#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/66/2006657.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_2006657
loop_
_publ_author_name
'Ohhara, Takashi'
'Hidehiro Uekusa'
'Yuji Ohashi'
'Shigehito Kondo'
'Masaki Hasegawa'
_publ_section_title
;
 n-Butyl α-Cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1692
_journal_page_last               1694
_journal_paper_doi               10.1107/S0108270197009475
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C21 H20 N2 O2'
_chemical_formula_sum            'C21 H20 N2 O2'
_chemical_formula_weight         332.401
_chemical_name_systematic
;
n-butyl alpha-cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.419(6)
_cell_angle_beta                 110.80(2)
_cell_angle_gamma                83.564(13)
_cell_formula_units_Z            4
_cell_length_a                   9.072(2)
_cell_length_b                   26.855(8)
_cell_length_c                   8.135(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1832.5(8)
_computing_cell_refinement       'SCALE  R-AXIS IICS Software'
_computing_data_collection       'OSCILL R-AXIS IICS Software (Rigaku, 1994)'
_computing_data_reduction        'SCALE R-AXIS IICS Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;SIR92 (Altomare et al., 1994) in TEXSAN (Molecular Structure Corporation,
 1995)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku R-AXIS IICS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15309
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.2048
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_obs          .0506
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0639P)²+0.1876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         .1133
_reflns_number_observed          3934
_reflns_number_total             7744
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1061.cif
_cod_data_source_block           Sample1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1832.5(9)
_cod_database_code               2006657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 -.11197(14) 1.03885(5) .8329(2) .0718(4) Uani d . 1 . O
O2 -.11567(12) 1.08993(4) .63412(14) .0525(3) Uani d . 1 . O
O3 .77565(14) .39779(5) .8808(2) .0696(4) Uani d . 1 . O
O4 .94874(13) .43569(4) 1.1228(2) .0555(3) Uani d . 1 . O
N2 .1940(2) 1.07255(6) .5094(2) .0799(5) Uani d . 1 . N
N3 -.2924(2) .78772(6) .2280(2) .0669(4) Uani d . 1 . N
N4 .8657(2) .55670(6) 1.1863(3) .0856(6) Uani d . 1 . N
N1 1.2807(4) .75723(15) .9682(5) .0702(13) Uani d PD .580(2) 1 N
C1 1.2313(4) .7988(2) .8844(5) .0560(12) Uani d PD .580(2) 1 C
C2 1.0960(4) .82890(13) .8806(5) .0478(10) Uani d PD .580(2) 1 C
C3 .9958(3) .81430(12) .9587(4) .0441(8) Uani d PD .580(2) 1 C
C4 1.0372(4) .76869(13) 1.0295(5) .0630(10) Uani d PD .580(2) 1 C
C5 1.1742(5) .7412(2) 1.0231(6) .0648(15) Uani d PD .580(2) 1 C
C6 .8490(3) .84369(11) .9559(4) .0466(7) Uani d P .580(2) 1 C
C7 .7845(3) .88541(11) .8740(4) .0435(7) Uani d P .580(2) 1 C
C8 .6308(2) .91386(6) .8636(2) .0388(8) Uani d PG .580(2) 1 C
C9 .5752(2) .95061(7) .7461(3) .0467(8) Uani d PG .580(2) 1 C
C10 .4319(2) .97790(8) .7294(3) .0441(8) Uani d PG .580(2) 1 C
C11 .3442(2) .96844(8) .8302(3) .0404(9) Uani d PG .580(2) 1 C
C12 .3999(2) .93169(8) .9478(3) .0412(7) Uani d PG .580(2) 1 C
C13 .5432(2) .90440(7) .9644(2) .0463(9) Uani d PG .580(2) 1 C
C2B 1.1361(5) .8349(2) .8664(8) .051(2) Uani d PD .420(2) 2 C
C3B 1.0051(5) .8259(2) .9098(6) .0397(12) Uiso d PD .420(2) 2 C
C4B 1.0180(7) .7833(2) .9920(8) .0567(15) Uiso d PD .420(2) 2 C
C5B 1.1490(8) .7491(2) 1.0213(10) .067(2) Uani d PD .420(2) 2 C
N1B 1.2683(5) .7538(2) .9569(6) .0461(14) Uiso d PD .420(2) 2 N
C1B 1.2647(6) .7995(2) .9033(9) .056(2) Uani d PD .420(2) 2 C
C6B .8666(5) .8651(2) .8738(6) .0531(12) Uani d P .420(2) 2 C
C7B .7590(5) .8679(2) .9459(6) .0537(12) Uani d P .420(2) 2 C
C13B .5160(3) .89787(9) 1.0019(3) .0450(12) Uani d PG .420(2) 2 C
C8B .6162(3) .90419(11) .9118(4) .0437(13) Uani d PG .420(2) 2 C
C9B .5747(4) .93991(13) .7907(4) .0426(11) Uani d PG .420(2) 2 C
C10B .4330(4) .96931(12) .7597(5) .0476(12) Uani d PG .420(2) 2 C
C11B .3329(3) .96298(12) .8498(5) .0421(12) Uani d PG .420(2) 2 C
C12B .3743(3) .92727(12) .9709(4) .0471(12) Uani d PG .420(2) 2 C
C14 .1838(2) .99434(6) .8214(2) .0456(4) Uani d . 1 . C
C15 .1021(2) 1.03169(6) .7225(2) .0431(4) Uani d . 1 . C
C16 -.0527(2) 1.05320(6) .7381(2) .0470(4) Uani d . 1 . C
C17 .1542(2) 1.05405(6) .6038(2) .0507(4) Uani d . 1 . C
C18 -.2663(2) 1.11450(7) .6414(2) .0528(5) Uani d . 1 . C
C19 -.3170(2) 1.15477(7) .5162(2) .0535(5) Uani d . 1 . C
C20 -.4714(2) 1.18284(7) .5172(3) .0652(6) Uani d . 1 . C
C21 -.5292(2) 1.22331(8) .3896(3) .0875(7) Uani d . 1 . C
C22 -.1629(2) .79362(7) .3716(3) .0680(6) Uani d . 1 . C
C23 -.0532(2) .75502(7) .4420(3) .0612(5) Uani d . 1 . C
C24 -.0729(2) .70645(6) .3612(2) .0484(4) Uani d . 1 . C
C25 -.2077(2) .70040(7) .2130(2) .0581(5) Uani d . 1 . C
C26 -.3131(2) .74110(7) .1531(3) .0648(6) Uani d . 1 . C
C27 .0370(2) .66304(6) .4255(2) .0542(5) Uani d . 1 . C
C28 .1606(2) .66219(6) .5746(2) .0525(5) Uani d . 1 . C
C29 .2687(2) .61812(6) .6395(2) .0473(4) Uani d . 1 . C
C30 .3940(2) .62352(6) .7979(2) .0536(5) Uani d . 1 . C
C31 .5016(2) .58378(6) .8625(2) .0550(5) Uani d . 1 . C
C32 .4858(2) .53594(6) .7704(2) .0460(4) Uani d . 1 . C
C33 .3561(2) .53038(6) .6139(2) .0515(5) Uani d . 1 . C
C34 .2497(2) .57023(6) .5495(2) .0549(5) Uani d . 1 . C
C35 .5943(2) .49176(6) .8243(2) .0500(4) Uani d . 1 . C
C36 .7330(2) .48567(6) .9575(2) .0477(4) Uani d . 1 . C
C37 .8185(2) .43460(7) .9789(2) .0517(5) Uani d . 1 . C
C38 .8058(2) .52533(7) 1.0844(3) .0560(5) Uani d . 1 . C
C39 1.0437(2) .38808(6) 1.1622(2) .0560(5) Uani d . 1 . C
C40 1.1789(2) .39830(6) 1.3311(2) .0541(5) Uani d . 1 . C
C41 1.2850(2) .35120(7) 1.3892(2) .0573(5) Uani d . 1 . C
C42 1.4233(2) .36141(8) 1.5612(3) .0747(6) Uani d . 1 . C
H1 1.2921(4) .8082(2) .8241(5) .067 Uiso calc PR .580(2) 1 H
H2 1.0723(4) .85865(13) .8264(5) .057 Uiso calc PR .580(2) 1 H
H4 .9738(4) .75645(13) 1.0812(5) .076 Uiso calc PR .580(2) 1 H
H5 1.1930(5) .7090(2) 1.0600(6) .078 Uiso calc PR .580(2) 1 H
H6 .7936(3) .83210(11) 1.0183(4) .056 Uiso calc PR .580(2) 1 H
H7 .8428(3) .89806(11) .8169(4) .052 Uiso calc PR .580(2) 1 H
H9 .6338(3) .95694(10) .6786(3) .056 Uiso calc PR .580(2) 1 H
H10 .3946(3) 1.00249(10) .6508(4) .053 Uiso calc PR .580(2) 1 H
H12 .3412(3) .92536(11) 1.0152(4) .049 Uiso calc PR .580(2) 1 H
H13 .5804(3) .87981(9) 1.0431(3) .056 Uiso calc PR .580(2) 1 H
H2B 1.1366(5) .8637(2) .8144(8) .061 Uiso calc PR .420(2) 2 H
H4B .9365(7) .7772(2) 1.0292(8) .068 Uiso calc PR .420(2) 2 H
H5B 1.1568(8) .7222(2) 1.0861(10) .080 Uiso calc PR .420(2) 2 H
H1B 1.3560(6) .8081(2) .8899(9) .068 Uiso calc PR .420(2) 2 H
H6B .8583(5) .8885(2) .7954(6) .064 Uiso calc PR .420(2) 2 H
H7B .7720(5) .8450(2) 1.0272(6) .064 Uiso calc PR .420(2) 2 H
H13B .5438(3) .87397(9) 1.0829(3) .054 Uiso calc PR .420(2) 2 H
H9B .6417(5) .9441(2) .7304(5) .051 Uiso calc PR .420(2) 2 H
H10B .4053(5) .9932(2) .6787(6) .057 Uiso calc PR .420(2) 2 H
H12B .3073(4) .9230(2) 1.0312(6) .057 Uiso calc PR .420(2) 2 H
H14 .1365(2) .98307(6) .8928(2) .055 Uiso calc R 1 1 H
H18A -.2535(2) 1.12924(7) .7605(2) .063 Uiso calc R 1 . H
H18B -.3456(2) 1.09009(7) .6072(2) .063 Uiso calc R 1 . H
H19A -.3296(2) 1.13956(7) .3976(2) .064 Uiso calc R 1 . H
H19B -.2354(2) 1.17838(7) .5497(2) .064 Uiso calc R 1 . H
H20A -.4575(2) 1.19835(7) .6358(3) .078 Uiso calc R 1 . H
H20B -.5516(2) 1.15890(7) .4869(3) .078 Uiso calc R 1 . H
H21A -.6268(2) 1.23966(8) .3963(3) .131 Uiso calc R 1 . H
H21B -.5457(2) 1.20817(8) .2715(3) .131 Uiso calc R 1 . H
H21C -.4515(2) 1.24765(8) .4204(3) .131 Uiso calc R 1 . H
H22 -.1455(2) .82594(7) .4280(3) .082 Uiso calc R 1 . H
H23 .0337(2) .76169(7) .5434(3) .073 Uiso calc R 1 . H
H25 -.2277(2) .66859(7) .1531(2) .070 Uiso calc R 1 . H
H26 -.4033(2) .73532(7) .0548(3) .078 Uiso calc R 1 . H
H27 .0179(2) .63281(6) .3541(2) .065 Uiso calc R 1 . H
H28 .1812(2) .69251(6) .6452(2) .063 Uiso calc R 1 . H
H30 .4061(2) .65487(6) .8629(2) .064 Uiso calc R 1 . H
H31 .5853(2) .58899(6) .9682(2) .066 Uiso calc R 1 . H
H33 .3411(2) .49877(6) .5510(2) .062 Uiso calc R 1 . H
H34 .1645(2) .56502(6) .4451(2) .066 Uiso calc R 1 . H
H35 .5615(2) .46223(6) .7530(2) .060 Uiso calc R 1 . H
H39A 1.0830(2) .37545(6) 1.0672(2) .067 Uiso calc R 1 . H
H39B .9802(2) .36312(6) 1.1753(2) .067 Uiso calc R 1 . H
H40A 1.1374(2) .41227(6) 1.4233(2) .065 Uiso calc R 1 . H
H40B 1.2412(2) .42320(6) 1.3154(2) .065 Uiso calc R 1 . H
H41A 1.3262(2) .33721(7) 1.2968(2) .069 Uiso calc R 1 . H
H41B 1.2227(2) .32634(7) 1.4050(2) .069 Uiso calc R 1 . H
H42A 1.4865(2) .33061(8) 1.5921(3) .112 Uiso calc R 1 . H
H42B 1.3833(2) .37459(8) 1.6539(3) .112 Uiso calc R 1 . H
H42C 1.4868(2) .38546(8) 1.5457(3) .112 Uiso calc R 1 . H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C16 O2 C18 . . 116.04(13)
C37 O4 C39 . . 117.04(13)
C26 N3 C22 . . 115.6(2)
C5 N1 C1 . . 113.8(3)
N1 C1 C2 . . 124.8(4)
C1 C2 C3 . . 119.5(3)
C4 C3 C2 . . 116.1(3)
C4 C3 C6 . . 121.4(3)
C2 C3 C6 . . 122.4(3)
C3 C4 C5 . . 119.4(4)
N1 C5 C4 . . 125.2(4)
C7 C6 C3 . . 127.9(3)
C7 C6 C15 . 2_677 66.2(2)
C3 C6 C15 . 2_677 115.9(2)
C6 C7 C8 . . 127.9(3)
C6 C7 C14 . 2_677 114.7(2)
C8 C7 C14 . 2_677 64.80(12)
C9 C8 C13 . . 120.0
C9 C8 C7 . . 117.5(2)
C13 C8 C7 . . 122.5(2)
C8 C9 C10 . . 120.0
C11 C10 C9 . . 120.0
C10 C11 C12 . . 120.0
C10 C11 C14 . . 125.48(15)
C12 C11 C14 . . 114.49(15)
C11 C12 C13 . . 120.0
C12 C13 C8 . . 120.0
C1B C2B C3B . . 118.2(5)
C4B C3B C2B . . 116.6(5)
C4B C3B C6B . . 125.2(5)
C2B C3B C6B . . 118.2(4)
C3B C4B C5B . . 122.0(6)
N1B C5B C4B . . 122.0(6)
C1B N1B C5B . . 113.6(5)
N1B C1B C2B . . 125.6(6)
C7B C6B C3B . . 123.7(5)
C6B C7B C8B . . 126.8(4)
C8B C13B C12B . . 120.0
C13B C8B C9B . . 120.0
C13B C8B C7B . . 115.2(3)
C9B C8B C7B . . 124.7(3)
C10B C9B C8B . . 120.0
C9B C10B C11B . . 120.0
C10B C11B C12B . . 120.0
C10B C11B C14 . . 120.9(2)
C12B C11B C14 . . 119.1(2)
C11B C12B C13B . . 120.0
C15 C14 C11B . . 138.2(2)
C15 C14 C11 . . 127.8(2)
C15 C14 C7 . 2_677 72.38(10)
C11 C14 C7 . 2_677 112.92(13)
C15 C14 C15 . 2_576 56.95(10)
C11B C14 C15 . 2_576 107.8(2)
C11 C14 C15 . 2_576 103.84(13)
C7 C14 C15 2_677 2_576 128.83(6)
C14 C15 C17 . . 124.70(15)
C14 C15 C16 . . 119.22(15)
C17 C15 C16 . . 116.06(14)
C14 C15 C6 . 2_677 106.60(11)
C17 C15 C6 . 2_677 91.75(11)
C16 C15 C6 . 2_677 68.33(9)
C14 C15 C14 . 2_576 123.05(10)
C17 C15 C14 . 2_576 65.66(9)
C16 C15 C14 . 2_576 82.17(9)
C6 C15 C14 2_677 2_576 130.05(6)
O1 C16 O2 . . 124.52(15)
O1 C16 C15 . . 124.16(15)
O2 C16 C15 . . 111.32(14)
N2 C17 C15 . . 178.9(2)
O2 C18 C19 . . 107.84(14)
C18 C19 C20 . . 111.5(2)
C19 C20 C21 . . 113.4(2)
N3 C22 C23 . . 124.5(2)
C22 C23 C24 . . 119.8(2)
C23 C24 C25 . . 115.5(2)
C23 C24 C27 . . 123.9(2)
C25 C24 C27 . . 120.6(2)
C26 C25 C24 . . 120.9(2)
N3 C26 C25 . . 123.6(2)
C28 C27 C24 . . 127.1(2)
C27 C28 C29 . . 126.7(2)
C30 C29 C34 . . 117.49(15)
C30 C29 C28 . . 119.74(15)
C34 C29 C28 . . 122.77(14)
C31 C30 C29 . . 122.1(2)
C30 C31 C32 . . 120.7(2)
C31 C32 C33 . . 116.89(15)
C31 C32 C35 . . 125.16(14)
C33 C32 C35 . . 117.94(14)
C34 C33 C32 . . 122.2(2)
C33 C34 C29 . . 120.55(15)
C36 C35 C32 . . 132.2(2)
C36 C35 C36 . 2_667 106.12(11)
C32 C35 C36 . 2_667 66.08(10)
C36 C35 C36 . 2_767 36.41(11)
C32 C35 C36 . 2_767 118.10(10)
C36 C35 C36 2_667 2_767 137.01(5)
C35 C36 C38 . . 123.9(2)
C35 C36 C37 . . 119.72(15)
C38 C36 C37 . . 116.34(14)
C35 C36 C35 . 2_667 73.88(11)
C38 C36 C35 . 2_667 84.28(11)
C37 C36 C35 . 2_667 113.27(11)
C35 C36 C35 . 2_767 143.59(11)
C38 C36 C35 . 2_767 58.59(10)
C37 C36 C35 . 2_767 71.48(9)
C35 C36 C35 2_667 2_767 137.01(5)
O3 C37 O4 . . 124.6(2)
O3 C37 C36 . . 124.6(2)
O4 C37 C36 . . 110.86(14)
N4 C38 C36 . . 179.1(2)
O4 C39 C40 . . 107.29(13)
C39 C40 C41 . . 112.47(14)
C40 C41 C42 . . 112.7(2)
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
O1 C16 . 1.204(2) ?
O2 C16 . 1.327(2) ?
O2 C18 . 1.467(2) ?
O3 C37 . 1.195(2) ?
O4 C37 . 1.336(2) ?
O4 C39 . 1.464(2) ?
N2 C17 . 1.142(2) ?
N3 C26 . 1.322(2) ?
N3 C22 . 1.338(2) ?
N4 C38 . 1.138(2) ?
N1 C5 . 1.329(7) ?
N1 C1 . 1.333(6) ?
C1 C2 . 1.385(5) ?
C2 C3 . 1.392(5) ?
C3 C4 . 1.378(5) ?
C3 C6 . 1.464(4) ?
C4 C5 . 1.386(5) ?
C6 C7 . 1.346(4) ?
C6 C15 2_677 3.936(3) ?
C7 C8 . 1.493(3) ?
C7 C14 2_677 3.780(3) ?
C8 C9 . 1.39 ?
C8 C13 . 1.39 ?
C9 C10 . 1.39 ?
C10 C11 . 1.39 ?
C11 C12 . 1.39 ?
C11 C14 . 1.523(2) ?
C12 C13 . 1.39 ?
C2B C1B . 1.389(7) ?
C2B C3B . 1.407(7) ?
C3B C4B . 1.372(7) ?
C3B C6B . 1.514(6) ?
C4B C5B . 1.387(8) ?
C5B N1B . 1.383(9) ?
N1B C1B . 1.348(8) ?
C6B C7B . 1.297(7) ?
C7B C8B . 1.496(5) ?
C13B C8B . 1.39 ?
C13B C12B . 1.39 ?
C8B C9B . 1.39 ?
C9B C10B . 1.39 ?
C10B C11B . 1.39 ?
C11B C12B . 1.39 ?
C11B C14 . 1.471(3) ?
C14 C15 . 1.350(2) ?
C14 C7 2_677 3.780(3) yes
C14 C15 2_576 4.273(3) yes
C15 C17 . 1.433(2) ?
C15 C16 . 1.499(2) ?
C15 C6 2_677 3.936(3) yes
C15 C14 2_576 4.273(3) yes
C18 C19 . 1.503(2) ?
C19 C20 . 1.516(2) ?
C20 C21 . 1.520(3) ?
C22 C23 . 1.382(2) ?
C23 C24 . 1.383(2) ?
C24 C25 . 1.387(2) ?
C24 C27 . 1.467(2) ?
C25 C26 . 1.385(2) ?
C27 C28 . 1.329(2) ?
C28 C29 . 1.474(2) ?
C29 C30 . 1.386(2) ?
C29 C34 . 1.392(2) ?
C30 C31 . 1.384(2) ?
C31 C32 . 1.396(2) ?
C32 C33 . 1.398(2) ?
C32 C35 . 1.461(2) ?
C33 C34 . 1.381(2) ?
C35 C36 . 1.348(2) ?
C35 C36 2_667 3.925(3) yes
C35 C36 2_767 5.798(3) yes
C36 C38 . 1.423(2) ?
C36 C37 . 1.496(2) ?
C36 C35 2_667 3.925(3) yes
C36 C35 2_767 5.798(3) yes
C39 C40 . 1.500(2) ?
C40 C41 . 1.519(2) ?
C41 C42 . 1.529(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139055749
