<?xml version="1.0" encoding="UTF-8"?>
<cml id="c7" title="7" fileId="C:/pmr/cifdom1/examples/simple/acta1.cif" xmlns="http://www.xml-cml.org/schema"><scalar dictRef="iucr:audit_creation_method" dataType="xsd:string">SHELXTL-V5.1</scalar><scalar dictRef="iucr:journal_date_recd_electronic" dataType="xsd:string">2002-03-21</scalar><scalar dictRef="iucr:journal_date_accepted" dataType="xsd:string">2002-03-27</scalar><scalar dictRef="iucr:journal_name_full" dataType="xsd:string">Acta Crystallographica, Section E</scalar><scalar dictRef="iucr:journal_year" dataType="xsd:string">2002</scalar><scalar dictRef="iucr:journal_volume" dataType="xsd:string">58</scalar><scalar dictRef="iucr:journal_issue" dataType="xsd:string">5</scalar><scalar dictRef="iucr:journal_page_first" dataType="xsd:string">o495</scalar><scalar dictRef="iucr:journal_page_last" dataType="xsd:string">o497</scalar><scalar dictRef="iucr:journal_paper_category" dataType="xsd:string">EO</scalar><scalar dictRef="iucr:publ_contact_author_name" dataType="xsd:string">Dr Lough, Alan J.</scalar><scalar dictRef="iucr:publ_contact_author_address" dataType="xsd:string">Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6</scalar><scalar dictRef="iucr:publ_contact_author_email" dataType="xsd:string">alough@chem.utoronto.ca</scalar><scalar dictRef="iucr:publ_contact_author_fax" dataType="xsd:string">416 978 8775</scalar><scalar dictRef="iucr:publ_contact_author_phone" dataType="xsd:string">416 978 6275</scalar><scalar dictRef="iucr:publ_section_title" dataType="xsd:string">2,3-Dihydro-2-hydroxybenzo[b]furan-3-one</scalar><table dictRef="iucr:publ_author_name"><array dictRef="iucr:publ_author_name" delimiter="|" dataType="xsd:string">Kresge, A. J.|Lough, Alan J.|Meng, Q.|</array><array dictRef="iucr:publ_author_address" delimiter="|" dataType="xsd:string">Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
|
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
|
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
|</array></table><scalar dictRef="iucr:chemical_melting_point" dataType="xsd:string">?</scalar><scalar dictRef="iucr:symmetry_cell_setting" dataType="xsd:string">Orthorhombic</scalar><scalar dictRef="iucr:symmetry_space_group_name_H-M" dataType="xsd:string">P b c a</scalar><scalar dictRef="iucr:symmetry_space_group_name_Hall" dataType="xsd:string">-P 2ac 2ab</scalar><scalar dictRef="iucr:cell_measurement_reflns_used" dataType="xsd:string">7696</scalar><scalar dictRef="iucr:cell_measurement_theta_min" dataType="xsd:string">2.6</scalar><scalar dictRef="iucr:cell_measurement_theta_max" dataType="xsd:string">27.5</scalar><scalar dictRef="iucr:cell_measurement_temperature" dataType="xsd:string">150.0(10)</scalar><scalar dictRef="iucr:exptl_crystal_description" dataType="xsd:string">needle</scalar><scalar dictRef="iucr:exptl_crystal_colour" dataType="xsd:string">colourless</scalar><scalar dictRef="iucr:exptl_crystal_size_max" dataType="xsd:string">0.40</scalar><scalar dictRef="iucr:exptl_crystal_size_mid" dataType="xsd:string">0.20</scalar><scalar dictRef="iucr:exptl_crystal_size_min" dataType="xsd:string">0.15</scalar><scalar dictRef="iucr:exptl_crystal_density_diffrn" dataType="xsd:string">1.478</scalar><scalar dictRef="iucr:exptl_crystal_density_meas" dataType="xsd:string">?</scalar><scalar dictRef="iucr:exptl_crystal_density_method" dataType="xsd:string">not measured</scalar><scalar dictRef="iucr:exptl_crystal_F_000" dataType="xsd:string">624</scalar><scalar dictRef="iucr:exptl_absorpt_coefficient_mu" dataType="xsd:string">0.115</scalar><scalar dictRef="iucr:exptl_absorpt_correction_type" dataType="xsd:string">none</scalar><scalar dictRef="iucr:exptl_absorpt_process_details" dataType="xsd:string">?</scalar><scalar dictRef="iucr:exptl_absorpt_correction_T_min" dataType="xsd:string">?</scalar><scalar dictRef="iucr:exptl_absorpt_correction_T_max" dataType="xsd:string">?</scalar><scalar dictRef="iucr:exptl_special_details" dataType="xsd:string">?</scalar><scalar dictRef="iucr:diffrn_ambient_temperature" dataType="xsd:string">150.0(10)</scalar><scalar dictRef="iucr:diffrn_radiation_type" dataType="xsd:string">MoK\a</scalar><scalar dictRef="iucr:diffrn_radiation_wavelength" dataType="xsd:string">0.71073</scalar><scalar dictRef="iucr:diffrn_radiation_source" dataType="xsd:string">fine-focus sealed tube</scalar><scalar dictRef="iucr:diffrn_radiation_monochromator" dataType="xsd:string">graphite</scalar><scalar dictRef="iucr:diffrn_measurement_device_type" dataType="xsd:string">Nonius KappaCCD</scalar><scalar dictRef="iucr:diffrn_measurement_method" dataType="xsd:string">\f scans and \w scans with \k offsets</scalar><scalar dictRef="iucr:diffrn_detector_area_resol_mean" dataType="xsd:string">9</scalar><scalar dictRef="iucr:diffrn_reflns_number" dataType="xsd:string">7696</scalar><scalar dictRef="iucr:diffrn_reflns_av_R_equivalents" dataType="xsd:string">0.028</scalar><scalar dictRef="iucr:diffrn_reflns_av_sigmaI_slash_netI" dataType="xsd:string">0.032</scalar><scalar dictRef="iucr:diffrn_reflns_theta_min" dataType="xsd:string">2.6</scalar><scalar dictRef="iucr:diffrn_reflns_theta_max" dataType="xsd:string">27.5</scalar><scalar dictRef="iucr:diffrn_reflns_theta_full" dataType="xsd:string">27.46</scalar><scalar dictRef="iucr:diffrn_measured_fraction_theta_max" dataType="xsd:string">0.992</scalar><scalar dictRef="iucr:diffrn_measured_fraction_theta_full" dataType="xsd:string">0.992</scalar><scalar dictRef="iucr:diffrn_reflns_limit_h_min" dataType="xsd:string">-14</scalar><scalar dictRef="iucr:diffrn_reflns_limit_h_max" dataType="xsd:string">14</scalar><scalar dictRef="iucr:diffrn_reflns_limit_k_min" dataType="xsd:string">-10</scalar><scalar dictRef="iucr:diffrn_reflns_limit_k_max" dataType="xsd:string">10</scalar><scalar dictRef="iucr:diffrn_reflns_limit_l_min" dataType="xsd:string">-20</scalar><scalar dictRef="iucr:diffrn_reflns_limit_l_max" dataType="xsd:string">20</scalar><scalar dictRef="iucr:diffrn_standards_number" dataType="xsd:string">0</scalar><scalar dictRef="iucr:diffrn_standards_interval_count" dataType="xsd:string">?</scalar><scalar dictRef="iucr:diffrn_standards_interval_time" dataType="xsd:string">?</scalar><scalar dictRef="iucr:diffrn_standards_decay__percent_" dataType="xsd:string">0</scalar><scalar dictRef="iucr:refine_special_details" dataType="xsd:string">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.</scalar><scalar dictRef="iucr:reflns_number_total" dataType="xsd:string">1535</scalar><scalar dictRef="iucr:reflns_number_gt" dataType="xsd:string">1327</scalar><scalar dictRef="iucr:reflns_threshold_expression" dataType="xsd:string">I&gt;2\s(I)</scalar><scalar dictRef="iucr:refine_ls_structure_factor_coef" dataType="xsd:string">Fsqd</scalar><scalar dictRef="iucr:refine_ls_matrix_type" dataType="xsd:string">full</scalar><scalar dictRef="iucr:refine_ls_R_factor_all" dataType="xsd:string">0.045</scalar><scalar dictRef="iucr:refine_ls_R_factor_gt" dataType="xsd:string">0.038</scalar><scalar dictRef="iucr:refine_ls_wR_factor_gt" dataType="xsd:string">0.100</scalar><scalar dictRef="iucr:refine_ls_wR_factor_ref" dataType="xsd:string">0.106</scalar><scalar dictRef="iucr:refine_ls_goodness_of_fit_ref" dataType="xsd:string">1.053</scalar><scalar dictRef="iucr:refine_ls_restrained_S_all" dataType="xsd:string">1.053</scalar><scalar dictRef="iucr:refine_ls_number_reflns" dataType="xsd:string">1535</scalar><scalar dictRef="iucr:refine_ls_number_parameters" dataType="xsd:string">104</scalar><scalar dictRef="iucr:refine_ls_number_restraints" dataType="xsd:string">0</scalar><scalar dictRef="iucr:refine_ls_hydrogen_treatment" dataType="xsd:string">mixed</scalar><scalar dictRef="iucr:refine_ls_weighting_scheme" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:refine_ls_weighting_details" dataType="xsd:string">calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.4437P] where P = (Fo^2^+2Fc^2^)/3</scalar><scalar dictRef="iucr:atom_sites_solution_primary" dataType="xsd:string">direct</scalar><scalar dictRef="iucr:atom_sites_solution_secondary" dataType="xsd:string">difmap</scalar><scalar dictRef="iucr:refine_ls_shift_slash_su_max" dataType="xsd:string">&lt;0.001</scalar><scalar dictRef="iucr:refine_ls_shift_slash_su_mean" dataType="xsd:string">0.000</scalar><scalar dictRef="iucr:refine_diff_density_max" dataType="xsd:string">0.341</scalar><scalar dictRef="iucr:refine_diff_density_min" dataType="xsd:string">-0.221</scalar><scalar dictRef="iucr:refine_ls_extinction_method" dataType="xsd:string">none</scalar><scalar dictRef="iucr:refine_ls_extinction_coef" dataType="xsd:string">?</scalar><scalar dictRef="iucr:computing_data_collection" dataType="xsd:string">COLLECT (Nonius, 1997-2001)</scalar><scalar dictRef="iucr:computing_cell_refinement" dataType="xsd:string">DENZO-SMN (Otwinowski &amp; Minor, 1997)</scalar><scalar dictRef="iucr:computing_data_reduction" dataType="xsd:string">DENZO-SMN</scalar><scalar dictRef="iucr:computing_structure_solution" dataType="xsd:string">SHELXTL (Sheldrick, 1999)</scalar><scalar dictRef="iucr:computing_structure_refinement" dataType="xsd:string">SHELXTL</scalar><scalar dictRef="iucr:computing_molecular_graphics" dataType="xsd:string">SHELXTL</scalar><scalar dictRef="iucr:computing_publication_material" dataType="xsd:string">SHELXTL</scalar><scalar dictRef="iucr:geom_special_details" dataType="xsd:string">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.</scalar><table dictRef="iucr:geom_hbond_atom_site_label_D"><array dictRef="iucr:geom_hbond_atom_site_label_D" delimiter="|" dataType="xsd:string">O1|</array><array dictRef="iucr:geom_hbond_atom_site_label_H" delimiter="|" dataType="xsd:string">H1O|</array><array dictRef="iucr:geom_hbond_atom_site_label_A" delimiter="|" dataType="xsd:string">O2|</array><array dictRef="iucr:geom_hbond_site_symmetry_A" delimiter="|" dataType="xsd:string">3_645|</array><array dictRef="iucr:geom_hbond_distance_DH" delimiter="|" dataType="xsd:string">0.97(2)|</array><array dictRef="iucr:geom_hbond_distance_HA" delimiter="|" dataType="xsd:string">1.74(2)|</array><array dictRef="iucr:geom_hbond_distance_DA" delimiter="|" dataType="xsd:string">2.7095(14)|</array><array dictRef="iucr:geom_hbond_angle_DHA" delimiter="|" dataType="xsd:string">176(2)|</array></table><scalar dictRef="iucr:chemical_name_systematic" dataType="xsd:string">2,3-Dihydro-2-hydroxybenzo[b]furan-3-one</scalar><scalar dictRef="iucr:chemical_name_common" dataType="xsd:string">?</scalar><formula concise="C 8 H 6 O 3" dictRef="iucr:chemical_formula_moiety" inline="C8 H6 O3"><atomArray elementType="C H O" count="8.0 6.0 3.0"/></formula><formula concise="C 8 H 6 O 3" dictRef="iucr:chemical_formula_sum" inline="C8 H6 O3"><atomArray elementType="C H O" count="8.0 6.0 3.0"/></formula><formula concise="C 8 H 6 O 3" inline="C8 H6 O3" dictRef="iucr:chemical_formula_iupac"><atomArray elementType="C H O" count="8.0 6.0 3.0"/></formula><scalar dictRef="iucr:chemical_formula_weight" dataType="xsd:double" errorValue="0.0">150.13</scalar><crystal z="8"><scalar dictRef="iucr:cell_length_a" dataType="xsd:double" errorValue="2.0E-4">11.0278</scalar><scalar dictRef="iucr:cell_length_b" dataType="xsd:double" errorValue="5.0E-4">7.7486</scalar><scalar dictRef="iucr:cell_length_c" dataType="xsd:double" errorValue="7.0E-4">15.7861</scalar><scalar dictRef="iucr:cell_angle_alpha" dataType="xsd:double" errorValue="0.0">90.0</scalar><scalar dictRef="iucr:cell_angle_beta" dataType="xsd:double" errorValue="0.0">90.0</scalar><scalar dictRef="iucr:cell_angle_gamma" dataType="xsd:double" errorValue="0.0">90.0</scalar><symmetry><transform3>1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.5 0.0 0.0 -1.0 0.5 0.0 0.0 0.0 1.0</transform3><transform3>1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0</transform3><transform3>1.0 0.0 0.0 -0.5 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 -0.5 0.0 0.0 0.0 1.0</transform3><transform3>1.0 0.0 0.0 0.0 0.0 -1.0 0.0 -0.5 0.0 0.0 1.0 -0.5 0.0 0.0 0.0 1.0</transform3><transform3>-1.0 0.0 0.0 -0.5 0.0 1.0 0.0 -0.5 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0</transform3></symmetry></crystal><scalar dictRef="iucr:atom_sites_solution_hydrogens" dataType="xsd:string">geom</scalar><table dictRef="iucr:atom_type"><array dictRef="iucr:atom_type_symbol" delimiter="|" dataType="xsd:string">C|H|O|</array><array dictRef="iucr:atom_type_description" delimiter="|" dataType="xsd:string">C|H|O|</array><array dictRef="iucr:atom_type_scat_dispersion_real" delimiter="|" dataType="xsd:string">0.0033|0.0000|0.0106|</array><array dictRef="iucr:atom_type_scat_dispersion_imag" delimiter="|" dataType="xsd:string">0.0016|0.0000|0.0060|</array><array dictRef="iucr:atom_type_scat_source" delimiter="|" dataType="xsd:string">International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|</array></table><molecule><atomArray><atom id="a1" elementType="O" xFract="0.66766" yFract="0.02384" zFract="0.19807" x3="7.3628209479999995" y3="0.18472662400000045" z3="3.1267528270000002"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0315</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">O1</scalar></atom><atom id="a2" elementType="H" xFract="0.598" yFract="-0.04" zFract="0.2175" x3="6.594624399999999" y3="-0.3099439999999996" z3="3.43347675"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.074</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H1O</scalar></atom><atom id="a3" elementType="O" xFract="0.52169" yFract="0.33077" zFract="0.24733" x3="5.753092981999999" y3="2.5630044220000006" z3="3.904376113"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0338</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">O2</scalar></atom><atom id="a4" elementType="O" xFract="0.74606" yFract="0.0552" zFract="0.33464" x3="8.227400467999999" y3="0.4277227200000005" z3="5.282660504000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0292</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">O3</scalar></atom><atom id="a5" elementType="C" xFract="0.69647" yFract="0.1408" zFract="0.25995" x3="7.680531866" y3="1.0910028800000005" z3="4.103596695000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0261</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C1</scalar></atom><atom id="a6" elementType="H" xFract="0.7587" yFract="0.2223" zFract="0.2372" x3="8.36679186" y3="1.7225137800000003" z3="3.74446292"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.031</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H1A</scalar><scalar dictRef="iucr:atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a7" elementType="C" xFract="0.5881" yFract="0.24633" zFract="0.2935" x3="6.485449179999999" y3="1.9087126380000004" z3="4.63322035"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0244</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C2</scalar></atom><atom id="a8" elementType="C" xFract="0.58586" yFract="0.2209" zFract="0.38411" x3="6.460746908" y3="1.7116657400000004" z3="6.063598871000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0227</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C3</scalar></atom><atom id="a9" elementType="C" xFract="0.51013" yFract="0.28465" zFract="0.44799" x3="5.625611613999999" y3="2.2056389900000006" z3="7.072014939000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0263</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C4</scalar></atom><atom id="a10" elementType="H" xFract="0.4445" yFract="0.3596" zFract="0.435" x3="4.9018571" y3="2.78639656" z3="6.8669535"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.032</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H4A</scalar><scalar dictRef="iucr:atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a11" elementType="C" xFract="0.53342" yFract="0.23565" zFract="0.53047" x3="5.882449075999999" y3="1.8259575900000005" z3="8.374052467"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0286</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C5</scalar></atom><atom id="a12" elementType="H" xFract="0.4839" yFract="0.2779" zFract="0.5751" x3="5.33635242" y3="2.1533359400000003" z3="9.078586109999998"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.034</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H5A</scalar><scalar dictRef="iucr:atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a13" elementType="C" xFract="0.62978" yFract="0.12377" zFract="0.54846" x3="6.945087883999999" y3="0.9590442220000005" z3="8.658044405999998"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0293</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C6</scalar></atom><atom id="a14" elementType="H" xFract="0.6442" yFract="0.0918" zFract="0.6057" x3="7.104108759999999" y3="0.7113214800000005" z3="9.56164077"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.035</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H6A</scalar><scalar dictRef="iucr:atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a15" elementType="C" xFract="0.70476" yFract="0.058" zFract="0.48608" x3="7.771952328" y3="0.4494188000000005" z3="7.673307488000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0279</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C7</scalar></atom><atom id="a16" elementType="H" xFract="0.7696" yFract="-0.0182" zFract="0.4991" x3="8.48699488" y3="-0.1410245199999995" z3="7.87884251"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.033</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uiso</scalar><scalar dictRef="iucr:atom_site_calc_flag" dataType="xsd:string">calc</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">H7A</scalar><scalar dictRef="iucr:atom_site_refinement_flags" dataType="xsd:string">R</scalar></atom><atom id="a17" elementType="C" xFract="0.68045" yFract="0.10892" zFract="0.40337" x3="7.503866509999999" y3="0.8439775120000005" z3="6.367639157000001"><scalar dictRef="iucr:atom_site_U_iso_or_equiv" dataType="xsd:double">0.0237</scalar><scalar dictRef="iucr:atom_site_adp_type" dataType="xsd:string">Uani</scalar><scalar dictRef="iucr:atom_site_label" dataType="xsd:string">C8</scalar></atom></atomArray><bondArray><bond atomRefs2="a1 a2"/><bond atomRefs2="a1 a5"/><bond atomRefs2="a3 a7"/><bond atomRefs2="a4 a5"/><bond atomRefs2="a4 a17"/><bond atomRefs2="a5 a6"/><bond atomRefs2="a5 a7"/><bond atomRefs2="a7 a8"/><bond atomRefs2="a8 a9"/><bond atomRefs2="a8 a17"/><bond atomRefs2="a9 a10"/><bond atomRefs2="a9 a11"/><bond atomRefs2="a11 a12"/><bond atomRefs2="a11 a13"/><bond atomRefs2="a13 a14"/><bond atomRefs2="a13 a15"/><bond atomRefs2="a15 a16"/><bond atomRefs2="a15 a17"/></bondArray><formula formalCharge="0" concise="C 8 H 6 O 3"><atomArray elementType="C H O" count="8.0 6.0 3.0"/></formula></molecule><table dictRef="iucr:atom_site_aniso"><array dictRef="iucr:atom_site_aniso_label" delimiter="|" dataType="xsd:string">O1|O2|O3|C1|C2|C3|C4|C5|C6|C7|C8|</array><array dictRef="iucr:atom_site_aniso_U_11" delimiter="|" dataType="xsd:string">0.0375(5)|0.0400(6)|0.0283(5)|0.0283(6)|0.0278(6)|0.0244(6)|0.0260(6)|0.0321(6)|0.0368(7)|0.0291(6)|0.0243(6)|</array><array dictRef="iucr:atom_site_aniso_U_22" delimiter="|" dataType="xsd:string">0.0308(5)|0.0371(6)|0.0321(5)|0.0261(6)|0.0212(6)|0.0207(6)|0.0260(6)|0.0299(7)|0.0284(7)|0.0249(6)|0.0226(6)|</array><array dictRef="iucr:atom_site_aniso_U_33" delimiter="|" dataType="xsd:string">0.0263(5)|0.0243(5)|0.0273(5)|0.0239(6)|0.0241(6)|0.0230(6)|0.0270(6)|0.0236(6)|0.0227(6)|0.0295(6)|0.0243(6)|</array><array dictRef="iucr:atom_site_aniso_U_12" delimiter="|" dataType="xsd:string">0.0003(4)|0.0123(4)|0.0072(4)|0.0004(5)|-0.0005(5)|-0.0017(4)|0.0006(5)|-0.0048(5)|-0.0077(5)|-0.0009(5)|-0.0025(5)|</array><array dictRef="iucr:atom_site_aniso_U_13" delimiter="|" dataType="xsd:string">0.0027(4)|-0.0023(4)|0.0002(4)|0.0018(5)|-0.0006(5)|-0.0008(5)|0.0005(5)|0.0034(5)|-0.0056(5)|-0.0076(5)|-0.0006(5)|</array><array dictRef="iucr:atom_site_aniso_U_23" delimiter="|" dataType="xsd:string">-0.0050(4)|0.0030(4)|-0.0014(4)|0.0005(5)|-0.0011(5)|0.0003(5)|-0.0020(5)|-0.0031(5)|0.0023(5)|0.0021(5)|-0.0023(5)|</array></table><table dictRef="iucr:geom_bond"><array dictRef="iucr:geom_bond_atom_site_label_1" delimiter="|" dataType="xsd:string">O1|O1|O2|O3|O3|C1|C1|C2|C3|C3|C4|C4|C5|C5|C6|C6|C7|C7|</array><array dictRef="iucr:geom_bond_atom_site_label_2" delimiter="|" dataType="xsd:string">C1|H1O|C2|C8|C1|C2|H1A|C3|C8|C4|C5|H4A|C6|H5A|C7|H6A|C8|H7A|</array><array dictRef="iucr:geom_bond_site_symmetry_2" delimiter="|" dataType="xsd:string">.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|</array><array dictRef="iucr:geom_bond_distance" delimiter="|" dataType="xsd:string">1.3699(15)|0.97(2)|1.2230(15)|1.3689(14)|1.4592(15)|1.5419(17)|1.0000|1.4441(17)|1.3905(17)|1.3994(18)|1.3803(18)|0.9500|1.4005(19)|0.9500|1.3831(19)|0.9500|1.3902(17)|0.9500|</array><array dictRef="iucr:geom_bond_publ_flag" delimiter="|" dataType="xsd:string">y|?|y|y|y|y|?|y|y|?|?|?|?|?|?|?|?|?|</array></table><table dictRef="iucr:geom_angle"><array dictRef="iucr:geom_angle_atom_site_label_1" delimiter="|" dataType="xsd:string">C1|C8|O1|O1|O3|O1|O3|C2|O2|O2|C3|C8|C8|C4|C5|C5|C3|C4|C4|C6|C7|C7|C5|C6|C6|C8|O3|O3|C7|</array><array dictRef="iucr:geom_angle_atom_site_label_2" delimiter="|" dataType="xsd:string">O1|O3|C1|C1|C1|C1|C1|C1|C2|C2|C2|C3|C3|C3|C4|C4|C4|C5|C5|C5|C6|C6|C6|C7|C7|C7|C8|C8|C8|</array><array dictRef="iucr:geom_angle_atom_site_label_3" delimiter="|" dataType="xsd:string">H1O|C1|O3|C2|C2|H1A|H1A|H1A|C3|C1|C1|C4|C2|C2|C3|H4A|H4A|C6|H5A|H5A|C5|H6A|H6A|C8|H7A|H7A|C7|C3|C3|</array><array dictRef="iucr:geom_angle_site_symmetry_1" delimiter="|" dataType="xsd:string">.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|</array><array dictRef="iucr:geom_angle_site_symmetry_3" delimiter="|" dataType="xsd:string">.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|.|</array><array dictRef="iucr:geom_angle" delimiter="|" dataType="xsd:string">107.4(13)|107.70(9)|111.25(10)|114.59(10)|104.71(9)|108.7|108.7|108.7|130.77(12)|122.90(11)|106.33(10)|120.69(12)|106.79(11)|132.52(11)|118.13(12)|120.9|120.9|120.18(12)|119.9|119.9|122.50(12)|118.7|118.7|116.67(12)|121.7|121.7|123.79(11)|114.40(11)|121.81(12)|</array><array dictRef="iucr:geom_angle_publ_flag" delimiter="|" dataType="xsd:string">?|y|y|y|y|?|?|?|y|y|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|?|</array></table><scalar dataType="xsd:string" dictRef="cmlcif:matchedMoieties">MATCHED MOIETIES</scalar><scalar dataType="xsd:string" dictRef="cmlcif:matchedComposition">MATCHED COMPOSITION</scalar></cml>
