#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008994.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_2008994
loop_
_publ_author_name
'Stenutz, R.'
'Shang, M.'
'Serianni, A. S.'
_publ_section_title
;
 Methyl \b-lactoside (methyl
 4-<i>O</i>-\b-<small>D</small>-galactopyranosyl-\b-<small>D</small>-glucopyranoside)
 methanol solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1719
_journal_page_last               1721
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H24 O11 ,CH4 O'
_chemical_formula_sum            'C14 H28 O12'
_chemical_formula_weight         388.36
_chemical_name_common
;
 Methyl \b-lactoside
;
_chemical_name_systematic
;
 Methyl 4-O-\b-D-galactopyranosyl-\b-D-glucopyranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6590(10)
_cell_length_b                   25.117(2)
_cell_length_c                   7.7580(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      18
_cell_volume                     874.8(2)
_computing_cell_refinement       CAD4-ARGUS
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;
Chi90s (Boyle, 1997), Xcad4 (Harms, 1997) and  SHELXTL (Sheldrick, 1994)
;
_computing_molecular_graphics    'ORTEPIII for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3473
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
empirical (North et al., 1968).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar-shaped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(9)
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0791
_refine_ls_wR_factor_obs         0.0781
_reflns_number_observed          1541
_reflns_number_total             1584
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    bk1465.cif
_[local]_cod_data_source_block   se9802
_[local]_cod_cif_authors_sg_H-M  P21
_cod_original_cell_volume        874.9(2)
_cod_database_code               2008994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.0370(12) 0.0292(12) 0.0245(11) -0.0008(10) 0.0029(9) 0.0039(9)
O1 0.0664(12) 0.0289(9) 0.0314(9) -0.0006(9) 0.0108(8) 0.0085(8)
C2 0.0327(12) 0.0296(12) 0.0214(11) -0.0044(9) 0.0042(9) 0.0031(9)
O2 0.0568(12) 0.0351(10) 0.0259(8) -0.0131(8) -0.0040(8) 0.0055(7)
C3 0.0344(11) 0.0265(12) 0.0248(11) -0.0038(9) 0.0085(9) -0.0010(9)
O3 0.0638(12) 0.0242(8) 0.0290(8) 0.0001(8) 0.0205(8) 0.0000(7)
C4 0.0298(10) 0.0248(11) 0.0214(10) -0.0023(9) 0.0075(8) 0.0029(9)
O4 0.0368(8) 0.0245(8) 0.0252(7) 0.0015(7) 0.0119(6) 0.0036(6)
C5 0.0325(11) 0.0238(11) 0.0275(11) -0.0004(9) 0.0083(9) 0.0025(9)
O5 0.0429(9) 0.0239(8) 0.0249(8) -0.0041(7) 0.0039(7) 0.0033(6)
C6 0.0395(13) 0.0283(12) 0.0267(11) -0.0001(9) 0.0096(10) -0.0036(9)
O6 0.0373(9) 0.0350(9) 0.0317(9) -0.0044(7) 0.0002(7) 0.0060(7)
C7 0.106(3) 0.033(2) 0.047(2) 0.010(2) 0.012(2) 0.0095(13)
C1' 0.0294(10) 0.0255(11) 0.0215(10) -0.0012(9) 0.0065(9) 0.0017(8)
C2' 0.0277(10) 0.0262(12) 0.0206(10) -0.0038(9) 0.0067(8) -0.0009(8)
O2' 0.0455(10) 0.0400(10) 0.0243(8) -0.0145(8) 0.0076(7) -0.0069(7)
C3' 0.0241(10) 0.0333(12) 0.0212(10) 0.0020(9) 0.0051(8) 0.0053(9)
O3' 0.0335(9) 0.0450(10) 0.0237(8) 0.0052(7) 0.0057(7) 0.0094(7)
C4' 0.0235(10) 0.0254(11) 0.0283(11) 0.0039(9) 0.0072(8) 0.0020(9)
O4' 0.0304(8) 0.0283(9) 0.0400(9) -0.0014(7) 0.0108(7) 0.0054(7)
C5' 0.0271(10) 0.0269(11) 0.0224(10) 0.0025(9) 0.0057(8) -0.0023(9)
O5' 0.0315(8) 0.0241(8) 0.0217(7) 0.0020(6) 0.0015(6) 0.0008(6)
C6' 0.0385(12) 0.0299(12) 0.0263(11) -0.0002(10) 0.0034(9) -0.0014(10)
O6' 0.0364(9) 0.0505(11) 0.0205(8) -0.0035(8) 0.0033(7) -0.0014(7)
O11 0.127(2) 0.0284(10) 0.0644(15) -0.0018(13) 0.048(2) -0.0032(10)
C11 0.094(3) 0.042(2) 0.051(2) -0.002(2) 0.022(2) 0.0034(14)
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_type_symbol
C1 0.6854(6) 1.00359(10) 0.4609(3) 0.0313(5) Uani d . 1 C
H1 0.4742(6) 1.00467(10) 0.4586(3) 0.038 Uiso calc R 1 H
O1 0.7464(5) 1.04114(7) 0.3450(2) 0.0427(4) Uani d . 1 O
C2 0.7650(5) 0.94972(10) 0.3985(3) 0.0285(5) Uani d . 1 C
H2 0.9674(5) 0.95214(10) 0.3844(3) 0.034 Uiso calc R 1 H
O2 0.5696(5) 0.93862(8) 0.2280(2) 0.0422(5) Uani d . 1 O
H2O 0.484(7) 0.9103(8) 0.2319(15) 0.063 Uiso calc R 1 H
C3 0.7623(5) 0.90559(9) 0.5320(3) 0.0284(5) Uani d . 1 C
H3 0.5550(5) 0.89620(9) 0.5240(3) 0.034 Uiso calc R 1 H
O3 0.9027(4) 0.86130(7) 0.4746(2) 0.0375(4) Uani d . 1 O
H3O 0.854(7) 0.8339(2) 0.517(4) 0.056 Uiso calc R 1 H
C4 0.9153(5) 0.92220(9) 0.7246(3) 0.0252(5) Uani d . 1 C
H4 1.1316(5) 0.92265(9) 0.7426(3) 0.030 Uiso calc R 1 H
O4 0.8423(4) 0.88757(6) 0.8542(2) 0.0281(3) Uani d . 1 O
C5 0.8097(5) 0.97748(9) 0.7634(3) 0.0279(5) Uani d . 1 C
H5 0.5945(5) 0.97606(9) 0.7493(3) 0.033 Uiso calc R 1 H
O5 0.8659(4) 1.01404(6) 0.6352(2) 0.0316(4) Uani d . 1 O
C6 0.9595(6) 0.99823(10) 0.9480(3) 0.0314(5) Uani d . 1 C
H6A 0.8640(6) 1.03106(10) 0.9685(3) 0.038 Uiso calc R 1 H
H6B 0.9372(6) 0.97248(10) 1.0367(3) 0.038 Uiso calc R 1 H
O6 1.2680(4) 1.00779(8) 0.9678(2) 0.0364(4) Uani d . 1 O
H6O 1.3673(4) 0.9906(11) 1.053(3) 0.055 Uiso calc R 1 H
C7 0.6129(10) 1.09146(13) 0.3550(4) 0.0633(10) Uani d . 1 C
H7A 0.6393(10) 1.11392(13) 0.2603(4) 0.095 Uiso calc R 1 H
H7B 0.7050(10) 1.10772(13) 0.4683(4) 0.095 Uiso calc R 1 H
H7C 0.4040(10) 1.08676(13) 0.3432(4) 0.095 Uiso calc R 1 H
C1' 0.9913(5) 0.83924(9) 0.8833(3) 0.0255(5) Uani d . 1 C
H1' 1.1917(5) 0.84306(9) 0.8670(3) 0.031 Uiso calc R 1 H
C2' 1.0092(5) 0.81897(9) 1.0715(3) 0.0248(5) Uani d . 1 C
H2' 0.8080(5) 0.81598(9) 1.0873(3) 0.030 Uiso calc R 1 H
O2' 1.1795(4) 0.85454(7) 1.2001(2) 0.0369(4) Uani d . 1 O
H2O' 1.108(5) 0.8564(12) 1.286(2) 0.055 Uiso calc R 1 H
C3' 1.1569(5) 0.76405(9) 1.0925(3) 0.0264(5) Uani d . 1 C
H3' 1.3574(5) 0.76916(9) 1.0776(3) 0.032 Uiso calc R 1 H
O3' 1.1935(4) 0.74226(8) 1.2662(2) 0.0345(4) Uani d . 1 O
H3O' 1.040(3) 0.7465(14) 1.297(2) 0.052 Uiso calc R 1 H
C4' 0.9980(5) 0.72553(9) 0.9468(3) 0.0257(5) Uani d . 1 C
H4' 1.1149(5) 0.69272(9) 0.9554(3) 0.031 Uiso calc R 1 H
O4' 0.7099(4) 0.71325(7) 0.9658(2) 0.0326(4) Uani d . 1 O
H4O' 0.705(2) 0.6819(4) 0.995(5) 0.049 Uiso calc R 1 H
C5' 0.9711(5) 0.75163(9) 0.7663(3) 0.0257(4) Uani d . 1 C
H5' 1.1707(5) 0.75727(9) 0.7506(3) 0.031 Uiso calc R 1 H
O5' 0.8230(4) 0.80191(6) 0.7581(2) 0.0268(4) Uani d . 1 O
C6' 0.7890(6) 0.71917(10) 0.6115(3) 0.0326(5) Uani d . 1 C
H6A' 0.8839(6) 0.68496(10) 0.6078(3) 0.039 Uiso calc R 1 H
H6B' 0.5921(6) 0.71287(10) 0.6270(3) 0.039 Uiso calc R 1 H
O6' 0.7648(4) 0.74709(8) 0.4482(2) 0.0366(4) Uani d . 1 O
H6O' 0.5907(13) 0.7470(12) 0.388(2) 0.055 Uiso calc R 1 H
O11 1.3505(8) 1.11380(9) 0.9217(3) 0.0688(7) Uani d . 1 O
H11O 1.348(13) 1.08280(12) 0.954(3) 0.103 Uiso calc R 1 H
C11 1.3939(10) 1.1150(2) 0.7511(5) 0.0618(9) Uani d . 1 C
H11A 1.2879(10) 1.0861(2) 0.6817(5) 0.093 Uiso calc R 1 H
H11B 1.6025(10) 1.1117(2) 0.7598(5) 0.093 Uiso calc R 1 H
H11C 1.3211(10) 1.1481(2) 0.6942(5) 0.093 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O5 108.8(2) ?
O1 C1 C2 106.9(2) ?
O5 C1 C2 109.7(2) ?
O1 C1 H1 110.45(14) ?
O5 C1 H1 110.45(12) ?
C2 C1 H1 110.45(13) ?
C1 O1 C7 113.7(2) yes
O2 C2 C1 108.8(2) ?
O2 C2 C3 111.8(2) ?
C1 C2 C3 112.7(2) ?
O2 C2 H2 107.76(14) ?
C1 C2 H2 107.76(13) ?
C3 C2 H2 107.76(13) ?
C2 O2 H2O 109.47(12) ?
O3 C3 C2 105.6(2) ?
O3 C3 C4 112.7(2) ?
C2 C3 C4 112.3(2) ?
O3 C3 H3 108.68(12) ?
C2 C3 H3 108.68(13) ?
C4 C3 H3 108.68(12) ?
C3 O3 H3O 109.47(14) ?
O4 C4 C5 105.3(2) ?
O4 C4 C3 112.5(2) ?
C5 C4 C3 110.4(2) ?
O4 C4 H4 109.53(11) ?
C5 C4 H4 109.53(12) ?
C3 C4 H4 109.53(13) ?
C1' O4 C4 116.2(2) yes
O5 C5 C6 108.3(2) ?
O5 C5 C4 108.6(2) ?
C6 C5 C4 114.1(2) ?
O5 C5 H5 108.57(11) ?
C6 C5 H5 108.57(13) ?
C4 C5 H5 108.57(12) ?
C1 O5 C5 112.0(2) yes
O6 C6 C5 111.0(2) ?
O6 C6 H6A 109.45(13) ?
C5 C6 H6A 109.45(13) ?
O6 C6 H6B 109.45(12) ?
C5 C6 H6B 109.45(13) ?
H6A C6 H6B 108.0 ?
C6 O6 H6O 109.47(13) ?
O1 C7 H7A 109.5(2) ?
O1 C7 H7B 109.5(2) ?
H7A C7 H7B 109.5 ?
O1 C7 H7C 109.5(2) ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
O4 C1' O5' 107.8(2) ?
O4 C1' C2' 110.1(2) ?
O5' C1' C2' 108.2(2) ?
O4 C1' H1' 110.24(10) ?
O5' C1' H1' 110.24(11) ?
C2' C1' H1' 110.24(11) ?
O2' C2' C1' 109.9(2) ?
O2' C2' C3' 110.0(2) ?
C1' C2' C3' 108.0(2) ?
O2' C2' H2' 109.61(11) ?
C1' C2' H2' 109.61(11) ?
C3' C2' H2' 109.61(11) ?
C2' O2' H2O' 109.47(13) ?
O3' C3' C4' 111.8(2) ?
O3' C3' C2' 112.6(2) ?
C4' C3' C2' 112.2(2) ?
O3' C3' H3' 106.59(11) ?
C4' C3' H3' 106.59(11) ?
C2' C3' H3' 106.59(11) ?
C3' O3' H3O' 109.47(11) ?
O4' C4' C5' 109.9(2) ?
O4' C4' C3' 110.2(2) ?
C5' C4' C3' 108.3(2) ?
O4' C4' H4' 109.45(11) ?
C5' C4' H4' 109.45(12) ?
C3' C4' H4' 109.45(11) ?
C4' O4' H4O' 109.47(12) ?
O5' C5' C6' 106.2(2) ?
O5' C5' C4' 109.9(2) ?
C6' C5' C4' 112.9(2) ?
O5' C5' H5' 109.22(11) ?
C6' C5' H5' 109.22(12) ?
C4' C5' H5' 109.22(11) ?
C1' O5' C5' 112.3(2) yes
O6' C6' C5' 109.6(2) ?
O6' C6' H6A' 109.76(13) ?
C5' C6' H6A' 109.76(12) ?
O6' C6' H6B' 109.76(12) ?
C5' C6' H6B' 109.76(12) ?
H6A' C6' H6B' 108.2 ?
C6' O6' H6O' 109.47(12) ?
C11 O11 H11O 109.5(2) ?
O11 C11 H11A 109.5(2) ?
O11 C11 H11B 109.5(2) ?
H11A C11 H11B 109.5 ?
O11 C11 H11C 109.5(2) ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.384(3) yes
C1 O5 1.413(3) yes
C1 C2 1.516(3) ?
C1 H1 0.98 ?
O1 C7 1.420(4) yes
C2 O2 1.419(3) ?
C2 C3 1.519(3) ?
C2 H2 0.98 ?
O2 H2O 0.82 ?
C3 O3 1.421(3) ?
C3 C4 1.532(3) ?
C3 H3 0.98 ?
O3 H3O 0.82 ?
C4 O4 1.437(3) yes
C4 C5 1.529(3) ?
C4 H4 0.98 ?
O4 C1' 1.387(3) yes
C5 O5 1.429(3) ?
C5 C6 1.509(3) ?
C5 H5 0.98 ?
C6 O6 1.425(3) ?
C6 H6A 0.97 ?
C6 H6B 0.97 ?
O6 H6O 0.82 ?
C7 H7A 0.96 ?
C7 H7B 0.96 ?
C7 H7C 0.96 ?
C1' O5' 1.425(3) yes
C1' C2' 1.528(3) ?
C1' H1' 0.98 ?
C2' O2' 1.414(3) ?
C2' C3' 1.531(3) ?
C2' H2' 0.98 ?
O2' H2O' 0.82 ?
C3' O3' 1.422(2) ?
C3' C4' 1.521(3) ?
C3' H3' 0.98 ?
O3' H3O' 0.82 ?
C4' O4' 1.423(3) ?
C4' C5' 1.521(3) ?
C4' H4' 0.98 ?
O4' H4O' 0.82 ?
C5' O5' 1.432(3) ?
C5' C6' 1.511(3) ?
C5' H5' 0.98 ?
C6' O6' 1.426(3) ?
C6' H6A' 0.97 ?
C6' H6B' 0.97 ?
O6' H6O' 0.82 ?
O11 C11 1.391(4) ?
O11 H11O 0.82 ?
C11 H11A 0.96 ?
C11 H11B 0.96 ?
C11 H11C 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4' H4'O O11 2_747 1.87 2.686(3) 171 yes
O11 H11O O6 . 1.93 2.727(3) 164 yes
O6 H6O O2 1_656 1.94 2.748(2) 169 yes
O2 H2O O2' 1_454 1.96 2.757(3) 163 yes
O2' H2'O O3 1_556 1.96 2.775(3) 175 yes
O3 H3O O5' . 2.08 2.764(2) 141 yes
O3' H3'O O6' 1_556 1.96 2.740(2) 160 yes
O6' H6'O O3' 1_454 1.84 2.662(2) 175 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O5 C1 O1 C7 -77.4(3) yes
C2 C1 O1 C7 164.2(2) ?
O1 C1 C2 O2 -65.7(2) ?
O5 C1 C2 O2 176.5(2) ?
O1 C1 C2 C3 169.7(2) ?
O5 C1 C2 C3 51.9(3) ?
O2 C2 C3 O3 69.6(3) ?
C1 C2 C3 O3 -167.4(2) ?
O2 C2 C3 C4 -167.2(2) ?
C1 C2 C3 C4 -44.2(3) ?
O3 C3 C4 O4 -77.3(2) ?
C2 C3 C4 O4 163.5(2) ?
O3 C3 C4 C5 165.4(2) ?
C2 C3 C4 C5 46.3(3) ?
C1' O4 C4 C5 -161.3(2) yes
C1' O4 C4 C3 78.4(2) yes
O4 C4 C5 O5 -178.1(2) ?
C3 C4 C5 O5 -56.4(2) ?
O4 C4 C5 C6 61.0(2) ?
C3 C4 C5 C6 -177.3(2) ?
O1 C1 O5 C5 178.6(2) ?
C2 C1 O5 C5 -64.8(2) ?
C6 C5 O5 C1 -168.0(2) ?
C4 C5 O5 C1 67.6(2) ?
O5 C5 C6 O6 -54.6(2) yes
C4 C5 C6 O6 66.5(3) ?
O5' C1' O4 C4 -88.4(2) yes
C4 O4 C1' C2' 153.8(2) ?
O4 C1' C2' O2' -63.5(2) ?
O5' C1' C2' O2' 178.9(2) ?
O4 C1' C2' C3' 176.4(2) ?
O5' C1' C2' C3' 58.9(2) ?
O2' C2' C3' O3' 58.0(2) ?
C1' C2' C3' O3' 178.0(2) ?
O2' C2' C3' C4' -174.8(2) ?
C1' C2' C3' C4' -54.8(2) ?
O3' C3' C4' O4' 60.2(2) ?
C2' C3' C4' O4' -67.3(2) ?
O3' C3' C4' C5' -179.4(2) ?
C2' C3' C4' C5' 53.0(2) ?
O4' C4' C5' O5' 64.7(2) ?
C3' C4' C5' O5' -55.8(2) ?
O4' C4' C5' C6' -53.7(2) ?
C3' C4' C5' C6' -174.2(2) ?
O4 C1' O5' C5' 174.9(2) ?
C2' C1' O5' C5' -66.1(2) ?
C6' C5' O5' C1' -172.5(2) ?
C4' C5' O5' C1' 65.0(2) ?
O5' C5' C6' O6' 57.3(2) yes
C4' C5' C6' O6' 177.8(2) ?