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
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)
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)