#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200212.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_2200212
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o309
_journal_page_last  o311
_publ_section_title
;
2,7-Dioxa-15,19-diazatricyclo[19,4,0,0^8,13^]pentacosa-
8,10,12,21,23,25(1)-hexaene
;
loop_
_publ_author_name
  'H\"okelek, Tuncer'
  'Kaya, Elif Ece'
  'K\?il\?i\,c, Zeynel'
_chemical_formula_moiety  'C21 H24 N2 O2'
_chemical_formula_sum  'C21 H24 N2 O2'
_chemical_formula_iupac  'C21 H24 N2 O2'
_chemical_formula_weight  336.43
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  14.231(8)
_cell_length_b  15.6630(14)
_cell_length_c  8.206(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.044(8)
_cell_angle_gamma  90.00
_cell_volume  1781.9(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.255
_diffrn_ambient_temperature  293(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  .13740(5)  .49049(5)  .25488(12)  .0515(3) Uani d . 1 . . O
  N1  .14349(6)  .23658(6)  .30725(12)  .0448(3) Uani d . 1 . . N
  C9  .21554(7)  .45222(7)  .21602(14)  .0417(3) Uani d . 1 . . C
  C4  .21878(7)  .36282(7)  .23047(13)  .0392(3) Uani d . 1 . . C
  C3  .14552(7)  .31686(7)  .29760(13)  .0396(3) Uani d . 1 . . C
  H31  .0989  .3483  .3344  .054(4) Uiso calc R 1 . . H
  C7  .36222(9)  .45047(8)  .11910(17)  .0551(3) Uani d . 1 . . C
  H71  .4107  .4797  .0830  .069(4) Uiso calc R 1 . . H
  C10  .13676(8)  .58169(7)  .27145(15)  .0448(3) Uani d . 1 . . C
  H101  .1388  .6089  .1661  .053(4) Uiso calc R 1 . . H
  H102  .1920  .6006  .3559  .048(3) Uiso calc R 1 . . H
  C5  .29414(8)  .31938(8)  .18443(15)  .0458(3) Uani d . 1 . . C
  H51  .2966  .2601  .1916  .054(4) Uiso calc R 1 . . H
  C2  .06875(8)  .19826(7)  .37952(14)  .0441(3) Uani d . 1 . . C
  H21  .0331  .2429  .4210  .048(3) Uiso calc R 1 . . H
  H22  .0985  .1622  .4732  .049(3) Uiso calc R 1 . . H
  C6  .36528(9)  .36251(8)  .12842(16)  .0540(3) Uani d . 1 . . C
  H61  .4149  .3326  .0972  .070(4) Uiso calc R 1 . . H
  C11  .04434(8)  .60372(7)  .32230(15)  .0461(3) Uani d . 1 . . C
  H111  .0510  .6598  .3738  .056(4) Uiso calc R 1 . . H
  H112  .0343  .5630  .4058  .055(4) Uiso calc R 1 . . H
  C1  .0000  .14535(9)  .2500  .0410(4) Uani d S 1 . . C
  H11  -.0374  .1088  .3069  .045(3) Uiso d R 1 . . H
  C8  .28829(8)  .49578(8)  .16253(16)  .0509(3) Uani d . 1 . . C
  H81  .2872  .5551  .1561  .055(4) Uiso calc R 1 . . H
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  .0404(5)  .0348(4)  .0850(6)  -.0048(3)  .0262(4)  -.0088(4)
  N1  .0400(5)  .0412(5)  .0545(6)  -.0019(4)  .0135(4)  -.0035(4)
  C9  .0349(5)  .0429(6)  .0481(6)  -.0053(4)  .0109(4)  -.0107(4)
  C4  .0339(5)  .0423(6)  .0405(5)  -.0039(4)  .0066(4)  -.0076(4)
  C3  .0357(5)  .0418(6)  .0410(6)  -.0008(4)  .0080(4)  -.0072(4)
  C7  .0430(6)  .0617(8)  .0663(8)  -.0136(6)  .0242(6)  -.0126(6)
  C10  .0433(6)  .0344(6)  .0572(7)  -.0046(5)  .0127(5)  -.0034(5)
  C5  .0424(6)  .0448(6)  .0510(7)  .0015(5)  .0119(5)  -.0069(5)
  C2  .0457(6)  .0434(6)  .0448(6)  .0000(5)  .0139(5)  .0021(5)
  C6  .0417(6)  .0614(8)  .0630(7)  .0008(5)  .0207(5)  -.0139(6)
  C11  .0474(7)  .0390(6)  .0529(7)  -.0001(5)  .0135(5)  -.0068(5)
  C1  .0439(8)  .0316(7)  .0511(9)  .000  .0180(7)  .000
  C8  .0450(7)  .0456(7)  .0650(8)  -.0124(5)  .0184(6)  -.0109(5)
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 C9 . 1.3629(14) yes
  O1 C10 . 1.4350(13) yes
  N1 C3 . 1.2607(14) yes
  N1 C2 . 1.4587(15) yes
  C9 C8 . 1.3912(16) no
  C9 C4 . 1.4052(16) yes
  C4 C5 . 1.3924(16) no
  C4 C3 . 1.4724(16) yes
  C3 H31 .  .9300 no
  C7 C6 . 1.3799(19) no
  C7 C8 . 1.3808(17) no
  C7 H71 .  .9300 no
  C10 C11 . 1.5069(18) yes
  C10 H101 .  .9700 no
  C10 H102 .  .9700 no
  C5 C6 . 1.3793(17) no
  C5 H51 .  .9300 no
  C2 C1 . 1.5181(14) yes
  C2 H21 .  .9700 no
  C2 H22 .  .9700 no
  C6 H61 .  .9300 no
  C11 C11 2 1.525(2) yes
  C11 H111 .  .9700 no
  C11 H112 .  .9700 no
  C1 C2 2 1.5181(14) no
  C1 H11 .  .9700 no
  C8 H81 .  .9300 no