##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_journal_date_recd_electronic     2024-01-23
_journal_date_accepted     2024-02-05
_journal_name_full     'IUCrData'
_journal_year     2024
_journal_volume     9
_journal_issue      2
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314624001226
_journal_coeditor_code     ZL4065
_publ_contact_author_name     'Guy Crundwell'
_publ_contact_author_address
;
Central Connecticut State University
Department of Chemistry & Biochemistry
1619 Stanley Street
New Britain, CT 06053
;
_publ_contact_author_email     'crundwellg@ccsu.edu'
_publ_contact_author_fax     '860-832-2704'
_publ_contact_author_phone     '860-832-2682'
_publ_section_title
;\
Bis[μ-bis(pyridin-2-yl)methanone
oxime-κ³N:,N',N'']bis[diacetato-κ²O,\
O';κO-zinc(II)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Crundwell, Guy' .
;
Central Connecticut State University
Department of Chemistry & Biochemistry
1619 Stanley Street
New Britain, CT 06053, USA
;
    'Crundwell, Nigel E.' .
;
Central Connecticut State University
Department of Chemistry & Biochemistry
1619 Stanley Street
New Britain, CT 06053, USA
;
    'Westcott, Barry L.' .
;
Central Connecticut State University
Department of Chemistry & Biochemistry
1619 Stanley Street
New Britain, CT 06053, USA
;
_publ_section_synopsis
;
The structure of the title compound is triclinic containing half of the
molecule in the asymmetric unit. Each zinc atom is coordinated to a pyridyl
and oxime nitrogen from one ligand and a third nitrogen from the other dpko
pyridyl ring and two acetato anions.
;
_chemical_name_systematic
;\
Bis[μ-bis(pyridin-2-yl)methanone oxime-κ³N:N',N'']\
bis[diacetato-κ²O,O';κO-zinc(II)]
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C30 H30 N6 O10 Zn2'
_chemical_formula_sum     'C30 H30 N6 O10 Zn2'
_chemical_formula_iupac     '[Zn2 (C2 H3 O2)4 (C11 H9 N3 O)2]'
_chemical_formula_weight     765.34
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.3549(7)
_cell_length_b     9.3366(8)
_cell_length_c     12.3971(7)
_cell_angle_alpha     69.409(7)
_cell_angle_beta     75.524(6)
_cell_angle_gamma     65.217(8)
_cell_volume     815.88(13)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4170
_cell_measurement_theta_min     4.5360
_cell_measurement_theta_max     33.0050
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.31
_exptl_crystal_density_diffrn     1.558
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     392
_exptl_absorpt_coefficient_mu     1.535
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_absorpt_correction_T_min     0.90694
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     293(2)
_diffrn_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Xcalibur, Sapphire3'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.1790
_diffrn_reflns_number     10420
_diffrn_reflns_av_R_equivalents     0.0222
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_theta_min     4.187
_diffrn_reflns_theta_max     33.548
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.893
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_radiation_probe     x-ray
_refine_special_details
;
Hydrogen atoms on sp2 and sp3 carbons were placed at calculated positions with a
 C---H distance of 0.93?Å and 0.96?Å and were included in the refinement in
 riding motion approximation with Uiso = 1.2Ueq or 1.5Ueq of the carrier atom,
 respectively. The position and thermal parameters for the oxime hydrogen were
 allowed to refine freely.
;
_reflns_number_total     5737
_reflns_number_gt     4546
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0552
_refine_ls_R_factor_gt     0.0390
_refine_ls_wR_factor_gt     0.0896
_refine_ls_wR_factor_ref     0.0979
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.028
_refine_ls_number_reflns     5737
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0443P)²+0.1935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.662
_refine_diff_density_min     -0.217
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_cell_refinement
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.34622(3) 0.46689(2) 0.21836(2) 0.03562(8) Uani d 1 . .
    O O1 0.3171(2) 0.81600(16) 0.04557(12) 0.0489(4) Uani d 1 . .
    O O2 0.2284(2) 0.3158(2) 0.35870(14) 0.0625(4) Uani d 1 . .
    O O3 0.0490(3) 0.5591(2) 0.28225(15) 0.0738(5) Uani d 1 . .
    O O4 0.4272(2) 0.56182(17) 0.31195(12) 0.0517(4) Uani d 1 . .
    O O5 0.3442(3) 0.83015(19) 0.23171(15) 0.0721(6) Uani d 1 . .
    N N1 0.3011(2) 0.38026(17) 0.08947(13) 0.0362(3) Uani d 1 . .
    N N2 0.3064(2) 0.66897(16) 0.06028(12) 0.0338(3) Uani d 1 . .
    N N3 0.3964(2) 0.73732(16) -0.23140(12) 0.0327(3) Uani d 1 . .
    C C1 0.2935(3) 0.2329(2) 0.10808(19) 0.0475(5) Uani d 1 . .
    H H1A 0.318212 0.155161 0.179385 0.057 Uiso calc 1 . .
    C C2 0.2505(3) 0.1924(2) 0.0253(2) 0.0549(6) Uani d 1 . .
    H H2 0.247728 0.088449 0.040771 0.066 Uiso calc 1 . .
    C C3 0.2119(3) 0.3053(3) -0.0797(2) 0.0523(5) Uani d 1 . .
    H H3 0.180763 0.280147 -0.135924 0.063 Uiso calc 1 . .
    C C4 0.2202(3) 0.4589(2) -0.10074(17) 0.0410(4) Uani d 1 . .
    H H4 0.194267 0.538517 -0.171163 0.049 Uiso calc 1 . .
    C C5 0.2675(2) 0.49042(19) -0.01513(14) 0.0314(3) Uani d 1 . .
    C C6 0.2823(2) 0.64842(18) -0.03036(13) 0.0300(3) Uani d 1 . .
    C C7 0.2681(2) 0.77575(19) -0.14482(14) 0.0310(3) Uani d 1 . .
    C C8 0.1286(3) 0.9258(2) -0.15985(17) 0.0434(4) Uani d 1 . .
    H H8 0.042857 0.949951 -0.097911 0.052 Uiso calc 1 . .
    C C9 0.1179(3) 1.0396(2) -0.26807(19) 0.0523(5) Uani d 1 . .
    H H9 0.025274 1.141321 -0.279936 0.063 Uiso calc 1 . .
    C C10 0.2468(3) 0.9997(2) -0.35777(18) 0.0489(5) Uani d 1 . .
    H H10 0.241831 1.073160 -0.431699 0.059 Uiso calc 1 . .
    C C11 0.3830(3) 0.8493(2) -0.33611(15) 0.0419(4) Uani d 1 . .
    H H11 0.470518 0.823590 -0.396915 0.050 Uiso calc 1 . .
    C C12 0.0764(3) 0.4213(3) 0.35166(18) 0.0533(5) Uani d 1 . .
    C C13 -0.0764(4) 0.3756(5) 0.4298(3) 0.0938(12) Uani d 1 . .
    H H13A -0.181804 0.435492 0.391611 0.141 Uiso calc 1 . .
    H H13B -0.096138 0.402581 0.501117 0.141 Uiso calc 1 . .
    H H13C -0.047996 0.259790 0.446085 0.141 Uiso calc 1 . .
    C C14 0.4072(3) 0.7035(2) 0.30937(16) 0.0426(4) Uani d 1 . .
    C C15 0.4641(4) 0.7266(3) 0.4055(2) 0.0684(7) Uani d 1 . .
    H H15A 0.461453 0.638302 0.474543 0.103 Uiso calc 1 . .
    H H15B 0.384817 0.829313 0.420185 0.103 Uiso calc 1 . .
    H H15C 0.582636 0.726925 0.383512 0.103 Uiso calc 1 . .
    H H1 0.325(5) 0.821(4) 0.132(3) 0.116(13) Uiso d 1 . .
_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.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O2 . 2.1369(17) yes
    Zn1 O3 . 2.289(2) yes
    Zn1 O4 . 2.0513(14) yes
    Zn1 N1 . 2.1944(16) yes
    Zn1 N2 . 2.1702(14) yes
    Zn1 N3 2_665 2.1921(14) yes
    Zn1 C12 . 2.538(2) no
    O1 N2 . 1.3581(18) yes
    O1 H1 . 1.11(4) yes
    O2 C12 . 1.240(3) no
    O3 C12 . 1.233(3) no
    O4 C14 . 1.251(2) no
    O5 C14 . 1.238(2) no
    O5 H1 . 1.32(4) no
    N1 C1 . 1.339(2) no
    N1 C5 . 1.349(2) no
    N2 C6 . 1.279(2) no
    N3 C7 . 1.343(2) no
    N3 C11 . 1.346(2) no
    C1 H1A . 0.9300 no
    C1 C2 . 1.377(3) no
    C2 H2 . 0.9300 no
    C2 C3 . 1.368(3) no
    C3 H3 . 0.9300 no
    C3 C4 . 1.393(3) no
    C4 H4 . 0.9300 no
    C4 C5 . 1.377(3) no
    C5 C6 . 1.474(2) no
    C6 C7 . 1.490(2) no
    C7 C8 . 1.383(2) no
    C8 H8 . 0.9300 no
    C8 C9 . 1.384(3) no
    C9 H9 . 0.9300 no
    C9 C10 . 1.375(3) no
    C10 H10 . 0.9300 no
    C10 C11 . 1.374(3) no
    C11 H11 . 0.9300 no
    C12 C13 . 1.516(4) no
    C13 H13A . 0.9600 no
    C13 H13B . 0.9600 no
    C13 H13C . 0.9600 no
    C14 C15 . 1.498(3) no
    C15 H15A . 0.9600 no
    C15 H15B . 0.9600 no
    C15 H15C . 0.9600 no
loop_
    _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
    O2 Zn1 O3 . . 58.16(6) yes
    O2 Zn1 N1 . . 92.26(6) yes
    O2 Zn1 N2 . . 146.35(6) yes
    O2 Zn1 N3 . 2_665 89.78(6) yes
    O2 Zn1 C12 . . 29.18(7) yes
    O3 Zn1 C12 . . 29.01(7) yes
    O4 Zn1 O2 . . 99.02(7) yes
    O4 Zn1 O3 . . 98.14(7) yes
    O4 Zn1 N1 . . 168.00(6) yes
    O4 Zn1 N2 . . 98.84(6) yes
    O4 Zn1 N3 . 2_665 88.29(6) yes
    O4 Zn1 C12 . . 100.79(7) yes
    N1 Zn1 O3 . . 91.27(7) yes
    N1 Zn1 C12 . . 91.05(7) yes
    N2 Zn1 O3 . . 91.18(6) yes
    N2 Zn1 N1 . . 73.40(5) yes
    N2 Zn1 N3 . 2_665 119.03(6) yes
    N2 Zn1 C12 . . 118.85(7) yes
    N3 Zn1 O3 2_665 . 147.87(6) yes
    N3 Zn1 N1 2_665 . 87.66(6) yes
    N3 Zn1 C12 2_665 . 118.87(6) yes
    N2 O1 H1 . . 107.4(19) yes
    C12 O2 Zn1 . . 93.65(15) no
    C12 O3 Zn1 . . 86.75(16) no
    C14 O4 Zn1 . . 134.88(14) no
    C14 O5 H1 . . 120.5(16) no
    C1 N1 Zn1 . . 125.79(13) no
    C1 N1 C5 . . 117.95(16) no
    C5 N1 Zn1 . . 116.13(11) no
    O1 N2 Zn1 . . 125.25(11) no
    C6 N2 Zn1 . . 119.18(11) no
    C6 N2 O1 . . 115.40(13) no
    C7 N3 Zn1 . 2_665 127.73(11) no
    C7 N3 C11 . . 117.57(15) no
    C11 N3 Zn1 . 2_665 113.67(12) no
    N1 C1 H1A . . 118.9 no
    N1 C1 C2 . . 122.28(18) no
    C2 C1 H1A . . 118.9 no
    C1 C2 H2 . . 120.1 no
    C3 C2 C1 . . 119.88(18) no
    C3 C2 H2 . . 120.1 no
    C2 C3 H3 . . 120.7 no
    C2 C3 C4 . . 118.55(19) no
    C4 C3 H3 . . 120.7 no
    C3 C4 H4 . . 120.7 no
    C5 C4 C3 . . 118.68(18) no
    C5 C4 H4 . . 120.7 no
    N1 C5 C4 . . 122.62(15) no
    N1 C5 C6 . . 114.95(14) no
    C4 C5 C6 . . 122.42(15) no
    N2 C6 C5 . . 115.96(14) no
    N2 C6 C7 . . 122.71(14) no
    C5 C6 C7 . . 121.32(14) no
    N3 C7 C6 . . 116.84(14) no
    N3 C7 C8 . . 122.22(15) no
    C8 C7 C6 . . 120.94(16) no
    C7 C8 H8 . . 120.4 no
    C7 C8 C9 . . 119.26(18) no
    C9 C8 H8 . . 120.4 no
    C8 C9 H9 . . 120.6 no
    C10 C9 C8 . . 118.83(18) no
    C10 C9 H9 . . 120.6 no
    C9 C10 H10 . . 120.6 no
    C11 C10 C9 . . 118.74(17) no
    C11 C10 H10 . . 120.6 no
    N3 C11 C10 . . 123.36(18) no
    N3 C11 H11 . . 118.3 no
    C10 C11 H11 . . 118.3 no
    O2 C12 Zn1 . . 57.18(12) no
    O2 C12 C13 . . 118.1(2) no
    O3 C12 Zn1 . . 64.23(14) no
    O3 C12 O2 . . 121.3(2) no
    O3 C12 C13 . . 120.6(2) no
    C13 C12 Zn1 . . 173.8(2) no
    C12 C13 H13A . . 109.5 no
    C12 C13 H13B . . 109.5 no
    C12 C13 H13C . . 109.5 no
    H13A C13 H13B . . 109.5 no
    H13A C13 H13C . . 109.5 no
    H13B C13 H13C . . 109.5 no
    O4 C14 C15 . . 119.21(19) no
    O5 C14 O4 . . 125.11(18) no
    O5 C14 C15 . . 115.68(19) no
    C14 C15 H15A . . 109.5 no
    C14 C15 H15B . . 109.5 no
    C14 C15 H15C . . 109.5 no
    H15A C15 H15B . . 109.5 no
    H15A C15 H15C . . 109.5 no
    H15B C15 H15C . . 109.5 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Zn1 O2 C12 O3 . . . . -3.7(3) no
    Zn1 O2 C12 C13 . . . . 175.4(2) no
    Zn1 O3 C12 O2 . . . . 3.4(3) no
    Zn1 O3 C12 C13 . . . . -175.6(3) no
    Zn1 O4 C14 O5 . . . . -10.1(4) no
    Zn1 O4 C14 C15 . . . . 170.56(18) no
    Zn1 N1 C1 C2 . . . . 174.66(17) no
    Zn1 N1 C5 C4 . . . . -173.72(14) no
    Zn1 N1 C5 C6 . . . . 5.3(2) no
    Zn1 N2 C6 C5 . . . . 5.5(2) no
    Zn1 N2 C6 C7 . . . . -175.07(12) no
    Zn1 N3 C7 C6 2_665 . . . -14.1(2) no
    Zn1 N3 C7 C8 2_665 . . . 165.91(14) no
    Zn1 N3 C11 C10 2_665 . . . -168.65(17) no
    O1 N2 C6 C5 . . . . -179.02(15) no
    O1 N2 C6 C7 . . . . 0.4(3) no
    N1 C1 C2 C3 . . . . -0.7(4) no
    N1 C5 C6 N2 . . . . -7.1(2) no
    N1 C5 C6 C7 . . . . 173.44(16) no
    N2 C6 C7 N3 . . . . 115.34(19) no
    N2 C6 C7 C8 . . . . -64.7(3) no
    N3 C7 C8 C9 . . . . 1.3(3) no
    C1 N1 C5 C4 . . . . 2.3(3) no
    C1 N1 C5 C6 . . . . -178.61(17) no
    C1 C2 C3 C4 . . . . 1.0(4) no
    C2 C3 C4 C5 . . . . 0.2(3) no
    C3 C4 C5 N1 . . . . -2.0(3) no
    C3 C4 C5 C6 . . . . 179.04(19) no
    C4 C5 C6 N2 . . . . 171.92(17) no
    C4 C5 C6 C7 . . . . -7.5(3) no
    C5 N1 C1 C2 . . . . -1.0(3) no
    C5 C6 C7 N3 . . . . -65.3(2) no
    C5 C6 C7 C8 . . . . 114.7(2) no
    C6 C7 C8 C9 . . . . -178.66(19) no
    C7 N3 C11 C10 . . . . 0.6(3) no
    C7 C8 C9 C10 . . . . 0.1(3) no
    C8 C9 C10 C11 . . . . -1.1(4) no
    C9 C10 C11 N3 . . . . 0.7(3) no
    C11 N3 C7 C6 . . . . 178.31(16) no
    C11 N3 C7 C8 . . . . -1.6(3) no
loop_
    _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
    _geom_hbond_publ_flag
    O1 H1 O5 . 1.11(4) 1.32(4) 2.428(2) 176(3) yes
    C2 H2 O1 1_545 0.93 2.34 3.245(2) 164 yes
    C3 H3 O3 2_565 0.93 2.58 3.293(3) 134 yes
    C9 H9 03 2_575 0.93 2.59 3.361(3) 141 yes
    C11 H11 O2 2_665 0.93 2.38 2.941(3) 119 yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
