#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011803.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_2011803
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_moiety         'C13 H16 O5'
_chemical_formula_sum            'C13 H16 O5'
_chemical_formula_weight         252.27
_chemical_melting_point          395.5(5)
_chemical_name_systematic        1,6-anhydro-4-O-benzyl-\b-D-mannopyranose
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.295(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9752(5)
_cell_length_b                   5.7487(2)
_cell_length_c                   18.0759(14)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1224.34(12)
_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  .033
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2496
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .882
_exptl_absorpt_correction_T_max  .957
_exptl_absorpt_correction_T_min  .794
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .05
_refine_diff_density_max         .13
_refine_diff_density_min         -.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .032
_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         .04
_refine_ls_wR_factor_ref         .040
_reflns_number_gt                1208
_reflns_number_total             1208
_reflns_threshold_expression     I>0
_[local]_cod_data_source_file    gd1120.cif
_[local]_cod_data_source_block   II
_[local]_cod_cif_authors_sg_H-M  'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '395-396' was changed to '395.5(5)' -
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               2011803
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,-z
1/2+x,1/2+y,+z
1/2-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 -.05617(13) .45000 .40193(9) .05042 Uani 1.0
O2 .17482(14) .5584(5) .48498(9) .05069 Uani 1.0
O3 .14253(16) .1487(5) .40399(11) .05179 Uani 1.0
O4 .15252(13) .4803(5) .23568(9) .04512 Uani 1.0
O5 -.01289(14) .6683(5) .30754(9) .04462 Uani 1.0
C1 .0149(2) .6359(6) .38552(13) .04332 Uani 1.0
C2 .14017(19) .5739(6) .40580(12) .03751 Uani 1.0
C3 .16910(17) .3513(6) .36660(12) .03725 Uani 1.0
C4 .10141(18) .3392(6) .28520(11) .03846 Uani 1.0
C5 -.01856(18) .4330(6) .28036(12) .04094 Uani 1.0
C6 -.08476(19) .3149(7) .33444(13) .04869 Uani 1.0
C7 .2379(2) .3640(7) .20513(15) .05073 Uani 1.0
C8 .28658(18) .5257(6) .15410(12) .04184 Uani 1.0
C9 .3955(2) .4879(7) .13973(14) .05165 Uani 1.0
C10 .4411(2) .6339(8) .09248(15) .05999 Uani 1.0
C11 .3808(3) .8221(7) .05976(15) .06002 Uani 1.0
C12 .2728(3) .8619(8) .07337(16) .06217 Uani 1.0
C13 .2266(2) .7155(7) .12012(15) .05387 Uani 1.0
H21 .124(3) .458(7) .5031(17) .05200 Uiso 1.0
H31 .191(3) .124(8) .449(2) .04327 Uiso 1.0
H1 -.00104 .78835 .41279 .04500 Uiso 1.0
H2 .18807 .71074 .39033 .03900 Uiso 1.0
H3 .25553 .35077 .36482 .03900 Uiso 1.0
H4 .09727 .16747 .26747 .04000 Uiso 1.0
H5 -.06030 .42915 .22483 .04200 Uiso 1.0
H6a -.05989 .14350 .34368 .05000 Uiso 1.0
H6b -.17162 .32262 .31379 .05000 Uiso 1.0
H7a .20315 .22027 .17485 .05400 Uiso 1.0
H7b .30189 .31111 .24859 .05400 Uiso 1.0
H9 .44244 .34797 .16471 .05400 Uiso 1.0
H10 .52244 .60283 .08167 .06300 Uiso 1.0
H11 .41584 .93377 .02487 .06400 Uiso 1.0
H12 .22663 1.00363 .04864 .06500 Uiso 1.0
H13 .14514 .74802 .13021 .05700 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 .04494 .06662 .04933 -.00574 .01609 .00191
O2 .05315 .06256 .04005 -.01965 .00321 -.00167
O3 .05727 .03655 .05970 -.00586 -.01076 .01239
O4 .04914 .04473 .05110 .00684 .01962 .00275
O5 .04728 .04319 .04854 .00937 .00615 .00690
C1 .04707 .04286 .04552 .00344 .01190 -.00154
C2 .04130 .03647 .03946 -.00667 .00649 .00096
C3 .03429 .03569 .04618 .00005 .00288 .00207
C4 .04225 .03910 .04032 -.00028 .00698 -.00161
C5 .03887 .04738 .03946 -.00058 .00282 .00103
C6 .03810 .06119 .05137 -.00748 .00683 .00270
C7 .04770 .05025 .06327 .00938 .02338 .00118
C8 .04262 .04726 .04196 .00279 .00850 -.00635
C9 .04469 .06305 .05344 .00781 .01202 .00117
C10 .05022 .08175 .05690 .00388 .01980 .00495
C11 .07015 .06875 .05214 -.00127 .02242 .00404
C12 .07449 .06169 .05994 .01374 .02003 .00901
C13 .05217 .05875 .05901 .01383 .01848 .00355
O1 .0440(8) .0626(11) .0473(8) -.0053(9) .0153(6) .0014(9)
O2 .0524(9) .0603(11) .0371(8) -.0193(9) .0019(6) -.0019(8)
O3 .0552(10) .0336(9) .0583(10) -.0057(8) -.0122(8) .0126(8)
O4 .0486(8) .0414(9) .0491(8) .0066(8) .0189(7) .0027(8)
O5 .0459(8) .0410(9) .0457(9) .0098(8) .0047(6) .0068(8)
C1 .0466(11) .0405(12) .0441(11) .0037(11) .0116(9) -.0017(11)
C2 .0403(11) .0349(12) .0368(11) -.0076(10) .0053(9) .0008(9)
C3 .0329(9) .0331(10) .0439(11) -.0007(9) .0020(8) .0021(10)
C4 .0399(10) .0366(11) .0385(10) -.0009(10) .0061(8) -.0014(10)
C5 .0382(10) .0448(13) .0380(11) -.0012(10) .0018(8) .0012(10)
C6 .0374(10) .0591(17) .0490(12) -.0070(12) .0061(9) .0021(12)
C7 .0477(12) .0494(15) .0599(13) .0100(12) .0223(10) .0013(13)
C8 .0416(11) .0434(13) .0405(10) .0033(11) .0072(9) -.0061(10)
C9 .0433(11) .0614(17) .0513(12) .0076(13) .0113(9) .0014(13)
C10 .0501(13) .079(2) .0542(14) .0043(15) .0183(11) .0043(16)
C11 .0695(16) .064(2) .0502(13) -.0022(16) .0216(12) .0041(14)
C12 .0731(17) .0591(17) .0572(14) .0133(16) .0192(13) .0094(15)
C13 .0514(13) .0562(17) .0570(14) .0143(13) .0177(11) .0036(13)
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
1 -1 -3
-1 1 3
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 107(2) ?
H31 O3 C3 113(3) ?
C7 O4 C4 113.5(3) ?
C1 O5 C5 101.9(2) ?
H1 C1 O5 109.5 ?
H1 C1 O1 111.4 ?
H1 C1 C2 109.9 ?
O5 C1 O1 105.4(2) ?
O5 C1 C2 108.7(2) ?
O1 C1 C2 111.9(2) ?
H2 C2 O2 104.0 ?
H2 C2 C1 109.0 ?
H2 C2 C3 109.0 ?
O2 C2 C1 110.8(2) ?
O2 C2 C3 111.4(2) yes
C1 C2 C3 112.3(2) ?
H3 C3 O3 108.8 ?
H3 C3 C2 109.0 ?
H3 C3 C4 109.0 ?
O3 C3 C2 112.3(2) yes
O3 C3 C4 107.1(2) yes
C2 C3 C4 110.7(2) ?
H4 C4 O4 110.5 ?
H4 C4 C5 109.1 ?
H4 C4 C3 108.9 ?
O4 C4 C5 105.6(2) yes
O4 C4 C3 111.1(2) yes
C5 C4 C3 111.5(2) ?
H5 C5 O5 109.6 ?
H5 C5 C4 109.5 ?
H5 C5 C6 113.3 ?
O5 C5 C4 109.1(2) ?
O5 C5 C6 101.4(2) ?
C4 C5 C6 113.5(2) ?
H6a C6 H6b 109.8 ?
H6a C6 O1 111.1 ?
H6a C6 C5 111.1 ?
H6b C6 O1 110.7 ?
H6b C6 C5 110.6 ?
O1 C6 C5 103.4(2) ?
H7a C7 H7b 109.7 ?
H7a C7 O4 109.5 ?
H7a C7 C8 109.5 ?
H7b C7 O4 109.3 ?
H7b C7 C8 109.3 ?
O4 C7 C8 109.6(3) ?
C13 C8 C9 117.9(3) ?
C13 C8 C7 122.2(2) ?
C9 C8 C7 119.9(3) ?
H9 C9 C10 119.8 ?
H9 C9 C8 119.6 ?
C10 C9 C8 120.6(3) ?
H10 C10 C11 119.4 ?
H10 C10 C9 120.0 ?
C11 C10 C9 120.7(3) ?
H11 C11 C10 120.6 ?
H11 C11 C12 119.9 ?
C10 C11 C12 119.4(3) ?
H12 C12 C13 120.2 ?
H12 C12 C11 119.8 ?
C13 C12 C11 120.1(3) ?
H13 C13 C12 119.3 ?
H13 C13 C8 119.4 ?
C12 C13 C8 121.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.430(3) ?
O1 C6 1.435(3) ?
O2 H21 .94(4) ?
O2 C2 1.420(3) yes
O3 H31 .93(3) ?
O3 C3 1.412(4) yes
O4 C7 1.414(4) ?
O4 C4 1.425(3) ?
O5 C1 1.402(3) ?
O5 C5 1.437(4) ?
C1 H1 1.040 ?
C1 C2 1.522(3) ?
C2 H2 1.041 ?
C2 C3 1.532(4) ?
C3 H3 1.041 ?
C3 C4 1.549(3) ?
C4 H4 1.037 ?
C4 C5 1.522(3) ?
C5 H5 1.039 ?
C5 C6 1.524(4) ?
C6 H6a 1.034 ?
C6 H6b 1.041 ?
C7 H7a 1.036 ?
C7 H7b 1.040 ?
C7 C8 1.499(4) ?
C8 C13 1.388(4) ?
C8 C9 1.391(3) ?
C9 H9 1.038 ?
C9 C10 1.378(5) ?
C10 H10 1.042 ?
C10 C11 1.374(5) ?
C11 H11 1.039 ?
C11 C12 1.379(5) ?
C12 H12 1.040 ?
C12 C13 1.376(5) ?
C13 H13 1.041 ?
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 .
H7a H7b 1.698 .
O2 H31 1.85(3) 4_556
C2 H21 1.92(3) .
O2 H2 1.953 .
C3 H31 1.97(4) .
O5 H1 2.005 .
O3 H3 2.006 .
O4 H7a 2.012 .
O4 H7b 2.013 .
O1 H21 2.03(3) 2_556
O4 H4 2.034 .
O5 H5 2.036 .
O1 H6a 2.049 .
O1 H6b 2.049 .
O1 H1 2.052 .
C8 H7a 2.087 .
C8 H7b 2.088 .
C12 H13 2.093 .
C11 H10 2.093 .
C10 H9 2.097 .
C11 H12 2.099 .
C12 H11 2.100 .
C13 H12 2.101 .
C9 H10 2.103 .
C5 H4 2.103 .
C10 H11 2.104 .
C8 H13 2.104 .
C1 H2 2.105 .
C8 H9 2.106 .
C4 H5 2.110 .
C2 H3 2.114 .
C3 H2 2.114 .
C2 H1 2.115 .
C3 H4 2.125 .
C5 H6b 2.127 .
C5 H6a 2.128 .
C4 H3 2.129 .
C6 H5 2.156 .
C1 C5 2.205(4) .
H31 H3 2.24(4) .
O1 O5 2.252(3) .
H3 H7b 2.278 .
O5 C6 2.292(4) .
H4 H7a 2.294 .
H2 H3 2.298 .
C1 C6 2.300(5) .
O1 C5 2.323(3) .
H5 H6b 2.346 .
O4 C5 2.348(3) .
H11 H11 2.349 2_655
H21 H31 2.36(6) .
C4 C7 2.373(4) .
O5 C2 2.376(3) .
C10 C12 2.378(5) .
O4 C8 2.380(3) .
C9 C13 2.381(4) .
O3 C4 2.382(3) .
C11 C13 2.387(4) .
C9 C11 2.392(5) .
C8 C10 2.406(4) .
H12 H13 2.408 .
C8 C12 2.409(5) .
O5 C4 2.411(4) .
H1 H2 2.413 .
H11 H12 2.414 .
H9 H10 2.415 .
H10 H11 2.416 .
H21 H31 2.42(5) 4_556
O2 C1 2.422(3) .
O5 H7b 2.426 3_455
H4 H5 2.429 .
H1 H6a 2.431 1_565
O3 H4 2.433 .
O2 C3 2.439(3) .
O4 H13 2.439 .
O3 C2 2.445(4) .
O1 C2 2.446(3) .
H2 H6b 2.446 3
O4 C3 2.454(3) .
C7 H4 2.462 .
H7b H9 2.468 .
O3 H6a 2.474 .
C7 C9 2.502(4) .
C1 H21 2.51(3) .
H4 H6a 2.527 .
C7 C13 2.528(5) .
C2 C4 2.535(3) .
C1 C3 2.535(4) .
O4 H5 2.538 .
C3 C5 2.539(3) .
C4 C6 2.548(3) .
O4 H3 2.549 .
O3 H21 2.56(4) .
O1 H21 2.57(3) .
H3 H4 2.570 .
H10 H13 2.575 3_545
H7a H10 2.583 3_445
O2 H31 2.60(4) .
O3 H2 2.597 1_545
H31 H2 2.60(4) 1_545
C4 H7b 2.607 .
C4 H7a 2.608 .
O5 H2 2.608 .
C4 H6a 2.616 .
O2 H1 2.627 .
C9 H7b 2.636 .
H5 H9 2.644 3_455
H7a H12 2.658 1_545
H4 H7b 2.665 .
H9 H13 2.674 3_545
C7 H9 2.680 .
H10 H12 2.680 3_545
C3 H21 2.69(3) .
H5 H6a 2.703 .
O3 H1 2.715 1_545
C7 H13 2.721 .
H21 H2 2.72(4) .
C2 H31 2.74(4) .
O2 O3 2.741(2) 4_556
O5 H9 2.743 3_455
C10 C13 2.744(4) .
C9 C12 2.755(5) .
O1 O2 2.761(3) 2_556
H21 H1 2.76(3) .
O2 O3 2.764(4) .
O4 C13 2.764(4) .
O5 H6b 2.766 .
O4 O5 2.775(3) .
C8 C11 2.788(4) .
O2 H3 2.798 .
C2 C5 2.805(3) .
C6 H4 2.807 .
C1 C4 2.818(4) .
C11 H12 2.819 4_545
H5 H7b 2.825 3_455
C7 H3 2.857 .
H3 H6a 2.858 3
H7a H13 2.882 1_545
H6a H7b 2.886 3_445
O5 H6a 2.887 1_565
C3 H7b 2.889 .
O5 C3 2.895(3) .
H10 H11 2.895 2_655
H10 H10 2.905 2_655
H1 H3 2.911 3_455
C4 H2 2.923 .
C9 H7a 2.932 .
C10 H5 2.936 3
O1 C3 2.936(3) .
O1 O3 2.938(3) .
O3 C6 2.946(3) .
C3 H6a 2.952 .
H21 H21 2.95(4) 2_556
C9 H5 2.965 3
O1 O2 2.968(2) .
C12 H7a 2.975 1_565
C1 H6b 2.979 .
H21 H1 2.98(4) 2_556
H31 H1 2.99(4) 1_545
H7a H9 2.995 .
C3 C6 2.999(3) .
C11 H5 3.004 3
H4 H9 3.005 3_445
C1 H21 3.01(3) 2_556
C12 H12 3.018 4_545
C2 H31 3.02(3) 4_556
C1 H6a 3.024 .
C5 H7b 3.039 3_455
O4 H6b 3.039 3
H6b H7b 3.040 3_455
H31 H2 3.04(3) 4_546
H21 H2 3.04(3) 4_546
H3 H6b 3.043 3
C13 H7a 3.044 .
C10 H12 3.045 4_545
O4 H2 3.054 .
C8 H5 3.088 3
C13 H7a 3.095 1_565
C1 H6a 3.106 1_565
C12 H5 3.112 3
C1 H5 3.118 .
C6 H2 3.124 3_445
C5 H1 3.125 .
O1 C4 3.137(3) .
O3 C5 3.138(3) .
C13 H5 3.143 3
C2 C6 3.146(4) .
C6 H1 3.148 .
H1 H1 3.148 2_556
O4 C2 3.151(3) .
C5 H9 3.151 3_455
O5 H6a 3.159 .
H11 H12 3.159 4_545
H6b H7b 3.163 3_445
C11 H11 3.164 2_655
C6 H21 3.17(3) 2_556
C3 C7 3.172(4) .
O2 H3 3.175 4_556
O3 C1 3.180(4) .
H7a H13 3.184 .
O3 H21 3.19(3) 4_546
O1 H5 3.195 .
C9 H4 3.201 3
O1 H3 3.210 3_455
C4 H31 3.22(4) .
O2 H2 3.232 4_546
H21 H3 3.24(3) .
C11 H10 3.244 2_655
C10 H10 3.259 2_655
C10 H7a 3.262 3
H31 H6a 3.26(3) .
H5 H7a 3.275 3_455
C10 H13 3.280 3_545
C13 H11 3.287 4_545
H31 H4 3.29(3) .
C13 H10 3.288 3_455
C2 H31 3.29(4) 1_565
O5 H4 3.293 1_565
O3 H2 3.294 .
C13 H7b 3.296 .
C5 H2 3.296 .
O2 H1 3.297 2_556
H2 H6a 3.298 3
O5 H3 3.300 3_455
O5 H4 3.301 .
C1 H3 3.301 3_455
O3 C2 3.305(4) 1_545
H11 H13 3.305 4
O2 H21 3.31(4) 4_556
O3 C1 3.310(4) 1_545
C8 H6b 3.313 3
C10 H12 3.319 .
C12 H10 3.320 .
C13 H9 3.324 .
C11 H13 3.325 .
C9 H13 3.325 3_545
O1 H2 3.326 .
C9 H13 3.327 .
C13 H11 3.327 .
O2 H31 3.33(4) 1_565
C11 H9 3.327 .
O1 H2 3.330 3_445
C12 H10 3.330 3_455
H3 H6b 3.334 3_545
C9 H11 3.335 .
H4 H10 3.338 3_445
C8 H12 3.348 .
C8 H10 3.348 .
H21 H6b 3.35(3) 2_556
C7 H6b 3.350 3
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 O1 1_555 1_555 2_556 .94(4) 2.03(2) 2.761(3) 134(3) yes
O2 H21 O3 1_555 1_555 1_555 .94(4) 2.56(4) 2.764(3) 92(2) ?
O3 H31 O2 1_555 1_555 4_546 .93(3) 1.85(3) 2.741(2) 159(4) yes
C2 H2 O3 1_555 1_555 1_565 1.04 2.60 3.305(4) 125 yes
C7 H7b O5 1_555 1_555 3_545 1.04 2.43 3.409(3) 157 yes
C5 H5 Cg 1_555 1_555 3_445 1.04 2.71 3.635(3) 148 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
C6 O1 C1 O5 25.0(3)
C6 O1 C1 C2 -92.9(2)
C6 O1 C1 H1 143.6
C1 O1 C6 C5 3.0(2)
C1 O1 C6 H6a 122.2
C1 O1 C6 H6b -115.5
H21 O2 C2 C1 52(2)
H21 O2 C2 C3 -74(2)
H21 O2 C2 H2 169(2)
H31 O3 C3 C2 -72(3)
H31 O3 C3 C4 167(3)
H31 O3 C3 H3 49(3)
C7 O4 C4 C3 87.1(3)
C7 O4 C4 C5 -151.8(2)
C7 O4 C4 H4 -34.0
C4 O4 C7 C8 -179.9(2)
C4 O4 C7 H7a 60.1
C4 O4 C7 H7b -60.1
C5 O5 C1 O1 -43.8(2)
C5 O5 C1 C2 76.3(3)
C5 O5 C1 H1 -163.7
C1 O5 C5 C4 -75.9(2)
C1 O5 C5 C6 44.1(2)
C1 O5 C5 H5 164.1
O1 C1 C2 O2 -69.0(3)
O1 C1 C2 C3 56.2(3)
O1 C1 C2 H2 177.1
O5 C1 C2 O2 175.1(3)
O5 C1 C2 C3 -59.7(3)
O5 C1 C2 H2 61.2
H1 C1 C2 O2 55.3
H1 C1 C2 C3 -179.5
H1 C1 C2 H2 -58.6
O2 C2 C3 O3 43.8(2)
O2 C2 C3 C4 163.4(2)
O2 C2 C3 H3 -76.8
C1 C2 C3 O3 -81.1(2)
C1 C2 C3 C4 38.4(3)
C1 C2 C3 H3 158.2
H2 C2 C3 O3 158.0
H2 C2 C3 C4 -82.4
H2 C2 C3 H3 37.4
O3 C3 C4 O4 -157.5(2)
O3 C3 C4 C5 84.9(3)
O3 C3 C4 H4 -35.6
C2 C3 C4 O4 79.8(3)
C2 C3 C4 C5 -37.8(3)
C2 C3 C4 H4 -158.2
H3 C3 C4 O4 -40.0
H3 C3 C4 C5 -157.6
H3 C3 C4 H4 82.0
O4 C4 C5 O5 -63.3(2)
O4 C4 C5 C6 -175.6(2)
O4 C4 C5 H5 56.7
C3 C4 C5 O5 57.5(3)
C3 C4 C5 C6 -54.8(3)
C3 C4 C5 H5 177.5
H4 C4 C5 O5 177.9
H4 C4 C5 C6 65.6
H4 C4 C5 H5 -62.1
O5 C5 C6 O1 -28.8(2)
O5 C5 C6 H6a -148.0
O5 C5 C6 H6b 89.7
C4 C5 C6 O1 88.1(3)
C4 C5 C6 H6a -31.1
C4 C5 C6 H6b -153.4
H5 C5 C6 O1 -146.1
H5 C5 C6 H6a 94.6
H5 C5 C6 H6b -27.7
O4 C7 C8 C9 156.1(2)
O4 C7 C8 C13 -23.7(3)
H7a C7 C8 C9 -83.8
H7a C7 C8 C13 96.4
H7b C7 C8 C9 36.4
H7b C7 C8 C13 -143.4
C7 C8 C9 C10 179.5(3)
C7 C8 C9 H9 -.3
C13 C8 C9 C10 -.7(4)
C13 C8 C9 H9 179.6
C7 C8 C13 C12 -179.9(3)
C7 C8 C13 H13 .1
C9 C8 C13 C12 .2(4)
C9 C8 C13 H13 -179.7
C8 C9 C10 C11 1.2(5)
C8 C9 C10 H10 -179.3
H9 C9 C10 C11 -179.0
H9 C9 C10 H10 .4
C9 C10 C11 C12 -1.3(5)
C9 C10 C11 H11 178.9
H10 C10 C11 C12 179.3
H10 C10 C11 H11 -.5
C10 C11 C12 C13 .8(5)
C10 C11 C12 H12 -179.8
H11 C11 C12 C13 -179.4
H11 C11 C12 H12 .0
C11 C12 C13 C8 -.3(5)
C11 C12 C13 H13 179.6
H12 C12 C13 C8 -179.7
H12 C12 C13 H13 .2