#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003072.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_2003072
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_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_weight     1078.76
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P21 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     13.000(4)
_cell_length_b     29.100(4)
_cell_length_c     11.600(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4388.(2)
_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     293(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     1.633
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2240
_exptl_absorpt_coefficient_mu     0.146
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     'synchrotron'
_diffrn_radiation_wavelength     0.860
_diffrn_radiation_source     'imaging plate'
_diffrn_radiation_monochromator     none
_diffrn_measurement_device     'Imaging Plate'
_diffrn_measurement_method     '\f'
_diffrn_reflns_number     23617
_diffrn_reflns_av_R_equivalents     0.059
_diffrn_reflns_av_sigmaI/netI     0.0482
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     30.33
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     34
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     4027
_reflns_number_observed     3598
_reflns_observed_criterion     F>2\s(F)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0614
_refine_ls_R_factor_obs     0.0557
_refine_ls_wR_factor_all     0.1599
_refine_ls_wR_factor_obs     0.1535
_refine_ls_goodness_of_fit_all     1.046
_refine_ls_goodness_of_fit_obs     1.074
_refine_ls_restrained_S_all     1.046
_refine_ls_restrained_S_obs     1.074
_refine_ls_number_reflns     4027
_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^)+(0.1263P)^2^+0.6630P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.367
_refine_ls_shift/esd_mean     0.078
_refine_diff_density_max     0.551
_refine_diff_density_min     -0.400
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_extinction_coef     0.0017(8)
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     -0.7(14)
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 0.6442(4) 0.27268(15) 0.0606(4) 0.0284(10) Uani d . 1 . C
    H1 0.6569(4) 0.30491(15) 0.0406(4) 0.05(2)   Uiso calc R 1 . H
    O1 0.6381(3) 0.24678(11) -0.0437(3) 0.0322(8) Uani d . 1 . O
    C2 0.5382(4) 0.26916(15) 0.1128(4) 0.0289(10) Uani d . 1 . C
    H2 0.4861(4) 0.27271(15) 0.0525(4) 0.029(13) Uiso calc R 1 . H
    O2 0.5250(3) 0.30459(11) 0.1991(3) 0.0317(8) Uani d . 1 . O
    C3 0.5189(4) 0.22446(15) 0.1797(4) 0.0256(10) Uani d . 1 . C
    H3 0.4571(4) 0.22776(15) 0.2274(4) 0.042(16) Uiso calc R 1 . H
    O3 0.5032(3) 0.18855(10) 0.0957(3) 0.0264(7) Uani d . 1 . O
    C4 0.6109(4) 0.21290(15) 0.2560(4) 0.0259(10) Uani d . 1 . C
    H4 0.6013(4) 0.18303(15) 0.2936(4) 0.018(11) Uiso calc R 1 . H
    O4 0.6218(3) 0.24926(10) 0.3415(3) 0.0263(7) Uani d . 1 . O
    C5 0.7123(4) 0.21458(15) 0.1933(4) 0.0272(10) Uani d . 1 . C
    H5 0.7662(4) 0.21357(15) 0.2523(4) 0.025(13) Uiso calc R 1 . H
    O5 0.7247(3) 0.25751(11) 0.1323(3) 0.0294(7) Uani d . 1 . O
    C6 0.7327(4) 0.1742(2) 0.1108(5) 0.0311(11) Uani d . 1 . C
    H61 0.6933(4) 0.1778(2) 0.0404(5) 0.051(18) Uiso calc R 1 . H
    H62 0.8052(4) 0.1726(2) 0.0911(5) 0.042(16) Uiso calc R 1 . H
    O6 0.7012(3) 0.13306(10) 0.1715(3) 0.0310(8) Uani d . 1 . O
    C11 0.7120(4) 0.2538(2) -0.1256(4) 0.0344(11) Uani d . 1 . C
    O11 0.7818(3) 0.2802(2) -0.1126(4) 0.0535(11) Uani d . 1 . O
    C12 0.6959(4) 0.2248(2) -0.2281(4) 0.0332(11) Uani d . 1 . C
    C13 0.7593(4) 0.2312(2) -0.3219(5) 0.0351(11) Uani d . 1 . C
    H13 0.8099(4) 0.2538(2) -0.3197(5) 0.06(2)   Uiso calc R 1 . H
    C14 0.7481(4) 0.2042(2) -0.4196(5) 0.0354(12) Uani d . 1 . C
    O14 0.8078(3) 0.2065(2) -0.5160(4) 0.0496(10) Uani d . 1 . O
    H14 0.8555 0.2286 -0.5150 0.123 Uiso d . 1 . H
    C15 0.6711(4) 0.1711(2) -0.4244(5) 0.0369(12) Uani d . 1 . C
    O15 0.6590(4) 0.14380(15) -0.5191(3) 0.0486(10) Uani d . 1 . O
    H15 0.7169 0.1442 -0.5652 0.026 Uiso d . 1 . H
    C16 0.6045(5) 0.1664(2) -0.3314(5) 0.0397(12) Uani d . 1 . C
    O16 0.5232(4) 0.1362(2) -0.3377(4) 0.0541(11) Uani d . 1 . O
    H16 0.5097 0.1324 -0.4117 0.101 Uiso d . 1 . H
    C17 0.6169(4) 0.1922(2) -0.2336(5) 0.0368(12) Uani d . 1 . C
    H17 0.5729(4) 0.1881(2) -0.1712(5) 0.024(12) Uiso calc R 1 . H
    C21 0.4594(4) 0.3390(2) 0.1781(4) 0.0315(11) Uani d . 1 . C
    O21 0.4209(5) 0.3436(2) 0.0845(4) 0.072(2) Uani d . 1 . O
    C22 0.4406(4) 0.36874(15) 0.2788(4) 0.0285(10) Uani d . 1 . C
    C23 0.3550(4) 0.3972(2) 0.2692(5) 0.0355(11) Uani d . 1 . C
    H23 0.3173(4) 0.3970(2) 0.2010(5) 0.035(15) Uiso calc R 1 . H
    C24 0.3245(4) 0.4255(2) 0.3574(5) 0.0378(12) Uani d . 1 . C
    O24 0.2404(3) 0.45298(14) 0.3552(4) 0.0507(11) Uani d . 1 . O
    H24 0.2109 0.4502 0.2904 0.084 Uiso d . 1 . H
    C25 0.3807(4) 0.4269(2) 0.4583(5) 0.0334(11) Uani d . 1 . C
    O25 0.3508(3) 0.45470(14) 0.5464(4) 0.0478(10) Uani d . 1 . O
    H25 0.2943 0.4624 0.5361 0.049 Uiso d . 1 . H
    C26 0.4669(4) 0.39920(15) 0.4687(4) 0.0294(10) Uani d . 1 . C
    O26 0.5141(3) 0.40303(12) 0.5734(3) 0.0385(9) Uani d . 1 . O
    C27 0.4986(4) 0.36955(14) 0.3814(4) 0.0276(10) Uani d . 1 . C
    C31 0.4529(4) 0.15062(15) 0.1375(4) 0.0259(10) Uani d . 1 . C
    O31 0.4361(3) 0.14519(12) 0.2369(3) 0.0370(8) Uani d . 1 . O
    C32 0.4246(4) 0.11946(14) 0.0409(4) 0.0256(10) Uani d . 1 . C
    C33 0.3693(4) 0.1375(2) -0.0495(4) 0.0299(11) Uani d . 1 . C
    H33 0.3595(4) 0.1691(2) -0.0551(4) 0.028(14) Uiso calc R 1 . H
    C34 0.3283(4) 0.1086(2) -0.1318(5) 0.0335(11) Uani d . 1 . C
    O34 0.2673(4) 0.12685(13) -0.2152(4) 0.0608(14) Uani d . 1 . O
    H34 0.2312 0.1063 -0.2462 0.037 Uiso d . 1 . H
    C35 0.3471(4) 0.0617(2) -0.1259(4) 0.0297(10) Uani d . 1 . C
    O35 0.3070(3) 0.03240(12) -0.2075(3) 0.0409(9) Uani d . 1 . O
    H35 0.3189 0.0382 -0.2680 0.082 Uiso d . 1 . H
    C36 0.4057(4) 0.04443(14) -0.0368(4) 0.0281(10) Uani d . 1 . C
    O36 0.4255(3) -0.00221(11) -0.0345(3) 0.0386(9) Uani d . 1 . O
    H36 0.3875 -0.0147 -0.0834 0.086 Uiso d . 1 . H
    C37 0.4450(3) 0.07169(15) 0.0506(4) 0.0248(9) Uani d . 1 . C
    C41 0.5489(4) 0.25614(14) 0.4201(4) 0.0259(10) Uani d . 1 . C
    O41 0.4785(3) 0.23011(12) 0.4392(3) 0.0379(9) Uani d . 1 . O
    C42 0.5680(4) 0.30028(15) 0.4823(4) 0.0269(10) Uani d . 1 . C
    C43 0.5623(4) 0.3008(2) 0.5968(4) 0.0338(12) Uani d . 1 . C
    H43 0.5369(4) 0.2751(2) 0.6350(4) 0.053(18) Uiso calc R 1 . H
    C44 0.5951(5) 0.3410(2) 0.6650(5) 0.0358(12) Uani d . 1 . C
    O44 0.6015(5) 0.34154(14) 0.7674(3) 0.0578(13) Uani d . 1 . O
    C45 0.6157(4) 0.3847(2) 0.5934(5) 0.0337(11) Uani d . 1 . C
    O45 0.6704(4) 0.41735(13) 0.6503(3) 0.0461(10) Uani d . 1 . O
    H45 0.6625 0.4179 0.7168 0.048 Uiso d . 1 . H
    C46 0.6680(4) 0.3730(2) 0.4795(4) 0.0303(11) Uani d . 1 . C
    O461 0.7580(3) 0.34920(13) 0.5078(3) 0.0430(9) Uani d . 1 . O
    H461 0.7825 0.3351 0.4517 0.040 Uiso d . 1 . H
    O462 0.6901(3) 0.41199(11) 0.4135(3) 0.0357(8) Uani d . 1 . O
    H462 0.6048 0.4476 0.4184 0.038 Uiso d . 1 . H
    C47 0.5954(4) 0.34234(14) 0.4088(4) 0.0251(10) Uani d . 1 . C
    H47 0.6292(4) 0.33262(14) 0.3374(4) 0.018(12) Uiso calc R 1 . H
    C61 0.6584(4) 0.1000(2) 0.1041(4) 0.0283(10) Uani d . 1 . C
    O61 0.6637(3) 0.10061(13) 0.0016(3) 0.0444(10) Uani d . 1 . O
    C62 0.6056(4) 0.06547(15) 0.1771(5) 0.0293(10) Uani d . 1 . C
    C63 0.6539(5) 0.0480(2) 0.2729(5) 0.0407(13) Uani d . 1 . C
    H63 0.7190(5) 0.0586(2) 0.2931(5) 0.046(17) Uiso calc R 1 . H
    C64 0.6064(5) 0.0148(2) 0.3397(5) 0.0407(13) Uani d . 1 . C
    O64 0.6547(5) -0.0038(2) 0.4342(5) 0.076(2) Uani d . 1 . O
    H64 0.6481 -0.0251 0.4526 0.046 Uiso d . 1 . H
    C65 0.5088(4) 0.0003(2) 0.3132(4) 0.0341(11) Uani d . 1 . C
    O65 0.4542(4) -0.03114(14) 0.3755(4) 0.0520(11) Uani d . 1 . O
    H65 0.4962 -0.0372 0.4348 0.137 Uiso d . 1 . H
    O66 0.3583(3) 0.00795(14) 0.1960(4) 0.0447(10) Uani d . 1 . O
    H66 0.3463 -0.0129 0.2392 0.051 Uiso d . 1 . H
    C66 0.4583(4) 0.0192(2) 0.2187(4) 0.0295(10) Uani d . 1 . C
    C67 0.5054(4) 0.05160(14) 0.1467(4) 0.0262(10) Uani d . 1 . C
    O1W 0.8513(4) 0.2943(2) 0.3418(5) 0.0697(14) 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 0.4431(4) 0.1012(2) -0.5421(4) 0.0613(12) 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 0.0967(5) 0.4384(2) 0.2005(5) 0.074(2) 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 0.6907(5) 0.4301(2) 0.8796(5) 0.087(2) 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 0.4464(10) 0.4695(3) 0.7578(8) 0.153(4) 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 0.5432(15) -0.0787(3) 0.5493(8) 0.212(8) Uani d . 1 . O
    H61W 0.5600 -0.0619 0.6216 0.038 Uiso d . 1 . H
    H62W 0.5400 -0.0993 0.5525 0.038 Uiso d . 1 . H
    O7W 0.3894(17) 0.0268(3) -0.4130(12) 0.299(13) Uani d . 1 . O
    H71W 0.3962 0.0060 -0.5000 0.038 Uiso d . 1 . H
    H72W 0.3362 -0.0107 -0.4064 0.038 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 0.039(3) 0.017(2) 0.029(2) -0.003(2) -0.004(2) -0.001(2)
    O1 0.042(2) 0.027(2) 0.028(2) -0.0099(15) 0.0028(14) -0.0035(14)
    C2 0.044(3) 0.017(2) 0.025(2) 0.000(2) -0.007(2) -0.007(2)
    O2 0.044(2) 0.022(2) 0.029(2) 0.0105(14) -0.009(2) -0.0072(14)
    C3 0.034(3) 0.018(2) 0.025(2) -0.004(2) -0.002(2) -0.010(2)
    O3 0.034(2) 0.0177(14) 0.027(2) -0.0063(13) 0.0016(14) -0.0065(13)
    C4 0.032(2) 0.019(2) 0.027(2) -0.001(2) -0.003(2) -0.004(2)
    O4 0.037(2) 0.0163(14) 0.025(2) -0.0029(12) -0.0019(13) -0.0049(13)
    C5 0.033(2) 0.018(2) 0.031(2) 0.000(2) -0.002(2) -0.001(2)
    O5 0.033(2) 0.021(2) 0.034(2) -0.0047(13) -0.0012(14) 0.0001(14)
    C6 0.031(3) 0.021(2) 0.041(3) -0.002(2) 0.007(2) -0.005(2)
    O6 0.039(2) 0.0164(15) 0.038(2) -0.0026(13) -0.0013(15) -0.0030(14)
    C11 0.044(3) 0.030(2) 0.029(3) -0.004(2) 0.000(2) 0.003(2)
    O11 0.054(3) 0.058(2) 0.049(2) -0.031(2) 0.006(2) -0.012(2)
    C12 0.040(3) 0.032(2) 0.027(2) 0.003(2) -0.003(2) -0.001(2)
    C13 0.037(3) 0.035(3) 0.033(3) -0.001(2) -0.006(2) 0.002(2)
    C14 0.038(3) 0.041(3) 0.027(3) 0.011(2) 0.000(2) 0.006(2)
    O14 0.047(2) 0.067(3) 0.035(2) 0.002(2) 0.005(2) 0.003(2)
    C15 0.048(3) 0.034(2) 0.028(3) 0.010(2) -0.007(2) -0.001(2)
    O15 0.063(3) 0.051(2) 0.032(2) 0.003(2) -0.001(2) -0.008(2)
    C16 0.044(3) 0.034(3) 0.041(3) -0.005(2) 0.000(2) -0.002(2)
    O16 0.063(3) 0.055(2) 0.044(2) -0.026(2) -0.003(2) -0.013(2)
    C17 0.040(3) 0.041(3) 0.029(3) -0.006(2) 0.002(2) 0.002(2)
    C21 0.036(3) 0.028(2) 0.031(3) 0.004(2) -0.005(2) -0.002(2)
    O21 0.113(4) 0.061(3) 0.042(3) 0.050(3) -0.031(3) -0.018(2)
    C22 0.035(3) 0.017(2) 0.033(3) -0.001(2) 0.002(2) 0.002(2)
    C23 0.039(3) 0.026(2) 0.042(3) 0.001(2) -0.001(2) 0.000(2)
    C24 0.044(3) 0.023(2) 0.046(3) 0.003(2) 0.005(2) -0.002(2)
    O24 0.048(2) 0.042(2) 0.061(3) 0.023(2) -0.004(2) -0.010(2)
    C25 0.044(3) 0.020(2) 0.036(3) 0.000(2) 0.008(2) -0.003(2)
    O25 0.047(2) 0.048(2) 0.049(2) 0.011(2) 0.007(2) -0.021(2)
    C26 0.041(3) 0.017(2) 0.030(2) -0.004(2) 0.006(2) 0.000(2)
    O26 0.055(2) 0.030(2) 0.030(2) 0.007(2) -0.002(2) -0.0069(15)
    C27 0.039(3) 0.013(2) 0.031(3) -0.003(2) 0.007(2) 0.003(2)
    C31 0.028(2) 0.019(2) 0.031(3) -0.001(2) -0.002(2) -0.003(2)
    O31 0.055(2) 0.028(2) 0.028(2) -0.004(2) -0.001(2) -0.0025(15)
    C32 0.030(2) 0.014(2) 0.033(3) -0.003(2) -0.003(2) 0.000(2)
    C33 0.037(3) 0.016(2) 0.036(3) 0.001(2) -0.009(2) 0.000(2)
    C34 0.043(3) 0.023(2) 0.034(3) -0.001(2) -0.013(2) -0.002(2)
    O34 0.096(4) 0.025(2) 0.061(3) 0.008(2) -0.050(3) -0.004(2)
    C35 0.033(2) 0.020(2) 0.036(3) -0.004(2) -0.010(2) -0.005(2)
    O35 0.055(2) 0.029(2) 0.038(2) -0.005(2) -0.016(2) -0.008(2)
    C36 0.035(3) 0.012(2) 0.037(3) 0.000(2) -0.002(2) 0.001(2)
    O36 0.058(2) 0.016(2) 0.042(2) 0.0036(15) -0.011(2) -0.0064(15)
    C37 0.025(2) 0.018(2) 0.031(2) 0.000(2) -0.002(2) 0.001(2)
    C41 0.039(3) 0.017(2) 0.021(2) 0.004(2) -0.005(2) 0.001(2)
    O41 0.046(2) 0.029(2) 0.039(2) -0.012(2) 0.005(2) -0.003(2)
    C42 0.038(3) 0.018(2) 0.025(2) -0.001(2) 0.003(2) 0.000(2)
    C43 0.052(3) 0.020(2) 0.030(3) -0.002(2) -0.001(2) 0.002(2)
    C44 0.052(3) 0.027(2) 0.029(3) 0.001(2) -0.001(2) 0.000(2)
    O44 0.116(4) 0.037(2) 0.020(2) -0.005(2) -0.002(2) -0.003(2)
    C45 0.047(3) 0.023(2) 0.031(3) -0.003(2) 0.000(2) -0.003(2)
    O45 0.070(3) 0.035(2) 0.033(2) -0.012(2) -0.001(2) -0.011(2)
    C46 0.039(3) 0.021(2) 0.031(3) -0.004(2) -0.001(2) 0.001(2)
    O461 0.043(2) 0.042(2) 0.044(2) 0.000(2) -0.004(2) -0.009(2)
    O462 0.050(2) 0.022(2) 0.035(2) -0.0049(15) 0.007(2) 0.0004(15)
    C47 0.034(2) 0.016(2) 0.025(2) 0.001(2) 0.000(2) 0.000(2)
    C61 0.025(2) 0.022(2) 0.039(3) 0.002(2) -0.003(2) -0.005(2)
    O61 0.061(3) 0.036(2) 0.037(2) -0.016(2) 0.006(2) -0.007(2)
    C62 0.032(2) 0.015(2) 0.041(3) -0.001(2) -0.004(2) -0.001(2)
    C63 0.043(3) 0.029(2) 0.050(3) -0.006(2) -0.015(3) 0.000(2)
    C64 0.060(4) 0.026(2) 0.036(3) -0.002(2) -0.016(3) 0.003(2)
    O64 0.112(4) 0.042(2) 0.073(3) -0.018(3) -0.057(3) 0.024(2)
    C65 0.050(3) 0.021(2) 0.031(3) -0.004(2) 0.003(2) 0.002(2)
    O65 0.070(3) 0.042(2) 0.044(2) -0.013(2) -0.004(2) 0.015(2)
    O66 0.041(2) 0.046(2) 0.046(2) -0.016(2) -0.003(2) 0.015(2)
    C66 0.030(3) 0.023(2) 0.035(3) -0.005(2) 0.001(2) -0.001(2)
    C67 0.039(3) 0.014(2) 0.025(2) -0.001(2) -0.002(2) -0.001(2)
    O1W 0.065(3) 0.065(3) 0.080(4) -0.006(2) -0.015(3) -0.010(3)
    O2W 0.070(3) 0.058(3) 0.056(3) 0.001(2) 0.008(2) -0.007(2)
    O3W 0.077(3) 0.084(4) 0.062(3) 0.023(3) -0.010(3) -0.020(3)
    O4W 0.084(4) 0.108(5) 0.068(4) -0.018(4) -0.020(3) 0.001(3)
    O5W 0.225(12) 0.115(6) 0.120(6) 0.059(7) -0.061(8) -0.041(6)
    O6W 0.44(2)   0.095(6) 0.098(6) 0.089(10) -0.091(10) -0.007(5)
    O7W 0.58(3)   0.067(5) 0.251(14) -0.048(10) 0.310(19) -0.034(6)