#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100742
loop_
_publ_author_name
'Ding, J.'
'Steiner, T.'
'Saenger, W.'
_publ_section_title
;
 Structure of the \g-cyclodextrin--1-propanol--17H~2~O inclusion
 complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              731
_journal_page_last               738
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C48 H80 O40,C3 H8 O1,17(H2 O1)'
_chemical_formula_sum            'C51 H122 O58'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_cell_formula_units_Z            6
_cell_length_a                   23.8093(5)
_cell_length_b                   23.8093(5)
_cell_length_c                   23.2069(5)
_cell_volume                     13155.6(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54182
_exptl_absorpt_coefficient_mu    0.199
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1166.00
_[local]_cod_data_source_file    ha0027.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1)1 .6681(4) .2362(5) .9507(4) .050(10)
C(2)1 .7051(5) .2261(4) .8982(4) .060(10)
C(3)1 .7108(4) .1608(4) .8917(4) .050(10)
C(4)1 .7328(5) .1350(4) .9476(4) .050(10)
C(5)1 .6919(5) .1499(4) .9953(4) .050(10)
C(6)1 .7131(6) .1267(5) 1.0522(6) .080(10)
O(2)1 .6807(3) .2497(3) .8480(3) .056(8)
O(3)1 .7515(3) .1500(3) .8445(3) .063(8)
O(4)1 .7347(3) .0757(3) .9380(3) .055(8)
O(5)1 .6876(3) .2085(3) 1.0002(3) .058(8)
O(6)1A .7706(5) .1418(5) 1.0634(5) .090(10)
O(6)1B .6700(10) .1390(10) 1.0927(9) .15(2)
C(1)2 .4503(4) .2881(4) .9510(5) .050(10)
C(2)2 .4877(5) .3037(5) .8993(4) .060(10)
C(3)2 .5359(4) .2644(5) .8902(5) .060(10)
C(4)2 .5698(4) .2610(4) .9454(4) .050(10)
C(5)2 .5310(5) .2440(5) .9952(4) .070(10)
C(6)2 .5608(5) .2384(6) 1.0535(5) .09(2)
O(2)2 .4521(3) .3053(3) .8468(3) .074(9)
O(3)2 .5702(3) .2848(3) .8442(3) .072(9)
O(4)2 .6122(3) .2207(3) .9377(3) .047(7)
O(5)2 .4852(3) .2820(3) 1.0004(3) .068(8)
O(6)2A .5919(5) .2889(6) 1.0616(4) .100(10)
O(6)2B .5230(10) .221(2) 1.0970(10) .10(2)
C(1)3 .6377(4) .2561(4) .6286(5) .060(10)
C(2)3 .6119(5) .2856(4) .6780(6) .070(10)
C(3)3 .5521(4) .2630(5) .6888(4) .050(10)
C(4)3 .5179(4) .2685(5) .6324(4) .060(10)
C(5)3 .5486(4) .2373(5) .5862(4) .060(10)
C(6)3 .5176(6) .2425(8) .5259(5) .11(2)
O(2)3 .6446(3) .2790(3) .7298(3) .063(8)
O(3)3 .5227(3) .2942(3) .7327(3) .068(8)
O(4)3 .4636(3) .2449(3) .6421(3) .050(7)
O(5)3 .6054(3) .2594(3) .5787(3) .065(9)
O(6)3A .5169(5) .2966(5) .5067(5) .110(10)
O(6)3B .5610(10) .239(3) .4840(10) .13(2)
C(1)4 .7799(5) .0820(4) .6273(5) .070(10)
C(2)4 .7790(4) .1219(5) .6780(5) .060(10)
C(3)4 .7208(5) .1460(4) .6893(4) .050(10)
C(4)4 .7029(4) .1749(4) .6338(4) .050(10)
C(5)4 .7023(5) .1333(5) .5824(4) .070(10)
C(6)4 .6787(7) .1552(6) .5290(5) .11(2)
O(2)4 .8007(3) .0964(3) .7289(3) .071(9)
O(3)4 .7206(3) .1872(3) .7341(3) .056(7)
O(4)4 .6472(3) .1968(3) .6422(3) .051(8)
O(5)4 .7569(3) .1091(3) .5775(3) .069(9)
O(6)4A .7169(5) .1932(5) .5096(4) .080(10)
O(6)4B .7130(10) .1400(10) .4828(9) .14(2)
C(1)5 .7409(5) .1594(4) .2804(5) .050(10)
C(2)5 .7753(4) .1358(4) .2318(5) .060(10)
C(3)5 .7597(5) .0740(4) .2201(5) .060(10)
C(4)5 .7649(5) .0408(5) .2774(5) .070(10)
C(5)5 .7303(5) .0690(4) .3237(5) .070(10)
C(6)5 .7343(7) .0397(6) .3815(5) .09(2)
O(2)5 .7663(3) .1679(3) .1792(3) .067(8)
O(3)5 .7973(4) .0499(3) .1769(3) .090(10)
O(4)5 .7476(3) -.0150(3) .2659(3) .057(8)
O(5)5 .7469(3) .1260(3) .3296(3) .065(9)
O(6)5A .7913(8) .0435(6) .3991(6) .14(2)
O(6)5B .697(2) .064(2) .4190(10) .14(2)
C(1)6 .5580(5) .2866(5) .2817(5) .070(10)
C(2)6 .5986(5) .2898(4) .2305(5) .060(10)
C(3)6 .6287(4) .2358(4) .2196(4) .050(10)
C(4)6 .6569(4) .2163(4) .2759(4) .050(10)
C(5)6 .6139(4) .2115(5) .3236(5) .060(10)
C(6)6 .6374(5) .1966(5) .3804(5) .070(10)
O(2)6 .5679(3) .3084(3) .1819(3) .058(8)
O(3)6 .6681(3) .2414(3) .1747(3) .065(8)
O(4)6 .6827(3) .1628(3) .2636(3) .052(8)
O(5)6 .5871(3) .2634(3) .3312(3) .060(8)
O(6)6 .6769(3) .2341(4) .4018(3) .090(10)
OW(1) .6208(4) .3233(5) .4536(4) .120(10)
OW(2) .5834(5) .4040(6) .8341(8) .16(2)
OW(3) .5880(9) .4336(7) .6062(8) .29(2)
OW(4) .4260(10) .4230(10) .2880(10) .23(2)
OW(5) .5540(10) .3950(9) 1.0414(9) .35(2)
OW(6) .8200(10) .1400(10) .4640(10) .40(2)
OW(7) .8930(10) .0640(10) .385(2) .38(3)
OW(8) .8750(10) .0810(10) 1.058(2) .43(2)
OW(9) .4157(7) .4116(5) .8351(8) .23(2)
OW(10) .5478(9) .4210(10) .7136(9) .32(2)
OW(11) .399(2) .465(2) .4580(10) .38(3)
OW(12) .500 .500 .128(2) .26(3)
OW(13) .639(2) .015(2) .779(2) .32(3)
OW(14) .587(2) .111(2) .7880(10) .30(3)
OW(15) .500 .000 .341(4) .34(3)
OW(16) .589(3) .073(3) .158(2) .35(3)
OW(17) .449(3) .056(2) .961(2) .36(3)
OW(18) .549(3) .100(2) .486(3) .33(3)
OW(19) .516(3) .104(3) .215(3) .28(3)
OW(20) .534(5) .047(4) .577(3) .35(3)
H(1)1 .6694 .2764 .9597 ?
H(2)1 .7419 .2440 .9031 ?
H(3)1 .6742 .1441 .8831 ?
H(4)1 .7701 .1487 .9586 ?
H(5)1 .6552 .1338 .9860 ?
H(2)2 .5045 .3404 .9075 ?
H(3)2 .5220 .2269 .8802 ?
H(4)2 .5868 .2975 .9545 ?
H(5)2 .5173 .2065 .9851 ?
H(1)3 .6735 .2751 .6214 ?
H(2)3 .6105 .3257 .6683 ?
H(3)3 .5557 .2239 .7016 ?
H(4)3 .5135 .3078 .6207 ?
H(5)3 .5498 .1980 .5986 ?
H(2)4 .8036 .1532 .6673 ?
H(3)4 .6957 .1155 .7012 ?
H(4)4 .7297 .2048 .6248 ?
H(5)4 .6752 .1034 .5908 ?
H(1)5 .7543 .1973 .2895 ?
H(2)5 .8148 .1382 .2433 ?
H(3)5 .7212 .0719 .2054 ?
H(4)5 .8035 .0402 .2919 ?
H(5)5 .6911 .0667 .3113 ?
H(2)6 .6286 .3166 .2393 ?
H(3)6 .6016 .2072 .2072 ?
H(4)6 .6851 .2433 .2892 ?
H(5)6 .5887 .1813 .3112 ?
H(6)6A .6552 .1597 .3771 ?
H(6)6B .6063 .1946 .4080 ?
_cod_database_code 2100742