<cif><comment>##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################</comment><datablock id="global"><item name="_audit_creation_method">SHELXTL-V5.1</item><item name="_journal_date_recd_electronic">2002-03-21</item><item name="_journal_date_accepted">2002-03-27</item><item name="_journal_name_full">Acta Crystallographica, Section E</item><item name="_journal_year" value="2002.0" dataType="number" su="0.0">2002</item><item name="_journal_volume" value="58.0" dataType="number" su="0.0">58</item><item name="_journal_issue" value="5.0" dataType="number" su="0.0">5</item><item name="_journal_page_first">o495</item><item name="_journal_page_last">o497</item><item name="_journal_paper_category">EO</item><item name="_publ_contact_author_name">Dr Lough, Alan J.</item><item name="_publ_contact_author_address">
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
</item><item name="_publ_contact_author_email">alough@chem.utoronto.ca</item><item name="_publ_contact_author_fax">416 978 8775</item><item name="_publ_contact_author_phone">416 978 6275</item><item name="_publ_section_title">
2,3-Dihydro-2-hydroxybenzo[b]furan-3-one
</item><loop names="_publ_author_name _publ_author_address"><row><cell>Kresge, A. J.</cell><cell>
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
</cell></row><row><cell>Lough, Alan J.</cell><cell>
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
</cell></row><row><cell>Meng, Q.</cell><cell>
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
</cell></row></loop></datablock><datablock id="7"><item name="_chemical_name_systematic">
2,3-Dihydro-2-hydroxybenzo[b]furan-3-one
</item><item name="_chemical_name_common">?</item><item name="_chemical_formula_moiety">C8 H6 O3</item><item name="_chemical_formula_sum">C8 H6 O3</item><item name="_chemical_formula_iupac">C8 H6 O3</item><item name="_chemical_formula_weight" value="150.13" dataType="number" su="0.0">150.13</item><item name="_chemical_melting_point">?</item><item name="_symmetry_cell_setting">Orthorhombic</item><item name="_symmetry_space_group_name_H-M">P b c a</item><item name="_symmetry_space_group_name_Hall">-P 2ac 2ab</item><loop names="_symmetry_equiv_pos_as_xyz"><row><cell>x, y, z</cell></row><row><cell>-x+1/2, -y, z+1/2</cell></row><row><cell>-x, y+1/2, -z+1/2</cell></row><row><cell>x+1/2, -y+1/2, -z</cell></row><row><cell>-x, -y, -z</cell></row><row><cell>x-1/2, y, -z-1/2</cell></row><row><cell>x, -y-1/2, z-1/2</cell></row><row><cell>-x-1/2, y-1/2, z</cell></row></loop><item name="_cell_length_a" value="11.0278" dataType="number" su="2.0E-4">11.0278(2)</item><item name="_cell_length_b" value="7.7486" dataType="number" su="5.0E-4">7.7486(5)</item><item name="_cell_length_c" value="15.7861" dataType="number" su="7.0E-4">15.7861(7)</item><item name="_cell_angle_alpha" value="90.0" dataType="number" su="0.0">90.00</item><item name="_cell_angle_beta" value="90.0" dataType="number" su="0.0">90.00</item><item name="_cell_angle_gamma" value="90.0" dataType="number" su="0.0">90.00</item><item name="_cell_volume" value="1348.92" dataType="number" su="0.11">1348.92(11)</item><item name="_cell_formula_units_Z" value="8.0" dataType="number" su="0.0">8</item><item name="_cell_measurement_reflns_used" value="7696.0" dataType="number" su="0.0">7696</item><item name="_cell_measurement_theta_min" value="2.6" dataType="number" su="0.0">2.6</item><item name="_cell_measurement_theta_max" value="27.5" dataType="number" su="0.0">27.5</item><item name="_cell_measurement_temperature" value="150.0" dataType="number" su="1.0">150.0(10)</item><item name="_exptl_crystal_description">needle</item><item name="_exptl_crystal_colour">colourless</item><item name="_exptl_crystal_size_max" value="0.4" dataType="number" su="0.0">0.40</item><item name="_exptl_crystal_size_mid" value="0.2" dataType="number" su="0.0">0.20</item><item name="_exptl_crystal_size_min" value="0.15" dataType="number" su="0.0">0.15</item><item name="_exptl_crystal_density_diffrn" value="1.478" dataType="number" su="0.0">1.478</item><item name="_exptl_crystal_density_meas">?</item><item name="_exptl_crystal_density_method">not measured</item><item name="_exptl_crystal_F_000" value="624.0" dataType="number" su="0.0">624</item><item name="_exptl_absorpt_coefficient_mu" value="0.115" dataType="number" su="0.0">0.115</item><item name="_exptl_absorpt_correction_type">none</item><item name="_exptl_absorpt_process_details">?</item><item name="_exptl_absorpt_correction_T_min">?</item><item name="_exptl_absorpt_correction_T_max">?</item><item name="_exptl_special_details">
 ?
</item><item name="_diffrn_ambient_temperature" value="150.0" dataType="number" su="1.0">150.0(10)</item><item name="_diffrn_radiation_type">MoK\a</item><item name="_diffrn_radiation_wavelength" value="0.71073" dataType="number" su="0.0">0.71073</item><item name="_diffrn_radiation_source">fine-focus sealed tube</item><item name="_diffrn_radiation_monochromator">graphite</item><item name="_diffrn_measurement_device_type">Nonius KappaCCD</item><item name="_diffrn_measurement_method">\f scans and \w scans with \k offsets</item><item name="_diffrn_detector_area_resol_mean" value="9.0" dataType="number" su="0.0">9</item><item name="_diffrn_reflns_number" value="7696.0" dataType="number" su="0.0">7696</item><item name="_diffrn_reflns_av_R_equivalents" value="0.028" dataType="number" su="0.0">0.028</item><item name="_diffrn_reflns_av_sigmaI/netI" value="0.032" dataType="number" su="0.0">0.032</item><item name="_diffrn_reflns_theta_min" value="2.6" dataType="number" su="0.0">2.6</item><item name="_diffrn_reflns_theta_max" value="27.5" dataType="number" su="0.0">27.5</item><item name="_diffrn_reflns_theta_full" value="27.46" dataType="number" su="0.0">27.46</item><item name="_diffrn_measured_fraction_theta_max" value="0.992" dataType="number" su="0.0">0.992</item><item name="_diffrn_measured_fraction_theta_full" value="0.992" dataType="number" su="0.0">0.992</item><item name="_diffrn_reflns_limit_h_min" value="-14.0" dataType="number" su="0.0">-14</item><item name="_diffrn_reflns_limit_h_max" value="14.0" dataType="number" su="0.0">14</item><item name="_diffrn_reflns_limit_k_min" value="-10.0" dataType="number" su="0.0">-10</item><item name="_diffrn_reflns_limit_k_max" value="10.0" dataType="number" su="0.0">10</item><item name="_diffrn_reflns_limit_l_min" value="-20.0" dataType="number" su="0.0">-20</item><item name="_diffrn_reflns_limit_l_max" value="20.0" dataType="number" su="0.0">20</item><item name="_diffrn_standards_number" value="0.0" dataType="number" su="0.0">0</item><item name="_diffrn_standards_interval_count">?</item><item name="_diffrn_standards_interval_time">?</item><item name="_diffrn_standards_decay_%" value="0.0" dataType="number" su="0.0">0</item><item name="_refine_special_details">
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ &gt; 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
</item><item name="_reflns_number_total" value="1535.0" dataType="number" su="0.0">1535</item><item name="_reflns_number_gt" value="1327.0" dataType="number" su="0.0">1327</item><item name="_reflns_threshold_expression">I&gt;2\s(I)</item><item name="_refine_ls_structure_factor_coef">Fsqd</item><item name="_refine_ls_matrix_type">full</item><item name="_refine_ls_R_factor_all" value="0.045" dataType="number" su="0.0">0.045</item><item name="_refine_ls_R_factor_gt" value="0.038" dataType="number" su="0.0">0.038</item><item name="_refine_ls_wR_factor_gt" value="0.1" dataType="number" su="0.0">0.100</item><item name="_refine_ls_wR_factor_ref" value="0.106" dataType="number" su="0.0">0.106</item><item name="_refine_ls_goodness_of_fit_ref" value="1.053" dataType="number" su="0.0">1.053</item><item name="_refine_ls_restrained_S_all" value="1.053" dataType="number" su="0.0">1.053</item><item name="_refine_ls_number_reflns" value="1535.0" dataType="number" su="0.0">1535</item><item name="_refine_ls_number_parameters" value="104.0" dataType="number" su="0.0">104</item><item name="_refine_ls_number_restraints" value="0.0" dataType="number" su="0.0">0</item><item name="_refine_ls_hydrogen_treatment">mixed</item><item name="_refine_ls_weighting_scheme">calc</item><item name="_refine_ls_weighting_details">calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.4437P] where P = (Fo^2^+2Fc^2^)/3</item><item name="_atom_sites_solution_hydrogens">geom</item><item name="_atom_sites_solution_primary">direct</item><item name="_atom_sites_solution_secondary">difmap</item><item name="_refine_ls_shift/su_max">&lt;0.001</item><item name="_refine_ls_shift/su_mean" value="0.0" dataType="number" su="0.0">0.000</item><item name="_refine_diff_density_max" value="0.341" dataType="number" su="0.0">0.341</item><item name="_refine_diff_density_min" value="-0.221" dataType="number" su="0.0">-0.221</item><item name="_refine_ls_extinction_method">none</item><item name="_refine_ls_extinction_coef">?</item><loop names="_atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source"><row><cell>C</cell><cell>C</cell><cell value="0.0033" dataType="number" su="0.0">0.0033</cell><cell value="0.0016" dataType="number" su="0.0">0.0016</cell><cell>International Tables Vol C Tables 4.2.6.8 and 6.1.1.4</cell></row><row><cell>H</cell><cell>H</cell><cell value="0.0" dataType="number" su="0.0">0.0000</cell><cell value="0.0" dataType="number" su="0.0">0.0000</cell><cell>International Tables Vol C Tables 4.2.6.8 and 6.1.1.4</cell></row><row><cell>O</cell><cell>O</cell><cell value="0.0106" dataType="number" su="0.0">0.0106</cell><cell value="0.0060" dataType="number" su="0.0">0.0060</cell><cell>International Tables Vol C Tables 4.2.6.8 and 6.1.1.4</cell></row></loop><item name="_computing_data_collection">COLLECT (Nonius, 1997-2001)</item><item name="_computing_cell_refinement">DENZO-SMN (Otwinowski &amp; Minor, 1997)</item><item name="_computing_data_reduction">DENZO-SMN</item><item name="_computing_structure_solution">SHELXTL (Sheldrick, 1999)</item><item name="_computing_structure_refinement">SHELXTL</item><item name="_computing_molecular_graphics">SHELXTL</item><item name="_computing_publication_material">SHELXTL</item><loop names="_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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol"><row><cell>O1</cell><cell value="0.66766" dataType="number" su="9.0E-5">0.66766(9)</cell><cell value="0.02384" dataType="number" su="1.2E-4">0.02384(12)</cell><cell value="0.19807" dataType="number" su="6.0E-5">0.19807(6)</cell><cell value="0.0315" dataType="number" su="3.0E-4">0.0315(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>O</cell></row><row><cell>H1O</cell><cell value="0.598" dataType="number" su="0.0020">0.598(2)</cell><cell value="-0.04" dataType="number" su="0.0030">-0.040(3)</cell><cell value="0.2175" dataType="number" su="0.0014">0.2175(14)</cell><cell value="0.074" dataType="number" su="0.0070">0.074(7)</cell><cell>Uiso</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>O2</cell><cell value="0.52169" dataType="number" su="9.0E-5">0.52169(9)</cell><cell value="0.33077" dataType="number" su="1.3E-4">0.33077(13)</cell><cell value="0.24733" dataType="number" su="6.0E-5">0.24733(6)</cell><cell value="0.0338" dataType="number" su="3.0E-4">0.0338(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>O</cell></row><row><cell>O3</cell><cell value="0.74606" dataType="number" su="8.0E-5">0.74606(8)</cell><cell value="0.0552" dataType="number" su="1.2E-4">0.05520(12)</cell><cell value="0.33464" dataType="number" su="6.0E-5">0.33464(6)</cell><cell value="0.0292" dataType="number" su="3.0E-4">0.0292(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>O</cell></row><row><cell>C1</cell><cell value="0.69647" dataType="number" su="1.1E-4">0.69647(11)</cell><cell value="0.1408" dataType="number" su="1.7E-4">0.14080(17)</cell><cell value="0.25995" dataType="number" su="8.0E-5">0.25995(8)</cell><cell value="0.0261" dataType="number" su="3.0E-4">0.0261(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>H1A</cell><cell value="0.7587" dataType="number" su="0.0">0.7587</cell><cell value="0.2223" dataType="number" su="0.0">0.2223</cell><cell value="0.2372" dataType="number" su="0.0">0.2372</cell><cell value="0.031" dataType="number" su="0.0">0.031</cell><cell>Uiso</cell><cell>calc</cell><cell>R</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>C2</cell><cell value="0.5881" dataType="number" su="1.1E-4">0.58810(11)</cell><cell value="0.24633" dataType="number" su="1.6E-4">0.24633(16)</cell><cell value="0.2935" dataType="number" su="8.0E-5">0.29350(8)</cell><cell value="0.0244" dataType="number" su="3.0E-4">0.0244(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>C3</cell><cell value="0.58586" dataType="number" su="1.1E-4">0.58586(11)</cell><cell value="0.2209" dataType="number" su="1.5E-4">0.22090(15)</cell><cell value="0.38411" dataType="number" su="8.0E-5">0.38411(8)</cell><cell value="0.0227" dataType="number" su="3.0E-4">0.0227(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>C4</cell><cell value="0.51013" dataType="number" su="1.1E-4">0.51013(11)</cell><cell value="0.28465" dataType="number" su="1.7E-4">0.28465(17)</cell><cell value="0.44799" dataType="number" su="8.0E-5">0.44799(8)</cell><cell value="0.0263" dataType="number" su="3.0E-4">0.0263(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>H4A</cell><cell value="0.4445" dataType="number" su="0.0">0.4445</cell><cell value="0.3596" dataType="number" su="0.0">0.3596</cell><cell value="0.435" dataType="number" su="0.0">0.4350</cell><cell value="0.032" dataType="number" su="0.0">0.032</cell><cell>Uiso</cell><cell>calc</cell><cell>R</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>C5</cell><cell value="0.53342" dataType="number" su="1.2E-4">0.53342(12)</cell><cell value="0.23565" dataType="number" su="1.8E-4">0.23565(18)</cell><cell value="0.53047" dataType="number" su="8.0E-5">0.53047(8)</cell><cell value="0.0286" dataType="number" su="3.0E-4">0.0286(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>H5A</cell><cell value="0.4839" dataType="number" su="0.0">0.4839</cell><cell value="0.2779" dataType="number" su="0.0">0.2779</cell><cell value="0.5751" dataType="number" su="0.0">0.5751</cell><cell value="0.034" dataType="number" su="0.0">0.034</cell><cell>Uiso</cell><cell>calc</cell><cell>R</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>C6</cell><cell value="0.62978" dataType="number" su="1.2E-4">0.62978(12)</cell><cell value="0.12377" dataType="number" su="1.7E-4">0.12377(17)</cell><cell value="0.54846" dataType="number" su="8.0E-5">0.54846(8)</cell><cell value="0.0293" dataType="number" su="3.0E-4">0.0293(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>H6A</cell><cell value="0.6442" dataType="number" su="0.0">0.6442</cell><cell value="0.0918" dataType="number" su="0.0">0.0918</cell><cell value="0.6057" dataType="number" su="0.0">0.6057</cell><cell value="0.035" dataType="number" su="0.0">0.035</cell><cell>Uiso</cell><cell>calc</cell><cell>R</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>C7</cell><cell value="0.70476" dataType="number" su="1.2E-4">0.70476(12)</cell><cell value="0.058" dataType="number" su="1.6E-4">0.05800(16)</cell><cell value="0.48608" dataType="number" su="8.0E-5">0.48608(8)</cell><cell value="0.0279" dataType="number" su="3.0E-4">0.0279(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row><row><cell>H7A</cell><cell value="0.7696" dataType="number" su="0.0">0.7696</cell><cell value="-0.0182" dataType="number" su="0.0">-0.0182</cell><cell value="0.4991" dataType="number" su="0.0">0.4991</cell><cell value="0.033" dataType="number" su="0.0">0.033</cell><cell>Uiso</cell><cell>calc</cell><cell>R</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>H</cell></row><row><cell>C8</cell><cell value="0.68045" dataType="number" su="1.1E-4">0.68045(11)</cell><cell value="0.10892" dataType="number" su="1.6E-4">0.10892(16)</cell><cell value="0.40337" dataType="number" su="7.0E-5">0.40337(7)</cell><cell value="0.0237" dataType="number" su="3.0E-4">0.0237(3)</cell><cell>Uani</cell><cell>d</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1</cell><cell>.</cell><cell>.</cell><cell>C</cell></row></loop><loop names="_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"><row><cell>O1</cell><cell value="0.0375" dataType="number" su="5.0E-4">0.0375(5)</cell><cell value="0.0308" dataType="number" su="5.0E-4">0.0308(5)</cell><cell value="0.0263" dataType="number" su="5.0E-4">0.0263(5)</cell><cell value="3.0E-4" dataType="number" su="4.0E-4">0.0003(4)</cell><cell value="0.0027" dataType="number" su="4.0E-4">0.0027(4)</cell><cell value="-0.0050" dataType="number" su="4.0E-4">-0.0050(4)</cell></row><row><cell>O2</cell><cell value="0.04" dataType="number" su="6.0E-4">0.0400(6)</cell><cell value="0.0371" dataType="number" su="6.0E-4">0.0371(6)</cell><cell value="0.0243" dataType="number" su="5.0E-4">0.0243(5)</cell><cell value="0.0123" dataType="number" su="4.0E-4">0.0123(4)</cell><cell value="-0.0023" dataType="number" su="4.0E-4">-0.0023(4)</cell><cell value="0.0030" dataType="number" su="4.0E-4">0.0030(4)</cell></row><row><cell>O3</cell><cell value="0.0283" dataType="number" su="5.0E-4">0.0283(5)</cell><cell value="0.0321" dataType="number" su="5.0E-4">0.0321(5)</cell><cell value="0.0273" dataType="number" su="5.0E-4">0.0273(5)</cell><cell value="0.0072" dataType="number" su="4.0E-4">0.0072(4)</cell><cell value="2.0E-4" dataType="number" su="4.0E-4">0.0002(4)</cell><cell value="-0.0014" dataType="number" su="4.0E-4">-0.0014(4)</cell></row><row><cell>C1</cell><cell value="0.0283" dataType="number" su="6.0E-4">0.0283(6)</cell><cell value="0.0261" dataType="number" su="6.0E-4">0.0261(6)</cell><cell value="0.0239" dataType="number" su="6.0E-4">0.0239(6)</cell><cell value="4.0E-4" dataType="number" su="5.0E-4">0.0004(5)</cell><cell value="0.0018" dataType="number" su="5.0E-4">0.0018(5)</cell><cell value="5.0E-4" dataType="number" su="5.0E-4">0.0005(5)</cell></row><row><cell>C2</cell><cell value="0.0278" dataType="number" su="6.0E-4">0.0278(6)</cell><cell value="0.0212" dataType="number" su="6.0E-4">0.0212(6)</cell><cell value="0.0241" dataType="number" su="6.0E-4">0.0241(6)</cell><cell value="-5.0E-4" dataType="number" su="5.0E-4">-0.0005(5)</cell><cell value="-6.0E-4" dataType="number" su="5.0E-4">-0.0006(5)</cell><cell value="-0.0011" dataType="number" su="5.0E-4">-0.0011(5)</cell></row><row><cell>C3</cell><cell value="0.0244" dataType="number" su="6.0E-4">0.0244(6)</cell><cell value="0.0207" dataType="number" su="6.0E-4">0.0207(6)</cell><cell value="0.023" dataType="number" su="6.0E-4">0.0230(6)</cell><cell value="-0.0017" dataType="number" su="4.0E-4">-0.0017(4)</cell><cell value="-8.0E-4" dataType="number" su="5.0E-4">-0.0008(5)</cell><cell value="3.0E-4" dataType="number" su="5.0E-4">0.0003(5)</cell></row><row><cell>C4</cell><cell value="0.026" dataType="number" su="6.0E-4">0.0260(6)</cell><cell value="0.026" dataType="number" su="6.0E-4">0.0260(6)</cell><cell value="0.027" dataType="number" su="6.0E-4">0.0270(6)</cell><cell value="6.0E-4" dataType="number" su="5.0E-4">0.0006(5)</cell><cell value="5.0E-4" dataType="number" su="5.0E-4">0.0005(5)</cell><cell value="-0.0020" dataType="number" su="5.0E-4">-0.0020(5)</cell></row><row><cell>C5</cell><cell value="0.0321" dataType="number" su="6.0E-4">0.0321(6)</cell><cell value="0.0299" dataType="number" su="7.0E-4">0.0299(7)</cell><cell value="0.0236" dataType="number" su="6.0E-4">0.0236(6)</cell><cell value="-0.0048" dataType="number" su="5.0E-4">-0.0048(5)</cell><cell value="0.0034" dataType="number" su="5.0E-4">0.0034(5)</cell><cell value="-0.0031" dataType="number" su="5.0E-4">-0.0031(5)</cell></row><row><cell>C6</cell><cell value="0.0368" dataType="number" su="7.0E-4">0.0368(7)</cell><cell value="0.0284" dataType="number" su="7.0E-4">0.0284(7)</cell><cell value="0.0227" dataType="number" su="6.0E-4">0.0227(6)</cell><cell value="-0.0077" dataType="number" su="5.0E-4">-0.0077(5)</cell><cell value="-0.0056" dataType="number" su="5.0E-4">-0.0056(5)</cell><cell value="0.0023" dataType="number" su="5.0E-4">0.0023(5)</cell></row><row><cell>C7</cell><cell value="0.0291" dataType="number" su="6.0E-4">0.0291(6)</cell><cell value="0.0249" dataType="number" su="6.0E-4">0.0249(6)</cell><cell value="0.0295" dataType="number" su="6.0E-4">0.0295(6)</cell><cell value="-9.0E-4" dataType="number" su="5.0E-4">-0.0009(5)</cell><cell value="-0.0076" dataType="number" su="5.0E-4">-0.0076(5)</cell><cell value="0.0021" dataType="number" su="5.0E-4">0.0021(5)</cell></row><row><cell>C8</cell><cell value="0.0243" dataType="number" su="6.0E-4">0.0243(6)</cell><cell value="0.0226" dataType="number" su="6.0E-4">0.0226(6)</cell><cell value="0.0243" dataType="number" su="6.0E-4">0.0243(6)</cell><cell value="-0.0025" dataType="number" su="5.0E-4">-0.0025(5)</cell><cell value="-6.0E-4" dataType="number" su="5.0E-4">-0.0006(5)</cell><cell value="-0.0023" dataType="number" su="5.0E-4">-0.0023(5)</cell></row></loop><item name="_geom_special_details">
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
</item><loop names="_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag"><row><cell>O1</cell><cell>C1</cell><cell>.</cell><cell value="1.3699" dataType="number" su="0.0015">1.3699(15)</cell><cell>y</cell></row><row><cell>O1</cell><cell>H1O</cell><cell>.</cell><cell value="0.97" dataType="number" su="0.02">0.97(2)</cell><cell>?</cell></row><row><cell>O2</cell><cell>C2</cell><cell>.</cell><cell value="1.223" dataType="number" su="0.0015">1.2230(15)</cell><cell>y</cell></row><row><cell>O3</cell><cell>C8</cell><cell>.</cell><cell value="1.3689" dataType="number" su="0.0014">1.3689(14)</cell><cell>y</cell></row><row><cell>O3</cell><cell>C1</cell><cell>.</cell><cell value="1.4592" dataType="number" su="0.0015">1.4592(15)</cell><cell>y</cell></row><row><cell>C1</cell><cell>C2</cell><cell>.</cell><cell value="1.5419" dataType="number" su="0.0017">1.5419(17)</cell><cell>y</cell></row><row><cell>C1</cell><cell>H1A</cell><cell>.</cell><cell value="1.0" dataType="number" su="0.0">1.0000</cell><cell>?</cell></row><row><cell>C2</cell><cell>C3</cell><cell>.</cell><cell value="1.4441" dataType="number" su="0.0017">1.4441(17)</cell><cell>y</cell></row><row><cell>C3</cell><cell>C8</cell><cell>.</cell><cell value="1.3905" dataType="number" su="0.0017">1.3905(17)</cell><cell>y</cell></row><row><cell>C3</cell><cell>C4</cell><cell>.</cell><cell value="1.3994" dataType="number" su="0.0018">1.3994(18)</cell><cell>?</cell></row><row><cell>C4</cell><cell>C5</cell><cell>.</cell><cell value="1.3803" dataType="number" su="0.0018">1.3803(18)</cell><cell>?</cell></row><row><cell>C4</cell><cell>H4A</cell><cell>.</cell><cell value="0.95" dataType="number" su="0.0">0.9500</cell><cell>?</cell></row><row><cell>C5</cell><cell>C6</cell><cell>.</cell><cell value="1.4005" dataType="number" su="0.0019">1.4005(19)</cell><cell>?</cell></row><row><cell>C5</cell><cell>H5A</cell><cell>.</cell><cell value="0.95" dataType="number" su="0.0">0.9500</cell><cell>?</cell></row><row><cell>C6</cell><cell>C7</cell><cell>.</cell><cell value="1.3831" dataType="number" su="0.0019">1.3831(19)</cell><cell>?</cell></row><row><cell>C6</cell><cell>H6A</cell><cell>.</cell><cell value="0.95" dataType="number" su="0.0">0.9500</cell><cell>?</cell></row><row><cell>C7</cell><cell>C8</cell><cell>.</cell><cell value="1.3902" dataType="number" su="0.0017">1.3902(17)</cell><cell>?</cell></row><row><cell>C7</cell><cell>H7A</cell><cell>.</cell><cell value="0.95" dataType="number" su="0.0">0.9500</cell><cell>?</cell></row></loop><loop names="_geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag"><row><cell>C1</cell><cell>O1</cell><cell>H1O</cell><cell>.</cell><cell>.</cell><cell value="107.4" dataType="number" su="1.3">107.4(13)</cell><cell>?</cell></row><row><cell>C8</cell><cell>O3</cell><cell>C1</cell><cell>.</cell><cell>.</cell><cell value="107.7" dataType="number" su="0.09">107.70(9)</cell><cell>y</cell></row><row><cell>O1</cell><cell>C1</cell><cell>O3</cell><cell>.</cell><cell>.</cell><cell value="111.25" dataType="number" su="0.1">111.25(10)</cell><cell>y</cell></row><row><cell>O1</cell><cell>C1</cell><cell>C2</cell><cell>.</cell><cell>.</cell><cell value="114.59" dataType="number" su="0.1">114.59(10)</cell><cell>y</cell></row><row><cell>O3</cell><cell>C1</cell><cell>C2</cell><cell>.</cell><cell>.</cell><cell value="104.71" dataType="number" su="0.09">104.71(9)</cell><cell>y</cell></row><row><cell>O1</cell><cell>C1</cell><cell>H1A</cell><cell>.</cell><cell>.</cell><cell value="108.7" dataType="number" su="0.0">108.7</cell><cell>?</cell></row><row><cell>O3</cell><cell>C1</cell><cell>H1A</cell><cell>.</cell><cell>.</cell><cell value="108.7" dataType="number" su="0.0">108.7</cell><cell>?</cell></row><row><cell>C2</cell><cell>C1</cell><cell>H1A</cell><cell>.</cell><cell>.</cell><cell value="108.7" dataType="number" su="0.0">108.7</cell><cell>?</cell></row><row><cell>O2</cell><cell>C2</cell><cell>C3</cell><cell>.</cell><cell>.</cell><cell value="130.77" dataType="number" su="0.12">130.77(12)</cell><cell>y</cell></row><row><cell>O2</cell><cell>C2</cell><cell>C1</cell><cell>.</cell><cell>.</cell><cell value="122.9" dataType="number" su="0.11">122.90(11)</cell><cell>y</cell></row><row><cell>C3</cell><cell>C2</cell><cell>C1</cell><cell>.</cell><cell>.</cell><cell value="106.33" dataType="number" su="0.1">106.33(10)</cell><cell>?</cell></row><row><cell>C8</cell><cell>C3</cell><cell>C4</cell><cell>.</cell><cell>.</cell><cell value="120.69" dataType="number" su="0.12">120.69(12)</cell><cell>?</cell></row><row><cell>C8</cell><cell>C3</cell><cell>C2</cell><cell>.</cell><cell>.</cell><cell value="106.79" dataType="number" su="0.11">106.79(11)</cell><cell>?</cell></row><row><cell>C4</cell><cell>C3</cell><cell>C2</cell><cell>.</cell><cell>.</cell><cell value="132.52" dataType="number" su="0.11">132.52(11)</cell><cell>?</cell></row><row><cell>C5</cell><cell>C4</cell><cell>C3</cell><cell>.</cell><cell>.</cell><cell value="118.13" dataType="number" su="0.12">118.13(12)</cell><cell>?</cell></row><row><cell>C5</cell><cell>C4</cell><cell>H4A</cell><cell>.</cell><cell>.</cell><cell value="120.9" dataType="number" su="0.0">120.9</cell><cell>?</cell></row><row><cell>C3</cell><cell>C4</cell><cell>H4A</cell><cell>.</cell><cell>.</cell><cell value="120.9" dataType="number" su="0.0">120.9</cell><cell>?</cell></row><row><cell>C4</cell><cell>C5</cell><cell>C6</cell><cell>.</cell><cell>.</cell><cell value="120.18" dataType="number" su="0.12">120.18(12)</cell><cell>?</cell></row><row><cell>C4</cell><cell>C5</cell><cell>H5A</cell><cell>.</cell><cell>.</cell><cell value="119.9" dataType="number" su="0.0">119.9</cell><cell>?</cell></row><row><cell>C6</cell><cell>C5</cell><cell>H5A</cell><cell>.</cell><cell>.</cell><cell value="119.9" dataType="number" su="0.0">119.9</cell><cell>?</cell></row><row><cell>C7</cell><cell>C6</cell><cell>C5</cell><cell>.</cell><cell>.</cell><cell value="122.5" dataType="number" su="0.12">122.50(12)</cell><cell>?</cell></row><row><cell>C7</cell><cell>C6</cell><cell>H6A</cell><cell>.</cell><cell>.</cell><cell value="118.7" dataType="number" su="0.0">118.7</cell><cell>?</cell></row><row><cell>C5</cell><cell>C6</cell><cell>H6A</cell><cell>.</cell><cell>.</cell><cell value="118.7" dataType="number" su="0.0">118.7</cell><cell>?</cell></row><row><cell>C6</cell><cell>C7</cell><cell>C8</cell><cell>.</cell><cell>.</cell><cell value="116.67" dataType="number" su="0.12">116.67(12)</cell><cell>?</cell></row><row><cell>C6</cell><cell>C7</cell><cell>H7A</cell><cell>.</cell><cell>.</cell><cell value="121.7" dataType="number" su="0.0">121.7</cell><cell>?</cell></row><row><cell>C8</cell><cell>C7</cell><cell>H7A</cell><cell>.</cell><cell>.</cell><cell value="121.7" dataType="number" su="0.0">121.7</cell><cell>?</cell></row><row><cell>O3</cell><cell>C8</cell><cell>C7</cell><cell>.</cell><cell>.</cell><cell value="123.79" dataType="number" su="0.11">123.79(11)</cell><cell>?</cell></row><row><cell>O3</cell><cell>C8</cell><cell>C3</cell><cell>.</cell><cell>.</cell><cell value="114.4" dataType="number" su="0.11">114.40(11)</cell><cell>?</cell></row><row><cell>C7</cell><cell>C8</cell><cell>C3</cell><cell>.</cell><cell>.</cell><cell value="121.81" dataType="number" su="0.12">121.81(12)</cell><cell>?</cell></row></loop><loop names="_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_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA"><row><cell>O1</cell><cell>H1O</cell><cell>O2</cell><cell>3_645</cell><cell value="0.97" dataType="number" su="0.02">0.97(2)</cell><cell value="1.74" dataType="number" su="0.02">1.74(2)</cell><cell value="2.7095" dataType="number" su="0.0014">2.7095(14)</cell><cell value="176.0" dataType="number" su="2.0">176(2)</cell></row></loop></datablock></cif>