#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/64/2016449.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_2016449
loop_
_publ_author_name
' Dan Jin'
' Zhao-Fu Dai'
' De-Chun Zhang'
_publ_section_title
;
 4-[2-(3-Methoxyphenyl)ethenyl]-N-methylpyridinium
 tetraphenylborate
;
_journal_coeditor_code           SK3171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o50
_journal_page_last               o52
_journal_paper_doi               10.1107/S0108270107065286
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H16 N O +, C24 H20 B -'
_chemical_formula_moiety         'C15 H16 N O +, C24 H20 B -'
_chemical_formula_sum            'C39 H36 B N O'
_chemical_formula_weight         545.50
_chemical_melting_point          462.5(5)
_chemical_name_systematic
;
4-[2-(3-Methoxyphenyl)ethenyl]-N-methylpyridinium tetraphenylborate
;
_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                 100.106(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8417(18)
_cell_length_b                   10.8158(16)
_cell_length_c                   21.790(4)
_cell_measurement_reflns_used    8586
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2979.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28897
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Rigaku, 1999; Jacobson, 1998)'
_exptl_crystal_colour            brown--yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.167
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0691
_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)+(0.0476P)²+0.7775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                4141
_reflns_number_total             5440
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            sk3171.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '462-463' was changed to '462.5(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 '462-463' was changed to '462.5(5)' -
the average value was taken and precision was estimated.

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               2016449
_cod_database_fobs_code          2016449
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
O O1 0.05812(16) 1.08994(17) 0.60432(9) 0.0618(6) Uani d . 1
N N1 0.27962(15) 0.26132(18) 0.65459(9) 0.0401(5) Uani d . 1
C C1 0.31075(19) 0.3168(2) 0.60569(12) 0.0424(6) Uani d . 1
H H1 0.3560 0.2739 0.5829 0.051 Uiso calc R 1
C C2 0.27846(19) 0.4337(2) 0.58832(12) 0.0429(6) Uani d . 1
H H2 0.3007 0.4704 0.5532 0.051 Uiso calc R 1
C C3 0.21362(18) 0.4999(2) 0.62111(11) 0.0394(6) Uani d . 1
C C4 0.1797(2) 0.4378(2) 0.66999(12) 0.0447(6) Uani d . 1
H H4 0.1323 0.4775 0.6926 0.054 Uiso calc R 1
C C5 0.2135(2) 0.3204(2) 0.68599(12) 0.0453(6) Uani d . 1
H H5 0.1899 0.2801 0.7198 0.054 Uiso calc R 1
C C6 0.18382(19) 0.6291(2) 0.60871(12) 0.0420(6) Uani d . 1
H H6 0.1325 0.6640 0.6301 0.050 Uiso calc R 1
C C7 0.22426(19) 0.7003(2) 0.56937(12) 0.0431(6) Uani d . 1
H H7 0.2736 0.6620 0.5477 0.052 Uiso calc R 1
C C8 0.20200(18) 0.8311(2) 0.55529(11) 0.0388(6) Uani d . 1
C C9 0.1391(2) 0.9033(2) 0.58685(11) 0.0434(6) Uani d . 1
H H9 0.1108 0.8692 0.6206 0.052 Uiso calc R 1
C C10 0.1176(2) 1.0249(2) 0.56921(12) 0.0425(6) Uani d . 1
C C11 0.1585(2) 1.0756(2) 0.52016(11) 0.0432(6) Uani d . 1
H H11 0.1430 1.1587 0.5077 0.052 Uiso calc R 1
C C12 0.2219(2) 1.0039(2) 0.48977(12) 0.0475(7) Uani d . 1
H H12 0.2505 1.0384 0.4562 0.057 Uiso calc R 1
C C13 0.2445(2) 0.8836(2) 0.50694(12) 0.0449(6) Uani d . 1
H H13 0.2894 0.8360 0.4858 0.054 Uiso calc R 1
C C14 0.3220(2) 0.1382(3) 0.67540(14) 0.0585(8) Uani d . 1
H H14A 0.3913 0.1478 0.7021 0.088 Uiso calc R 1
H H14B 0.3294 0.0879 0.6390 0.088 Uiso calc R 1
H H14C 0.2733 0.0972 0.6989 0.088 Uiso calc R 1
C C15 0.0133(2) 1.2038(2) 0.57972(14) 0.0533(7) Uani d . 1
H H15A 0.0701 1.2624 0.5759 0.080 Uiso calc R 1
H H15B -0.0312 1.2381 0.6078 0.080 Uiso calc R 1
H H15C -0.0298 1.1895 0.5386 0.080 Uiso calc R 1
C C16 0.60673(17) 0.3849(2) 0.71217(11) 0.0330(5) Uani d . 1
C C17 0.51700(18) 0.4612(2) 0.70113(12) 0.0392(6) Uani d . 1
H H17 0.5021 0.5054 0.6629 0.047 Uiso calc R 1
C C18 0.44897(19) 0.4748(2) 0.74369(13) 0.0458(6) Uani d . 1
H H18 0.3905 0.5297 0.7349 0.055 Uiso calc R 1
C C19 0.4662(2) 0.4087(2) 0.79871(13) 0.0475(7) Uani d . 1
H H19 0.4189 0.4159 0.8275 0.057 Uiso calc R 1
C C20 0.5528(2) 0.3323(2) 0.81124(12) 0.0484(7) Uani d . 1
H H20 0.5656 0.2865 0.8490 0.058 Uiso calc R 1
C C21 0.6215(2) 0.3218(2) 0.76915(11) 0.0404(6) Uani d . 1
H H21 0.6814 0.2694 0.7794 0.048 Uiso calc R 1
C C22 0.78510(17) 0.2787(2) 0.68835(11) 0.0339(5) Uani d . 1
C C23 0.86382(18) 0.3287(2) 0.73445(11) 0.0402(6) Uani d . 1
H H23 0.8549 0.4106 0.7483 0.048 Uiso calc R 1
C C24 0.95351(19) 0.2646(2) 0.76065(12) 0.0457(6) Uani d . 1
H H24 1.0048 0.3034 0.7913 0.055 Uiso calc R 1
C C25 0.9693(2) 0.1457(3) 0.74284(12) 0.0467(7) Uani d . 1
H H25 1.0305 0.1010 0.7613 0.056 Uiso calc R 1
C C26 0.8942(2) 0.0919(2) 0.69751(12) 0.0465(7) Uani d . 1
H H26 0.9042 0.0098 0.6841 0.056 Uiso calc R 1
C C27 0.80436(19) 0.1573(2) 0.67142(11) 0.0393(6) Uani d . 1
H H27 0.7536 0.1178 0.6407 0.047 Uiso calc R 1
C C28 0.73423(18) 0.4957(2) 0.63876(11) 0.0356(5) Uani d . 1
C C29 0.8111(2) 0.4889(2) 0.60010(12) 0.0471(7) Uani d . 1
H H29 0.8271 0.4102 0.5847 0.057 Uiso calc R 1
C C30 0.8646(2) 0.5914(3) 0.58335(13) 0.0553(8) Uani d . 1
H H30 0.9163 0.5821 0.5574 0.066 Uiso calc R 1
C C31 0.8424(2) 0.7068(3) 0.60452(13) 0.0541(7) Uani d . 1
H H31 0.8794 0.7775 0.5938 0.065 Uiso calc R 1
C C32 0.7665(2) 0.7186(2) 0.64122(13) 0.0494(7) Uani d . 1
H H32 0.7499 0.7980 0.6555 0.059 Uiso calc R 1
C C33 0.71368(19) 0.6147(2) 0.65773(11) 0.0399(6) Uani d . 1
H H33 0.6613 0.6255 0.6831 0.048 Uiso calc R 1
C C34 0.60617(17) 0.3031(2) 0.59896(11) 0.0333(5) Uani d . 1
C C35 0.57591(19) 0.3631(2) 0.54181(11) 0.0382(6) Uani d . 1
H H35 0.6023 0.4439 0.5368 0.046 Uiso calc R 1
C C36 0.5087(2) 0.3093(2) 0.49193(12) 0.0455(6) Uani d . 1
H H36 0.4890 0.3542 0.4542 0.055 Uiso calc R 1
C C37 0.47069(19) 0.1917(2) 0.49700(12) 0.0457(7) Uani d . 1
H H37 0.4268 0.1537 0.4625 0.055 Uiso calc R 1
C C38 0.49710(19) 0.1296(2) 0.55270(12) 0.0421(6) Uani d . 1
H H38 0.4707 0.0485 0.5570 0.051 Uiso calc R 1
C C39 0.56214(18) 0.1851(2) 0.60260(11) 0.0363(6) Uani d . 1
H H39 0.5776 0.1414 0.6409 0.044 Uiso calc R 1
B B1 0.6824(2) 0.3658(2) 0.65958(12) 0.0328(6) Uani 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'
B B 0.0013 0.0007 '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_publ_flag
C10 O1 C15 117.6(2) y
C5 N1 C1 119.6(2) y
C5 N1 C14 120.3(2) y
C1 N1 C14 120.0(2) y
N1 C1 C2 121.1(2) ?
N1 C1 H1 119.5 ?
C2 C1 H1 119.5 ?
C1 C2 C3 121.1(2) ?
C1 C2 H2 119.5 ?
C3 C2 H2 119.5 ?
C2 C3 C4 116.2(2) ?
C2 C3 C6 124.0(2) ?
C4 C3 C6 119.7(2) ?
C5 C4 C3 121.0(2) ?
C5 C4 H4 119.5 ?
C3 C4 H4 119.5 ?
N1 C5 C4 120.9(2) ?
N1 C5 H5 119.6 ?
C4 C5 H5 119.6 ?
C7 C6 C3 123.8(2) y
C7 C6 H6 118.1 ?
C3 C6 H6 118.1 ?
C6 C7 C8 127.8(2) y
C6 C7 H7 116.1 ?
C8 C7 H7 116.1 ?
C9 C8 C13 119.1(2) ?
C9 C8 C7 123.2(2) ?
C13 C8 C7 117.7(2) ?
C10 C9 C8 120.1(2) ?
C10 C9 H9 120.0 ?
C8 C9 H9 120.0 ?
O1 C10 C11 123.6(2) y
O1 C10 C9 115.9(2) y
C11 C10 C9 120.4(2) ?
C12 C11 C10 119.0(2) ?
C12 C11 H11 120.5 ?
C10 C11 H11 120.5 ?
C13 C12 C11 121.3(2) ?
C13 C12 H12 119.4 ?
C11 C12 H12 119.4 ?
C12 C13 C8 120.1(2) ?
C12 C13 H13 120.0 ?
C8 C13 H13 120.0 ?
N1 C14 H14A 109.5 ?
N1 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
N1 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
O1 C15 H15A 109.5 ?
O1 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
O1 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C21 C16 C17 114.7(2) ?
C21 C16 B1 123.6(2) ?
C17 C16 B1 121.6(2) ?
C18 C17 C16 122.8(2) ?
C18 C17 H17 118.6 ?
C16 C17 H17 118.6 ?
C19 C18 C17 120.1(2) ?
C19 C18 H18 119.9 ?
C17 C18 H18 119.9 ?
C20 C19 C18 119.0(2) ?
C20 C19 H19 120.5 ?
C18 C19 H19 120.5 ?
C19 C20 C21 120.4(2) ?
C19 C20 H20 119.8 ?
C21 C20 H20 119.8 ?
C20 C21 C16 123.0(2) ?
C20 C21 H21 118.5 ?
C16 C21 H21 118.5 ?
C27 C22 C23 114.3(2) ?
C27 C22 B1 127.0(2) ?
C23 C22 B1 118.6(2) ?
C24 C23 C22 123.2(2) ?
C24 C23 H23 118.4 ?
C22 C23 H23 118.4 ?
C25 C24 C23 120.6(3) ?
C25 C24 H24 119.7 ?
C23 C24 H24 119.7 ?
C24 C25 C26 118.6(2) ?
C24 C25 H25 120.7 ?
C26 C25 H25 120.7 ?
C25 C26 C27 120.3(2) ?
C25 C26 H26 119.8 ?
C27 C26 H26 119.8 ?
C26 C27 C22 122.9(2) ?
C26 C27 H27 118.5 ?
C22 C27 H27 118.5 ?
C33 C28 C29 114.6(2) ?
C33 C28 B1 126.8(2) ?
C29 C28 B1 118.6(2) ?
C30 C29 C28 123.2(3) ?
C30 C29 H29 118.4 ?
C28 C29 H29 118.4 ?
C31 C30 C29 119.7(3) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C32 C31 C30 119.2(2) ?
C32 C31 H31 120.4 ?
C30 C31 H31 120.4 ?
C31 C32 C33 120.3(3) ?
C31 C32 H32 119.8 ?
C33 C32 H32 119.8 ?
C28 C33 C32 122.9(2) ?
C28 C33 H33 118.5 ?
C32 C33 H33 118.5 ?
C35 C34 C39 114.9(2) ?
C35 C34 B1 123.9(2) ?
C39 C34 B1 121.2(2) ?
C36 C35 C34 122.7(2) ?
C36 C35 H35 118.7 ?
C34 C35 H35 118.7 ?
C37 C36 C35 120.3(2) ?
C37 C36 H36 119.8 ?
C35 C36 H36 119.8 ?
C36 C37 C38 119.1(2) ?
C36 C37 H37 120.4 ?
C38 C37 H37 120.4 ?
C37 C38 C39 120.1(2) ?
C37 C38 H38 120.0 ?
C39 C38 H38 120.0 ?
C38 C39 C34 122.9(2) ?
C38 C39 H39 118.6 ?
C34 C39 H39 118.6 ?
C16 B1 C34 105.71(18) n
C16 B1 C28 113.67(18) n
C34 B1 C28 109.98(19) n
C16 B1 C22 109.75(18) n
C34 B1 C22 113.10(18) n
C28 B1 C22 104.83(18) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 1.367(3) y
O1 C15 1.424(3) y
N1 C5 1.342(3) y
N1 C1 1.344(3) y
N1 C14 1.480(3) y
C1 C2 1.363(3) ?
C1 H1 0.9500 ?
C2 C3 1.387(3) ?
C2 H2 0.9500 ?
C3 C4 1.393(3) ?
C3 C6 1.461(3) y
C4 C5 1.367(4) ?
C4 H4 0.9500 ?
C5 H5 0.9500 ?
C6 C7 1.325(3) y
C6 H6 0.9500 ?
C7 C8 1.465(3) y
C7 H7 0.9500 ?
C8 C9 1.390(3) ?
C8 C13 1.390(3) ?
C9 C10 1.385(3) ?
C9 H9 0.9500 ?
C10 C11 1.384(3) ?
C11 C12 1.375(3) ?
C11 H11 0.9500 ?
C12 C13 1.372(3) ?
C12 H12 0.9500 ?
C13 H13 0.9500 ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C14 H14C 0.9800 ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C15 H15C 0.9800 ?
C16 C21 1.400(3) ?
C16 C17 1.403(3) ?
C16 B1 1.640(3) n
C17 C18 1.389(3) ?
C17 H17 0.9500 ?
C18 C19 1.380(4) ?
C18 H18 0.9500 ?
C19 C20 1.374(4) ?
C19 H19 0.9500 ?
C20 C21 1.384(3) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C27 1.398(3) ?
C22 C23 1.402(3) ?
C22 B1 1.652(3) n
C23 C24 1.379(3) ?
C23 H23 0.9500 ?
C24 C25 1.369(4) ?
C24 H24 0.9500 ?
C25 C26 1.381(4) ?
C25 H25 0.9500 ?
C26 C27 1.387(3) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C33 1.390(3) ?
C28 C29 1.408(3) ?
C28 B1 1.652(3) n
C29 C30 1.386(4) ?
C29 H29 0.9500 ?
C30 C31 1.378(4) ?
C30 H30 0.9500 ?
C31 C32 1.371(4) ?
C31 H31 0.9500 ?
C32 C33 1.392(3) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C35 1.397(3) ?
C34 C39 1.404(3) ?
C34 B1 1.646(4) n
C35 C36 1.391(3) ?
C35 H35 0.9500 ?
C36 C37 1.375(4) ?
C36 H36 0.9500 ?
C37 C38 1.376(4) ?
C37 H37 0.9500 ?
C38 C39 1.386(3) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
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
C14 H14C O1 1_545 .98 3.14 3.509(3) 104 y
C15 H15A N1 1_565 .98 2.93 3.576(3) 125 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
C5 N1 C1 C2 1.7(4) ?
C14 N1 C1 C2 -175.5(2) ?
N1 C1 C2 C3 1.0(4) ?
C1 C2 C3 C4 -3.3(4) ?
C1 C2 C3 C6 174.2(2) ?
C2 C3 C4 C5 3.2(4) ?
C6 C3 C4 C5 -174.5(2) ?
C1 N1 C5 C4 -1.9(4) ?
C14 N1 C5 C4 175.3(2) ?
C3 C4 C5 N1 -0.7(4) ?
C2 C3 C6 C7 -7.3(4) y
C4 C3 C6 C7 170.1(2) y
C3 C6 C7 C8 -178.0(2) y
C6 C7 C8 C9 5.8(4) y
C6 C7 C8 C13 -172.7(3) y
C13 C8 C9 C10 1.4(4) ?
C7 C8 C9 C10 -177.1(2) ?
C15 O1 C10 C11 16.9(4) ?
C15 O1 C10 C9 -165.5(2) ?
C8 C9 C10 O1 -177.8(2) ?
C8 C9 C10 C11 -0.1(4) ?
O1 C10 C11 C12 176.7(2) ?
C9 C10 C11 C12 -0.8(4) ?
C10 C11 C12 C13 0.4(4) ?
C11 C12 C13 C8 1.0(4) ?
C9 C8 C13 C12 -1.8(4) ?
C7 C8 C13 C12 176.8(2) ?
C21 C16 C17 C18 1.0(3) ?
B1 C16 C17 C18 177.1(2) ?
C16 C17 C18 C19 -2.2(4) ?
C17 C18 C19 C20 1.7(4) ?
C18 C19 C20 C21 -0.1(4) ?
C19 C20 C21 C16 -1.1(4) ?
C17 C16 C21 C20 0.6(3) ?
B1 C16 C21 C20 -175.4(2) ?
C27 C22 C23 C24 0.7(3) ?
B1 C22 C23 C24 -178.8(2) ?
C22 C23 C24 C25 -0.9(4) ?
C23 C24 C25 C26 0.9(4) ?
C24 C25 C26 C27 -0.8(4) ?
C25 C26 C27 C22 0.7(4) ?
C23 C22 C27 C26 -0.6(3) ?
B1 C22 C27 C26 178.8(2) ?
C33 C28 C29 C30 1.7(4) ?
B1 C28 C29 C30 -175.6(2) ?
C28 C29 C30 C31 -0.5(4) ?
C29 C30 C31 C32 -0.9(4) ?
C30 C31 C32 C33 1.0(4) ?
C29 C28 C33 C32 -1.5(4) ?
B1 C28 C33 C32 175.4(2) ?
C31 C32 C33 C28 0.2(4) ?
C39 C34 C35 C36 -1.0(3) ?
B1 C34 C35 C36 -178.0(2) ?
C34 C35 C36 C37 -1.3(4) ?
C35 C36 C37 C38 2.2(3) ?
C36 C37 C38 C39 -0.7(3) ?
C37 C38 C39 C34 -1.8(3) ?
C35 C34 C39 C38 2.6(3) ?
B1 C34 C39 C38 179.6(2) ?
C21 C16 B1 C34 114.3(2) ?
C17 C16 B1 C34 -61.5(3) ?
C21 C16 B1 C28 -125.0(2) ?
C17 C16 B1 C28 59.3(3) ?
C21 C16 B1 C22 -8.0(3) ?
C17 C16 B1 C22 176.3(2) ?
C35 C34 B1 C16 112.6(2) ?
C39 C34 B1 C16 -64.1(2) ?
C35 C34 B1 C28 -10.5(3) ?
C39 C34 B1 C28 172.77(19) ?
C35 C34 B1 C22 -127.3(2) ?
C39 C34 B1 C22 56.0(3) ?
C33 C28 B1 C16 -5.0(3) ?
C29 C28 B1 C16 171.9(2) ?
C33 C28 B1 C34 113.3(3) ?
C29 C28 B1 C34 -69.8(3) ?
C33 C28 B1 C22 -124.8(2) ?
C29 C28 B1 C22 52.0(3) ?
C27 C22 B1 C16 109.7(2) ?
C23 C22 B1 C16 -70.9(2) ?
C27 C22 B1 C34 -8.1(3) ?
C23 C22 B1 C34 171.31(19) ?
C27 C22 B1 C28 -127.9(2) ?
C23 C22 B1 C28 51.5(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654091
