data_2000156
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2678
_journal_page_last  2680
loop_
_publ_author_name
 'Neidle, S.'
 'Webster, G.D.'
 'Jones, G.B.'
 'Thurston, D.E.'
_chemical_formula_sum  'C17 H18 N2 O7'
_chemical_formula_weight  362.14
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  6.6330(10)
_cell_length_b  13.435(2)
_cell_length_c  19.246(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1714.9
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.38
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  760
_exptl_absorpt_coefficient_mu  0.922
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O54 .4197(4) .4418(2) .49530(10)
 O8 -.5575(7) .2920(4) .9287(2)
 O7 -.6260(5) .2293(2) .82460(10)
 O1 .2559(5) .1788(2) .6377(2)
 O56 .7147(5) .4697(3) .5466(2)
 O2 .0083(5) .5407(2) .71160(10)
 O5 -.6687(5) .4278(2) .8086(2)
 N2 .0956(5) .4143(2) .64100(10)
 N1 .0136(5) .2281(2) .7123(2)
 CP6 -.4700(6) .2832(3) .7946(2)
 CP5 -.4917(6) .3869(3) .7853(2)
 CP4 -.3407(6) .4370(3) .7519(2)
 CP3 -.1706(6) .3888(2) .7254(2)
 CP2 -.1526(6) .2848(3) .7341(2)
 C2 -.0156(6) .4524(2) .6927(2)
 C1 .1173(6) .2351(3) .6525(2)
 C51 .0493(6) .3195(3) .6055(2)
 C52 .1679(7) .3284(3) .5379(2)
 C53 .3450(6) .3938(3) .5573(2)
 C54 .2556(6) .4706(3) .6061(2)
 C8 -.867(8) .2053(4) .9116(2)
 C7 -.6691(8) .2464(3) .8923(2)
 C1 -.3054(7) .2353(3) .7703(2)
 C54 .6069(7) .4804(3) .4983(2)
 C55 .6554(9) .5376(4) .4342(2)
 C5 -.6548(8) .5215(3) .8432(2)
 HP4 -.343(5) .510(3) .741(2)
 HN1 .058(5) .182(3) .735(2)
 H51 -.093(5) .312(2) .593(2)
 H53 .479(6) .359(2) .582(2)
 HP1 -.306(6) .160(3) .781(2)
 H521 .070(6) .366(3) .502(2)
 H522 .192(6) .274(3) .516(2)
 H51 .359(6) .488(3) .638(2)
 H542 .207(6) .537(3) .578(2)
 H81 -.997(6) .234(3) .887(2)
 H82 -.876(6) .142(3) .903(2)
 H83 -.912(6) .215(3) .953(2)
 H551 .819(6) .569(3) .447(2)
 H552 .634(6) .515(3) .387(2)
 H553 .640(6) .587(3) .432(2)
 H51 -.806(6) .552(3) .850(2)
 H52 -.636(6) .506(3) .897(2)
 H53 -.599(6) .562(3) .816(2)