#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011802.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_2011802
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 H14 O5'
_chemical_formula_sum            'C13 H14 O5'
_chemical_formula_weight         250.25
_chemical_melting_point          470.5(5)
_chemical_name_systematic
1,6-anhydro-2,3-O-(S)-benzylidene-\b-D-mannopyranose
_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                 96.432(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0265(7)
_cell_length_b                   7.0672(3)
_cell_length_c                   6.3376(2)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     579.77(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  .016
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2488
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .930
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .776
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_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          .33
_exptl_crystal_size_min          .17
_refine_diff_density_max         .18
_refine_diff_density_min         -.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .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         .032
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                1148
_reflns_number_total             1148
_reflns_threshold_expression     I>0
_[local]_cod_data_source_file    gd1120.cif
_[local]_cod_data_source_block   I
_[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 '470-471' was changed to '470.5(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               2011802
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 .28160(11) .45000 .4108(2) .0333(7) Uani 1.0
O2 .35528(11) .6537(3) .7763(2) .0290(6) Uani 1.0
O3 .25646(10) .4150(3) .8805(2) .0293(6) Uani 1.0
O4 .42676(13) .0255(3) .8411(3) .0414(8) Uani 1.0
O5 .42114(11) .2565(3) .4544(2) .0347(7) Uani 1.0
C1 .38799(15) .4435(4) .4896(3) .0287(9) Uani 1.0
C2 .40562(14) .4809(4) .7277(3) .0257(8) Uani 1.0
C3 .35514(15) .3316(4) .8569(3) .0271(8) Uani 1.0
C4 .34065(15) .1360(4) .7550(3) .0301(9) Uani 1.0
C5 .33566(16) .1467(4) .5134(3) .0344(9) Uani 1.0
C6 .24399(17) .2594(5) .4120(4) .0398(11) Uani 1.0
C7 .27979(15) .6075(4) .9176(3) .0272(9) Uani 1.0
C8 .18594(15) .7290(4) .8734(3) .0283(9) Uani 1.0
C9 .15024(18) .8340(4) 1.0342(3) .0376(10) Uani 1.0
C10 .0633(2) .9475(5) .9919(4) .0491(13) Uani 1.0
C11 .0124(2) .9556(5) .7894(4) .0498(13) Uani 1.0
C12 .0479(2) .8523(5) .6276(4) .0466(12) Uani 1.0
C13 .13419(17) .7393(5) .6687(3) .0380(10) Uani 1.0
H41 .409(3) -.102(7) .802(6) .044(10) Uiso 1.0
H1 .43031 .53923 .40958 .04300 Uiso 1.0
H2 .48478 .48122 .77457 .03100 Uiso 1.0
H3 .40065 .31617 1.00138 .02900 Uiso 1.0
H4 .27254 .07696 .79551 .03200 Uiso 1.0
H5 .33933 .01083 .45219 .03700 Uiso 1.0
H6a .22163 .21199 .25868 .04200 Uiso 1.0
H6b .18209 .24890 .50175 .04200 Uiso 1.0
H7 .31007 .62870 1.07459 .03000 Uiso 1.0
H9 .18870 .82888 1.18678 .04100 Uiso 1.0
H10 .03632 1.02635 1.11253 .05300 Uiso 1.0
H11 -.05259 1.04032 .75833 .05200 Uiso 1.0
H12 .00945 .85921 .47472 .04900 Uiso 1.0
H13 .16092 .66127 .54725 .04100 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 .0325(7) .0404(8) .0255(6) .0027(6) -.0035(5) .0015(6)
O2 .0302(7) .0245(7) .0329(7) -.0022(6) .0068(5) -.0001(6)
O3 .0324(7) .0263(7) .0307(6) -.0012(6) .0104(5) .0027(6)
O4 .0419(8) .0281(8) .0506(9) .0050(7) -.0107(7) .0021(7)
O5 .0326(7) .0377(8) .0349(7) .0034(7) .0093(5) -.0048(6)
C1 .0289(9) .0318(10) .0258(8) .0001(9) .0052(7) .0013(8)
C2 .0226(8) .0243(9) .0295(9) -.0008(7) .0006(6) -.0008(8)
C3 .0294(9) .0272(10) .0243(8) -.0005(8) .0014(7) .0021(8)
C4 .0281(9) .0264(10) .0352(10) -.0009(8) .0010(8) .0019(9)
C5 .0325(9) .0344(11) .0353(10) -.0021(9) -.0008(8) -.0073(10)
C6 .0371(11) .0441(13) .0354(11) -.0045(10) -.0086(8) -.0040(10)
C7 .0353(10) .0263(10) .0207(8) -.0020(8) .0055(7) -.0007(7)
C8 .0309(9) .0279(10) .0271(9) -.0018(8) .0073(7) .0009(8)
C9 .0447(11) .0383(12) .0313(9) -.0016(10) .0103(8) -.0048(9)
C10 .0516(13) .0473(14) .0512(13) .0104(12) .0182(10) -.0099(12)
C11 .0434(12) .0480(14) .0584(14) .0132(12) .0070(10) -.0007(13)
C12 .0420(11) .0564(16) .0406(11) .0105(12) .0015(9) .0006(12)
C13 .0376(10) .0465(13) .0300(9) .0056(11) .0037(8) -.0029(10)
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
0 0 2
0 0 -2
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 106.78(16) ?
C2 O2 C7 107.5(2) ?
C7 O3 C3 103.57(17) ?
H41 O4 C4 105(2) ?
C1 O5 C5 101.75(17) ?
H1 C1 O5 110.0 ?
H1 C1 O1 110.9 ?
H1 C1 C2 110.0 ?
O5 C1 O1 106.10(17) ?
O5 C1 C2 107.65(18) ?
O1 C1 C2 112.07(16) ?
H2 C2 O2 113.5 ?
H2 C2 C1 108.5 ?
H2 C2 C3 108.7 ?
O2 C2 C1 109.74(17) ?
O2 C2 C3 103.8(2) yes
C1 C2 C3 112.63(19) ?
H3 C3 O3 112.3 ?
H3 C3 C2 107.9 ?
H3 C3 C4 107.9 ?
O3 C3 C2 102.5(2) yes
O3 C3 C4 110.2(2) yes
C2 C3 C4 115.98(17) ?
H4 C4 O4 110.1 ?
H4 C4 C5 109.0 ?
H4 C4 C3 109.1 ?
O4 C4 C5 110.8(2) yes
O4 C4 C3 106.2(2) yes
C5 C4 C3 111.6(2) ?
H5 C5 O5 109.4 ?
H5 C5 C6 113.2 ?
H5 C5 C4 109.3 ?
O5 C5 C6 101.6(2) ?
O5 C5 C4 109.87(17) ?
C6 C5 C4 113.2(2) ?
H6a C6 H6b 109.6 ?
H6a C6 O1 111.0 ?
H6a C6 C5 110.6 ?
H6b C6 O1 110.9 ?
H6b C6 C5 110.6 ?
O1 C6 C5 104.02(18) ?
H7 C7 O3 110.5 ?
H7 C7 O2 110.5 ?
H7 C7 C8 108.2 ?
O3 C7 O2 105.35(17) ?
O3 C7 C8 111.54(17) ?
O2 C7 C8 110.74(18) ?
C9 C8 C13 119.3(2) ?
C9 C8 C7 120.37(17) ?
C13 C8 C7 120.3(2) ?
H9 C9 C8 120.0 ?
H9 C9 C10 119.8 ?
C8 C9 C10 120.1(2) ?
H10 C10 C11 119.7 ?
H10 C10 C9 120.3 ?
C11 C10 C9 120.0(3) ?
H11 C11 C10 119.8 ?
H11 C11 C12 119.9 ?
C10 C11 C12 120.3(3) ?
H12 C12 C11 120.1 ?
H12 C12 C13 120.0 ?
C11 C12 C13 120.0(2) ?
H13 C13 C12 120.1 ?
H13 C13 C8 119.6 ?
C12 C13 C8 120.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.420(2) ?
O1 C6 1.433(3) ?
O2 C2 1.436(3) yes
O2 C7 1.440(3) ?
O3 C7 1.408(3) ?
O3 C3 1.437(3) yes
O4 H41 .96(5) ?
O4 C4 1.424(3) ?
O5 C1 1.416(4) ?
O5 C5 1.441(3) ?
C1 H1 1.040 ?
C1 C2 1.524(3) ?
C2 H2 1.041 ?
C2 C3 1.528(3) ?
C3 H3 1.039 ?
C3 C4 1.529(4) ?
C4 H4 1.038 ?
C4 C5 1.527(3) ?
C5 H5 1.039 ?
C5 C6 1.517(3) ?
C6 H6a 1.038 ?
C6 H6b 1.040 ?
C7 H7 1.039 ?
C7 C8 1.495(3) ?
C8 C9 1.383(3) ?
C8 C13 1.395(3) ?
C9 H9 1.039 ?
C9 C10 1.389(4) ?
C10 H10 1.039 ?
C10 C11 1.379(4) ?
C11 H11 1.038 ?
C11 C12 1.379(4) ?
C12 H12 1.041 ?
C12 C13 1.380(4) ?
C13 H13 1.038 ?
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 .
O2 H41 1.86(5) 1_565
C4 H41 1.91(5) .
O3 H7 2.022 .
O5 H1 2.023 .
O4 H4 2.030 .
O5 H5 2.037 .
O1 H1 2.038 .
O1 H6b 2.049 .
O1 H6a 2.050 .
O2 H7 2.050 .
O3 H3 2.069 .
C8 H7 2.069 .
O2 H2 2.082 .
C2 H3 2.096 .
C4 H3 2.097 .
C11 H10 2.097 .
C10 H11 2.098 .
C12 H11 2.099 .
C1 H2 2.100 .
C12 H13 2.102 .
C13 H12 2.103 .
C11 H12 2.104 .
C8 H9 2.104 .
C3 H2 2.107 .
C10 H9 2.108 .
C5 H4 2.108 .
C3 H4 2.111 .
C8 H13 2.111 .
C4 H5 2.111 .
C9 H10 2.112 .
C2 H1 2.117 .
C5 H6a 2.119 .
C5 H6b 2.120 .
C6 H5 2.150 .
H41 H4 2.18(4) .
C1 C5 2.216(4) .
H2 H3 2.232 .
C3 C7 2.236(4) .
O2 O3 2.265(3) .
O1 O5 2.267(2) .
C1 C6 2.291(3) .
H7 H9 2.293 .
O5 C6 2.293(3) .
O3 C2 2.313(2) .
C2 C7 2.319(3) .
O1 C5 2.326(3) .
O2 C3 2.333(4) .
O4 H3 2.333 .
H5 H6a 2.336 .
O4 C3 2.363(4) .
O5 C2 2.374(3) .
H1 H2 2.378 .
C11 C13 2.389(4) .
C10 C12 2.391(4) .
C9 C11 2.397(3) .
C9 C13 2.397(3) .
O1 H13 2.400 .
O3 C8 2.401(3) .
C8 C10 2.402(4) .
C8 C12 2.407(3) .
H10 H11 2.410 .
O2 C8 2.415(3) .
H4 H6b 2.416 .
H11 H12 2.418 .
H12 H13 2.420 .
H11 H13 2.421 2_556
O2 C1 2.421(3) .
H9 H10 2.429 .
O4 C5 2.429(3) .
O5 C4 2.430(3) .
O3 C4 2.433(3) .
H41 H5 2.44(4) .
O1 C2 2.442(2) .
O3 H4 2.463 .
H4 H5 2.477 .
C7 C9 2.497(4) .
C7 C13 2.507(3) .
C9 H7 2.527 .
C3 C5 2.527(3) .
C1 C3 2.540(3) .
O1 H7 2.540 1_554
C4 C6 2.542(3) .
O5 H1 2.544 2_646
H3 H7 2.571 .
H1 H7 2.572 1_554
O4 H1 2.581 2_646
C2 C4 2.593(4) .
O4 H2 2.594 2_647
C4 H6b 2.596 .
O4 H5 2.599 .
C7 H3 2.610 .
C3 H7 2.615 .
H3 H4 2.619 .
H9 H13 2.634 1_556
H6b H12 2.634 2_546
O5 H2 2.636 .
H10 H12 2.639 1_556
C5 H41 2.64(4) .
C7 H9 2.687 .
C7 H13 2.690 .
H5 H6b 2.696 .
H41 H3 2.71(4) 2_647
C6 H4 2.740 .
O2 H1 2.742 .
O3 H6b 2.749 .
H9 H11 2.750 2_547
H5 H9 2.756 1_544
C10 C13 2.763(4) .
C9 C12 2.768(3) .
O5 H6a 2.769 .
H6a H9 2.771 1_544
C8 H4 2.772 1_565
C8 C11 2.773(4) .
O2 H13 2.774 .
O4 H3 2.782 2_647
H11 H12 2.786 2_556
O5 H2 2.791 2_646
H41 H1 2.80(4) 2_646
C7 H41 2.80(5) 1_565
O2 O4 2.803(3) 1_565
O1 O2 2.804(2) .
O2 H3 2.808 .
H6a H10 2.811 1_544
C2 C5 2.824(4) .
O5 C3 2.832(3) .
C9 H11 2.834 2_547
C2 H7 2.844 .
H2 H5 2.845 2_656
C1 C4 2.858(4) .
O3 H6a 2.873 1_556
C9 H4 2.883 1_565
O5 H3 2.884 1_554
O3 H13 2.907 .
H41 H2 2.94(4) 2_647
O4 O5 2.939(3) .
H6b H13 2.945 .
O2 C13 2.947(3) .
H41 H7 2.96(5) 1_545
C1 H6a 2.967 .
C2 H41 2.98(5) 1_565
O1 C3 3.001(2) .
C1 H7 3.011 1_554
H1 H3 3.017 1_554
O3 C13 3.019(3) .
C1 H6b 3.023 .
H6b H11 3.030 2_546
H1 H5 3.037 2_656
O1 O3 3.041(2) .
C13 H4 3.043 1_565
C7 H2 3.048 .
O5 H41 3.06(4) 2_656
C3 H6b 3.058 .
H2 H3 3.061 2_657
C3 C6 3.065(3) .
H12 H13 3.071 2_556
C4 H2 3.073 .
H3 H6a 3.081 1_556
C12 H10 3.103 2_547
C12 H6b 3.103 2_556
H41 H2 3.12(5) 1_545
C9 H6a 3.119 1_566
O1 H11 3.121 2_546
C5 H1 3.127 2_646
C1 H5 3.127 .
H9 H12 3.128 1_556
C13 H11 3.129 2_546
C6 H1 3.132 .
C13 H10 3.132 2_547
C10 H6a 3.134 1_566
C5 H1 3.135 .
O1 C4 3.146(3) .
C2 C6 3.153(3) .
O3 C6 3.153(3) .
O3 H2 3.157 .
O5 H6b 3.162 .
O3 C1 3.172(2) .
C3 H41 3.17(5) .
C11 H10 3.175 2_547
O2 H4 3.186 1_565
C6 H13 3.190 .
H6a H11 3.192 2_546
O1 H5 3.197 .
O1 H9 3.204 1_554
C8 H41 3.22(4) 1_565
H41 H3 3.22(5) .
H4 H6a 3.225 1_556
C8 H10 3.241 2_547
C1 H3 3.245 1_554
O2 H5 3.246 1_565
C10 H4 3.252 1_565
O3 C5 3.257(3) .
C11 H13 3.268 2_556
C6 H11 3.274 2_546
C13 H9 3.274 1_554
C10 H12 3.275 1_556
C10 H10 3.284 2_547
O5 C2 3.287(3) 2_646
H2 H7 3.294 .
C10 H11 3.294 2_547
C12 H11 3.299 2_546
O4 C2 3.302(4) .
C11 H6b 3.303 2_556
C11 H12 3.303 2_556
O1 H3 3.307 1_554
O5 H4 3.312 .
C9 H10 3.315 2_547
O1 C7 3.315(2) 1_554
O4 C2 3.317(2) 2_647
O1 H2 3.317 .
O5 C1 3.317(3) 2_646
H4 H9 3.320 1_545
C13 H11 3.328 .
C12 H10 3.329 .
C11 H13 3.330 .
C10 H12 3.333 .
H6b H10 3.334 1_544
C11 H9 3.335 .
C5 H2 3.336 2_646
C5 H3 3.336 .
C9 H11 3.336 .
C9 H13 3.336 .
C8 H11 3.340 2_547
C4 H1 3.340 2_646
C13 H7 3.340 .
C13 H9 3.341 .
C13 H12 3.341 2_546
C8 H10 3.343 .
O4 H2 3.345 .
C8 H12 3.349 .
C3 H6a 3.349 1_556
O1 O3 3.349(2) 1_554
C1 H3 3.352 .
O1 C13 3.353(3) .
C5 H2 3.374 .
O5 H41 3.38(5) .
C1 H13 3.390 .
C4 H6a 3.390 .
C2 H4 3.392 .
C12 H4 3.394 1_565
C1 C7 3.398(3) .
O1 C7 3.402(2) .
C6 H9 3.403 1_544
C7 H4 3.406 1_565
C1 H41 3.41(4) 2_656
C3 H5 3.412 .
H6a H7 3.415 1_554
O2 C4 3.415(4) 1_565
O4 C1 3.418(3) 2_646
C3 H1 3.431 .
C12 H6b 3.444 1_565
O4 O5 3.446(3) 2_646
O3 C9 3.455(4) .
C9 H13 3.462 1_556
C12 H10 3.476 1_554
O2 O5 3.479(2) 2_656
C5 H9 3.480 1_544
C11 H6a 3.485 2_556
O4 H7 3.487 2_647
H5 H13 3.490 1_545
C11 H4 3.491 1_565
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
O4 H41 O2 1_555 1_555 1_545 .96(5) 1.86(5) 2.803(3) 167(4) yes
C2 H2 O4 1_555 1_555 2_657 1.04 2.59 3.317(2) 126 yes
C7 H7 O1 1_555 1_555 1_556 1.04 2.54 3.316(2) 131 yes
C13 H13 O1 1_555 1_555 1_555 1.04 2.40 3.353(3) 152 yes
C1 H1 O5 1_555 1_555 2_656 1.04 2.54 3.317(3) 131 yes
C4 H4 Cg 1_555 1_555 1_545 1.04 2.83 3.843(3) 165 yes
C10 H10 Cg 1_555 1_555 2_557 1.04 2.90 3.752(4) 140 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
C6 O1 C1 O5 23.2(2) ?
C6 O1 C1 C2 -94.1(2) ?
C6 O1 C1 H1 142.6 ?
C1 O1 C6 C5 4.1(2) ?
C1 O1 C6 H6a -114.9 ?
C1 O1 C6 H6b 123.1 ?
C7 O2 C2 C1 119.18(17) ?
C7 O2 C2 C3 -1.4(2) yes
C7 O2 C2 H2 -119.2 ?
C2 O2 C7 O3 -23.7(2) yes
C2 O2 C7 C8 -144.45(17) ?
C2 O2 C7 H7 95.7 ?
C7 O3 C3 C2 -40.1(2) yes
C7 O3 C3 C4 -164.14(16) ?
C7 O3 C3 H3 75.4 ?
C3 O3 C7 O2 40.3(2) yes
C3 O3 C7 C8 160.49(15) ?
C3 O3 C7 H7 -79.1 ?
H41 O4 C4 C3 167(3) ?
H41 O4 C4 C5 -72(3) ?
H41 O4 C4 H4 49(3) ?
C5 O5 C1 O1 -41.93(18) ?
C5 O5 C1 C2 78.22(18) ?
C5 O5 C1 H1 -162.0 ?
C1 O5 C5 C4 -77.4(2) ?
C1 O5 C5 C6 42.8(2) ?
C1 O5 C5 H5 162.7 ?
O1 C1 C2 O2 -52.6(2) ?
O1 C1 C2 C3 62.5(3) ?
O1 C1 C2 H2 -177.1 ?
O5 C1 C2 O2 -168.89(16) ?
O5 C1 C2 C3 -53.8(2) ?
O5 C1 C2 H2 66.6 ?
H1 C1 C2 O2 71.3 ?
H1 C1 C2 C3 -173.7 ?
H1 C1 C2 H2 -53.3 ?
O2 C2 C3 O3 25.2(2) yes
O2 C2 C3 C4 145.31(16) ?
O2 C2 C3 H3 -93.5 ?
C1 C2 C3 O3 -93.4(2) ?
C1 C2 C3 C4 26.7(2) ?
C1 C2 C3 H3 147.9 ?
H2 C2 C3 O3 146.3 ?
H2 C2 C3 C4 -93.6 ?
H2 C2 C3 H3 27.6 ?
O3 C3 C4 O4 -147.96(17) ?
O3 C3 C4 C5 91.2(2) ?
O3 C3 C4 H4 -29.3 ?
C2 C3 C4 O4 96.2(2) ?
C2 C3 C4 C5 -24.6(2) ?
C2 C3 C4 H4 -145.2 ?
H3 C3 C4 O4 -24.9 ?
H3 C3 C4 C5 -145.8 ?
H3 C3 C4 H4 93.7 ?
O4 C4 C5 O5 -68.4(3) ?
O4 C4 C5 C6 178.8(2) ?
O4 C4 C5 H5 51.6 ?
C3 C4 C5 O5 49.8(2) ?
C3 C4 C5 C6 -63.1(3) ?
C3 C4 C5 H5 169.8 ?
H4 C4 C5 O5 170.3 ?
H4 C4 C5 C6 57.5 ?
H4 C4 C5 H5 -69.7 ?
O5 C5 C6 O1 -29.0(2) ?
O5 C5 C6 H6a 90.2 ?
O5 C5 C6 H6b -148.1 ?
C4 C5 C6 O1 88.7(2) ?
C4 C5 C6 H6a -152.0 ?
C4 C5 C6 H6b -30.4 ?
H5 C5 C6 O1 -146.2 ?
H5 C5 C6 H6a -26.9 ?
H5 C5 C6 H6b 94.70 ?
O2 C7 C8 C9 -125.4(2) ?
O2 C7 C8 C13 53.9(3) ?
O3 C7 C8 C9 117.6(2) ?
O3 C7 C8 C13 -63.1(3) ?
H7 C7 C8 C9 -4.2 ?
H7 C7 C8 C13 175.1 ?
C7 C8 C9 C10 179.7(3) ?
C7 C8 C9 H9 .1 ?
C13 C8 C9 C10 .4(4) ?
C13 C8 C9 H9 -179.2 ?
C7 C8 C13 C12 -179.7(3) ?
C7 C8 C13 H13 .4 ?
C9 C8 C13 C12 -.4(4) ?
C9 C8 C13 H13 179.7 ?
C8 C9 C10 C11 .0(4) ?
C8 C9 C10 H10 179.9 ?
H9 C9 C10 C11 179.6(3) ?
H9 C9 C10 H10 -.4 ?
C9 C10 C11 C12 -.4(5) ?
C9 C10 C11 H11 179.9 ?
H10 C10 C11 C12 179.6 ?
H10 C10 C11 H11 .0 ?
C10 C11 C12 C13 .4(5) ?
C10 C11 C12 H12 -179.7 ?
H11 C11 C12 C13 -179.9 ?
H11 C11 C12 H12 -.1 ?
C11 C12 C13 C8 .0(5) ?
C11 C12 C13 H13 179.9 ?
H12 C12 C13 C8 -179.9 ?
H12 C12 C13 H13 .1 ?