#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020983.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_4020983
loop_
_publ_author_name
'Jye-Shane Yang'
'Yan-Duo Lin'
'Yu-Hsi Lin'
'Fen-Ling Liao'
_publ_section_title
;
 Zn(II)-Induced Ground-State π-Deconjugation and
 Excited-State Electron Transfer in
 N,N-Bis(2-pyridyl)amino-Substituted Arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3517
_journal_page_last               3525
_journal_paper_doi               10.1021/jo049902z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H19 N3'
_chemical_formula_weight         349.42
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.079(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.844(8)
_cell_length_b                   10.469(4)
_cell_length_c                   18.159(7)
_cell_measurement_temperature    295(2)
_cell_volume                     3788(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.225
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020983
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31330(8) 0.33030(18) 0.17564(9) 0.0568(5) Uani 1 1 d . . .
N2 N 0.40796(9) 0.43083(19) 0.25810(10) 0.0654(5) Uani 1 1 d . . .
N3 N 0.32412(8) 0.15828(18) 0.10081(10) 0.0590(5) Uani 1 1 d . . .
N4 N 0.67695(8) 0.10947(18) 0.55639(10) 0.0617(5) Uani 1 1 d . . .
N5 N 0.58875(9) 0.23820(18) 0.48877(10) 0.0622(5) Uani 1 1 d . . .
N6 N 0.68097(10) 0.0641(2) 0.68440(11) 0.0733(6) Uani 1 1 d . . .
C1 C 0.34154(10) 0.4216(2) 0.23283(11) 0.0530(5) Uani 1 1 d . . .
C2 C 0.29994(11) 0.4991(2) 0.26119(13) 0.0644(6) Uani 1 1 d . . .
C3 C 0.32877(14) 0.5858(2) 0.31812(15) 0.0744(7) Uani 1 1 d . . .
C4 C 0.39710(14) 0.5969(2) 0.34453(13) 0.0742(7) Uani 1 1 d . . .
C5 C 0.43376(11) 0.5189(3) 0.31256(14) 0.0699(6) Uani 1 1 d . . .
C6 C 0.34731(10) 0.2724(2) 0.12734(11) 0.0530(5) Uani 1 1 d . . .
C7 C 0.39961(12) 0.3309(2) 0.10765(13) 0.0666(6) Uani 1 1 d . . .
C8 C 0.42787(12) 0.2672(3) 0.05847(15) 0.0744(7) Uani 1 1 d . . .
C9 C 0.40427(12) 0.1496(3) 0.03053(14) 0.0733(7) Uani 1 1 d . . .
C10 C 0.35272(11) 0.0992(2) 0.05280(13) 0.0661(6) Uani 1 1 d . . .
C11 C 0.24616(10) 0.2871(2) 0.16823(12) 0.0532(5) Uani 1 1 d . . .
C12 C 0.19585(12) 0.3081(3) 0.10106(13) 0.0701(7) Uani 1 1 d . . .
C13 C 0.13154(12) 0.2653(3) 0.09400(14) 0.0750(7) Uani 1 1 d . . .
C14 C 0.11652(12) 0.2033(2) 0.15444(15) 0.0661(6) Uani 1 1 d . . .
C15 C 0.16745(13) 0.1870(2) 0.22131(14) 0.0711(7) Uani 1 1 d . . .
C16 C 0.23145(11) 0.2271(2) 0.22872(12) 0.0632(6) Uani 1 1 d . . .
C17 C 0.04966(14) 0.1498(3) 0.15243(17) 0.0842(8) Uani 1 1 d . . .
C18 C 0.00098(14) 0.1262(3) 0.09328(17) 0.0828(8) Uani 1 1 d . . .
C19 C -0.06395(12) 0.0652(2) 0.09481(17) 0.0715(7) Uani 1 1 d . . .
C20 C -0.10971(13) 0.0384(3) 0.02633(17) 0.0815(8) Uani 1 1 d . . .
C21 C -0.17063(13) -0.0156(3) 0.02330(19) 0.0914(9) Uani 1 1 d . . .
C22 C -0.18714(13) -0.0434(3) 0.0881(2) 0.0903(9) Uani 1 1 d . . .
C23 C -0.14195(15) -0.0185(3) 0.15836(19) 0.0934(9) Uani 1 1 d . . .
C24 C -0.08106(13) 0.0360(3) 0.16155(17) 0.0869(8) Uani 1 1 d . . .
C25 C 0.64248(10) 0.1712(2) 0.48755(11) 0.0522(5) Uani 1 1 d . . .
C26 C 0.66371(11) 0.1620(2) 0.42168(12) 0.0621(6) Uani 1 1 d . . .
C27 C 0.62709(12) 0.2221(2) 0.35595(12) 0.0648(6) Uani 1 1 d . . .
C28 C 0.57044(12) 0.2883(2) 0.35560(13) 0.0671(6) Uani 1 1 d . . .
C29 C 0.55374(12) 0.2936(2) 0.42294(14) 0.0694(7) Uani 1 1 d . . .
C30 C 0.64394(10) 0.06440(19) 0.60916(11) 0.0517(5) Uani 1 1 d . . .
C31 C 0.58117(11) 0.0188(2) 0.58365(13) 0.0642(6) Uani 1 1 d . . .
C32 C 0.55332(12) -0.0300(3) 0.6367(2) 0.0853(8) Uani 1 1 d . . .
C33 C 0.58872(17) -0.0346(3) 0.71343(19) 0.0911(9) Uani 1 1 d . . .
C34 C 0.65152(15) 0.0123(3) 0.73510(13) 0.0796(8) Uani 1 1 d . . .
C35 C 0.74515(10) 0.0705(2) 0.56881(11) 0.0553(5) Uani 1 1 d . . .
C36 C 0.76145(11) -0.0571(2) 0.57609(12) 0.0582(6) Uani 1 1 d . . .
C37 C 0.82725(11) -0.0963(2) 0.58912(12) 0.0580(6) Uani 1 1 d . . .
C38 C 0.87826(10) -0.0082(2) 0.59488(11) 0.0570(6) Uani 1 1 d . . .
C39 C 0.86031(11) 0.1191(2) 0.58630(15) 0.0746(7) Uani 1 1 d . . .
C40 C 0.79514(12) 0.1594(2) 0.57430(15) 0.0733(7) Uani 1 1 d . . .
C41 C 0.94855(11) -0.0454(2) 0.60808(13) 0.0650(6) Uani 1 1 d . . .
C42 C 0.97500(11) -0.1592(3) 0.62676(13) 0.0676(6) Uani 1 1 d . . .
C43 C 1.04561(11) -0.1940(2) 0.63855(13) 0.0667(6) Uani 1 1 d . . .
C44 C 1.07313(14) -0.2959(3) 0.6856(2) 0.0960(9) Uani 1 1 d . . .
C45 C 1.13951(16) -0.3277(3) 0.6994(2) 0.1130(11) Uani 1 1 d . . .
C46 C 1.17941(14) -0.2605(4) 0.6664(2) 0.1018(10) Uani 1 1 d . . .
C47 C 1.15297(14) -0.1606(4) 0.6193(2) 0.1070(10) Uani 1 1 d . . .
C48 C 1.08725(13) -0.1267(3) 0.60627(17) 0.0928(9) Uani 1 1 d . . .
H2A H 0.2540 0.4899 0.2421 0.080 Uiso 1 1 d . . .
H3A H 0.3008 0.6393 0.3340 0.080 Uiso 1 1 d . . .
H4A H 0.4180 0.6571 0.3875 0.080 Uiso 1 1 d . . .
H5A H 0.4839 0.5250 0.3283 0.080 Uiso 1 1 d . . .
H7A H 0.4121 0.4128 0.1249 0.080 Uiso 1 1 d . . .
H8A H 0.4600 0.3079 0.0439 0.080 Uiso 1 1 d . . .
H9A H 0.4226 0.0999 -0.0056 0.080 Uiso 1 1 d . . .
H10A H 0.3330 0.0110 0.0335 0.080 Uiso 1 1 d . . .
H12A H 0.2105 0.3512 0.0611 0.080 Uiso 1 1 d . . .
H13A H 0.1023 0.2786 0.0435 0.080 Uiso 1 1 d . . .
H15A H 0.1548 0.1416 0.2624 0.080 Uiso 1 1 d . . .
H16A H 0.2683 0.2214 0.2811 0.080 Uiso 1 1 d . . .
H17A H 0.0386 0.1198 0.2081 0.080 Uiso 1 1 d . . .
H18A H 0.0109 0.1504 0.0369 0.080 Uiso 1 1 d . . .
H20A H -0.0953 0.0588 -0.0194 0.080 Uiso 1 1 d . . .
H21A H -0.2007 -0.0347 -0.0260 0.080 Uiso 1 1 d . . .
H22A H -0.2268 -0.0811 0.0887 0.080 Uiso 1 1 d . . .
H23A H -0.1528 -0.0335 0.2049 0.080 Uiso 1 1 d . . .
H24A H -0.0505 0.0512 0.2068 0.080 Uiso 1 1 d . . .
H26A H 0.6989 0.1148 0.4224 0.080 Uiso 1 1 d . . .
H27A H 0.6417 0.2111 0.3153 0.080 Uiso 1 1 d . . .
H28A H 0.5416 0.3260 0.3103 0.080 Uiso 1 1 d . . .
H29A H 0.5136 0.3423 0.4236 0.080 Uiso 1 1 d . . .
H31A H 0.5687 0.0145 0.5568 0.080 Uiso 1 1 d . . .
H32A H 0.5133 -0.0648 0.6187 0.080 Uiso 1 1 d . . .
H33A H 0.5727 -0.0709 0.7541 0.080 Uiso 1 1 d . . .
H34A H 0.6782 0.0158 0.7905 0.080 Uiso 1 1 d . . .
H36A H 0.7279 -0.1184 0.5701 0.080 Uiso 1 1 d . . .
H37A H 0.8393 -0.1870 0.5939 0.080 Uiso 1 1 d . . .
H39A H 0.8929 0.1794 0.5853 0.080 Uiso 1 1 d . . .
H40A H 0.7864 0.2469 0.5665 0.080 Uiso 1 1 d . . .
H41A H 0.9760 0.0227 0.6007 0.080 Uiso 1 1 d . . .
H42A H 0.9465 -0.2288 0.6343 0.080 Uiso 1 1 d . . .
H44A H 1.0451 -0.3434 0.7034 0.080 Uiso 1 1 d . . .
H45A H 1.1543 -0.3954 0.7274 0.080 Uiso 1 1 d . . .
H46A H 1.2248 -0.2796 0.6773 0.080 Uiso 1 1 d . . .
H47A H 1.1805 -0.1098 0.5910 0.080 Uiso 1 1 d . . .
H48A H 1.0706 -0.0586 0.5713 0.080 Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.407(3) . ?
N1 C6 1.416(2) . ?
N1 C11 1.439(3) . ?
N2 C1 1.328(3) . ?
N2 C5 1.344(3) . ?
N3 C6 1.325(3) . ?
N3 C10 1.343(3) . ?
N4 C25 1.403(3) . ?
N4 C30 1.415(2) . ?
N4 C35 1.432(3) . ?
N5 C25 1.327(3) . ?
N5 C29 1.336(3) . ?
N6 C30 1.358(3) . ?
N6 C34 1.360(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.368(3) . ?
C4 C5 1.359(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.378(3) . ?
C8 C9 1.367(4) . ?
C9 C10 1.361(3) . ?
C11 C12 1.373(3) . ?
C11 C16 1.376(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.369(3) . ?
C14 C17 1.492(3) . ?
C15 C16 1.367(3) . ?
C17 C18 1.267(4) . ?
C18 C19 1.504(3) . ?
C19 C20 1.356(4) . ?
C19 C24 1.394(4) . ?
C20 C21 1.376(4) . ?
C21 C22 1.352(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.377(4) . ?
C25 C26 1.395(3) . ?
C26 C27 1.366(3) . ?
C27 C28 1.368(3) . ?
C28 C29 1.367(3) . ?
C30 C31 1.341(3) . ?
C31 C32 1.361(3) . ?
C32 C33 1.373(4) . ?
C33 C34 1.344(4) . ?
C35 C36 1.376(3) . ?
C35 C40 1.379(3) . ?
C36 C37 1.384(3) . ?
C37 C38 1.388(3) . ?
C38 C39 1.381(3) . ?
C38 C41 1.466(3) . ?
C39 C40 1.377(3) . ?
C41 C42 1.315(3) . ?
C42 C43 1.470(3) . ?
C43 C48 1.375(3) . ?
C43 C44 1.382(4) . ?
C44 C45 1.373(4) . ?
C45 C46 1.356(4) . ?
C46 C47 1.361(5) . ?
C47 C48 1.367(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21374421
