#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012928.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_2012928
loop_
_publ_author_name
'Brito-Arias, Marco'
'Dur\'an-P\'aramo, Enrique'
'Mata, Ignasi'
'Molins, Elies'
_publ_section_title
;
A comparative analysis of mono- and disaccharide benzyl fucopyranosides
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o537
_journal_page_last               o539
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C33 H40 O12'
_chemical_formula_sum            'C33 H40 O12'
_chemical_formula_weight         628.65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9010(10)
_cell_length_b                   14.2610(10)
_cell_length_c                   25.5830(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3247.4(4)
_exptl_crystal_density_diffrn    1.286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.1685(3) 0.68255(18) 0.51999(9) 0.0470(6) Uani d . 1 . . C
H1 0.0669 0.7052 0.5124 0.056 Uiso calc R 1 . . H
C2 0.1662(3) 0.61609(18) 0.56627(9) 0.0444(6) Uani d . 1 . . C
H2 0.2686 0.5949 0.5739 0.053 Uiso calc R 1 . . H
C3 0.1024(3) 0.66820(18) 0.61399(9) 0.0469(6) Uani d . 1 . . C
H3 -0.0072 0.6717 0.6113 0.056 Uiso calc R 1 . . H
C4 0.1670(3) 0.76676(18) 0.62111(10) 0.0496(6) Uani d . 1 . . C
H4 0.0995 0.8040 0.6431 0.06 Uiso calc R 1 . . H
C5 0.1974(4) 0.81875(18) 0.57041(11) 0.0548(7) Uani d . 1 . . C
H5 0.1012 0.8408 0.5565 0.066 Uiso calc R 1 . . H
C6 0.2994(5) 0.9027(2) 0.57687(13) 0.0773(10) Uani d . 1 . . C
H6A 0.3904 0.8837 0.5940 0.116 Uiso calc R 1 . . H
H6B 0.2496 0.9494 0.5976 0.116 Uiso calc R 1 . . H
H6C 0.3228 0.9282 0.5431 0.116 Uiso calc R 1 . . H
C7 0.2672(4) 0.6736(2) 0.68490(11) 0.0590(8) Uani d . 1 . . C
C8 0.4014(5) 0.6097(3) 0.68855(17) 0.0974(13) Uani d . 1 . . C
H8A 0.4348 0.5935 0.6540 0.146 Uiso calc R 1 . . H
H8B 0.3741 0.5536 0.7071 0.146 Uiso calc R 1 . . H
H8C 0.4810 0.6410 0.7069 0.146 Uiso calc R 1 . . H
C9 0.2161(6) 0.7123(3) 0.73726(12) 0.0899(13) Uani d . 1 . . C
H9A 0.2994 0.7418 0.7545 0.135 Uiso calc R 1 . . H
H9B 0.1787 0.6621 0.7586 0.135 Uiso calc R 1 . . H
H9C 0.1378 0.7576 0.7318 0.135 Uiso calc R 1 . . H
C10 0.2136(4) 0.6927(2) 0.43067(10) 0.0569(7) Uani d . 1 . . C
H10A 0.2709 0.7501 0.4346 0.068 Uiso calc R 1 . . H
H10B 0.1090 0.7094 0.4255 0.068 Uiso calc R 1 . . H
C11 0.2699(3) 0.63912(19) 0.38400(10) 0.0492(6) Uani d . 1 . . C
C12 0.3568(4) 0.5600(2) 0.38771(12) 0.0614(7) Uani d . 1 . . C
H12 0.3800 0.5360 0.4205 0.074 Uiso calc R 1 . . H
C13 0.4111(4) 0.5149(2) 0.34319(15) 0.0754(9) Uani d . 1 . . C
H13 0.4704 0.4615 0.3462 0.091 Uiso calc R 1 . . H
C14 0.3764(5) 0.5501(3) 0.29519(15) 0.0822(11) Uani d . 1 . . C
H14 0.4119 0.5206 0.2652 0.099 Uiso calc R 1 . . H
C15 0.2899(6) 0.6281(3) 0.29106(12) 0.0882(12) Uani d . 1 . . C
H15 0.2664 0.6515 0.2581 0.106 Uiso calc R 1 . . H
C16 0.2365(4) 0.6731(3) 0.33477(12) 0.0724(9) Uani d . 1 . . C
H16 0.1777 0.7267 0.3312 0.087 Uiso calc R 1 . . H
C17 0.0720(3) 0.46527(17) 0.58895(10) 0.0431(5) Uani d . 1 . . C
H17 0.0382 0.4894 0.6228 0.052 Uiso calc R 1 . . H
C18 -0.0343(3) 0.39002(19) 0.56967(10) 0.0451(6) Uani d . 1 . . C
H18 -0.0075 0.3724 0.5338 0.054 Uiso calc R 1 . . H
C19 -0.0314(3) 0.30273(17) 0.60481(9) 0.0436(6) Uani d . 1 . . C
H19 -0.0814 0.3164 0.6381 0.052 Uiso calc R 1 . . H
C20 0.1281(3) 0.27292(17) 0.61463(10) 0.0423(5) Uani d . 1 . . C
H20 0.1720 0.2489 0.5821 0.051 Uiso calc R 1 . . H
C21 0.2185(3) 0.35700(18) 0.63348(9) 0.0440(6) Uani d . 1 . . C
H21 0.1720 0.3826 0.6651 0.053 Uiso calc R 1 . . H
C23 0.2839(3) 0.17493(19) 0.66415(11) 0.0483(6) Uani d . 1 . . C
H23 0.3308 0.1512 0.6321 0.058 Uiso calc R 1 . . H
C22 0.3760(3) 0.3259(2) 0.64573(13) 0.0605(8) Uani d . 1 . . C
H22A 0.4253 0.3037 0.6143 0.073 Uiso calc R 1 . . H
H22B 0.4337 0.3779 0.6597 0.073 Uiso calc R 1 . . H
C24 0.2842(3) 0.09979(18) 0.70513(10) 0.0465(6) Uani d . 1 . . C
C25 0.3745(4) 0.0221(2) 0.69959(12) 0.0568(7) Uani d . 1 . . C
H25 0.4353 0.0164 0.6702 0.068 Uiso calc R 1 . . H
C26 0.3761(4) -0.0474(2) 0.73705(14) 0.0682(9) Uani d . 1 . . C
H26 0.4365 -0.1000 0.7325 0.082 Uiso calc R 1 . . H
C27 0.2896(4) -0.0392(2) 0.78065(15) 0.0722(9) Uani d . 1 . . C
H27 0.2890 -0.0866 0.8056 0.087 Uiso calc R 1 . . H
C28 0.2025(4) 0.0402(2) 0.78763(14) 0.0726(9) Uani d . 1 . . C
H28 0.1463 0.0470 0.8180 0.087 Uiso calc R 1 . . H
C29 0.1983(3) 0.1090(2) 0.75006(12) 0.0600(7) Uani d . 1 . . C
H29 0.1380 0.1616 0.7548 0.072 Uiso calc R 1 . . H
C30 -0.2503(3) 0.2075(3) 0.59460(14) 0.0634(8) Uani d . 1 . . C
C31 -0.3233(4) 0.1410(3) 0.55849(17) 0.0901(12) Uani d . 1 . . C
H31A -0.3663 0.0903 0.5781 0.135 Uiso calc R 1 . . H
H31B -0.2502 0.1168 0.5344 0.135 Uiso calc R 1 . . H
H31C -0.4011 0.1728 0.5394 0.135 Uiso calc R 1 . . H
C32 -0.2699(4) 0.4179(3) 0.52700(19) 0.0807(12) Uani d . 1 . . C
C33 -0.4168(4) 0.4691(4) 0.5345(2) 0.137(2) Uani d . 1 . . C
H33A -0.4063 0.5327 0.5227 0.206 Uiso calc R 1 . . H
H33B -0.4435 0.4686 0.5708 0.206 Uiso calc R 1 . . H
H33C -0.4940 0.4385 0.5146 0.206 Uiso calc R 1 . . H
O1 0.2281(2) 0.63696(13) 0.47667(7) 0.0540(5) Uani d . 1 . . O
O2 0.0753(2) 0.53732(12) 0.55201(6) 0.0496(4) Uani d . 1 . . O
O3 0.1431(2) 0.62353(13) 0.66183(7) 0.0536(5) Uani d . 1 . . O
O4 0.3019(2) 0.74719(13) 0.64901(7) 0.0560(5) Uani d . 1 . . O
O5 0.2644(2) 0.75863(13) 0.53258(7) 0.0545(5) Uani d . 1 . . O
O6 -0.1837(2) 0.42944(15) 0.57032(8) 0.0602(5) Uani d . 1 . . O
O7 -0.1095(2) 0.22851(13) 0.57805(7) 0.0546(5) Uani d . 1 . . O
O8 0.1324(2) 0.20144(13) 0.65362(7) 0.0486(4) Uani d . 1 . . O
O9 0.3666(2) 0.25224(14) 0.68334(8) 0.0564(5) Uani d . 1 . . O
O10 0.2186(2) 0.42692(13) 0.59347(7) 0.0485(4) Uani d . 1 . . O
O11 -0.2303(4) 0.3766(3) 0.48987(13) 0.1122(11) Uani d . 1 . . O
O12 -0.3056(3) 0.2422(3) 0.63190(11) 0.1018(10) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0541(15) 0.0464(14) 0.0405(13) 0.0003(13) 0.0022(11) 0.0039(11)
C2 0.0482(14) 0.0428(12) 0.0422(12) -0.0004(12) -0.0027(11) 0.0062(11)
C3 0.0511(15) 0.0487(14) 0.0410(12) 0.0036(12) -0.0002(12) 0.0058(11)
C4 0.0570(16) 0.0433(13) 0.0486(14) 0.0069(13) -0.0021(12) 0.0016(11)
C5 0.0713(19) 0.0421(13) 0.0511(14) 0.0071(14) -0.0062(14) 0.0070(12)
C6 0.112(3) 0.0471(16) 0.073(2) -0.008(2) -0.002(2) 0.0100(15)
C7 0.073(2) 0.0507(15) 0.0530(15) -0.0087(15) -0.0156(15) 0.0126(13)
C8 0.092(3) 0.079(2) 0.121(3) -0.001(2) -0.037(3) 0.031(3)
C9 0.143(4) 0.077(2) 0.0504(17) -0.035(3) -0.008(2) 0.0035(16)
C10 0.0728(19) 0.0505(15) 0.0473(14) 0.0054(16) 0.0066(14) 0.0079(12)
C11 0.0518(15) 0.0495(14) 0.0462(13) -0.0041(13) 0.0032(12) 0.0048(12)
C12 0.0698(19) 0.0556(17) 0.0588(16) 0.0005(16) -0.0022(16) 0.0076(14)
C13 0.080(2) 0.0600(19) 0.086(2) 0.0064(18) 0.0084(19) -0.0096(18)
C14 0.103(3) 0.076(2) 0.068(2) 0.001(2) 0.016(2) -0.0156(19)
C15 0.124(3) 0.096(3) 0.0455(16) 0.012(3) 0.001(2) 0.0007(18)
C16 0.089(2) 0.075(2) 0.0537(16) 0.017(2) 0.0007(17) 0.0081(16)
C17 0.0461(13) 0.0439(13) 0.0393(12) 0.0019(12) 0.0003(11) 0.0015(11)
C18 0.0429(13) 0.0475(13) 0.0450(12) 0.0009(12) 0.0007(11) 0.0025(11)
C19 0.0432(13) 0.0442(13) 0.0435(13) -0.0053(12) -0.0014(11) -0.0023(11)
C20 0.0439(13) 0.0414(13) 0.0415(12) -0.0009(11) -0.0013(11) -0.0005(11)
C21 0.0446(13) 0.0440(14) 0.0434(12) -0.0022(12) -0.0031(11) 0.0064(10)
C23 0.0455(14) 0.0496(14) 0.0499(14) 0.0046(13) -0.0003(12) 0.0021(12)
C22 0.0443(14) 0.0550(16) 0.0820(19) -0.0085(14) -0.0093(15) 0.0199(15)
C24 0.0450(13) 0.0456(14) 0.0489(14) -0.0008(12) -0.0045(12) 0.0010(11)
C25 0.0595(17) 0.0504(15) 0.0604(16) 0.0046(15) -0.0028(14) -0.0059(13)
C26 0.0681(19) 0.0479(16) 0.089(2) 0.0034(16) -0.0100(19) 0.0049(16)
C27 0.0637(19) 0.0608(19) 0.092(2) -0.0101(18) -0.0055(19) 0.0273(18)
C28 0.0621(18) 0.079(2) 0.076(2) -0.002(2) 0.0120(17) 0.0218(18)
C29 0.0518(16) 0.0623(17) 0.0659(17) 0.0072(15) 0.0066(14) 0.0090(15)
C30 0.0440(16) 0.0705(19) 0.076(2) -0.0038(15) -0.0117(15) 0.0110(17)
C31 0.070(2) 0.082(2) 0.119(3) -0.012(2) -0.032(2) -0.008(2)
C32 0.057(2) 0.090(3) 0.095(3) -0.015(2) -0.026(2) 0.048(2)
C33 0.059(2) 0.189(6) 0.164(5) 0.017(3) -0.006(3) 0.099(4)
O1 0.0688(12) 0.0501(10) 0.0430(9) 0.0037(10) 0.0072(9) 0.0079(8)
O2 0.0608(11) 0.0455(9) 0.0424(9) -0.0051(10) -0.0035(8) 0.0069(8)
O3 0.0681(12) 0.0521(10) 0.0407(9) -0.0100(10) -0.0057(9) 0.0065(8)
O4 0.0629(11) 0.0503(10) 0.0548(10) -0.0080(10) -0.0116(9) 0.0126(9)
O5 0.0645(11) 0.0469(10) 0.0521(10) -0.0051(10) 0.0048(9) 0.0065(8)
O6 0.0461(10) 0.0659(12) 0.0686(13) 0.0081(10) -0.0013(9) 0.0167(11)
O7 0.0524(11) 0.0519(11) 0.0593(11) -0.0050(9) -0.0038(9) -0.0056(9)
O8 0.0452(9) 0.0461(9) 0.0544(10) -0.0027(9) -0.0065(8) 0.0086(8)
O9 0.0467(10) 0.0543(11) 0.0681(12) -0.0057(10) -0.0115(9) 0.0150(9)
O10 0.0446(9) 0.0483(9) 0.0525(10) -0.0025(9) 0.0019(8) 0.0109(8)
O11 0.118(3) 0.128(3) 0.0902(19) -0.015(2) -0.054(2) 0.0065(19)
O12 0.0602(14) 0.145(3) 0.1005(19) -0.0225(18) 0.0204(14) -0.0256(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.390(3) y
C1 O5 . 1.418(3) y
C1 C2 . 1.517(3) y
C1 H1 . 0.98 n
C2 O2 . 1.432(3) y
C2 C3 . 1.538(4) y
C2 H2 . 0.98 n
C3 O3 . 1.426(3) n
C3 C4 . 1.529(4) y
C3 H3 . 0.98 n
C4 O4 . 1.424(3) n
C4 C5 . 1.519(4) y
C4 H4 . 0.98 n
C5 O5 . 1.424(3) y
C5 C6 . 1.511(5) n
C5 H5 . 0.98 n
C6 H6A . 0.96 n
C6 H6B . 0.96 n
C6 H6C . 0.96 n
C7 O4 . 1.428(3) n
C7 O3 . 1.442(4) n
C7 C8 . 1.506(5) n
C7 C9 . 1.519(5) n
C8 H8A . 0.96 n
C8 H8B . 0.96 n
C8 H8C . 0.96 n
C9 H9A . 0.96 n
C9 H9B . 0.96 n
C9 H9C . 0.96 n
C10 O1 . 1.426(3) n
C10 C11 . 1.503(4) n
C10 H10A . 0.97 n
C10 H10B . 0.97 n
C11 C12 . 1.371(4) n
C11 C16 . 1.382(4) n
C12 C13 . 1.395(4) n
C12 H12 . 0.93 n
C13 C14 . 1.362(5) n
C13 H13 . 0.93 n
C14 C15 . 1.357(5) n
C14 H14 . 0.93 n
C15 C16 . 1.374(5) n
C15 H15 . 0.93 n
C16 H16 . 0.93 n
C17 O2 . 1.396(3) y
C17 O10 . 1.419(3) y
C17 C18 . 1.513(4) y
C17 H17 . 0.98 n
C18 O6 . 1.444(3) n
C18 C19 . 1.536(3) y
C18 H18 . 0.98 n
C19 O7 . 1.439(3) n
C19 C20 . 1.504(4) y
C19 H19 . 0.98 n
C20 O8 . 1.426(3) n
C20 C21 . 1.522(3) y
C20 H20 . 0.98 n
C21 O10 . 1.429(3) n
C21 C22 . 1.504(4) n
C21 H21 . 0.98 n
C23 O9 . 1.414(3) n
C23 O8 . 1.426(3) n
C23 C24 . 1.499(4) n
C23 H23 . 0.98 n
C22 O9 . 1.427(3) n
C22 H22A . 0.97 n
C22 H22B . 0.97 n
C24 C25 . 1.376(4) n
C24 C29 . 1.387(4) n
C25 C26 . 1.379(4) n
C25 H25 . 0.93 n
C26 C27 . 1.361(5) n
C26 H26 . 0.93 n
C27 C28 . 1.383(5) n
C27 H27 . 0.93 n
C28 C29 . 1.374(4) n
C28 H28 . 0.93 n
C29 H29 . 0.93 n
C30 O12 . 1.182(4) n
C30 O7 . 1.357(4) n
C30 C31 . 1.475(5) n
C31 H31A . 0.96 n
C31 H31B . 0.96 n
C31 H31C . 0.96 n
C32 O11 . 1.172(5) n
C32 O6 . 1.358(4) n
C32 C33 . 1.510(6) n
C33 H33A . 0.96 n
C33 H33B . 0.96 n
C33 H33C . 0.96 n