data_2000197
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2490
_journal_page_last  2492
loop_
_publ_author_name
 'Robinson, P.D.'
 'Hua, D.H.'
 'Roche, D.'
 'Saha, S.'
_chemical_formula_sum  'C22 H20 O5'
_chemical_formula_weight  364.40
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  11.600(10)
_cell_length_b  20.44(2)
_cell_length_c  7.657(6)
_cell_angle_alpha  91.19(8)
_cell_angle_beta  95.53(8)
_cell_angle_gamma  89.55(7)
_cell_volume  1806(3)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.340
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  768
_exptl_absorpt_coefficient_mu  0.088
_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
 C(1) .8750(10)  .7017(5) .4950(10)
 C(2) .7610(10)  .7156(5) .4460(10)
 C(3) .6770(10)  .6703(6) .4680(10)
 C(4) .7037(9) .6108(6) .5410(10)
 C(4a) .8225(8) .5934(5) .5930(10)
 C(4b) .8650(10)   .5329(5) .6670(10)
 O(5) .7799(6) .4853(4) .6744(9)
 C(6) .8020(9) .4250(6) .7410(10)
 C(6a) .9227(8) .4099(5) .8060(10)
 C(7) .9445(8) .3471(5) .8680(10)
 C(8) 1.0560(10)   .3297(5) .9340(10)
 C(9) 1.1418(9) .3760(6) .9340(10)
 C(10) 1.1204(9) .4367(5) .8680(10)
 C(10a) 1.0078(8) .4576(5) .7980(10)
 C(10b) .9782(8) .5205(5) .7210(10)
 C(11) 1.0585(8) .5703(5) .6990(10)
 C(12) 1.0253(9) .6286(6) .6280(10)
 C(12a) .9079(9) .6410(6) .5710(10)
 C(13) 1.0880(10)    .2617(6) .9980(10)
 C(14) .9930(10)   .2171(5) 1.026(2)
 O(15) .6220(6) .5659(3) .5750(10)
 C(16) .5035(8) .5845(5) .534(2)
 O(17) .7227(6) .3881(4) .7410(10)
 O(18) 1.2049(6) .4837(3) .8776(9)
 C(19) 1.3224(8) .4664(5) .9360(10)
 O(20) 1.0982(6) .6783(4) .6050(10)
 C(21) 1.2140(10)    .6712(6) .682(2)
 C(22) .4308(9) -.1853(5) .4740(10)
 C(23) .3230(10)   -.2055(4) .4120(10)
 C(24) .2270(8) -.1664(6) .4310(10)
 C(25) .2377(8) -.1051(5) .5070(10)
 C(25a) .3497(7) -.0817(4) .5780(10)
 C(25b) .3722(7) -.0202(5) .6650(10)
 O(26) .2770(5) .0206(3) .6783(8)
 C(27) .2826(8) .0808(5) .7600(10)
 C(27a) .3968(8) .1021(5) .8350(10)
 C(28) .3990(8) .1634(5) .9170(10)
 C(29) .4999(9) .1882(5) 1.0000(10)
 C(30) .5993(9) .1494(5) .9990(10)
 C(31) .5986(8) .0886(5) .9190(10)
 C(31a) .4943(8) .0618(5) .8320(10)
 C(31b) .4802(8) -.0014(4) .7410(10)
 C(32) .5734(7) -.0458(5) .7170(10)
 C(33) .5575(8) -.1033(5) .6310(10)
 C(33a) .4464(8) -.1235(5) .5600(10)
 C(34) .5040(10)   .2552(6) 1.0910(10)
 C(35) .513(2) .3068(6) .987(2)
 O(36) .1458(5) -.0649(3) .5270(10)
 C(37) .0341(8) -.0904(5) .467(2)
 O(38) .1929(6) .1111(3) .7600(10)
 O(39) .6930(5) .0480(3) .9257(8)
 C(40) .8034(8) .0733(5) .9930(10)
 O(41) .6451(5) -.1472(3) .6079(8)
 C(42) .7575(8) -.1303(5) .6890(10)
 H(1) .9323 .7332 .4782
 H(2) .7404 .7567 .3955
 H(3) .5982 .6806 .4324
 H(7) .8834 .3163 .8662
 H(9) 1.2181 .3652 .9816
 H(11) 1.1381 .5629 .7350
 H(13a) 1.1321 .2413 .9043
 H(13b) 1.1338 .2665 1.1070
 H(14a) .9429 .2124 .9205
 H(14b) 1.0236 .1755 1.0596
 H(14c) .9498 .2345 1.1163
 H(16a) .4958 .6305 .5488
 H(16b) .4790 .5720 .4167
 H(16c) .4570 .5632 .6114
 H(19a) 1.3689 .5045 .9450
 H(19b) 1.351 .4361 .8553
 H(19c) 1.3246 .4469 1.0485
 H(21a) 1.2490 .7131 .6989
 H(21b) 1.2147 .6505 .77921
 H(21c) 1.2573 .6453 .6063
 H(22) .4959 -.2127 .4598
 H(23) .3136 -.2472 .3555
 H(24) .1522 -.1823 .3909
 H(28) .3296 .1884 .9160
 H(30) .6700 .1655 1.0570
 H(32) .6495 -.0340 .7633
 H(34a) .5691 .2556 1.1771
 H(34b) .4351 .2607 1.1473
 H(35a) .5921 .3204 .9947
 H(35b) .4667 .3418 1.0243
 H(35c) .4886 .2948 .8693
 H(37a) .0347 -.1367 .4787
 H(37b) .0157 -.0801 .3470
 H(37c) -.0225 -.0717 .5349
 H(40a) .8158 .1140 .9408
 H(40b) .8051 .0795 1.1170
 H(40c) .8626 .0433 .9675
 H(42a) .8091 -.1662 .6788
 H(42b) .7526 -.1201 .8100
 H(42c) .7857 -.0934 .6334