#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011804.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_2011804
loop_
_publ_author_name
'Foces-Foces, C.'
_publ_section_title
;
 Three 1,6-anhydro-\b-<small>D</small>-glycopyranose derivatives
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              298
_journal_page_last               301
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C13 H14 O5'
_chemical_formula_weight         250.25
_chemical_melting_point          460.5(15)
_chemical_name_systematic
1,6-anhydro-3,4-O-(S)-benzylidene-\b-D-galactopyranose
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.871(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0956(3)
_cell_length_b                   5.8461(2)
_cell_length_c                   11.0603(5)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     573.34(4)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection
'Philips PW1100 software (Hornstra & Vossers, 1973)'
_computing_data_reduction        'Xtal3.6 (Hall et al., 1999)'
_computing_molecular_graphics    Xtal3.6
_computing_publication_material  'BONDLA and CIFIO in Xtal3.6'
_computing_structure_refinement  'CRYLSQ in Xtal3.6'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2368
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         4.1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .941
_exptl_absorpt_correction_T_max  .850
_exptl_absorpt_correction_T_min  .760
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .17
_refine_diff_density_max         .15
_refine_diff_density_min         -.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(a+b Fo)^2^(c+d(sin\q)/\l)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_ref         .043
_reflns_number_gt                1127
_reflns_number_total             1127
_reflns_threshold_expression     I>0
_[local]_cod_data_source_file    gd1120.cif
_[local]_cod_data_source_block   III
_[local]_cod_cif_authors_sg_H-M  'P 21 '
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '459-462' was changed to '460.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011804
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
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_occupancy
O1 .1739(2) .45000 .5794(2) .0610(11) Uani 1.0
O2 .5544(3) .2745(6) .5685(2) .0632(12) Uani 1.0
O3 .40298(17) .3488(5) .83675(14) .0406(8) Uani 1.0
O4 .2845(2) .0107(5) .84334(16) .0489(9) Uani 1.0
O5 .2455(3) .1091(6) .51352(18) .0588(11) Uani 1.0
C1 .2890(3) .3421(7) .5331(2) .0506(13) Uani 1.0
C2 .4393(3) .3576(6) .6253(2) .0427(11) Uani 1.0
C3 .4423(3) .2134(7) .7409(2) .0417(11) Uani 1.0
C4 .3271(3) .0171(6) .7268(2) .0445(12) Uani 1.0
C5 .1901(3) .0595(7) .6228(2) .0509(14) Uani 1.0
C6 .1029(3) .2754(8) .6378(3) .0559(14) Uani 1.0
C7 .3703(3) .1849(6) .9202(2) .0414(11) Uani 1.0
C8 .2819(2) .2800(6) 1.0074(2) .0371(10) Uani 1.0
C9 .2712(3) .1490(7) 1.1094(2) .0470(12) Uani 1.0
C10 .1879(3) .2222(8) 1.1920(3) .0594(16) Uani 1.0
C11 .1161(4) .4318(8) 1.1733(3) .0618(17) Uani 1.0
C12 .1260(3) .5651(7) 1.0728(3) .0560(14) Uani 1.0
C13 .2101(3) .4903(7) .9895(2) .0447(12) Uani 1.0
H21 .597(5) .387(10) .529(4) .056(12) Uiso 1.0
H1 .29880 .41594 .44975 .06500 Uiso 1.0
H2 .46026 .52732 .65188 .05400 Uiso 1.0
H3 .54953 .14214 .76819 .05200 Uiso 1.0
H4 .37932 -.13346 .70852 .05700 Uiso 1.0
H5 .12224 -.08572 .60895 .06400 Uiso 1.0
H6a -.01030 .25796 .59385 .05500 Uiso 1.0
H6b .11135 .31293 .73112 .05500 Uiso 1.0
H7 .46905 .11657 .97369 .05000 Uiso 1.0
H9 .32553 -.00879 1.12346 .04700 Uiso 1.0
H10 .18014 .12221 1.26808 .06000 Uiso 1.0
H11 .05310 .48793 1.23521 .06300 Uiso 1.0
H12 .07204 .72141 1.05990 .05500 Uiso 1.0
H13 .21812 .59214 .91412 .04300 Uiso 1.0
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
O1 .0514(11) .0568(13) .0718(13) .0027(10) .0072(10) .0168(11)
O2 .0709(12) .0567(14) .0759(13) .0031(11) .0456(11) .0015(11)
O3 .0379(8) .0444(10) .0400(8) -.0074(8) .0098(6) -.0063(8)
O4 .0692(11) .0357(9) .0449(9) -.0066(9) .0196(8) -.0007(8)
O5 .0758(13) .0594(13) .0410(9) -.0193(11) .0124(9) -.0093(9)
C1 .0622(16) .0476(16) .0417(12) -.0058(14) .0110(11) .0051(13)
C2 .0472(12) .0362(13) .0481(12) -.0025(11) .0177(10) -.0022(11)
C3 .0406(11) .0429(15) .0427(11) .0025(11) .0118(9) -.0019(12)
C4 .0586(14) .0322(12) .0459(12) -.0005(11) .0182(10) -.0019(11)
C5 .0618(16) .0466(17) .0441(13) -.0164(14) .0117(11) -.0075(12)
C6 .0428(12) .068(2) .0525(14) -.0035(14) .0007(10) .0064(14)
C7 .0382(10) .0456(14) .0383(11) .0053(10) .0040(9) .0023(11)
C8 .0278(9) .0424(14) .0379(11) -.0003(10) .0005(7) -.0035(10)
C9 .0430(12) .0543(17) .0413(12) .0055(12) .0042(9) .0043(12)
C10 .0585(16) .076(2) .0446(13) .0011(17) .0133(11) .0035(15)
C11 .0561(16) .075(2) .0569(16) .0052(16) .0177(13) -.0147(16)
C12 .0419(13) .0547(18) .0690(17) .0086(13) .0070(11) -.0128(15)
C13 .0392(11) .0413(15) .0501(13) .0015(11) .0024(9) -.0009(12)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .017 .009 'International tables'
H 0 0 'International tables'
O .047 .032 'International tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 0
-3 0 0
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
C1 O1 C6 106.8(2) ?
H21 O2 C2 113(3) ?
C7 O3 C3 103.5(3) ?
C4 O4 C7 107.1(2) ?
C1 O5 C5 101.7(3) ?
H1 C1 O1 110.7 ?
H1 C1 O5 109.8 ?
H1 C1 C2 109.2 ?
O1 C1 O5 106.2(2) ?
O1 C1 C2 111.1(2) ?
O5 C1 C2 109.8(3) ?
H2 C2 O2 110.2 ?
H2 C2 C1 109.2 ?
H2 C2 C3 108.8 ?
O2 C2 C1 109.0(2) ?
O2 C2 C3 107.7(3) yes
C1 C2 C3 112.0(2) ?
H3 C3 O3 112.3 ?
H3 C3 C2 107.7 ?
H3 C3 C4 107.7 ?
O3 C3 C2 110.8(3) yes
O3 C3 C4 102.2(2) yes
C2 C3 C4 116.3(2) ?
H4 C4 O4 112.4 ?
H4 C4 C5 108.9 ?
H4 C4 C3 108.7 ?
O4 C4 C5 110.3(2) yes
O4 C4 C3 104.1(2) yes
C5 C4 C3 112.4(3) ?
H5 C5 O5 110.3 ?
H5 C5 C4 109.8 ?
H5 C5 C6 112.8 ?
O5 C5 C4 106.7(2) ?
O5 C5 C6 102.3(3) ?
C4 C5 C6 114.4(3) ?
H6b C6 H6a 109.3 ?
H6b C6 O1 110.8 ?
H6b C6 C5 111.0 ?
H6a C6 O1 110.9 ?
H6a C6 C5 110.7 ?
O1 C6 C5 104.1(2) ?
H7 C7 O3 110.7 ?
H7 C7 O4 110.5 ?
H7 C7 C8 107.2 ?
O3 C7 O4 105.1(2) ?
O3 C7 C8 113.1(3) ?
O4 C7 C8 110.2(2) ?
C9 C8 C13 119.4(3) ?
C9 C8 C7 117.8(3) ?
C13 C8 C7 122.8(3) ?
H9 C9 C10 119.2 ?
H9 C9 C8 119.7 ?
C10 C9 C8 121.1(3) ?
H10 C10 C9 120.5 ?
H10 C10 C11 120.3 ?
C9 C10 C11 119.2(3) ?
H11 C11 C12 119.9 ?
H11 C11 C10 119.6 ?
C12 C11 C10 120.6(3) ?
H12 C12 C11 119.9 ?
H12 C12 C13 120.1 ?
C11 C12 C13 120.1(4) ?
H13 C13 C8 120.5 ?
H13 C13 C12 119.8 ?
C8 C13 C12 119.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.412(4) ?
O1 C6 1.436(4) ?
O2 H21 .92(5) ?
O2 C2 1.421(4) yes
O3 C7 1.407(4) ?
O3 C3 1.431(4) yes
O4 C4 1.426(3) ?
O4 C7 1.440(4) ?
O5 C1 1.422(5) ?
O5 C5 1.439(4) ?
C1 H1 1.039 ?
C1 C2 1.515(3) ?
C2 H2 1.040 ?
C2 C3 1.527(4) ?
C3 H3 1.042 ?
C3 C4 1.538(5) ?
C4 H4 1.041 ?
C4 C5 1.516(4) ?
C5 H5 1.041 ?
C5 C6 1.519(5) ?
C6 H6b 1.041 ?
C6 H6a 1.042 ?
C7 H7 1.039 ?
C7 C8 1.494(4) ?
C8 C9 1.384(4) ?
C8 C13 1.386(5) ?
C9 H9 1.042 ?
C9 C10 1.379(4) ?
C10 H10 1.040 ?
C10 C11 1.382(6) ?
C11 H11 1.039 ?
C11 C12 1.377(5) ?
C12 H12 1.032 ?
C12 C13 1.393(5) ?
C13 H13 1.040 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
H6a H6b 1.698 .
C2 H21 1.98(5) .
O3 H7 2.023 .
O5 H1 2.026 .
O1 H1 2.027 .
O2 H2 2.030 .
O5 H5 2.048 .
O4 H7 2.050 .
O1 H6b 2.051 .
O1 H6a 2.053 .
C8 H7 2.057 .
O4 H4 2.061 .
O5 H21 2.06(5) 2_646
O3 H3 2.064 .
C11 H12 2.092 .
C2 H3 2.094 .
C10 H9 2.095 .
C12 H11 2.098 .
C10 H11 2.099 .
C5 H4 2.099 .
C2 H1 2.101 .
C1 H2 2.101 .
C4 H3 2.104 .
C8 H9 2.104 .
C3 H2 2.1060 .
C11 H10 2.107 .
C9 H10 2.107 .
C13 H12 2.108 .
C4 H5 2.109 .
C12 H13 2.112 .
C8 H13 2.113 .
C3 H4 2.116 .
C5 H6a 2.124 .
C5 H6b 2.127 .
C6 H5 2.148 .
H21 H2 2.20(5) .
C1 C5 2.219(5) .
C3 C7 2.228(4) .
H3 H4 2.230 .
H2 H4 2.252 1_565
O3 O4 2.260(4) .
O1 O5 2.267(4) .
C1 C6 2.287(5) .
O5 C6 2.304(4) .
C4 C7 2.306(4) .
O3 C4 2.311(4) .
H5 H6a 2.330 .
O1 C5 2.331(4) .
O4 C3 2.339(4) .
O2 H3 2.350 .
H4 H5 2.369 .
O5 C4 2.372(3) .
O2 C3 2.381(4) .
C9 C11 2.381(5) .
O2 C1 2.391(4) .
C9 C13 2.392(5) .
C10 C12 2.396(6) .
C11 C13 2.400(5) .
C8 C12 2.402(5) .
O5 C2 2.403(4) .
O4 C8 2.406(4) .
C8 C10 2.407(4) .
H11 H12 2.409 .
O1 C2 2.415(3) .
O4 C5 2.415(3) .
H9 H10 2.416 .
H10 H11 2.419 .
O3 C8 2.421(3) .
H5 H6a 2.426 2_546
H12 H13 2.427 .
O3 C2 2.435(3) .
H7 H9 2.439 .
O3 H2 2.453 .
C7 C9 2.465(4) .
H1 H2 2.473 .
O3 H13 2.495 .
H6b H11 2.497 2_547
O4 H6b 2.505 .
H3 H9 2.507 2_657
O2 H1 2.518 2_646
C1 C3 2.523(4) .
C7 C13 2.530(5) .
C3 C5 2.538(4) .
O2 H1 2.540 .
H3 H7 2.543 .
O3 H9 2.550 2_657
C4 C6 2.552(4) .
H6a H11 2.559 2_547
O1 H2 2.588 .
C9 H7 2.594 .
C3 H7 2.594 .
C7 H3 2.601 .
C2 C4 2.603(5) .
H6b H13 2.613 .
C4 H6b 2.624 .
C7 H9 2.629 .
H2 H3 2.6300 .
H5 H11 2.631 2_547
O5 H4 2.641 .
O5 H10 2.648 1_554
O3 H6b 2.658 .
O3 H7 2.667 2_657
H21 H1 2.67(4) .
O4 H13 2.679 1_545
H1 H10 2.680 1_554
H21 H4 2.69(5) 2_656
H5 H6b 2.707 .
O4 H5 2.741 .
C7 H13 2.748 .
O2 H21 2.75(5) 2_646
H9 H12 2.752 1_545
C9 C12 2.755(5) .
C8 C11 2.769(5) .
C6 H11 2.775 2_547
C10 C13 2.778(5) .
O1 H5 2.786 1_565
O1 H6a 2.803 2_556
H2 H9 2.803 2_657
O5 H6a 2.807 .
C4 H7 2.809 .
O5 C3 2.810(3) .
O2 H2 2.811 2_646
O3 C13 2.817(4) .
C3 H9 2.818 2_657
O4 H3 2.825 .
C1 C4 2.827(5) .
C1 H21 2.83(5) .
H7 H13 2.843 2_647
C2 C5 2.855(5) .
H21 H2 2.87(5) 2_646
C12 H12 2.874 2_547
C7 H6b 2.879 .
H21 H1 2.90(6) 2_646
O2 O5 2.905(3) .
H1 H11 2.905 1_554
O4 C6 2.936(4) .
O2 O5 2.949(4) 2_656
C13 H7 2.950 2_657
C13 H12 2.954 2_547
C8 H7 2.972 2_657
C13 H6b 2.984 .
C1 H6a 2.986 .
C1 H21 2.99(6) 2_646
H21 H10 3.00(4) 2_657
C1 H6b 3.002 .
O4 H11 3.003 2_547
C5 H21 3.00(5) 2_646
C7 H4 3.006 .
H7 H7 3.009 2_647
H7 H7 3.009 2_657
O5 H6a 3.011 2_546
C5 H11 3.013 2_547
C7 H7 3.020 2_657
O1 C3 3.020(3) .
C11 H12 3.021 2_547
O1 H5 3.023 2_556
C10 H1 3.024 1_556
O4 H9 3.039 .
C3 H6b 3.044 .
C12 H9 3.059 1_565
C3 C6 3.064(3) .
C9 H12 3.064 1_545
O4 C9 3.080(3) .
C2 H4 3.100 .
C8 H6b 3.110 .
C12 H3 3.113 2_657
H21 H3 3.12(5) .
C5 H6a 3.127 2_546
O3 C6 3.130(3) .
C2 C6 3.130(4) .
C6 H5 3.133 2_556
C6 H1 3.135 .
C1 H5 3.135 .
C5 H1 3.135 .
C11 H1 3.139 1_556
O3 H4 3.142 .
C1 H10 3.151 1_554
C4 H21 3.15(5) 2_646
C8 H12 3.157 2_547
C3 H21 3.16(5) .
O1 C4 3.161(3) .
O5 H6b 3.164 .
H6b H12 3.183 2_547
C13 H3 3.185 2_657
O1 O3 3.186(3) .
O3 C5 3.188(4) .
O1 H5 3.195 .
C2 H4 3.197 1_565
C2 H9 3.203 2_657
O1 H4 3.205 1_565
H6a H10 3.210 2_557
C11 H3 3.210 2_657
H6b H10 3.211 2_557
H7 H9 3.215 2_657
H4 H7 3.215 .
C2 H21 3.22(6) 2_646
O2 C1 3.224(5) 2_646
C10 H12 3.228 2_547
H21 H1 3.23(6) 2_656
H2 H10 3.240 2_657
C13 H7 3.246 .
H1 H6a 3.248 2_556
C9 H2 3.251 2_647
O2 C2 3.254(4) 2_646
H21 H5 3.25(5) 2_656
H10 H12 3.279 1_545
H9 H13 3.2790 1_545
C4 H2 3.286 1_545
O5 H2 3.287 .
O3 C1 3.287(3) .
C9 H12 3.291 2_547
O2 H4 3.296 2_656
H1 H3 3.308 2_656
C1 H3 3.317 .
C9 H11 3.321 .
C11 H9 3.322 .
C10 H12 3.328 .
O3 H4 3.329 1_565
C13 H9 3.335 .
C10 H12 3.337 1_545
C8 H12 3.337 .
C12 H10 3.337 .
C9 H13 3.338 .
C11 H13 3.338 .
O2 O2 3.339(4) 2_646
O2 O2 3.339(4) 2_656
C13 H11 3.340 .
C5 H3 3.341 .
C13 H9 3.344 1_565
C8 H10 3.348 .
O2 C4 3.349(4) .
H12 H12 3.353 2_547
H12 H12 3.353 2_557
O2 H10 3.359 2_657
C8 H3 3.361 2_657
C11 H6b 3.367 2_557
H4 H13 3.373 1_545
O4 C13 3.379(5) .
O3 C9 3.381(4) 2_657
C10 H3 3.384 2_657
C1 H4 3.385 .
C4 H2 3.391 .
C4 H6a 3.399 .
H21 H21 3.41(8) 2_656
H21 H21 3.41(8) 2_646
C3 H1 3.406 .
C5 C7 3.411(4) .
C7 H9 3.419 2_657
O2 H4 3.423 .
C3 H5 3.430 .
C6 H4 3.431 .
C9 H3 3.438 2_657
C2 H6b 3.449 .
C1 H21 3.46(6) 2_656
C10 H2 3.473 2_647
H12 H13 3.476 2_557
O5 H3 3.486 .
C3 H21 3.50(5) 2_646
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H21 O5 1_555 1_555 2_656 .91(6) 2.06(5) 2.950(4) 161(4) yes
C1 H1 O2 1_555 1_555 2_656 1.04 2.52 3.224(5) 125 yes
C9 H9 O3 1_555 1_555 2_647 1.04 2.55 3.381(4) 136 yes
C3 H3 Cg 1_555 1_555 2_647 1.04 2.98 3.971(3) 160 yes
C12 H12 Cg 1_555 1_555 2_557 1.04 2.76 3.539(3) 132 ?
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
C6 O1 C1 O5 25.2(3) ?
C6 O1 C1 C2 -94.1(3) ?
C6 O1 C1 H1 144.4 ?
C1 O1 C6 C5 1.1(3) ?
C1 O1 C6 H6a -118.0 ?
C1 O1 C6 H6b 120.5 ?
H21 O2 C2 C1 91(3) ?
H21 O2 C2 C3 -148(3) ?
H21 O2 C2 H2 -29(3) ?
C7 O3 C3 C2 164.4(2) ?
C7 O3 C3 C4 39.9(2) yes
C7 O3 C3 H3 -75.2 ?
C3 O3 C7 O4 -42.0(2) yes
C3 O3 C7 C8 -162.3(2) ?
C3 O3 C7 H7 77.3 ?
C7 O4 C4 C3 -1.3(3) yes
C7 O4 C4 C5 -122.1(3) ?
C7 O4 C4 H4 116.2 ?
C4 O4 C7 O3 26.4(3) yes
C4 O4 C7 C8 148.6(2) ?
C4 O4 C7 H7 -93.1 ?
C5 O5 C1 O1 -42.1(3) ?
C5 O5 C1 C2 78.1(3) ?
C5 O5 C1 H1 -161.8 ?
C1 O5 C5 C4 -79.5(3) ?
C1 O5 C5 C6 41.0(3) ?
C1 O5 C5 H5 161.3 ?
O1 C1 C2 O2 -172.3(3) ?
O1 C1 C2 C3 68.6(4) ?
O1 C1 C2 H2 -52.0 ?
O5 C1 C2 O2 70.5(3) ?
O5 C1 C2 C3 -48.6(3) ?
O5 C1 C2 H2 -169.2 ?
H1 C1 C2 O2 -50.0 ?
H1 C1 C2 C3 -169.1 ?
H1 C1 C2 H2 70.4 ?
O2 C2 C3 O3 146.1(2) ?
O2 C2 C3 C4 -97.9(3) ?
O2 C2 C3 H3 23.0 ?
C1 C2 C3 O3 -94.1(3) ?
C1 C2 C3 C4 21.9(4) ?
C1 C2 C3 H3 142.8 ?
H2 C2 C3 O3 26.7 ?
H2 C2 C3 C4 142.7 ?
H2 C2 C3 H3 -96.4 ?
O3 C3 C4 O4 -23.5(3) yes
O3 C3 C4 C5 95.9(3) ?
O3 C3 C4 H4 -143.5 ?
C2 C3 C4 O4 -144.2(3) ?
C2 C3 C4 C5 -24.8(4) ?
C2 C3 C4 H4 95.8 ?
H3 C3 C4 O4 94.9 ?
H3 C3 C4 C5 -145.7 ?
H3 C3 C4 H4 -25.1 ?
O4 C4 C5 O5 168.7(3) ?
O4 C4 C5 C6 56.3(4) ?
O4 C4 C5 H5 -71.7 ?
C3 C4 C5 O5 53.0(4) ?
C3 C4 C5 C6 -59.4(4) ?
C3 C4 C5 H5 172.6 ?
H4 C4 C5 O5 -67.5 ?
H4 C4 C5 C6 -179.9 ?
H4 C4 C5 H5 52.1 ?
O5 C5 C6 O1 -26.3(3) ?
O5 C5 C6 H6a 92.9 ?
O5 C5 C6 H6b -145.5 ?
C4 C5 C6 O1 88.8(3) ?
C4 C5 C6 H6a -152.1 ?
C4 C5 C6 H6b -30.5 ?
H5 C5 C6 O1 -144.7 ?
H5 C5 C6 H6a -25.6 ?
H5 C5 C6 H6b 96.0 ?
O3 C7 C8 C9 -166.5(2) ?
O3 C7 C8 C13 14.2(3) ?
O4 C7 C8 C9 76.2(3) ?
O4 C7 C8 C13 -103.1(3) ?
H7 C7 C8 C9 -44.2 ?
H7 C7 C8 C13 136.5 ?
C7 C8 C9 C10 -178.1(3) ?
C7 C8 C9 H9 1.0 ?
C13 C8 C9 C10 1.3(4) ?
C13 C8 C9 H9 -179.7 ?
C7 C8 C13 C12 178.2(2) ?
C7 C8 C13 H13 -1.6 ?
C9 C8 C13 C12 -1.1(4) ?
C9 C8 C13 H13 179.1 ?
C8 C9 C10 C11 -1.1(5) ?
C8 C9 C10 H10 179.7 ?
H9 C9 C10 C11 179.9 ?
H9 C9 C10 H10 .7 ?
C9 C10 C11 C12 .7(5) ?
C9 C10 C11 H11 180.0 ?
H10 C10 C11 C12 180.0 ?
H10 C10 C11 H11 -.7 ?
C10 C11 C12 C13 -.6(5) ?
C10 C11 C12 H12 -179.9 ?
H11 C11 C12 C13 -179.9 ?
H11 C11 C12 H12 .8 ?
C11 C12 C13 C8 .8(4) ?
C11 C12 C13 H13 -179.4 ?
H12 C12 C13 C8 -179.9 ?
H12 C12 C13 H13 -.1 ?