#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'M. T. Averbuch-Pouchot'
'A. Durif'
'J. C. Guitel'
_journal_name_full
'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
_journal_page_first              888
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C8 H24 N4 O20 P4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.64(5)
_cell_angle_beta                 105.27(5)
_cell_angle_gamma                99.40(5)
_cell_formula_units_Z            1
_cell_length_a                   7.988(5)
_cell_length_b                   8.449(5)
_cell_length_c                   9.739(5)
_cell_volume                     563.986
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.025
_cod_database_code               2000060
#BEGIN Tags that were not found in dictionaries:
_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
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05