#------------------------------------------------------------------------------
#$Date: 2013-10-30 14:25:44 +0100 (Wed, 30 Oct 2013) $
#$Revision: 89494 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/00/2000060.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_2000060
_chemical_formula_sum 'C8 H24 N4 O20 P4'
_journal_volume 44
_journal_year 1988
_journal_page_first 888
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
"M.T.Averbuch-Pouchot"
"A.Durif"
"J.C.Guitel"
_cell_volume    563.986
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.826
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.025
_refine_ls_wR_factor_gt 0.025
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.988(5)
_cell_length_b 8.449(5)
_cell_length_c 9.739(5)
_cell_angle_alpha 111.64(5)
_cell_angle_beta 105.27(5)
_cell_angle_gamma 99.40(5)
_cell_formula_units_Z 1
_cell_depositor_comments
;
  Removing duplicated atoms:

  O6A O -0.1306(1) -0.1717(1) -0.1333(1)
  P2A P 0.13897(4) 0.20515(4) -0.01727(3)
  P1A P -0.21214(4) -0.06333(4) -0.22473(3)
  O3A O -0.0719(1) 0.1337(1) -0.1227(1)
  O4A O 0.1902(2) 0.4017(1) 0.0398(1)
  O5A O 0.2438(1) 0.1015(1) -0.0988(1)
  O1A O -0.1959(1) -0.1407(1) -0.3831(1)
  O2A O -0.3890(1) -0.0444(1) -0.2109(1)

  Since they are symmetry equivalents of the other provided atoms
  (therefore, more than one asymmetric unit was originally provided in
  this CIF).

  After this change, the calculated and tha declared chemical formulas
  match.

  Saulius Gra\<zulis
  2013-10-30
;
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.21214(4) 0.06333(4) 0.22473(3)
P2 P -0.13897(4) -0.20515(4) 0.01727(3)
O1 O 0.1959(1) 0.1407(1) 0.3831(1)
O2 O 0.3890(1) 0.0444(1) 0.2109(1)
O3 O 0.0719(1) -0.1337(1) 0.1227(1)
O4 O -0.1902(2) -0.4017(1) -0.0398(1)
O5 O -0.2438(1) -0.1015(1) 0.0988(1)
O6 O 0.1306(1) 0.1717(1) 0.1333(1)
O7 O 0.3388(2) 0.3789(1) 0.7667(1)
O8 O 0.2588(2) 0.4769(2) 0.5822(1)
O9 O 0.3603(2) 0.7754(2) 0.3605(1)
O10 O 0.0937(2) 0.5694(2) 0.2709(1)
N1 N 0.3767(2) 0.6908(2) 1.0066(1)
N2 N 0.2961(2) 0.9942(2) 0.6110(1)
C1 C 0.3206(2) 0.6770(2) 0.8441(2)
C2 C 0.3089(2) 0.4940(2) 0.7282(2)
C3 C 0.1592(2) 0.8211(2) 0.5048(2)
C4 C 0.2183(2) 0.7198(2) 0.3715(2)
H1 H 0.307(3) 0.601(3) 1.007(2)
H2 H 0.362(3) 0.791(3) 1.072(2)
H3 H 0.490(3) 0.695(3) 1.037(3)
H4 H 0.270(3) 1.047(3) 0.694(2)
H5 H 0.308(3) 1.068(3) 0.570(2)
H6 H 0.403(3) 0.974(3) 0.643(3)
H7 H 0.208(3) 0.693(3) 0.816(2)
H8 H 0.415(3) 0.764(3) 0.841(2)
H9 H 0.143(3) 0.749(3) 0.557(2)
H10 H 0.043(3) 0.842(3) 0.465(2)
H11 H 0.240(4) 0.364(4) 0.514(3)
H12 H 0.130(4) 0.515(3) 0.192(3)
_cod_database_code 2000060