#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010313.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_2010313
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2067
_journal_page_last  2069
loop_
_publ_author_name
  'Zhu, N.'
  'Reynolds, M.'
  'Klein, C.L.'
  'Trudell, M.'
_chemical_formula_sum  'C16 H19 N O4'
_chemical_formula_weight  289.3
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  9.2930(10)
_cell_length_b  10.189(2)
_cell_length_c  15.259(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1444.8
_cell_formula_units_Z  4
_cell_measurement_temperature  105(2)
_exptl_crystal_density_diffrn  1.33
_refine_ls_R_factor_obs  0.040
_refine_ls_wR_factor_obs  0.050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .36020(10)
  .95350(10)
  .15980(7)
  O2 .31530(10)
  .82790(10)
  .04162(7)
  O3 .4711(2) 1.19940(10)
  .27013(8)
  O4 .52050(10)
  1.01390(10)
  .34251(7)
  N .6792(2) 1.23230(10)
  .12094(9)
  C1 .7257(2) 1.1092(2) .16250(10)
  C2 .5985(2) 1.02450(10)
  .19629(9)
  C3 .4943(2) .9972(2) .12060(10)
  C4 .4661(2) 1.1161(2) .06260(10)
  C5 .6087(2) 1.1852(2) .04100(10)
  C6 .7223(2) 1.0907(2) .00420(10)
  C7 .8029(2) 1.0416(2) .08630(10)
  C8 .2810(2) .86860(10)
  .11318(9)
  C9 .1463(2) .83140(10)
  .15947(9)
  C10 .0565(2) .7393(2) .11980(10)
  C11 -.0690(2) .7009(2) .16090(10)
  C12 -.1059(2) .7533(2) .24160(10)
  C13 -.0173(2) .8457(2) .28050(10)
  C14 .1093(2) .8845(2) .23980(10)
  C15 .5231(2) 1.0906(2) .27150(10)
  C16 .4508(2) 1.0678(2) .41890(10)
  H10 .082 .702 .064
  H11 -.133 .639 .132
  H12 -.190 .723 .272
  H13 -.045 .883 .335
  H14 .171 .948 .267
  H1 .784 1.122 .213
  H2 .636 .943 .217
  H3 .535 .932 .083
  H4A .421 1.088 .010
  H4B .404 1.175 .092
  H5 .583 1.253 .000
  H6A .678 1.019 -.025
  H6B .786 1.134 -.034
  H7A .902 1.066 .084
  H7B .796 .948 .091
  H16A .454 1.005 .466
  H16B .353 1.087 .406
  H16C .499 1.145 .437
  HN .613 1.279 .158
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 C3 . . 1.452(2) yes
  O1 C8 . . 1.340(2) yes
  O2 C8 . . 1.211(2) yes
  O3 C15 . . 1.209(2) yes
  O4 C15 . . 1.336(2) yes
  O4 C16 . . 1.443(2) yes
  N C1 . . 1.470(2) yes
  N C5 . . 1.465(2) yes
  C1 C2 . . 1.551(2) yes
  C1 C7 . . 1.530(2) yes
  C2 C3 . . 1.533(2) yes
  C2 C15 . . 1.504(2) yes
  C3 C4 . . 1.524(2) yes
  C4 C5 . . 1.537(3) yes
  C5 C6 . . 1.536(3) yes
  C6 C7 . . 1.544(3) yes
  C8 C9 . . 1.487(2) yes
  C9 C10 . . 1.394(2) yes
  C9 C14 . . 1.383(2) yes
  C10 C11 . . 1.381(3) yes
  C11 C12 . . 1.384(3) yes
  C12 C13 . . 1.384(3) yes
  C13 C14 . . 1.388(3) yes
_cod_database_code 2010313