#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006098.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_2006098
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  574
_journal_page_last  576
_publ_section_title
;
(Benzyl sym-dibenzo-16-crown-5 ether)lead(II) Dinitrate
;
loop_
_publ_author_name
 'Lin, Ching-Shan'
 'Liu, Lilian Kao'
 'Ueng, Chuen-Her'
_chemical_formula_sum  'C26 H28 N2 O12 Pb'
_chemical_formula_iupac  '[Pb (C26 H28 O6) (N1 O3)2]'
_chemical_formula_weight  767.70
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  14.224(2)
_cell_length_b  8.882(2)
_cell_length_c  22.885(5)
_cell_angle_alpha  90.
_cell_angle_beta  101.470(10)
_cell_angle_gamma  90.
_cell_volume  2833(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.80
_refine_ls_R_factor_obs   .035
_refine_ls_wR_factor_obs   .026
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Pb .30966(3) .22419(3) .08609(2)
 O1 .2196(4) .5019(6) .0531(3)
 O2 .4269(4) .4755(6) .1172(3)
 O3 .4678(5) .3210(6) .0323(3)
 O4 .3385(5) .1034(7) -.0184(3)
 O5 .1815(4) .2819(7) -.0235(3)
 O6 .2665(4) .4090(6) .1683(2)
 O10 .4299(7) .0110(10)
 .1069(4)
 O11 .4249(6) .1412(8) .1795(3)
 O12 .5065(7) -.0660(10)
  .1885(4)
 O13 .2060(10)
 -.0100(10)
 .0806(6)
 O14 .1942(9) .1030(10)
 .1460(5)
 O15 .1266(7) -.0970(9) .1376(6)
 N1 .4559(7) .0270(10)
   .1584(5)
 N2 .1705(8) -.0030(10)
 .1195(7)
 C1 .2289(6) .6120(9) .1003(4)
 C2 .2922(6) .5603(9) .1563(4)
 C3 .3993(6) .5732(9) .1614(4)
 C4 .4869(7) .2300(10)
   -.0160(4)
 C5 .3928(9) .1930(10)
   -.0526(4)
 C6 .2500(10)
   .0500(10)
  -.0490(5)
 C7 .1817(8) .1740(10)
   -.0717(4)
 C8 .2808(6) .3715(9) .2311(4)
 C1A .1530(6) .5310(10)
 .0036(4)
 C2A .1052(6) .6650(10)
 -.0070(4)
 C3A .0373(8) .6840(10)
 -.0594(5)
 C4A .0144(8) .570(2) -.0996(5)
 C5A .0622(8) .4360(10)
 -.0882(5)
 C6A .1305(7) .4140(10)
 -.0375(4)
 C1B .5237(7) .4549(9) .1190(4)
 C2B .5966(7) .5110(10)
 .1640(5)
 C3B .6912(7) .4820(10)
 .1598(6)
 C4B .7103(8) .403(2) .1119(7)
 C5B .6391(8) .3470(10)
 .0683(5)
 C6B .5456(7) .3720(10)
 .0719(5)
 C1C .2002(6) .4270(10)
 .2583(3)
 C2C .1205(7) .3390(10)
 .2552(4)
 C3C .0426(6) .3890(10)
 .2781(4)
 C4C .0463(7) .5270(10)
 .3044(4)
 C5C .1265(8) .6150(10)
 .3084(4)
 C6C .2059(7) .5660(10)
 .2861(4)
 H1 .267 .714 .087
 H1' .163 .647 .110
 H2 .274 .632 .192
 H3 .437 .539 .208
 H3' .421 .691 .157
 H4 .528 .126 -.001
 H4' .532 .290 -.044
 H5 .403 .134 -.092
 H5' .357 .298 -.065
 H6 .257 -.025 -.086
 H6' .216 -.019 -.018
 H7 .106 .131 -.089
 H7' .201 .229 -.111
 H8 .289 .245 .236
 H8' .353 .414 .255
 H2A .120 .762 .025
 H3A -.003 .790 -.073
 H4A -.041 .586 -.140
 H5A .043 .340 -.125
 H2B .577 .577 .204
 H3B .757 .517 .197
 H4B .785 .389 .109
 H5B .661 .286 .030
 H2C .118 .227 .232
 H3C -.023 .318 .276
 H4C -.018 .571 .319
 H5C .126 .725 .330
 H6C .276 .631 .292
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
 Pb O1 . . 2.812(5) yes
 Pb O2 . . 2.792(5) yes
 Pb O3 . . 2.901(5) yes
 Pb O4 . . 2.725(6) yes
 Pb O5 . . 2.839(6) yes
 Pb O6 . . 2.658(5) yes
 Pb O10 . . 2.533(7) yes
 Pb O11 . . 2.531(7) yes
 Pb O13 . . 2.537(9) yes
 Pb O14 . . 2.574(9) yes
 O1 C1 . . 1.443(10) no
 O1 C1A . . 1.349(11) no
 O2 C3 . . 1.444(10) no
 O2 C1B . . 1.381(11) no
 O3 C4 . . 1.438(11) no
 O3 C6B . . 1.359(13) no
 O4 C5 . . 1.443(13) no
 O4 C6 . . 1.398(16) no
 O5 C7 . . 1.462(12) no
 O5 C6A . . 1.386(13) no
 O6 C2 . . 1.434(10) no
 O6 C8 . . 1.450(10) no
 O10 N1 . . 1.172(14) no
 O11 N1 . . 1.240(13) no
 O12 N1 . . 1.217(13) no
 O13 N2 . . 1.110(16) no
 O14 N2 . . 1.134(15) no
 O15 N2 . . 1.168(13) no
 C1 C2 . . 1.485(13) no
 C1 H1 . . 1.129(8) no
 C1 H1' . . 1.045(8) no
 C2 C3 . . 1.509(12) no
 C2 H2 . . 1.107(7) no
 C3 H3 . . 1.137(9) no
 C3 H3' . . 1.098(8) no
 C4 C5 . . 1.470(16) no
 C4 H4 . . 1.110(9) no
 C4 H4' . . 1.121(9) no
 C5 H5 . . 1.082(8) no
 C5 H5' . . 1.072(9) no
 C6 C7 . . 1.488(17) no
 C6 H6 . . 1.103(10) no
 C6 H6' . . 1.113(11) no
 C7 H7 . . 1.133(10) no
 C7 H7' . . 1.104(10) no
 C8 C1C . . 1.493(11) no
 C8 H8 . . 1.134(8) no
 C8 H8' . . 1.126(8) no
 C1A C2A . . 1.369(13) no
 C1A C6A . . 1.394(15) no
 C2A C3A . . 1.393(16) no
 C2A H2A . . 1.130(9) no
 C3A C4A . . 1.37(2)   no
 C3A H3A . . 1.115(11) no
 C4A C5A . . 1.372(18) no
 C4A H4A . . 1.103(11) no
 C5A C6A . . 1.371(15) no
 C5A H5A . . 1.183(11) no
 C1B C2B . . 1.399(15) no
 C1B C6B . . 1.394(14) no
 C2B C3B . . 1.391(15) no
 C2B H2B . . 1.169(10) no
 C3B C4B . . 1.38(2)   no
 C3B H3B . . 1.170(12) no
 C4B C5B . . 1.37(2)   no
 C4B H4B . . 1.081(11) no
 C5B C6B . . 1.367(14) no
 C5B H5B . . 1.127(11) no
 C1C C2C . . 1.367(13) no
 C1C C6C . . 1.385(13) no
 C2C C3C . . 1.389(13) no
 C2C H2C . . 1.124(9) no
 C3C C4C . . 1.358(15) no
 C3C H3C . . 1.118(9) no
 C4C C5C . . 1.375(16) no
 C4C H4C . . 1.108(9) no
 C5C C6C . . 1.399(13) no
 C5C H5C . . 1.097(9) no
 C6C H6C . . 1.132(9) no