186(11) Uani d . 1
C C7A 0.2688(3) -0.7475(6) -0.2802(3) 0.0182(11) Uani d . 1
C C8A 0.3475(3) -0.7622(6) -0.2715(3) 0.0196(11) Uani d . 1
H H8AA 0.3966 -0.7857 -0.2249 0.024 Uiso calc R 1
C C9A 0.3502(3) -0.7406(6) -0.3351(3) 0.0172(11) Uani d . 1
C C10A 0.4312(3) -0.7388(6) -0.3298(2) 0.0160(11) Uani d . 1
C C11A 0.5050(3) -0.8158(6) -0.2692(3) 0.0185(11) Uani d . 1
H H11A 0.5027 -0.8740 -0.2317 0.022 Uiso calc R 1
C C12A 0.5814(3) -0.8074(6) -0.2636(3) 0.0222(12) Uani d . 1
H H12A 0.6298 -0.8580 -0.2223 0.027 Uiso calc R 1
C C13A 0.5860(3) -0.7237(7) -0.3196(3) 0.0239(12) Uani d . 1
H H13A 0.6371 -0.7192 -0.3165 0.029 Uiso calc R 1
C C14A 0.5130(3) -0.6467(7) -0.3805(3) 0.0228(12) Uani d . 1
H H14A 0.5158 -0.5893 -0.4179 0.027 Uiso calc R 1
C C15A 0.4366(3) -0.6540(6) -0.3863(3) 0.0197(11) Uani d . 1
H H15A 0.3883 -0.6027 -0.4277 0.024 Uiso calc R 1
C C16A 0.2062(3) -0.7136(6) -0.4059(3) 0.0173(11) Uani d . 1
N N1B 0.1241(3) -0.2879(5) -0.5519(2) 0.0200(10) Uani d . 1
N N2B 0.0423(2) -0.2672(5) -0.4965(2) 0.0168(9) Uani d . 1
N N3B -0.0180(3) -0.3430(6) -0.6204(3) 0.0224(11) Uani d . 1
C C1B 0.0336(3) -0.1414(6) -0.3728(3) 0.0206(12) Uani d . 1
H H1BA -0.0064 -0.0844 -0.4176 0.025 Uiso calc R 1
C C2B 0.0224(3) -0.1466(7) -0.3134(3) 0.0234(12) Uani d . 1
H H2BA -0.0253 -0.0934 -0.3187 0.028 Uiso calc R 1
C C3B 0.0821(3) -0.2306(7) -0.2469(3) 0.0246(12) Uani d . 1
H H3BA 0.0738 -0.2355 -0.2079 0.029 Uiso calc R 1
C C4B 0.1558(3) -0.3091(6) -0.2376(3) 0.0219(12) Uani d . 1
H H4BA 0.1965 -0.3646 -0.1926 0.026 Uiso calc R 1
C C5B 0.1658(3) -0.3014(6) -0.2967(3) 0.0201(11) Uani d . 1
H H5BA 0.2145 -0.3508 -0.2907 0.024 Uiso calc R 1
C C6B 0.1060(3) -0.2229(6) -0.3644(3) 0.0167(11) Uani d . 1
C C7B 0.1138(3) -0.2318(6) -0.4302(3) 0.0156(10) Uani d . 1
C C8B 0.1919(3) -0.2163(6) -0.4220(3) 0.0191(11) Uani d . 1
H H8BA 0.2409 -0.1872 -0.3760 0.023 Uiso calc R 1
C C9B 0.1941(3) -0.2459(6) -0.4853(3) 0.0167(11) Uani d . 1
C C10B 0.2750(3) -0.2381(6) -0.4824(3) 0.0185(11) Uani d . 1
C C11B 0.3488(3) -0.1546(6) -0.4233(3) 0.0199(11) Uani d . 1
H H11B 0.3481 -0.0987 -0.3845 0.024 Uiso calc R 1
C C12B 0.4228(3) -0.1553(7) -0.4226(3) 0.0201(11) Uani d . 1
H H12B 0.4713 -0.0999 -0.3831 0.024 Uiso calc R 1
C C13B 0.4254(3) -0.2359(7) -0.4790(3) 0.0252(12) Uani d . 1
H H13B 0.4753 -0.2351 -0.4779 0.030 Uiso calc R 1
C C14B 0.3529(3) -0.3194(7) -0.5382(3) 0.0263(13) Uani d . 1
H H14B 0.3544 -0.3752 -0.5765 0.032 Uiso calc R 1
C C15B 0.2784(3) -0.3190(7) -0.5399(3) 0.0213(12) Uani d . 1
H H15B 0.2299 -0.3734 -0.5800 0.026 Uiso calc R 1
C C16B 0.0502(3) -0.2966(6) -0.5553(3) 0.0183(11) Uani d . 1
H H1NA 0.079(4) -0.715(7) -0.486(3) 0.038(17) Uiso d . 1
H H2NA 0.136(4) -0.668(8) -0.514(4) 0.05(2) Uiso d . 1
H H1NB -0.060(3) -0.324(7) -0.626(3) 0.011(15) Uiso d . 1
H H2NB -0.012(3) -0.358(6) -0.655(3) 0.016(14) 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
_geom_angle_publ_flag
C16A N1A C9A 116.3(4) ?
C7A N2A C16A 115.5(4) ?
C16A N3A H1NA 125(3) ?
C16A N3A H2NA 119(4) ?
H1NA N3A H2NA 116(5) ?
C2A C1A C6A 121.1(5) ?
C2A C1A H1AA 119.4 ?
C6A C1A H1AA 119.4 ?
C1A C2A C3A 121.0(5) ?
C1A C2A H2AA 119.5 ?
C3A C2A H2AA 119.5 ?
C4A C3A C2A 118.6(5) ?
C4A C3A H3AA 120.7 ?
C2A C3A H3AA 120.7 ?
C3A C4A C5A 120.9(5) ?
C3A C4A H4AA 119.5 ?
C5A C4A H4AA 119.5 ?
C4A C5A C6A 120.3(5) ?
C4A C5A H5AA 119.9 ?
C6A C5A H5AA 119.9 ?
C1A C6A C5A 118.0(4) ?
C1A C6A C7A 121.8(4) ?
C5A C6A C7A 120.1(4) ?
N2A C7A C8A 121.6(4) ?
N2A C7A C6A 117.0(4) ?
C8A C7A C6A 121.3(4) ?
C7A C8A C9A 117.9(4) ?
C7A C8A H8AA 121.0 ?
C9A C8A H8AA 121.0 ?
N1A C9A C8A 120.9(5) ?
N1A C9A C10A 117.7(4) ?
C8A C9A C10A 121.3(4) ?
C11A C10A C15A 117.9(4) ?
C11A C10A C9A 122.1(4) ?
C15A C10A C9A 120.0(4) ?
C12A C11A C10A 121.5(4) ?
C12A C11A H11A 119.2 ?
C10A C11A H11A 119.2 ?
C11A C12A C13A 120.2(5) ?
C11A C12A H12A 119.9 ?
C13A C12A H12A 119.9 ?
C12A C13A C14A 119.0(5) ?
C12A C13A H13A 120.5 ?
C14A C13A H13A 120.5 ?
C15A C14A C13A 121.2(5) ?
C15A C14A H14A 119.4 ?
C13A C14A H14A 119.4 ?
C14A C15A C10A 120.3(5) ?
C14A C15A H15A 119.9 ?
C10A C15A H15A 119.9 ?
N1A C16A N2A 127.5(4) y
N1A C16A N3A 116.8(4) y
N2A C16A N3A 115.8(4) y
C9B N1B C16B 116.8(4) ?
C7B N2B C16B 116.7(4) ?
C16B N3B H1NB 117(4) ?
C16B N3B H2NB 117(4) ?
H1NB N3B H2NB 123(5) ?
C2B C1B C6B 119.6(5) ?
C2B C1B H1BA 120.2 ?
C6B C1B H1BA 120.2 ?
C3B C2B C1B 120.0(5) ?
C3B C2B H2BA 120.0 ?
C1B C2B H2BA 120.0 ?
C2B C3B C4B 120.7(4) ?
C2B C3B H3BA 119.7 ?
C4B C3B H3BA 119.7 ?
C5B C4B C3B 118.3(5) ?
C5B C4B H4BA 120.8 ?
C3B C4B H4BA 120.8 ?
C4B C5B C6B 122.2(5) ?
C4B C5B H5BA 118.9 ?
C6B C5B H5BA 118.9 ?
C5B C6B C1B 119.1(4) ?
C5B C6B C7B 121.4(4) ?
C1B C6B C7B 119.4(4) ?
N2B C7B C8B 122.0(4) ?
N2B C7B C6B 116.1(4) ?
C8B C7B C6B 121.7(4) ?
C7B C8B C9B 117.5(4) ?
C7B C8B H8BA 121.3 ?
C9B C8B H8BA 121.3 ?
N1B C9B C8B 121.9(4) ?
N1B C9B C10B 116.2(4) ?
C8B C9B C10B 121.9(4) ?
C15B C10B C11B 118.2(5) ?
C15B C10B C9B 119.2(4) ?
C11B C10B C9B 122.7(4) ?
C12B C11B C10B 120.2(4) ?
C12B C11B H11B 119.9 ?
C10B C11B H11B 119.9 ?
C13B C12B C11B 121.1(5) ?
C13B C12B H12B 119.5 ?
C11B C12B H12B 119.5 ?
C12B C13B C14B 119.7(5) ?
C12B C13B H13B 120.1 ?
C14B C13B H13B 120.1 ?
C15B C14B C13B 119.9(5) ?
C15B C14B H14B 120.1 ?
C13B C14B H14B 120.1 ?
C14B C15B C10B 121.0(5) ?
C14B C15B H15B 119.5 ?
C10B C15B H15B 119.5 ?
N3B C16B N1B 116.5(5) y
N3B C16B N2B 118.4(5) y
N1B C16B N2B 125.1(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C9A 1.344(6) y
N1A C16A 1.338(6) y
N2A C7A 1.341(6) y
N2A C16A 1.349(6) y
N3A C16A 1.362(6) y
N3A H1NA 0.93(6) ?
N3A H2NA 0.89(6) ?
C1A C2A 1.365(7) ?
C1A C6A 1.395(7) ?
C1A H1AA 0.9300 ?
C2A C3A 1.396(7) ?
C2A H2AA 0.9300 ?
C3A C4A 1.376(7) ?
C3A H3AA 0.9300 ?
C4A C5A 1.390(7) ?
C4A H4AA 0.9300 ?
C5A C6A 1.403(6) ?
C5A H5AA 0.9300 ?
C6A C7A 1.487(7) y
C7A C8A 1.396(7) y
C8A C9A 1.397(6) y
C8A H8AA 0.9300 ?
C9A C10A 1.470(7) y
C10A C11A 1.397(6) ?
C10A C15A 1.409(6) ?
C11A C12A 1.380(7) ?
C11A H11A 0.9300 ?
C12A C13A 1.390(7) ?
C12A H12A 0.9300 ?
C13A C14A 1.390(7) ?
C13A H13A 0.9300 ?
C14A C15A 1.380(7) ?
C14A H14A 0.9300 ?
C15A H15A 0.9300 ?
N1B C9B 1.340(6) y
N1B C16B 1.359(6) y
N2B C7B 1.339(6) y
N2B C16B 1.359(6) y
N3B C16B 1.317(6) y
N3B H1NB 0.75(5) ?
N3B H2NB 0.82(5) ?
C1B C2B 1.398(6) ?
C1B C6B 1.409(7) ?
C1B H1BA 0.9300 ?
C2B C3B 1.379(7) ?
C2B H2BA 0.9300 ?
C3B C4B 1.414(7) ?
C3B H3BA 0.9300 ?
C4B C5B 1.377(7) ?
C4B H4BA 0.9300 ?
C5B C6B 1.379(7) ?
C5B H5BA 0.9300 ?
C6B C7B 1.493(6) y
C7B C8B 1.390(7) y
C8B C9B 1.393(7) y
C8B H8BA 0.9300 ?
C9B C10B 1.494(7) y
C10B C15B 1.398(7) ?
C10B C11B 1.404(7) ?
C11B C12B 1.388(7) ?
C11B H11B 0.9300 ?
C12B C13B 1.368(7) ?
C12B H12B 0.9300 ?
C13B C14B 1.393(7) ?
C13B H13B 0.9300 ?
C14B C15B 1.387(7) ?
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
N3A H1NA N2B 3_544 0.93(8) 2.11(8) 3.033(8) 173(3) y
N3B H1NB N2A 3_544 0.75(7) 2.35(7) 3.099(9) 176(6) y
C15B H15B N1B 1_555 0.9313 2.46 2.789(9) 101 y
C1A H1AA Cg3 1_545 0.93 2.76 3.457(5) 132 y
C4A H4AA Cg5 4_545 0.93 2.94 3.543(6) 124 y
C11A H11A Cg4 2_644 0.93 2.94 3.736(5) 144 y
C12A H12A Cg1 2_644 0.93 3.16 3.932(5) 141 y
C15A H15A Cg5 1_555 0.93 2.84 3.528(5) 131 y
C4B H4BA Cg2 1_555 0.93 2.91 3.607(5) 133 y
C12B H12B Cg4 1_565 0.93 2.90 3.597(6) 133 y
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_publ_flag
C6A C1A C2A C3A 0.5(8) ?
C1A C2A C3A C4A -1.8(7) ?
C2A C3A C4A C5A 1.8(7) ?
C3A C4A C5A C6A -0.5(7) ?
C2A C1A C6A C5A 0.8(7) ?
C2A C1A C6A C7A -176.1(4) ?
C4A C5A C6A C1A -0.8(7) ?
C4A C5A C6A C7A 176.2(4) ?
C16A N2A C7A C8A -3.3(7) ?
C16A N2A C7A C6A 175.5(4) ?
C1A C6A C7A N2A 31.1(7) ?
C5A C6A C7A N2A -145.8(4) ?
C1A C6A C7A C8A -150.1(5) y
C5A C6A C7A C8A 33.0(7) ?
N2A C7A C8A C9A 5.2(7) ?
C6A C7A C8A C9A -173.5(4) ?
C16A N1A C9A C8A -2.1(6) ?
C16A N1A C9A C10A -179.3(4) ?
C7A C8A C9A N1A -2.4(7) ?
C7A C8A C9A C10A 174.8(4) ?
N1A C9A C10A C11A -161.2(4) ?
C8A C9A C10A C11A 21.6(7) ?
N1A C9A C10A C15A 20.2(6) ?
C8A C9A C10A C15A -157.0(4) y
C15A C10A C11A C12A 1.0(7) ?
C9A C10A C11A C12A -177.7(4) ?
C10A C11A C12A C13A -1.0(7) ?
C11A C12A C13A C14A 0.9(7) ?
C12A C13A C14A C15A -0.7(7) ?
C13A C14A C15A C10A 0.6(7) ?
C11A C10A C15A C14A -0.8(7) ?
C9A C10A C15A C14A 177.9(4) ?
C9A N1A C16A N2A 4.4(7) ?
C9A N1A C16A N3A -176.8(4) ?
C7A N2A C16A N1A -1.7(7) ?
C7A N2A C16A N3A 179.5(4) y
C6B C1B C2B C3B 0.3(7) ?
C1B C2B C3B C4B 1.1(8) ?
C2B C3B C4B C5B -0.7(7) ?
C3B C4B C5B C6B -1.1(7) ?
C4B C5B C6B C1B 2.5(7) ?
C4B C5B C6B C7B -174.0(4) ?
C2B C1B C6B C5B -2.0(7) ?
C2B C1B C6B C7B 174.5(4) ?
C16B N2B C7B C8B 3.3(6) ?
C16B N2B C7B C6B -172.6(4) ?
C5B C6B C7B N2B 137.7(5) ?
C1B C6B C7B N2B -38.8(6) ?
C5B C6B C7B C8B -38.2(7) ?
C1B C6B C7B C8B 145.3(5) y
N2B C7B C8B C9B -2.4(7) ?
C6B C7B C8B C9B 173.2(4) ?
C16B N1B C9B C8B 1.4(7) ?
C16B N1B C9B C10B 179.6(4) ?
C7B C8B C9B N1B -0.1(7) ?
C7B C8B C9B C10B -178.1(4) ?
N1B C9B C10B C15B -16.7(6) ?
C8B C9B C10B C15B 161.5(4) y
N1B C9B C10B C11B 164.2(4) ?
C8B C9B C10B C11B -17.6(7) ?
C15B C10B C11B C12B -0.6(7) ?
C9B C10B C11B C12B 178.5(4) ?
C10B C11B C12B C13B 0.2(7) ?
C11B C12B C13B C14B -0.1(8) ?
C12B C13B C14B C15B 0.5(8) ?
C13B C14B C15B C10B -0.9(7) ?
C11B C10B C15B C14B 1.0(7) ?
C9B C10B C15B C14B -178.2(4) ?
C9B N1B C16B N3B -178.2(4) ?
C9B N1B C16B N2B -0.4(7) ?
C7B N2B C16B N3B 175.8(4) y
C7B N2B C16B N1B -1.8(7) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 537970
