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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001977.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_2001977
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 329
_journal_page_last 330
loop_
_publ_author_name
'Soriano-Garcia, M.'
'Iribe, V.'
'Mendoza-Diaz, S.'
'Camacho, M. del-R.'
'Mata, R.'
_chemical_formula_moiety 'C22 H22 O11,3(H2 O1)'
_chemical_formula_sum 'C22 H28 O14'
_chemical_formula_weight 516.4
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall ?
_cell_length_a 10.977(2)
_cell_length_b 12.894(2)
_cell_length_c 31.135(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 4407.0(10)
_cell_formula_units_Z 8
_exptl_crystal_density_diffrn 1.557
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 2176
_exptl_absorpt_coefficient_mu 1.084
_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
_atom_site_U_iso_or_equiv
O(1) .0676(4) .0489(4) .09010(10)
.070(2)
O(2) .3834(5) .5528(5) .0164(2) .123(3)
O(3) .6270(6) .4716(6) .0483(3) .156(4)
O(1a) .8706(3) .1189(3) .21330(10)
 .0380(10)
O(2a) 1.0325(5) .1205(5) .17250(10)
  .066(2)
C(2a) .9911(6) .1399(6) .2076(2) .045(2)
C(3a) 1.0534(6) .1823(6) .2435(2) .042(2)
C(4a) 1.0025(5) .1989(5) .2824(2) .033(2)
C(5a) .8026(4) .1927(4) .3241(2) .035(2)
O(5a) .8644(4) .2258(4) .35990(10)
 .043(2)
C(6a) .6778(4) .1751(4) .3246(2) .038(2)
C(7a) .6228(5) .1347(4) .2874(2) .038(2)
O(7a) .5016(3) .1123(3) .28470(10)
 .0490(10)
C(8a) .6884(5) .1157(4) .2511(2) .039(2)
C(9a) .8107(5) .1375(4) .25160(10)
 .031(2)
C(10a) .8737(4) .1770(4) .28710(10)
  .032(2)
C(1'a) 1.0801(4) .2473(4) .3158(2) .035(2)
C(2'a) 1.1245(5) .1905(4) .3504(2) .043(2)
C(3'a) 1.1985(5) .2362(5) .3807(2) .044(2)
O(3'a) 1.2395(5) .1812(4) .41490(10)
   .081(2)
C(4'a) 1.2264(5) .3404(4) .3770(2) .037(2)
O(4'a) 1.2987(4) .3814(3) .40890(10)
   .0560(10)
C(5'a) 1.1825(5) .3966(4) .3434(2) .048(2)
C(6'a) 1.1104(5) .3506(4) .3127(2) .044(2)
C(11a) .8022(5) .2309(4) .3992(2) .040(2)
O(11a) .7335(3) .3234(3) .39870(10)
  .0370(10)
C(12a) .8962(5) .2333(4) .4351(2) .036(2)
O(12a) .9630(4) .1384(3) .43660(10)
  .0510(10)
C(13a) .8261(5) .2471(4) .4775(2) .034(2)
O(13a) .9074(4) .2580(3) .51340(10)
  .0480(10)
C(14a) .7458(5) .3427(4) .4758(2) .038(2)
O(14a) .8195(4) .4340(3) .47140(10)
  .0510(10)
C(15a) .6636(4) .3352(4) .43680(10)
  .034(2)
C(16a) .5844(5) .4301(4) .4309(2) .039(2)
O(16a) .5075(3) .4350(3) .46710(10)
  .0380(10)
C(17a) .4240(5) .1403(5) .3192(2) .057(2)
O(1b) .3604(3) .9395(3) .21530(10)
 .0380(10)
O(2b) .5291(3) .9463(4) .17790(10)
 .0570(10)
C(2b) .4826(5) .9179(4) .2108(2) .044(2)
C(3b) .5396(5) .8703(4) .2466(2) .038(2)
C(4b) .4823(4) .8450(4) .2836(2) .033(2)
C(5b) .2744(4) .8431(4) .32150(10)
 .033(2)
O(5b) .3258(3) .7907(3) .35570(10)
 .0370(10)
C(6b) .1514(4) .8689(4) .3212(2) .039(2)
C(7b) .1035(4) .9180(4) .2852(2) .038(2)
O(7b) -.0170(3) .9469(3) .28250(10)
  .0450(10)
C(8b) .1746(5) .9398(4) .2502(2) .037(2)
C(9b) .2964(4) .9154(4) .2518(2) .033(2)
C(10b) .3518(4) .8675(4) .28690(10)
  .031(2)
C(1'b) .5573(4) .8055(4) .3199(2) .034(2)
C(2'b) .5951(4) .8710(5) .3519(2) .046(2)
C(3'b) .6740(5) .8386(4) .3834(2) .042(2)
O(3'b) .7137(4) .9088(4) .4141(2) .086(2)
C(4'b) .7134(5) .7367(4) .3844(2) .042(2)
O(4'b) .7930(4) .7109(3) .41680(10)
  .0580(10)
C(5'b) .6760(5) .6698(4) .3529(2) .044(2)
C(6'b) .5990(4) .7033(4) .3207(2) .042(2)
C(11b) .2455(4) .7454(4) .3860(2) .034(2)
O(11b) .1949(3) .8244(2) .41070(10)
  .0330(10)
C(12b) .3190(4) .6717(4) .4140(2) .033(2)
O(12b) .3618(3) .5853(3) .38940(10)
  .0450(10)
C(13b) .2364(4) .6287(4) .44780(10)
  .033(2)
O(13b) .3048(3) .5631(3) .47600(10)
  .0430(10)
C(14b) .1742(5) .7167(4) .4727(2) .041(2)
O(14b) .2642(4) .7790(3) .49410(10)
  .059(2)
C(15b) .1062(5) .7845(4) .4410(2) .039(2)
C(16b) .0415(5) .8749(4) .4613(2) .047(2)
O(16b) -.0383(4) .9202(3) .4306(2) .061(2)
C(17b) -.0951(5) .9220(5) .3169(2) .052(2)
H(1a) .048(5)   .027(4)   .1179(17) ?
H(1b) .098(5)   .002(5)   .0753(17) ?
H(2a) .408(5)   .576(4)   -.0231(16) ?
H(2b) .441(5)   .506(4)   .0065(16) ?
H(3c) .592(5)   .487(4)   .0783(17) ?
H(3d) .593(5)   .437(4)   .0323(17) ?
H(3a) 1.1376 .2006 .2399 ?
H(6a) .6301 .1901 .3496 ?
H(8a) .6501 .0880 .2259 ?
H(2'a) 1.1035 .1186 .3532 ?
H(3'a) 1.297(5)   .183(4)   .4362(16) ?
H(4'a) 1.307(5)   .456(4)   .4012(16) ?
H(5'a) 1.2013 .4692 .3414 ?
H(6'a) 1.0812 .3909 .2889 ?
H(11a) .7497 .1723 .4037 ?
H(12a) .9529 .2889 .4305 ?
H(12b) 1.024(6)   .138(5)   .4160(18) ?
H(13a) .7773 .1860 .4812 ?
H(13b) .946(5)   .200(4)   .5226(16) ?
H(14a) .6982 .3473 .5016 ?
H(14b) .859(5)   .444(4)   .4972(16) ?
H(15a) .6128 .2758 .4418 ?
H(16a) .5369 .4240 .4051 ?
H(16b) .6342 .4913 .4293 ?
H(16c) .457(5)   .479(4)   .4635(17) ?
H(17a) .4527 .1088 .3452 ?
H(17b) .3428 .1166 .3132 ?
H(17c) .4237 .2143 .3224 ?
H(3b) .6249 .8548 .2444 ?
H(6b) .1006 .8531 .3454 ?
H(8b) .1402 .9713 .2250 ?
H(2'b) .5658 .9411 .3523 ?
H(3'b) .782(5)   .894(4)   .4238(16) ?
H(4'b) .851(5)   .655(4)   .4109(15) ?
H(5'b) .7030 .5989 .3533 ?
H(6'b) .5741 .6559 .2986 ?
H(11b0 .1811 .7078 .3721 ?
H(12c) .3864 .7090 .4260 ?
H(12d) .418(5)   .599(5)   .3790(16) ?
H(13c) .1739 .5879 .4344 ?
H(13d) .254(5)   .526(4)   .4809(17) ?
H(14c) .1193 .6880 .4935 ?
H(14d) .262(5)   .768(4)   .5234(16) ?
H(15b) .0443 .7427 .4278 ?
H(16d) .1004 .9255 .4703 ?
H(16e) -.0043 .8516 .4857 ?
H(16f) -.021(6)   .985(5)   .4341(19) ?
H(17d) -.0709 .8571 .3292 ?
H(17e) -.1774 .9169 .3066 ?
H(17f) -.0902 .9755 .3383 ?