#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004921.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_2004921
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1232
_journal_page_last     1236
_publ_section_title
;
Structure-Based Rationalization of the
Ionophore Character of Lead-Selective
Amide--Ether--Amine-Containing Macrocycles:
2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and
2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione--Water (1/2)
;
_chemical_formula_iupac     'C14 H19 N3 O4 , 2H2 O'
_chemical_formula_moiety     'C14 H19 N3 O4 , 2H2 O'
_chemical_formula_sum     'C14 H23 N3 O6'
_chemical_formula_weight     329.352
_symmetry_cell_setting     'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,-y,+z'
'1/2+x,1/2+y,1/2+z'
'+x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'I a'
_cell_length_a     7.3684(9)
_cell_length_b     22.641(3)
_cell_length_c     10.479(2)
_cell_angle_alpha     90
_cell_angle_beta     110.440(10)
_cell_angle_gamma     90
_cell_volume     1638.1(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.35
_exptl_crystal_density_meas     1.342
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .39886 .02470(10)
                   .33506 .046(2)
O2 .6907(10) .0378(2) .6821(6) .063(3)
O3 .1016(10)
            -0.1777(2) -.0283(6) .064(2)
O4 .1995(9) -.0378(2) .1304(6) .046(2)
O5 .1346(10)
            -0.1573(2) .7168(6) .069(3)
O6 -.0869(11)
             -0.2130(2) .4761(6) .075(3)
N1 .5832(11) -.0410(2) .5424(6) .049(3)
N2 .5235(11)
            -0.1565(2) .4582(7) .051(3)
N3 .2763(11)
            -0.1472(2) .1856(7) .053(3)
C1 .5166(12) .0570(3) .4496(7) .045(3)
C2 .6037(11) .0165(3) .5683(7) .043(3)
C3 .6608(12) -.0872(3) .6451(7) .056(3)
C4 .5454(12)
            -0.1431(3) .5972(8) .056(4)
C5 .3862(13)
            -0.2029(3) .3953(8) .060(4)
C6 .3458(14)
            -0.2054(3) .2445(8) .065(4)
C7 .1645(12)
            -0.1387(3) .0577(7) .045(3)
C8 .1092(11) -.0749(3) .0157(7) .045(3)
C9 .1874(11) .0224(2) .1086(7) .037(3)
C10 .0801(11) .0492(3) -.0116(7) .045(3)
C11 .1920(12) .1440(3) .0862(8) .051(3)
C12 .0833(11) .1111(3) -.0226(7) .050(3)
C13 .3017(11) .1170(2) .2090(7) .044(3)
C14 .2992(11) .0564(2) .2202(7) .036(3)
H10 .5049
         -0.0539 .4453 .040
H20 .5943
         -0.1344 .4062 .040
H30 .3176
         -0.1116 .2484 .040
H11 .4399 .0905 .4723 .040
H12 .6149 .0818 .4273 .040
H31 .6649
         -0.0738 .7404 .040
H32 .8064
         -0.0929 .6704 .040
H41 .6044
         -0.1783 .6589 .040
H42 .4173
         -0.1419 .6115 .040
H51 .2619
         -0.1972 .4186 .040
H52 .4284
         -0.2414 .4458 .040
H61 .4599
         -0.2208 .2216 .040
H62 .2499
         -0.2388 .1971 .040
H81 .1422
         -0.0636
                -0.0651 .040
H82
   -0.0342
          -0.0699
                 -0.0208 .040
H100
    -0.0005 .0248
                 -0.0908 .040
H110 .1966 .1884 .0807 .040
H120 .0059 .1317
                -0.1115 .040
H130 .3835 .1416 .2892 .040
H111 .0383
          -0.1630 .7759 .040
H112 .1403
          -0.1155 .7028 .040
H211
    -0.0430
           -0.2500 .4868 .040
H212
    -0.0140
           -0.1967 .5612 .040