#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013962.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_2013962
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o321
_journal_page_last  o324
_publ_section_title
;
Two oxazane macrocycles
;
loop_
_publ_author_name
  'Philip J. Cox'
  'Paul Kong Thoo Lin'
_chemical_formula_moiety  'C10 H28 N4 O4 4+, 4Cl 1-'
_chemical_formula_sum  'C10 H28 Cl4 N4 O4'
_chemical_formula_iupac  'C10 H28 N4 O4 4+, 4Cl 1-'
_chemical_formula_weight  410.16
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.6921(2)
_cell_length_b  8.3920(2)
_cell_length_c  8.6696(3)
_cell_angle_alpha  67.409(2)
_cell_angle_beta  68.128(2)
_cell_angle_gamma  88.967(2)
_cell_volume  474.37(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.436
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
  Cl1 0.32480(5) 0.15909(5) 0.36436(5) 0.01571(13) Uani d . 1 . . Cl
  Cl2 0.84740(5) 0.26379(5) 0.87007(5) 0.01947(14) Uani d . 1 . . Cl
  O1 0.54871(14) 0.29156(14) 0.58324(14) 0.0143(3) Uani d . 1 . . O
  N2 0.70790(17) 0.21150(16) 0.60752(17) 0.0123(3) Uani d . 1 . . N
  H2A 0.6895 0.0952 0.6308 0.015 Uiso calc R 1 . . H
  H2B 0.7236 0.2206 0.7041 0.015 Uiso calc R 1 . . H
  C3 0.8764(2) 0.3029(2) 0.4382(2) 0.0145(3) Uani d . 1 . . C
  H3A 0.9912 0.2701 0.4616 0.017 Uiso calc R 1 . . H
  H3B 0.8798 0.4302 0.4033 0.017 Uiso calc R 1 . . H
  C4 0.8817(2) 0.2629(2) 0.2805(2) 0.0151(3) Uani d . 1 . . C
  H4A 1.0095 0.3075 0.1816 0.018 Uiso calc R 1 . . H
  H4B 0.8609 0.1347 0.3210 0.018 Uiso calc R 1 . . H
  N5 0.73925(18) 0.33915(16) 0.20681(17) 0.0127(3) Uani d . 1 . . N
  H5A 0.7546 0.3175 0.1065 0.015 Uiso calc R 1 . . H
  H5B 0.6189 0.2908 0.2932 0.015 Uiso calc R 1 . . H
  O6 0.76719(14) 0.52168(13) 0.15796(14) 0.0135(2) Uani d . 1 . . O
  C7 0.6143(2) 0.6011(2) 0.1116(2) 0.0136(3) Uani d . 1 . . C
  H7A 0.4899 0.5393 0.2097 0.016 Uiso calc R 1 . . H
  H7B 0.6200 0.5973 -0.0029 0.016 Uiso calc R 1 . . H
  C8 0.6429(2) 0.7871(2) 0.0894(2) 0.0139(3) Uani d . 1 . . C
  H8A 0.5483 0.8502 0.0472 0.017 Uiso calc R 1 . . H
  H8B 0.7701 0.8441 -0.0060 0.017 Uiso calc R 1 . . H
  C9 0.6255(2) 0.8042(2) 0.2626(2) 0.0158(3) Uani d . 1 . . C
  H9A 0.7345 0.7610 0.2924 0.019 Uiso calc R 1 . . H
  H9B 0.6314 0.9291 0.2409 0.019 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
  Cl1 0.0148(2) 0.0153(2) 0.0167(2) 0.00085(15) -0.00585(17) -0.00649(16)
  Cl2 0.0181(2) 0.0280(3) 0.0153(2) -0.00110(17) -0.00643(17) -0.01186(18)
  O1 0.0106(5) 0.0201(6) 0.0128(5) 0.0053(4) -0.0053(4) -0.0068(5)
  N2 0.0123(6) 0.0146(7) 0.0123(6) 0.0044(5) -0.0062(5) -0.0066(5)
  C3 0.0103(7) 0.0175(8) 0.0135(8) 0.0012(6) -0.0039(6) -0.0048(6)
  C4 0.0154(8) 0.0165(8) 0.0121(7) 0.0054(6) -0.0043(6) -0.0056(6)
  N5 0.0147(6) 0.0113(7) 0.0116(6) -0.0002(5) -0.0043(5) -0.0050(5)
  O6 0.0144(5) 0.0099(5) 0.0181(6) 0.0015(4) -0.0084(5) -0.0055(4)
  C7 0.0138(8) 0.0163(8) 0.0137(7) 0.0033(6) -0.0082(7) -0.0065(6)
  C8 0.0134(8) 0.0139(8) 0.0125(7) 0.0020(6) -0.0037(6) -0.0050(6)
  C9 0.0110(7) 0.0189(8) 0.0180(8) 0.0008(6) -0.0027(7) -0.0107(7)
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 N2 . 1.4314(15) ?
  O1 C9 2_666 1.4518(18) ?
  N2 C3 . 1.4752(19) ?
  N2 H2A . 0.92 ?
  N2 H2B . 0.92 ?
  C3 C4 . 1.514(2) ?
  C3 H3A . 0.99 ?
  C3 H3B . 0.99 ?
  C4 N5 . 1.4836(19) ?
  C4 H4A . 0.99 ?
  C4 H4B . 0.99 ?
  N5 O6 . 1.4204(15) ?
  N5 H5A . 0.92 ?
  N5 H5B . 0.92 ?
  O6 C7 . 1.4516(17) ?
  C7 C8 . 1.508(2) ?
  C7 H7A . 0.99 ?
  C7 H7B . 0.99 ?
  C8 C9 . 1.519(2) ?
  C8 H8A . 0.99 ?
  C8 H8B . 0.99 ?
  C9 H9A . 0.99 ?
  C9 H9B . 0.99 ?
_cod_database_code 2013962