#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200393.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_2200393
loop_
_publ_author_name
'Qi, Jianying'
'Zhou, Zhongyuan'
'Chan, Albert S. C.'
_publ_section_title
;
N,N'-Di-2-naphthylpyridine-2,6-dicarboxamide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o749
_journal_page_last               o750
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C27 H19 N3 O2'
_chemical_formula_moiety         'C27 H19 N3 O2'
_chemical_formula_sum            'C27 H19 N3 O2'
_chemical_formula_weight         417.45
_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                 104.122(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.816(3)
_cell_length_b                   14.965(4)
_cell_length_c                   15.936(5)
_cell_measurement_temperature    294(2)
_cell_volume                     2039.0(10)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.360
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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_database_code               2200393
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_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
_atom_site_type_symbol
O1 .42289(19) .64870(11) .51159(11) .0655(6) Uani d . 1 . . O
O2 1.02797(19) .47412(10) .35185(11) .0582(5) Uani d . 1 . . O
N1 .6185(2) .57073(12) .60226(13) .0428(5) Uani d . 1 . . N
H1B .7037 .5417 .6049 .051 Uiso calc R 1 . . H
N2 .7370(2) .53763(12) .45660(12) .0415(5) Uani d . 1 . . N
N3 .9069(2) .38820(12) .43442(12) .0423(5) Uani d . 1 . . N
H3B .8333 .3887 .4613 .051 Uiso calc R 1 . . H
C1 .4704(3) .64270(15) .69148(17) .0522(7) Uani d . 1 . . C
H1A .4490 .6894 .6519 .063 Uiso calc R 1 . . H
C2 .4076(3) .64404(18) .7639(2) .0650(8) Uani d . 1 . . C
H2A .3436 .6913 .7713 .078 Uiso calc R 1 . . H
C3 .4382(3) .5780(2) .82317(19) .0647(8) Uani d . 1 . . C
H3A .3925 .5789 .8700 .078 Uiso calc R 1 . . H
C4 .5394(3) .50735(17) .81437(17) .0481(7) Uani d . 1 . . C
C5 .5792(3) .43953(19) .87699(18) .0604(8) Uani d . 1 . . C
H5A .5333 .4398 .9237 .072 Uiso calc R 1 . . H
C6 .6814(3) .37418(18) .87151(18) .0625(8) Uani d . 1 . . C
H6A .7058 .3303 .9140 .075 Uiso calc R 1 . . H
C7 .7504(3) .37299(16) .80159(18) .0582(8) Uani d . 1 . . C
H7A .8239 .3293 .7987 .070 Uiso calc R 1 . . H
C8 .7115(3) .43510(15) .73756(17) .0478(7) Uani d . 1 . . C
H8A .7559 .4317 .6904 .057 Uiso calc R 1 . . H
C9 .6048(3) .50483(15) .74129(16) .0385(6) Uani d . 1 . . C
C10 .5625(3) .57390(15) .67828(16) .0395(6) Uani d . 1 . . C
C11 .5492(3) .60964(16) .52578(17) .0458(7) Uani d . 1 . . C
C12 .6362(3) .60541(15) .45593(16) .0402(6) Uani d . 1 . . C
C13 .6071(3) .67141(15) .39369(17) .0502(7) Uani d . 1 . . C
H13A .5348 .7163 .3953 .060 Uiso calc R 1 . . H
C14 .6860(3) .67011(16) .32947(18) .0583(8) Uani d . 1 . . C
H14A .6699 .7144 .2873 .070 Uiso calc R 1 . . H
C15 .7898(3) .60155(16) .32898(16) .0496(7) Uani d . 1 . . C
H15A .8449 .5987 .2862 .059 Uiso calc R 1 . . H
C16 .8110(3) .53723(15) .39254(16) .0402(6) Uani d D 1 . . C
C17 .9253(3) .46335(16) .39130(16) .0435(7) Uani d D 1 . . C
C18 .9959(3) .30812(15) .44035(16) .0395(6) Uani d . 1 . . C
C19 1.0810(3) .28806(16) .38148(16) .0491(7) Uani d . 1 . . C
H19A 1.0819 .3273 .3364 .059 Uiso calc R 1 . . H
C20 1.1672(3) .20807(18) .38929(19) .0623(8) Uani d . 1 . . C
H20A 1.2269 .1957 .3500 .075 Uiso calc R 1 . . H
C21 1.1645(3) .14912(18) .45281(19) .0661(9) Uani d . 1 . . C
H21A 1.2208 .0961 .4559 .079 Uiso calc R 1 . . H
C22 1.0784(3) .16631(16) .51439(17) .0476(7) Uani d . 1 . . C
C23 1.0743(3) .10582(18) .5811(2) .0679(9) Uani d . 1 . . C
H23A 1.1270 .0517 .5834 .081 Uiso calc R 1 . . H
C24 .9961(3) .12411(18) .64190(19) .0710(9) Uani d . 1 . . C
H24A .9948 .0830 .6855 .085 Uiso calc R 1 . . H
C25 .9166(3) .20564(18) .63888(19) .0626(8) Uani d . 1 . . C
H25A .8647 .2189 .6816 .075 Uiso calc R 1 . . H
C26 .9142(3) .26565(15) .57460(16) .0467(7) Uani d . 1 . . C
H26A .8591 .3188 .5734 .056 Uiso calc R 1 . . H
C27 .9941(2) .24833(15) .50973(15) .0392(6) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0415(11) .0866(13) .0671(14) .0190(10) .0104(10) .0194(11)
O2 .0465(11) .0672(12) .0661(14) -.0013(9) .0237(11) .0135(10)
N1 .0367(12) .0464(12) .0460(15) .0086(10) .0111(12) .0060(11)
N2 .0331(12) .0452(13) .0436(14) -.0034(10) .0041(11) .0008(10)
N3 .0391(12) .0439(13) .0464(14) -.0010(10) .0151(11) .0034(11)
C1 .0503(17) .0481(17) .060(2) .0075(13) .0162(16) -.0032(14)
C2 .061(2) .066(2) .073(2) .0172(16) .0257(18) -.0098(18)
C3 .061(2) .080(2) .060(2) .0039(17) .0274(17) -.0075(18)
C4 .0469(16) .0521(17) .0464(19) -.0060(14) .0137(15) -.0043(15)
C5 .0578(19) .075(2) .049(2) -.0089(16) .0134(16) .0005(17)
C6 .067(2) .061(2) .055(2) -.0085(16) .0057(17) .0134(16)
C7 .0579(19) .0478(18) .063(2) .0088(14) .0039(17) .0068(16)
C8 .0451(16) .0453(16) .055(2) .0002(13) .0150(15) -.0016(15)
C9 .0316(14) .0392(15) .0435(17) -.0041(11) .0070(13) -.0023(13)
C10 .0355(14) .0411(15) .0445(17) -.0017(12) .0147(13) -.0034(13)
C11 .0335(16) .0498(16) .052(2) .0010(13) .0066(14) .0054(14)
C12 .0346(15) .0413(15) .0418(17) -.0073(12) .0035(13) .0030(13)
C13 .0469(16) .0461(16) .0537(19) .0020(13) .0049(15) .0071(15)
C14 .0645(19) .0501(17) .061(2) .0052(15) .0160(17) .0194(15)
C15 .0550(18) .0534(17) .0407(18) -.0040(14) .0126(14) .0102(15)
C16 .0355(14) .0458(16) .0385(17) -.0030(12) .0075(13) .0023(13)
C17 .0348(15) .0529(17) .0405(18) -.0077(13) .0047(13) -.0003(14)
C18 .0338(14) .0433(15) .0410(17) -.0032(12) .0083(13) -.0060(13)
C19 .0541(17) .0530(17) .0437(18) -.0061(14) .0184(15) -.0081(13)
C20 .066(2) .069(2) .060(2) -.0006(16) .0305(18) -.0181(17)
C21 .066(2) .063(2) .074(2) .0151(16) .0260(19) -.0079(18)
C22 .0441(16) .0499(17) .0493(19) .0066(13) .0126(14) -.0013(15)
C23 .072(2) .0574(19) .074(2) .0188(16) .0179(19) .0099(18)
C24 .080(2) .066(2) .068(2) .0110(17) .0202(19) .0204(17)
C25 .064(2) .0673(19) .063(2) .0071(16) .0291(17) .0086(17)
C26 .0426(16) .0515(17) .0477(18) .0034(13) .0145(14) .0063(14)
C27 .0348(14) .0425(15) .0400(17) -.0011(12) .0086(13) -.0040(13)
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 C11 . 1.228(2) ?
O2 C17 . 1.232(2) ?
N1 C11 . 1.355(3) ?
N1 C10 . 1.417(3) ?
N1 H1B . .8600 ?
N2 C16 . 1.339(3) ?
N2 C12 . 1.346(3) ?
N3 C17 . 1.348(2) ?
N3 C18 . 1.423(2) ?
N3 H3B . .8600 ?
C1 C10 . 1.359(3) ?
C1 C2 . 1.397(3) ?
C1 H1A . .9300 ?
C2 C3 . 1.348(3) ?
C2 H2A . .9300 ?
C3 C4 . 1.412(3) ?
C3 H3A . .9300 ?
C4 C5 . 1.407(3) ?
C4 C9 . 1.420(3) ?
C5 C6 . 1.347(3) ?
C5 H5A . .9300 ?
C6 C7 . 1.394(3) ?
C6 H6A . .9300 ?
C7 C8 . 1.361(3) ?
C7 H7A . .9300 ?
C8 C9 . 1.415(3) ?
C8 H8A . .9300 ?
C9 C10 . 1.426(3) ?
C11 C12 . 1.500(3) ?
C12 C13 . 1.379(3) ?
C13 C14 . 1.371(3) ?
C13 H13A . .9300 ?
C14 C15 . 1.376(3) ?
C14 H14A . .9300 ?
C15 C16 . 1.377(3) ?
C15 H15A . .9300 ?
C16 C17 . 1.499(3) ?
C18 C19 . 1.370(3) ?
C18 C27 . 1.425(3) ?
C19 C20 . 1.407(3) ?
C19 H19A . .9300 ?
C20 C21 . 1.347(3) ?
C20 H20A . .9300 ?
C21 C22 . 1.403(3) ?
C21 H21A . .9300 ?
C22 C23 . 1.403(3) ?
C22 C27 . 1.427(3) ?
C23 C24 . 1.347(3) ?
C23 H23A . .9300 ?
C24 C25 . 1.402(3) ?
C24 H24A . .9300 ?
C25 C26 . 1.359(3) ?
C25 H25A . .9300 ?
C26 C27 . 1.410(3) ?
C26 H26A . .9300 ?