#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002024.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_2002024
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 413
_journal_page_last 416
loop_
_publ_author_name
'Beddoes, R.L.'
'Russell, J.R.'
'Garner, C.D.'
'Joule, J.A.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C20 H23 N5 O10'
_chemical_formula_weight 493.43
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2 1'
_symmetry_space_group_name_Hall 'C 2y'
_cell_length_a 22.8050(10)
_cell_length_b 15.1560(10)
_cell_length_c 8.004(2)
_cell_angle_alpha  90
_cell_angle_beta 91.660(10)
_cell_angle_gamma  90
_cell_volume 2765.2(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 39.5
_cell_measurement_theta_max 40
_cell_measurement_temperature 296.0(10)
_exptl_crystal_description 'Prismatic'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.280
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.150
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.185
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.79
_exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min 0.86
_exptl_absorpt_correction_T_max 1.12
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'Rigaku AFC-5R'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 2198
_diffrn_reflns_av_R_equivalents 0.016
_diffrn_reflns_theta_max 60
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_limit_l_max 8
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% -0.10
_reflns_number_total 2138
_reflns_number_observed 1984
_reflns_observed_criterion I>3.0\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.075
_refine_ls_wR_factor_obs 0.091
_refine_ls_goodness_of_fit_obs 4.005
_refine_ls_number_reflns 1984
_refine_ls_number_parameters 315
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme 'w=4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_shift/esd_max <0.01
_refine_diff_density_max 0.84
_refine_diff_density_min -0.40
_refine_ls_extinction_method ?
_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
C1 .4933(3) .5603 .2722(8)
N2 .4499(2) .6191(6) .3119(9)
C3 .3964(3) .5912(7) .3760(10)
C4 .3919(3) .4954(6) .3898(8)
N5 .3417(2) .4620(6) .4458(7)
C6 .3398(2) .3751(6) .4642(7)
C7 .3879(3) .3223(6) .4281(9)
N8 .4373(2) .3539(6) .3695(7)
C9 .4397(2) .4422(6) .3488(7)
N10 .4911(2) .4757(6) .2885(7)
O11 .3600(2) .6454(6) .4210(10)
N12 .5443(2) .5950(6) .2144(8)
C13 .5621(3) .6820(8) .2120(10)
O14 .5304(3) .7405(6) .2540(10)
C15 .6224(4) .6974(8) .157(2)
C16 .2832(2) .3399(6) .5311(7)
O17 .2821(2) .2450(5) .5353(4)
C18 .2734(3) .2037(6) .3873(8)
O19 .2675(3) .2428(6) .2569(6)
C20 .2728(3) .1056(7) .4079(9)
C21 .2761(2) .3717(6) .7099(7)
O22 .3225(2) .3322(5) .8118(5)
C23 .3658(3) .3863(8) .8688(9)
O24 .3655(2) .4647(6) .8557(8)
C25 .4155(4) .3290(10)
 .9410(10)
C26 .2181(3) .3462(6) .7851(8)
O27 .1753(2) .3874(6) .6754(6)
C28 .1202(3) .3575(7) .6730(10)
O29 .1047(2) .3016(6) .7689(9)
C30 .0845(4) .4000(10)
 .541(2)
C31 .2120(3) .3760(6) .9645(8)
O32 .2247(2) .4689(5) .9726(5)
C33 .2131(4) .5103(7) 1.1145(8)
O34 .1928(4) .4725(6) 1.2288(7)
C35 .2278(6) .6029(9) 1.1120(10)
H2 .4564 .6805 .2953
H7 .3851 .2606 .4467
H12 .5711 .5538 .1698
H151 .6404 .6425 .1329
H152 .6214 .7332 .0597
H153 .6444 .7265 .2435
H16 .2512 .3607 .4633
H201 .2418 .0893 .4782
H202 .2672 .0785 .3016
H203 .3092 .0869 .4569
H21 .2801 .4341 .7130
H251 .4012 .2937 1.0294
H252 .4299 .2917 .8562
H253 .4463 .3656 .9832
H26 .2135 .2840 .7791
H301 .0825 .4615 .5625
H302 .1016 .3901 .4363
H303 .0461 .3757 .5403
H311 .1731 .3655 .9990
H312 .2388 .3445 1.0351
H351 .2686 .6096 1.0938
H352 .2059 .6315 1.0255
H353 .2188 .6287 1.2168