#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/07/2210719.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_2210719
loop_
_publ_author_name
'Bi-Song Zhang'
_publ_section_title
Tetrakis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-phenanthroline)dysprosium(III)]
_journal_coeditor_code           NG2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2645
_journal_page_last               m2647
_journal_paper_doi               10.1107/S1600536806036725
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Dy2 (C7 H4 Cl O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H40 Cl6 Dy2 N4 O12'
_chemical_formula_sum            'C66 H40 Cl6 Dy2 N4 O12'
_chemical_formula_weight         1618.72
_chemical_name_systematic
;
Tetrakis(μ-4-chlorobenzoato)bis[(4-chlorobenzoato)(1,10-
phenanthroline)dysprosium(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.02(3)
_cell_angle_beta                 96.58(3)
_cell_angle_gamma                101.56(3)
_cell_formula_units_Z            1
_cell_length_a                   10.071(2)
_cell_length_b                   11.840(2)
_cell_length_c                   14.300(3)
_cell_measurement_reflns_used    12194
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     1526.6(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15082
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+3.4415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                5256
_reflns_number_total             6889
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2068.cif
_cod_data_source_block           I
_cod_database_code               2210719
_cod_database_fobs_code          2210719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
Dy Dy1 0.87662(3) 0.62773(3) 0.06477(2) 0.03392(8) Uani d . 1
N N1 0.9065(4) 0.8561(4) 0.0881(3) 0.0395(10) Uani d . 1
N N2 0.6741(4) 0.6770(4) -0.0334(3) 0.0368(10) Uani d . 1
O O1 0.9277(4) 0.4993(4) 0.1463(3) 0.0520(10) Uani d . 1
O O2 1.0769(4) 0.3871(4) 0.0935(3) 0.0482(10) Uani d . 1
O O3 0.9272(4) 0.7624(4) 0.2496(3) 0.0499(10) Uani d . 1
O O4 0.7142(4) 0.6498(4) 0.1720(3) 0.0486(10) Uani d . 1
O O5 0.8879(4) 0.3244(4) -0.0996(3) 0.0585(11) Uani d . 1
O O6 0.7361(4) 0.4310(3) -0.0412(3) 0.0499(10) Uani d . 1
Cl Cl1 1.2909(3) 0.5799(3) 0.59605(15) 0.1213(9) Uani d . 1
Cl Cl2 0.6382(2) 0.8136(2) 0.65817(14) 0.0911(7) Uani d . 1
Cl Cl3 0.3100(2) -0.0798(2) -0.41156(17) 0.1070(8) Uani d . 1
C C1 1.0147(6) 0.9448(6) 0.1514(4) 0.0520(15) Uani d . 1
H H1 1.0801 0.9218 0.1873 0.062 Uiso calc R 1
C C2 1.0365(7) 1.0706(6) 0.1672(5) 0.0661(18) Uani d . 1
H H2 1.1136 1.1299 0.2136 0.079 Uiso calc R 1
C C3 0.9435(7) 1.1054(6) 0.1139(5) 0.0627(17) Uani d . 1
H H3 0.9574 1.1888 0.1225 0.075 Uiso calc R 1
C C4 0.8265(6) 1.0152(6) 0.0459(4) 0.0515(15) Uani d . 1
C C5 0.7262(7) 1.0449(6) -0.0137(5) 0.0619(18) Uani d . 1
H H5 0.7380 1.1270 -0.0086 0.074 Uiso calc R 1
C C6 0.6151(7) 0.9557(6) -0.0770(5) 0.0600(18) Uani d . 1
H H6 0.5517 0.9765 -0.1163 0.072 Uiso calc R 1
C C7 0.5922(6) 0.8294(6) -0.0853(4) 0.0475(14) Uani d . 1
C C8 0.4733(7) 0.7353(7) -0.1443(4) 0.0580(17) Uani d . 1
H H8 0.4064 0.7537 -0.1827 0.070 Uiso calc R 1
C C9 0.4537(6) 0.6185(6) -0.1466(4) 0.0549(16) Uani d . 1
H H9 0.3731 0.5568 -0.1848 0.066 Uiso calc R 1
C C10 0.5570(5) 0.5917(5) -0.0902(4) 0.0446(13) Uani d . 1
H H10 0.5435 0.5106 -0.0924 0.053 Uiso calc R 1
C C11 0.6919(5) 0.7959(5) -0.0297(4) 0.0348(12) Uani d . 1
C C12 0.8119(5) 0.8908(5) 0.0364(4) 0.0399(12) Uani d . 1
C C13 1.0270(6) 0.4551(5) 0.1621(4) 0.0392(13) Uani d . 1
C C14 1.0906(6) 0.4843(5) 0.2708(4) 0.0419(13) Uani d . 1
C C15 1.2034(6) 0.4416(6) 0.2926(5) 0.0593(17) Uani d . 1
H H15 1.2390 0.3933 0.2395 0.071 Uiso calc R 1
C C16 1.2641(8) 0.4703(7) 0.3934(6) 0.077(2) Uani d . 1
H H16 1.3381 0.4393 0.4082 0.093 Uiso calc R 1
C C17 1.2134(8) 0.5445(7) 0.4700(5) 0.071(2) Uani d . 1
C C18 1.1039(8) 0.5896(7) 0.4506(5) 0.079(2) Uani d . 1
H H18 1.0707 0.6403 0.5040 0.095 Uiso calc R 1
C C19 1.0429(7) 0.5589(6) 0.3503(4) 0.0620(18) Uani d . 1
H H19 0.9680 0.5893 0.3363 0.074 Uiso calc R 1
C C20 0.8040(7) 0.7195(6) 0.2531(4) 0.0466(14) Uani d . 1
C C21 0.7613(6) 0.7477(5) 0.3552(4) 0.0465(14) Uani d . 1
C C22 0.6266(7) 0.7039(6) 0.3591(5) 0.0571(16) Uani d . 1
H H22 0.5608 0.6588 0.2988 0.068 Uiso calc R 1
C C23 0.5874(7) 0.7269(7) 0.4536(5) 0.0679(19) Uani d . 1
H H23 0.4956 0.6990 0.4569 0.082 Uiso calc R 1
C C24 0.6868(8) 0.7910(7) 0.5408(5) 0.0650(19) Uani d . 1
C C25 0.8217(8) 0.8375(7) 0.5378(5) 0.075(2) Uani d . 1
H H25 0.8871 0.8834 0.5983 0.090 Uiso calc R 1
C C26 0.8597(7) 0.8159(6) 0.4451(4) 0.0619(18) Uani d . 1
H H26 0.9510 0.8469 0.4424 0.074 Uiso calc R 1
C C27 0.7670(6) 0.3372(5) -0.1008(4) 0.0411(13) Uani d . 1
C C28 0.6523(5) 0.2323(5) -0.1784(4) 0.0384(12) Uani d . 1
C C29 0.5231(5) 0.2043(5) -0.1564(4) 0.0439(13) Uani d . 1
H H29 0.5057 0.2515 -0.0936 0.053 Uiso calc R 1
C C30 0.4200(6) 0.1061(6) -0.2275(5) 0.0521(15) Uani d . 1
H H30 0.3344 0.0840 -0.2112 0.062 Uiso calc R 1
C C31 0.4422(7) 0.0415(6) -0.3211(5) 0.0599(18) Uani d . 1
C C32 0.5699(7) 0.0704(6) -0.3457(5) 0.0656(19) Uani d . 1
H H32 0.5842 0.0266 -0.4106 0.079 Uiso calc R 1
C C33 0.6758(6) 0.1645(6) -0.2735(4) 0.0541(16) Uani d . 1
H H33 0.7631 0.1826 -0.2884 0.065 Uiso calc R 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
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
O5 Dy1 O2 2_765 2_765 79.15(14) yes
O5 Dy1 O6 2_765 . 123.94(15) yes
O2 Dy1 O6 2_765 . 78.48(14) yes
O5 Dy1 O1 2_765 . 75.84(15) yes
O2 Dy1 O1 2_765 . 124.73(13) yes
O6 Dy1 O1 . . 76.23(13) yes
O5 Dy1 O4 2_765 . 131.98(13) yes
O2 Dy1 O4 2_765 . 146.69(12) yes
O6 Dy1 O4 . . 89.13(14) yes
O1 Dy1 O4 . . 80.76(13) yes
O5 Dy1 O3 2_765 . 79.33(14) yes
O2 Dy1 O3 2_765 . 145.14(14) yes
O6 Dy1 O3 . . 136.37(14) yes
O1 Dy1 O3 . . 75.25(13) yes
O4 Dy1 O3 . . 54.20(13) yes
O5 Dy1 N1 2_765 . 85.72(15) yes
O2 Dy1 N1 2_765 . 80.82(14) yes
O6 Dy1 N1 . . 138.98(13) yes
O1 Dy1 N1 . . 143.52(13) yes
O4 Dy1 N1 . . 89.15(14) yes
O3 Dy1 N1 . . 70.51(13) yes
O5 Dy1 N2 2_765 . 139.99(14) yes
O2 Dy1 N2 2_765 . 71.52(13) yes
O6 Dy1 N2 . . 76.39(13) yes
O1 Dy1 N2 . . 143.77(14) yes
O4 Dy1 N2 . . 75.55(12) yes
O3 Dy1 N2 . . 110.53(13) yes
N1 Dy1 N2 . . 63.54(14) yes
C1 N1 C12 . . 117.6(5) ?
C1 N1 Dy1 . . 121.1(4) ?
C12 N1 Dy1 . . 121.4(3) ?
C10 N2 C11 . . 118.0(4) ?
C10 N2 Dy1 . . 124.1(3) ?
C11 N2 Dy1 . . 117.9(3) ?
C13 O1 Dy1 . . 137.1(4) ?
C13 O2 Dy1 . 2_765 138.0(3) ?
C20 O3 Dy1 . . 89.3(3) ?
C20 O4 Dy1 . . 94.4(3) ?
C27 O5 Dy1 . 2_765 160.4(4) ?
C27 O6 Dy1 . . 129.9(3) ?
N1 C1 C2 . . 123.6(6) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 118.9(6) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 119.8(6) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C12 . . 117.1(5) ?
C3 C4 C5 . . 122.7(6) ?
C12 C4 C5 . . 120.1(6) ?
C6 C5 C4 . . 120.6(6) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.3(6) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C8 C7 C11 . . 117.1(5) ?
C8 C7 C6 . . 123.4(5) ?
C11 C7 C6 . . 119.5(6) ?
C9 C8 C7 . . 121.3(5) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 118.6(6) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
N2 C10 C9 . . 123.1(5) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
N2 C11 C7 . . 122.0(5) ?
N2 C11 C12 . . 118.9(4) ?
C7 C11 C12 . . 119.0(5) ?
N1 C12 C4 . . 122.8(5) ?
N1 C12 C11 . . 117.9(5) ?
C4 C12 C11 . . 119.3(5) ?
O1 C13 O2 . . 124.8(5) ?
O1 C13 C14 . . 117.9(5) ?
O2 C13 C14 . . 117.3(5) ?
C19 C14 C15 . . 118.8(5) ?
C19 C14 C13 . . 120.8(5) ?
C15 C14 C13 . . 120.3(5) ?
C14 C15 C16 . . 120.4(6) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C17 C16 C15 . . 118.9(6) ?
C17 C16 H16 . . 120.5 ?
C15 C16 H16 . . 120.5 ?
C16 C17 C18 . . 121.9(6) ?
C16 C17 Cl1 . . 118.3(6) ?
C18 C17 Cl1 . . 119.8(6) ?
C17 C18 C19 . . 118.8(7) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C14 C19 C18 . . 121.2(6) ?
C14 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
O3 C20 O4 . . 121.3(5) ?
O3 C20 C21 . . 119.9(5) ?
O4 C20 C21 . . 118.8(5) ?
O3 C20 Dy1 . . 63.6(3) ?
O4 C20 Dy1 . . 58.2(3) ?
C21 C20 Dy1 . . 170.5(4) ?
C22 C21 C26 . . 120.1(6) ?
C22 C21 C20 . . 120.0(5) ?
C26 C21 C20 . . 119.9(6) ?
C21 C22 C23 . . 120.2(6) ?
C21 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C24 C23 C22 . . 118.6(6) ?
C24 C23 H23 . . 120.7 ?
C22 C23 H23 . . 120.7 ?
C23 C24 C25 . . 121.6(6) ?
C23 C24 Cl2 . . 118.3(6) ?
C25 C24 Cl2 . . 120.1(6) ?
C26 C25 C24 . . 119.6(7) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C25 C26 C21 . . 119.8(6) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
O5 C27 O6 . . 124.5(5) ?
O5 C27 C28 . . 117.3(5) ?
O6 C27 C28 . . 118.2(5) ?
C29 C28 C33 . . 119.7(5) ?
C29 C28 C27 . . 120.5(5) ?
C33 C28 C27 . . 119.8(5) ?
C30 C29 C28 . . 119.8(5) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.4(6) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C30 C31 C32 . . 120.6(6) ?
C30 C31 Cl3 . . 120.1(5) ?
C32 C31 Cl3 . . 119.3(5) ?
C33 C32 C31 . . 119.4(6) ?
C33 C32 H32 . . 120.3 ?
C31 C32 H32 . . 120.3 ?
C32 C33 C28 . . 119.9(6) ?
C32 C33 H33 . . 120.0 ?
C28 C33 H33 . . 120.0 ?
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
Dy1 O5 2_765 2.276(4) yes
Dy1 O2 2_765 2.316(4) yes
Dy1 O6 . 2.320(4) yes
Dy1 O1 . 2.321(4) yes
Dy1 O4 . 2.357(4) yes
Dy1 O3 . 2.476(4) yes
Dy1 N1 . 2.552(4) yes
Dy1 N2 . 2.622(4) yes
N1 C1 . 1.321(7) ?
N1 C12 . 1.355(6) ?
N2 C10 . 1.337(6) ?
N2 C11 . 1.363(6) ?
O1 C13 . 1.252(6) ?
O2 C13 . 1.254(6) ?
O2 Dy1 2_765 2.316(4) ?
O3 C20 . 1.257(7) ?
O4 C20 . 1.272(7) ?
O5 C27 . 1.256(6) ?
O5 Dy1 2_765 2.276(4) ?
O6 C27 . 1.256(6) ?
Cl1 C17 . 1.744(6) ?
Cl2 C24 . 1.745(6) ?
Cl3 C31 . 1.736(6) ?
C1 C2 . 1.390(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.358(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.401(8) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.405(7) ?
C4 C5 . 1.425(8) ?
C5 C6 . 1.340(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.425(8) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.395(8) ?
C7 C11 . 1.415(7) ?
C8 C9 . 1.346(8) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.398(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.431(7) ?
C13 C14 . 1.497(7) ?
C14 C19 . 1.370(8) ?
C14 C15 . 1.381(7) ?
C15 C16 . 1.389(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.360(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.361(9) ?
C18 C19 . 1.379(8) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.510(7) ?
C21 C22 . 1.367(8) ?
C21 C26 . 1.389(8) ?
C22 C23 . 1.398(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.366(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.372(9) ?
C25 C26 . 1.372(8) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.501(7) ?
C28 C29 . 1.378(7) ?
C28 C33 . 1.384(7) ?
C29 C30 . 1.374(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.353(8) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.382(9) ?
C32 C33 . 1.375(8) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
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
C2 H2 Cl2 2_776 0.93 2.73 3.565(7) 150 yes
C9 H9 O4 2_665 0.93 2.51 3.153(9) 127 yes
C10 H10 O6 1_555 0.93 2.47 3.065(7) 122 yes
