#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010718.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_2010718
loop_
_publ_author_name
'Bryan, Jeffrey C.'
'Lavis, Jer\^ome M.'
'Hay, Benjamin P.'
'Sachleben, Richard A.'
_publ_section_title
;
N-Ethyl-azatribenzo-21-crown-7
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              391
_journal_page_last               392
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C28 H33 N O6'
_chemical_formula_moiety         'C28 H33 N O6'
_chemical_formula_structural     'C28 H33 N O6'
_chemical_formula_sum            'C28 H33 N O6'
_chemical_formula_weight         479.6
_chemical_name_common            'N-ethyl, aza,tribenzo-21-crown-7'
_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
_cell_angle_beta                 98.977(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0160(12)
_cell_length_b                   23.084(3)
_cell_length_c                   9.9323(12)
_cell_measurement_temperature    173
_cell_volume                     2494.8(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.28
_[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               2010718
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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 .0348(7) .0233(6) .0321(7) -.0042(5) .0066(5) -.0037(5)
O2 .0352(7) .0194(6) .0321(6) -.0015(5) .0018(5) .0041(5)
O3 .0329(7) .0247(7) .0355(7) .0030(5) .0039(5) -.0007(5)
O4 .0283(6) .0193(6) .0326(6) .0015(5) .0089(5) .0017(5)
O5 .0289(6) .0199(6) .0289(6) -.0031(5) .0083(5) -.0063(5)
O6 .0328(7) .0166(6) .0322(6) -.0023(5) .0096(5) -.0040(5)
N .0338(8) .0164(7) .0257(7) .0024(6) .0030(6) -.0012(6)
C1 .0278(9) .0206(9) .0329(10) .0017(7) .0016(7) .0065(7)
C2 .0281(9) .0191(8) .0332(9) .0007(7) .0004(7) .0063(7)
C3 .0392(11) .0283(10) .0382(10) .0024(8) .0095(9) .0041(8)
C4 .0324(10) .0348(11) .0494(12) -.0017(8) .0089(9) .0121(9)
C5 .0335(10) .0278(10) .0467(12) -.0063(8) -.0033(9) .0105(9)
C6 .0370(10) .0234(9) .0341(10) -.0030(8) -.0016(8) .0031(8)
C7 .0426(10) .0182(9) .0305(9) .0051(8) .0088(8) .0037(7)
C8 .0369(10) .0207(9) .0420(10) .0025(8) .0158(8) -.0005(8)
C9 .0275(9) .0239(9) .0276(9) -.0021(7) .0026(7) -.0052(7)
C10 .0251(9) .0237(9) .0250(8) -.0033(7) .0045(7) -.0056(7)
C11 .0272(9) .0271(9) .0348(10) -.0008(7) .0028(7) -.0061(8)
C12 .0241(9) .0379(11) .0441(11) .0008(8) .0066(8) -.0113(9)
C13 .0330(10) .0458(12) .0440(11) -.0091(9) .0157(9) -.0068(9)
C14 .0385(11) .0321(10) .0372(10) -.0088(8) .0092(8) -.0006(8)
C15 .0308(9) .0168(8) .0273(9) .0027(7) .0025(7) -.0010(7)
C16 .0307(9) .0161(8) .0264(9) -.0003(7) .0030(7) -.0042(7)
C17 .0245(8) .0204(8) .0224(8) .0022(7) .0009(7) .0006(7)
C18 .0265(8) .0178(8) .0237(8) .0002(7) .0014(7) .0023(7)
C19 .0329(9) .0233(9) .0275(9) .0046(7) .0051(7) .0006(7)
C20 .0248(9) .0326(10) .0358(10) .0033(8) .0082(7) .0042(8)
C21 .0272(9) .0256(9) .0424(11) -.0041(8) .0051(8) .0013(8)
C22 .0306(9) .0201(9) .0334(9) -.0007(7) .0026(7) -.0032(7)
C23 .0368(10) .0186(9) .0338(10) .0004(7) .0094(8) -.0058(7)
C24 .0345(10) .0207(9) .0291(9) .0008(7) .0076(8) -.0037(7)
C25 .0359(10) .0198(9) .0276(9) .0019(7) .0030(7) -.0004(7)
C26 .0425(11) .0211(9) .0295(9) -.0039(8) .0031(8) -.0026(7)
C27 .0407(10) .0223(9) .0297(9) .0029(8) .0006(8) .0020(8)
C28 .0694(15) .0453(12) .0281(10) .0131(11) -.0008(10) -.0054(9)
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_occupancy
_atom_site_type_symbol
O1 .22952(11) .42669(5) -.01095(12) .0299(4) Uani 1.000 O
O2 .21392(11) .48253(5) .22514(12) .0293(4) Uani 1.000 O
O3 .29218(11) .59750(5) .35069(12) .0312(4) Uani 1.000 O
O4 .28088(10) .70145(5) .21709(11) .0263(3) Uani 1.000 O
O5 .38584(10) .71160(5) -.02061(11) .0255(3) Uani 1.000 O
O6 .42470(10) .61440(5) -.14273(11) .0267(4) Uani 1.000 O
N .37255(13) .46256(6) -.24132(13) .0255(4) Uani 1.000 N
C1 .1308(2) .41372(7) .0519(2) .0274(5) Uani 1.000 C
C2 .1226(2) .44409(7) .1723(2) .0273(5) Uani 1.000 C
C3 .0261(2) .43395(8) .2424(2) .0349(6) Uani 1.000 C
C4 -.0640(2) .39354(8) .1945(2) .0386(6) Uani 1.000 C
C5 -.0563(2) .36372(8) .0757(2) .0370(6) Uani 1.000 C
C6 .0407(2) .37333(7) .0050(2) .0323(6) Uani 1.000 C
C7 .2063(2) .53738(7) .1546(2) .0301(5) Uani 1.000 C
C8 .3091(2) .57575(7) .2178(2) .0322(6) Uani 1.000 C
C9 .19314(15) .63401(7) .3511(2) .0265(5) Uani 1.000 C
C10 .18538(15) .68787(7) .2838(2) .0245(5) Uani 1.000 C
C11 .08602(15) .72370(8) .2922(2) .0299(5) Uani 1.000 C
C12 -.0029(2) .70772(8) .3702(2) .0352(6) Uani 1.000 C
C13 .0058(2) .65528(9) .4384(2) .0399(6) Uani 1.000 C
C14 .1035(2) .61854(8) .4271(2) .0356(6) Uani 1.000 C
C15 .2706(2) .75388(7) .1388(2) .0252(5) Uani 1.000 C
C16 .38233(15) .75920(7) .0718(2) .0246(5) Uani 1.000 C
C17 .48809(14) .70980(7) -.0838(2) .0227(5) Uani 1.000 C
C18 .50761(14) .65777(7) -.1516(2) .0229(5) Uani 1.000 C
C19 .6075(2) .65343(7) -.2199(2) .0279(5) Uani 1.000 C
C20 .6881(2) .69952(8) -.2223(2) .0307(6) Uani 1.000 C
C21 .6685(2) .75034(8) -.1564(2) .0318(6) Uani 1.000 C
C22 .5692(2) .75541(7) -.0869(2) .0283(5) Uani 1.000 C
C23 .4473(2) .56049(7) -.2071(2) .0293(6) Uani 1.000 C
C24 .3623(2) .51541(7) -.1624(2) .0278(5) Uani 1.000 C
C25 .3723(2) .40851(7) -.1641(2) .0280(5) Uani 1.000 C
C26 .2535(2) .38928(7) -.1194(2) .0313(6) Uani 1.000 C
C27 .2905(2) .46296(7) -.3718(2) .0314(5) Uani 1.000 C
C28 .3245(2) .41845(9) -.4704(2) .0485(7) Uani 1.000 C
H3 .0212 .4547 .3240 .042 Uiso 1.000 H
H4 -.1303 .3865 .2432 .046 Uiso 1.000 H
H5 -.1182 .3364 .0421 .044 Uiso 1.000 H
H6 .0455 .3522 -.0761 .039 Uiso 1.000 H
H7A .1264 .5561 .1606 .036 Uiso 1.000 H
H7B .2118 .5311 .0572 .036 Uiso 1.000 H
H8A .3871 .5538 .2270 .039 Uiso 1.000 H
H8B .3159 .6090 .1563 .039 Uiso 1.000 H
H11 .0786 .7594 .2442 .036 Uiso 1.000 H
H12 -.0698 .7329 .3767 .042 Uiso 1.000 H
H13 -.0545 .6445 .4924 .048 Uiso 1.000 H
H14 .1087 .5822 .4725 .043 Uiso 1.000 H
H15A .2644 .7876 .1990 .030 Uiso 1.000 H
H15B .1959 .7527 .0691 .030 Uiso 1.000 H
H16A .3801 .7963 .0213 .029 Uiso 1.000 H
H16B .4570 .7589 .1416 .029 Uiso 1.000 H
H19 .6212 .6185 -.2656 .033 Uiso 1.000 H
H20 .7565 .6960 -.2693 .037 Uiso 1.000 H
H21 .7232 .7820 -.1585 .038 Uiso 1.000 H
H22 .5568 .7905 -.0409 .034 Uiso 1.000 H
H23A .5340 .5486 -.1798 .035 Uiso 1.000 H
H23B .4313 .5648 -.3075 .035 Uiso 1.000 H
H24A .3856 .5073 -.0638 .033 Uiso 1.000 H
H24B .2765 .5297 -.1784 .033 Uiso 1.000 H
H25A .4349 .4121 -.0815 .034 Uiso 1.000 H
H25B .3997 .3771 -.2202 .034 Uiso 1.000 H
H26A .1852 .3916 -.1968 .038 Uiso 1.000 H
H26B .2607 .3486 -.0873 .038 Uiso 1.000 H
H27A .2924 .5019 -.4133 .038 Uiso 1.000 H
H27B .2055 .4556 -.3557 .038 Uiso 1.000 H
H28A .2750 .4246 -.5602 .073 Uiso 1.000 H
H28B .3088 .3796 -.4376 .073 Uiso 1.000 H
H28C .4119 .4223 -.4777 .073 Uiso 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.369(2) yes
O1 C26 . . 1.437(2) yes
O2 C2 . . 1.382(2) yes
O2 C7 . . 1.443(2) yes
O3 C8 . . 1.451(2) yes
O3 C9 . . 1.379(2) yes
O4 C10 . . 1.364(2) yes
O4 C15 . . 1.433(2) yes
O5 C16 . . 1.436(2) yes
O5 C17 . . 1.373(2) yes
O6 C18 . . 1.367(2) yes
O6 C23 . . 1.438(2) yes
N C24 . . 1.464(2) yes
N C25 . . 1.465(2) yes
N C27 . . 1.460(2) yes
C1 C2 . . 1.401(3) no
C1 C6 . . 1.388(3) no
C2 C3 . . 1.379(3) no
C3 C4 . . 1.391(3) no
C4 C5 . . 1.380(3) no
C5 C6 . . 1.385(3) no
C7 C8 . . 1.496(3) no
C9 C10 . . 1.408(2) no
C9 C14 . . 1.380(3) no
C10 C11 . . 1.385(2) no
C11 C12 . . 1.390(3) no
C12 C13 . . 1.383(3) no
C13 C14 . . 1.388(3) no
C15 C16 . . 1.493(3) no
C17 C18 . . 1.410(2) no
C17 C22 . . 1.384(2) no
C18 C19 . . 1.383(3) no
C19 C20 . . 1.388(3) no
C20 C21 . . 1.377(3) no
C21 C22 . . 1.387(3) no
C23 C24 . . 1.512(3) no
C25 C26 . . 1.513(3) no
C27 C28 . . 1.506(3) no
C3 H3 . . .95 no
C4 H4 . . .95 no
C5 H5 . . .95 no
C6 H6 . . .95 no
C7 H7A . . .99 no
C7 H7B . . .99 no
C8 H8A . . .99 no
C8 H8B . . .99 no
C11 H11 . . .95 no
C12 H12 . . .95 no
C13 H13 . . .95 no
C14 H14 . . .95 no
C15 H15A . . .99 no
C15 H15B . . .99 no
C16 H16A . . .99 no
C16 H16B . . .99 no
C19 H19 . . .95 no
C20 H20 . . .95 no
C21 H21 . . .95 no
C22 H22 . . .95 no
C23 H23A . . .99 no
C23 H23B . . .99 no
C24 H24A . . .99 no
C24 H24B . . .99 no
C25 H25A . . .99 no
C25 H25B . . .99 no
C26 H26A . . .99 no
C26 H26B . . .99 no
C27 H27A . . .99 no
C27 H27B . . .99 no
C28 H28A . . .98 no
C28 H28B . . .98 no
C28 H28C . . .98 no