#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003073.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_2003073
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     687
_journal_page_last     694
loop_
    _publ_author_name
    'Luger, Peter'
    'Weber, Manuela'
    'Kashino,Setsuo'
    'Amakura, Yoshiaki'
    'Yoshida, Takashi'
    'Okuda, Takuo'
    'Beurskens, Gezina'
    'Dauter, Zbigniew'
_chemical_name_common     geraniin
_chemical_formula_moiety     'C41 H28 O27 ,7H2 O'
_chemical_formula_sum     'C41 H42 O34'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     1078.76
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x+1/2, -y, z+1/2'
_cell_length_a     12.960(2)
_cell_length_b     29.110(2)
_cell_length_c     11.510(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4342.3(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     'See text, section 2'
_cell_measurement_theta_min     'See text, section 2'
_cell_measurement_theta_max     'See text, section 2'
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'prismatic'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.650
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2240
_exptl_absorpt_coefficient_mu     0.148
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     'synchrotron'
_diffrn_radiation_wavelength     0.928
_diffrn_radiation_source     'imaging plate'
_diffrn_radiation_monochromator     none
_diffrn_measurement_device     'Imaging Plate'
_diffrn_measurement_method     '\f'
_diffrn_reflns_number     29510
_diffrn_reflns_av_R_equivalents     0.030
_diffrn_reflns_av_sigmaI/netI     0.0307
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     27.04
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     2699
_reflns_number_observed     2638
_reflns_observed_criterion     F>2\s(F)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0439
_refine_ls_R_factor_obs     0.0379
_refine_ls_wR_factor_all     0.1430
_refine_ls_wR_factor_obs     0.0978
_refine_ls_goodness_of_fit_all     1.071
_refine_ls_goodness_of_fit_obs     1.032
_refine_ls_restrained_S_all     1.487
_refine_ls_restrained_S_obs     1.032
_refine_ls_number_reflns     2682
_refine_ls_number_parameters     691
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme
        'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+6.5145P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     -1.053
_refine_ls_shift/esd_mean     0.077
_refine_diff_density_max     0.350
_refine_diff_density_min     -0.298
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_extinction_coef     0.0022(4)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     0.8(15)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
;
Imaging Plate
;
;
Imaging Plate
;
;
Imaging Plate
;
;
SCHAKAL88 (Keller, 1988), ORTEP (Johnson, 1976)
;
;
SHELXL-93 (Sheldrick, 1993)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1 0.6485(5) 0.2733(2) 0.0569(5) 0.0195(15) Uani d . 1 . C
    H1 0.6607(5) 0.3056(2) 0.0365(5) 0.027(16) Uiso calc R 1 . H
    O1 0.6415(3) 0.24697(11) -0.0481(3) 0.0193(9) Uani d . 1 . O
    C2 0.5427(5) 0.2692(2) 0.1104(5) 0.0174(14) Uani d . 1 . C
    H2 0.4901(5) 0.2726(2) 0.0499(5) 0.025(17) Uiso calc R 1 . H
    O2 0.5283(3) 0.30431(11) 0.1978(3) 0.0194(10) Uani d . 1 . O
    C3 0.5236(5) 0.2247(2) 0.1777(5) 0.0173(14) Uani d . 1 . C
    H3 0.4621(5) 0.2281(2) 0.2265(5) 0.000(12) Uiso calc R 1 . H
    O3 0.5068(3) 0.18881(11) 0.0935(3) 0.0178(9) Uani d . 1 . O
    C4 0.6164(5) 0.2129(2) 0.2535(5) 0.0167(14) Uani d . 1 . C
    H4 0.6071(5) 0.1831(2) 0.2914(5) 0.000(12) Uiso calc R 1 . H
    O4 0.6281(3) 0.24951(11) 0.3396(3) 0.0181(9) Uani d . 1 . O
    C5 0.7171(5) 0.2148(2) 0.1896(5) 0.0193(14) Uani d . 1 . C
    H5 0.7716(5) 0.2135(2) 0.2487(5) 0.000(12) Uiso calc R 1 . H
    O5 0.7299(3) 0.25807(11) 0.1289(3) 0.0185(9) Uani d . 1 . O
    C6 0.7374(5) 0.1748(2) 0.1052(5) 0.0199(15) Uani d . 1 . C
    H61 0.6973(5) 0.1787(2) 0.0347(5) 0.035(18) Uiso calc R 1 . H
    H62 0.8099(5) 0.1735(2) 0.0846(5) 0.04(2)   Uiso calc R 1 . H
    O6 0.7070(3) 0.13320(11) 0.1643(3) 0.0206(10) Uani d . 1 . O
    C11 0.7169(5) 0.2535(2) -0.1285(5) 0.0202(14) Uani d . 1 . C
    O11 0.7881(4) 0.27955(13) -0.1146(4) 0.0299(11) Uani d . 1 . O
    C12 0.7008(5) 0.2243(2) -0.2329(5) 0.0221(15) Uani d . 1 . C
    C13 0.7666(5) 0.2305(2) -0.3270(5) 0.0214(15) Uani d . 1 . C
    H13 0.8180(5) 0.2528(2) -0.3242(5) 0.022(16) Uiso calc R 1 . H
    C14 0.7551(5) 0.2035(2) -0.4244(5) 0.0208(15) Uani d . 1 . C
    O14 0.8164(3) 0.20637(13) -0.5213(3) 0.0280(11) Uani d . 1 . O
    H14 0.8525 0.2296 -0.5172 0.123 Uiso d . 1 . H
    C15 0.6774(5) 0.1708(2) -0.4299(5) 0.0210(15) Uani d . 1 . C
    O15 0.6650(4) 0.14307(13) -0.5247(3) 0.0286(11) Uani d . 1 . O
    H15 0.7178 0.1436 -0.5639 0.026 Uiso d . 1 . H
    C16 0.6085(5) 0.1663(2) -0.3380(5) 0.023(2) Uani d . 1 . C
    O16 0.5264(4) 0.13634(12) -0.3437(3) 0.0296(11) Uani d . 1 . O
    H16 0.5128 0.1308 -0.4119 0.101 Uiso d . 1 . H
    C17 0.6202(5) 0.1923(2) -0.2387(5) 0.0204(14) Uani d . 1 . C
    H17 0.5753(5) 0.1886(2) -0.1764(5) 0.011(14) Uiso calc R 1 . H
    C21 0.4682(5) 0.3413(2) 0.1721(5) 0.0206(15) Uani d . 1 . C
    O21 0.4370(4) 0.34771(13) 0.0741(4) 0.0347(12) Uani d . 1 . O
    C22 0.4448(5) 0.3694(2) 0.2744(5) 0.0191(15) Uani d . 1 . C
    C23 0.3569(5) 0.3974(2) 0.2629(5) 0.0225(15) Uani d . 1 . C
    H23 0.3203(5) 0.3978(2) 0.1934(5) 0.027(17) Uiso calc R 1 . H
    C24 0.3251(5) 0.4243(2) 0.3546(5) 0.023(2) Uani d . 1 . C
    O24 0.2395(4) 0.45211(12) 0.3534(3) 0.0305(11) Uani d . 1 . O
    H24 0.2115 0.4506 0.2901 0.084 Uiso d . 1 . H
    C25 0.3792(5) 0.4252(2) 0.4564(5) 0.0215(15) Uani d . 1 . C
    O25 0.3510(4) 0.45150(13) 0.5480(3) 0.0302(11) Uani d . 1 . O
    H25 0.2935 0.4617 0.5371 0.049 Uiso d . 1 . H
    C26 0.4661(5) 0.3981(2) 0.4667(5) 0.0229(15) Uani d . 1 . C
    O26 0.5154(3) 0.40166(12) 0.5733(3) 0.0274(11) Uani d . 1 . O
    C27 0.5015(5) 0.3689(2) 0.3785(4) 0.0169(14) Uani d . 1 . C
    C31 0.4576(5) 0.1508(2) 0.1365(5) 0.022(2) Uani d . 1 . C
    O31 0.4431(3) 0.14514(12) 0.2387(3) 0.0249(11) Uani d . 1 . O
    C32 0.4246(5) 0.1199(2) 0.0414(5) 0.0180(14) Uani d . 1 . C
    C33 0.3668(5) 0.1377(2) -0.0479(5) 0.0213(15) Uani d . 1 . C
    H33 0.3573(5) 0.1693(2) -0.0538(5) 0.042(19) Uiso calc R 1 . H
    C34 0.3234(5) 0.1091(2) -0.1279(5) 0.0217(15) Uani d . 1 . C
    O34 0.2599(4) 0.12712(12) -0.2113(4) 0.0358(12) Uani d . 1 . O
    H34 0.2285 0.1064 -0.2436 0.037 Uiso d . 1 . H
    C35 0.3443(5) 0.0623(2) -0.1233(5) 0.0228(15) Uani d . 1 . C
    O35 0.2987(4) 0.03243(12) -0.2028(3) 0.0276(11) Uani d . 1 . O
    H35 0.3197 0.0380 -0.2679 0.082 Uiso d . 1 . H
    C36 0.4028(5) 0.0444(2) -0.0352(5) 0.0204(15) Uani d . 1 . C
    O36 0.4217(3) -0.00181(11) -0.0318(3) 0.0278(11) Uani d . 1 . O
    H36 0.3906 -0.0143 -0.0862 0.086 Uiso d . 1 . H
    C37 0.4455(5) 0.0724(2) 0.0507(5) 0.0179(14) Uani d . 1 . C
    C41 0.5540(5) 0.2562(2) 0.4191(5) 0.0206(15) Uani d . 1 . C
    O41 0.4834(4) 0.23034(12) 0.4396(3) 0.0248(11) Uani d . 1 . O
    C42 0.5736(5) 0.3006(2) 0.4812(5) 0.0199(15) Uani d . 1 . C
    C43 0.5695(5) 0.3013(2) 0.5965(5) 0.0211(15) Uani d . 1 . C
    H43 0.5444(5) 0.2757(2) 0.6357(5) 0.026(17) Uiso calc R 1 . H
    C44 0.6035(6) 0.3414(2) 0.6641(5) 0.026(2) Uani d . 1 . C
    O44 0.6143(4) 0.34185(12) 0.7685(3) 0.0326(12) Uani d . 1 . O
    C45 0.6193(5) 0.3850(2) 0.5908(5) 0.022(2) Uani d . 1 . C
    O45 0.6740(4) 0.41913(12) 0.6472(3) 0.0304(11) Uani d . 1 . O
    H45 0.6655 0.4169 0.7172 0.048 Uiso d . 1 . H
    C46 0.6707(5) 0.3739(2) 0.4766(5) 0.0225(15) Uani d . 1 . C
    O461 0.7637(4) 0.35148(12) 0.5063(3) 0.0297(11) Uani d . 1 . O
    H461 0.7845 0.3364 0.4504 0.040 Uiso d . 1 . H
    O462 0.6897(3) 0.41307(12) 0.4088(3) 0.0250(11) Uani d . 1 . O
    H462 0.6048 0.4476 0.4184 0.038 Uiso d . 1 . H
    C47 0.5990(5) 0.3424(2) 0.4083(5) 0.0183(15) Uani d . 1 . C
    H47 0.6333(5) 0.3327(2) 0.3365(5) 0.013(14) Uiso calc R 1 . H
    C61 0.6624(5) 0.1002(2) 0.0959(5) 0.0201(14) Uani d . 1 . C
    O61 0.6633(3) 0.10252(12) -0.0079(3) 0.0238(10) Uani d . 1 . O
    C62 0.6121(5) 0.0649(2) 0.1692(5) 0.021(2) Uani d . 1 . C
    C63 0.6658(5) 0.0461(2) 0.2596(5) 0.022(2) Uani d . 1 . C
    H63 0.7333(5) 0.0553(2) 0.2743(5) 0.04(2)   Uiso calc R 1 . H
    C64 0.6194(5) 0.0128(2) 0.3299(5) 0.023(2) Uani d . 1 . C
    O64 0.6814(4) -0.00610(13) 0.4153(4) 0.0336(12) Uani d . 1 . O
    H64 0.6480 -0.0249 0.4531 0.046 Uiso d . 1 . H
    C65 0.5182(5) 0.0007(2) 0.3110(5) 0.0197(15) Uani d . 1 . C
    O65 0.4614(4) -0.02944(13) 0.3785(3) 0.0307(11) Uani d . 1 . O
    H65 0.4956 -0.0366 0.4357 0.137 Uiso d . 1 . H
    O66 0.3618(4) 0.01118(13) 0.2052(3) 0.0293(11) Uani d . 1 . O
    H66 0.3458 -0.0119 0.2431 0.051 Uiso d . 1 . H
    C66 0.4635(5) 0.0209(2) 0.2210(5) 0.021(2) Uani d . 1 . C
    C67 0.5087(5) 0.0524(2) 0.1455(5) 0.021(2) Uani d . 1 . C
    O1W 0.8542(4) 0.29544(14) 0.3409(4) 0.0408(13) Uani d . 1 . O
    H11W 0.8341 0.2987 0.2759 0.061 Uiso d . 1 . H
    H12W 0.9138 0.3167 0.3292 0.038 Uiso d . 1 . H
    O2W 0.4468(4) 0.10015(13) -0.5412(4) 0.0331(11) Uani d . 1 . O
    H21W 0.5165 0.0992 -0.5827 0.038 Uiso d . 1 . H
    H22W 0.4314 0.0750 -0.5181 0.038 Uiso d . 1 . H
    O3W 0.0896(4) 0.43940(14) 0.2051(4) 0.0365(12) Uani d . 1 . O
    H31W 0.0988 0.4313 0.1251 0.074 Uiso d . 1 . H
    H32W 0.1363 0.4710 0.1546 0.038 Uiso d . 1 . H
    O4W 0.6945(4) 0.4334(2) 0.8763(4) 0.0479(13) Uani d . 1 . O
    H41W 0.7400 0.4022 0.9164 0.050 Uiso d . 1 . H
    H42W 0.7800 0.4597 0.8767 0.050 Uiso d . 1 . H
    O5W 0.4664(5) 0.4683(2) 0.7578(4) 0.055(2) Uani d . 1 . O
    H51W 0.5400 0.4844 0.7790 0.050 Uiso d . 1 . H
    H52W 0.4200 0.4582 0.6843 0.050 Uiso d . 1 . H
    O6W 0.5818(4) -0.06796(13) 0.5409(4) 0.0460(14) Uani d . 1 . O
    H61W 0.5600 -0.0619 0.6216 0.050 Uiso d . 1 . H
    H62W 0.5400 -0.0993 0.5525 0.050 Uiso d . 1 . H
    O7W 0.3568(5) 0.0272(2) -0.4272(4) 0.059(2) Uani d . 1 . O
    H71W 0.3962 0.0060 -0.5000 0.038 Uiso d . 1 . H
    H72W 0.3362 -0.0107 -0.4064 0.050 Uiso d . 1 . H
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 0.030(4) 0.016(3) 0.013(3) -0.001(3) -0.002(3) -0.001(3)
    O1 0.032(3) 0.015(2) 0.011(2) -0.005(2) 0.004(2) -0.002(2)
    C2 0.031(4) 0.012(3) 0.009(3) 0.003(2) -0.002(3) -0.001(2)
    O2 0.033(3) 0.016(2) 0.010(2) 0.004(2) -0.004(2) -0.003(2)
    C3 0.026(4) 0.015(3) 0.012(3) -0.002(2) 0.006(3) -0.007(2)
    O3 0.030(3) 0.010(2) 0.013(2) -0.002(2) 0.004(2) -0.001(2)
    C4 0.028(4) 0.010(3) 0.012(3) 0.001(2) -0.003(3) -0.003(2)
    O4 0.030(3) 0.013(2) 0.011(2) 0.001(2) -0.001(2) -0.002(2)
    C5 0.033(4) 0.012(3) 0.013(3) -0.001(3) -0.002(3) -0.003(2)
    O5 0.031(3) 0.011(2) 0.014(2) -0.002(2) -0.001(2) 0.001(2)
    C6 0.034(5) 0.009(3) 0.016(3) 0.001(3) -0.007(3) 0.002(2)
    O6 0.035(3) 0.011(2) 0.015(2) -0.003(2) -0.005(2) -0.003(2)
    C11 0.036(4) 0.017(3) 0.007(3) 0.002(3) -0.005(3) 0.003(3)
    O11 0.036(3) 0.027(2) 0.026(2) -0.010(2) -0.001(2) -0.009(2)
    C12 0.037(4) 0.016(3) 0.014(3) 0.007(3) 0.003(3) 0.000(3)
    C13 0.027(4) 0.020(3) 0.018(3) -0.002(3) -0.005(3) 0.003(3)
    C14 0.029(4) 0.021(3) 0.012(3) 0.006(3) -0.002(3) 0.004(3)
    O14 0.041(3) 0.032(2) 0.010(2) 0.000(2) 0.000(2) 0.004(2)
    C15 0.037(4) 0.017(3) 0.009(3) 0.008(3) -0.006(3) -0.002(3)
    O15 0.046(3) 0.025(2) 0.015(2) 0.002(2) -0.001(2) -0.002(2)
    C16 0.029(4) 0.012(3) 0.027(4) -0.004(3) -0.007(3) 0.005(3)
    O16 0.046(3) 0.025(2) 0.018(2) -0.010(2) -0.003(2) -0.005(2)
    C17 0.033(4) 0.016(3) 0.012(3) -0.002(3) -0.002(3) 0.003(3)
    C21 0.030(4) 0.013(3) 0.018(4) -0.001(3) -0.005(3) 0.005(3)
    O21 0.059(4) 0.023(2) 0.022(3) 0.016(2) -0.008(2) 0.000(2)
    C22 0.039(4) 0.010(3) 0.008(3) -0.002(3) 0.000(3) 0.002(2)
    C23 0.035(4) 0.009(3) 0.023(4) 0.001(3) -0.001(3) 0.004(3)
    C24 0.035(4) 0.007(3) 0.027(4) 0.004(3) 0.010(3) 0.005(3)
    O24 0.045(3) 0.025(2) 0.021(2) 0.009(2) 0.001(2) 0.001(2)
    C25 0.039(5) 0.016(3) 0.009(3) 0.002(3) 0.006(3) 0.000(3)
    O25 0.039(3) 0.030(2) 0.021(2) 0.012(2) 0.001(2) -0.007(2)
    C26 0.035(4) 0.021(3) 0.013(3) -0.005(3) -0.001(3) 0.006(3)
    O26 0.042(3) 0.018(2) 0.022(2) 0.007(2) -0.002(2) -0.001(2)
    C27 0.038(4) 0.006(3) 0.007(3) -0.003(2) 0.005(3) 0.002(2)
    C31 0.037(4) 0.011(3) 0.017(4) 0.003(3) -0.006(3) -0.002(3)
    O31 0.045(3) 0.018(2) 0.012(2) -0.002(2) -0.003(2) 0.001(2)
    C32 0.024(4) 0.013(3) 0.017(3) -0.001(3) 0.002(3) 0.001(3)
    C33 0.037(5) 0.011(3) 0.017(3) 0.000(3) -0.008(3) 0.001(3)
    C34 0.034(4) 0.016(3) 0.016(3) 0.004(3) -0.006(3) 0.007(3)
    O34 0.061(4) 0.017(2) 0.029(3) 0.003(2) -0.023(2) -0.004(2)
    C35 0.036(4) 0.013(3) 0.019(3) -0.008(3) -0.006(3) -0.002(3)
    O35 0.042(3) 0.021(2) 0.019(2) -0.005(2) -0.006(2) -0.001(2)
    C36 0.035(4) 0.006(3) 0.020(3) -0.002(3) -0.007(3) -0.001(2)
    O36 0.049(3) 0.011(2) 0.023(2) 0.002(2) -0.009(2) -0.002(2)
    C37 0.025(4) 0.018(3) 0.011(3) 0.000(2) -0.001(3) 0.007(3)
    C41 0.037(5) 0.013(3) 0.012(3) 0.004(3) -0.008(3) 0.004(3)
    O41 0.041(3) 0.019(2) 0.014(2) -0.006(2) 0.001(2) 0.002(2)
    C42 0.036(4) 0.015(3) 0.009(3) 0.003(3) -0.003(3) -0.002(2)
    C43 0.035(4) 0.013(3) 0.016(4) -0.001(3) -0.003(3) -0.004(3)
    C44 0.041(5) 0.018(3) 0.019(4) 0.004(3) 0.005(3) -0.001(3)
    O44 0.070(4) 0.021(2) 0.007(2) 0.001(2) -0.004(2) -0.001(2)
    C45 0.033(5) 0.013(3) 0.021(3) -0.005(3) -0.002(3) -0.003(3)
    O45 0.051(3) 0.020(2) 0.020(2) -0.006(2) 0.004(2) -0.005(2)
    C46 0.031(4) 0.017(3) 0.020(3) 0.004(3) 0.001(3) 0.004(3)
    O461 0.042(3) 0.025(2) 0.022(2) 0.000(2) 0.000(2) -0.004(2)
    O462 0.044(3) 0.014(2) 0.017(2) 0.001(2) 0.008(2) 0.004(2)
    C47 0.039(4) 0.009(3) 0.008(3) 0.001(3) -0.003(3) -0.002(2)
    C61 0.026(4) 0.013(3) 0.021(4) 0.002(3) -0.005(3) 0.005(3)
    O61 0.038(3) 0.018(2) 0.015(3) -0.003(2) -0.001(2) -0.001(2)
    C62 0.033(5) 0.012(3) 0.018(3) 0.000(3) -0.003(3) -0.004(3)
    C63 0.030(5) 0.014(3) 0.021(3) -0.002(3) -0.008(3) 0.001(3)
    C64 0.042(5) 0.013(3) 0.015(3) 0.006(3) -0.003(3) 0.001(3)
    O64 0.054(3) 0.021(2) 0.026(2) -0.009(2) -0.017(2) 0.007(2)
    C65 0.035(5) 0.013(3) 0.011(3) 0.004(3) 0.005(3) -0.003(3)
    O65 0.045(3) 0.027(2) 0.020(2) -0.006(2) 0.003(2) 0.010(2)
    O66 0.035(3) 0.029(2) 0.024(2) -0.006(2) -0.004(2) 0.011(2)
    C66 0.026(5) 0.014(3) 0.023(4) -0.002(3) -0.003(3) -0.007(3)
    C67 0.044(5) 0.008(3) 0.013(3) 0.000(3) 0.006(3) 0.001(2)
    O1W 0.050(3) 0.034(2) 0.038(3) -0.001(2) -0.007(2) -0.007(2)
    O2W 0.047(3) 0.023(2) 0.029(3) -0.006(2) 0.004(2) 0.000(2)
    O3W 0.054(3) 0.033(2) 0.023(2) 0.009(2) 0.002(2) -0.005(2)
    O4W 0.065(4) 0.043(3) 0.036(3) 0.000(3) -0.011(3) 0.002(2)
    O5W 0.084(5) 0.051(3) 0.031(3) 0.014(3) -0.003(3) 0.002(2)
    O6W 0.088(4) 0.023(2) 0.027(3) -0.005(2) 0.004(3) 0.006(2)
    O7W 0.093(5) 0.032(2) 0.051(3) 0.003(3) 0.012(3) 0.002(2)
_cod_database_code 2003073