data_2000168
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2737
_journal_page_last  2739
loop_
_publ_author_name
 'Hua, D.H.'
 'Saha, S.'
 'Robinson, P.D.'
_chemical_formula_moiety  'C16 H17 N1 O5,0.38(H2 O1)'
_chemical_formula_sum  'C16 H17.76 N1 O5.38'
_chemical_formula_weight  310.16
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a  16.230(10)
_cell_length_b  5.880(10)
_cell_length_c  29.88(2)
_cell_angle_alpha  90
_cell_angle_beta  96.61(7)
_cell_angle_gamma  90
_cell_volume  2834(7)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.454
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1310
_exptl_absorpt_coefficient_mu  0.103
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1 .3961(2) 1.2293(7) .45950(10)
 O2 .6642(2) .1908(7) .47320(10)
 O3 .6913(2) .0376(7) .40510(10)
 O4 .3719(2) .3654(7) .26520(10)
 O5 .2821(2) .4880(7) .31220(10)
 C1 .4495(3) .8690(10)   .4403(2)
 C2 .3899(3) 1.0660(10)    .4349(2)
 C3 .3201(3) 1.0460(10)    .3974(2)
 C4 .3433(4) .9350(10)   .3545(2)
 C4a .3929(3) .7170(10)    .3650(2)
 N5 .4133(3) .6042(7) .32370(10)
 C6 .5015(3) .5850(10)   .3174(2)
 C6a .5480(3) .4830(10)    .3590(2)
 C7 .6013(3) .2980(10)   .3571(2)
 C8 .6362(3) .2140(10)   .3977(2)
 C9 .6197(3) .3070(10)   .4381(2)
 C10 .5681(3) .4870(10)    .4406(2)
 C10a .5317(3) .5780(10)  .3996(2)
 C10b .4728(3) .7770(10)  .3956(2)
 C11 .7042(4) .0090(10)    .4525(2)
 C12 .3578(3) .4770(10)    .2977(2)
 C13 .2168(3) .3590(10)    .2876(2)
 H4a' .360(2) .614(8) .3810(10)
 H10b .503(3) .901(8) .381(2)
 O(W) .5 .043(2) .25
 H(W) .456(4) .130(10)   .256(3)
 H1a .4987 .9184 .4580
 H1b .4247 .7502 .4555
 H3a .2771 .9591 .4080
 H3b .3002 1.1952 .3900
 H4a .2940 .8990 .3354
 H4b .3757 1.0381 .3394
 H6a .5073 .4904 .2922
 H6b .5232 .7315 .3124
 H7 .6128 .2342 .3293
 H10 .5572 .5487 .4687
 H11a .6813 -.1320 .4604
 H11b .7619 .0112 .4624
 H13a .1673 .4471 .2843
 H13b .2078 .2236 .3036
 H13c .2320 .3220 .2588