#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002018.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_2002018
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 404
_journal_page_last 406
loop_
_publ_author_name
'Kubono, K.'
'Asaka, N.'
'Isoda, S.'
'Kobayashi, T.'
'Taga, T.'
_chemical_formula_moiety 'C30 H18 N3 O6 P3, C8 H10'
_chemical_formula_sum 'C38 H28 N3 O6 P3'
_chemical_formula_weight 715.58
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_space_group_name_Hall '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z-3/2
-x,1-y,1-z
_cell_length_a 10.609(4)
_cell_length_b 13.705(7)
_cell_length_c 23.535(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3422(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 19
_cell_measurement_theta_min 17.1
_cell_measurement_theta_max 19.5
_cell_measurement_temperature 293
_exptl_crystal_description 'prism'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.389
_exptl_crystal_density_meas 1.38
_exptl_absorpt_coefficient_mu 2.034
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'Rigaku AFC-5RU'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 5256
_diffrn_reflns_av_R_equivalents 0.0194
_diffrn_reflns_theta_max 60
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_limit_l_max 26
_diffrn_standards_number 3
_diffrn_standards_interval_count 56
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 5
_reflns_number_total 2768
_reflns_number_observed 2231
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.0410
_refine_ls_wR_factor_obs 0.0484
_refine_ls_goodness_of_fit_obs 2.24
_refine_ls_number_reflns 2200
_refine_ls_number_parameters 284
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/[\s^2^(F~o~)+(0.023F~o~)^2^]'
_refine_ls_shift/esd_max 0.4
_refine_diff_density_max 0.78
_refine_diff_density_min -0.42
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 .01199(6) .73229(5) .69157(3)
P2 .0 .55760(6) .75
N1 .0109(2) .61750(10)
 .69349(8)
N2 .0 .7869(2) .75
O1 -.0920(2) .77100(10)
  .64772(7)
O2 .1333(2) .77040(10)
 .65776(7)
O3 -.1128(2) .48010(10)
  .74550(8)
C1 -.0900(2) .8315(2) .54950(10)
C2 -.0326(2) .8036(2) .59800(10)
C3 .0980(2) .8044(2) .60390(10)
C4 .1755(2) .8326(2) .56190(10)
C5 .1957(3) .8910(2) .46300(10)
C6 .1416(3) .9168(2) .41300(10)
C7 .0113(3) .9163(2) .40660(10)
C8 -.0639(3) .8898(2) .45060(10)
C9 -.0123(3) .8615(2) .50360(10)
C10 .1207(3) .8621(2) .50970(10)
C11 -.1333(2) .3025(2) .74490(10)
C12 -.0654(2) .3852(2) .74760(10)
C13 -.0654(3) .0365(2) .74780(10)
C14 -.1292(3) .1222(2) .74550(10)
C15 -.0668(2) .2126(2) .74740(10)
C16 .0191(3) .5595(2) .45210(10)
C17 .0614(3) .5868(2) .50500(10)
C18 .0430(3) .5289(2) .55190(10)
C19 .0424(3) .6218(3) .40070(10)
HC1 -.178(2) .831(2) .5455(8)
HC4 .258(2) .8310(10)
.5655(8)
HC5 .286(2) .887(2) .4680(9)
HC6 .193 .932(2) .3820(10)
HC7 -.024(2) .934(2) .3710(10)
HC8 -.149(2) .889(2) .4479(8)
HC11 -.218(2) .305(2) .7407(9)
HC13 -.105(2) -.022(2) .7480(8)
HC14 -.218(2) .122(2) .7410(9)
HC17 .104(2) .645(2) .5100(10)
HC18 .074(2) .546(2) .586(2)
HC19a .107(3) .602(3) .3780(10)
HC19B -.030(3) .625(3) .373(2)
HC19C .062(3) .680(3) .408(2)