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#$Date: 2022-12-13 09:57:35 +0200 (Tue, 13 Dec 2022) $
#$Revision: 279855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106380
loop_
_publ_author_name
'Jinli, Liu'
'Peiling, Zhang'
_publ_section_title
;
 Crystal structure of
 diaqua-(N-(1-(pyrazin-2-yl)ethylidene)pyridin-1-ium-4-carbohydrazonate-κ3
 N,N′,O)-tris[nitrato-κ2 O,O′)lanthanum(III), C12H15N8O12La
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1011
_journal_page_last               1012
_journal_paper_doi               10.1515/ncrs-2018-0134
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C12 H15 La N8 O12'
_chemical_formula_sum            'C12 H15 La N8 O12'
_chemical_formula_weight         602.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.5410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3267(7)
_cell_length_b                   28.348(2)
_cell_length_c                   9.1097(8)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     2050.3(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10367
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0215P)²+1.2538P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3194
_reflns_number_total             3601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0134_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106380
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.86828(2) 0.15301(2) 0.79298(2) 0.02360(7) Uani 1 1 d . . . . .
C1 C 1.2067(4) 0.21208(12) 1.0869(4) 0.0373(8) Uani 1 1 d . . . . .
H1 H 1.1920 0.2332 1.0058 0.045 Uiso 1 1 calc R U . . .
C2 C 1.3175(4) 0.22363(13) 1.2289(4) 0.0438(9) Uani 1 1 d . . . . .
H2 H 1.3731 0.2525 1.2410 0.053 Uiso 1 1 calc R U . . .
C3 C 1.2594(5) 0.15434(13) 1.3231(4) 0.0449(9) Uani 1 1 d . . . . .
H3 H 1.2761 0.1333 1.4046 0.054 Uiso 1 1 calc R U . . .
C4 C 1.1461(4) 0.14220(12) 1.1830(3) 0.0314(7) Uani 1 1 d . . . . .
C5 C 1.0495(4) 0.09800(11) 1.1610(3) 0.0302(7) Uani 1 1 d . . . . .
C6 C 1.0770(5) 0.06339(13) 1.2909(4) 0.0449(9) Uani 1 1 d . . . . .
H6A H 1.1955 0.0581 1.3360 0.067 Uiso 1 1 calc R U . . .
H6B H 1.0224 0.0341 1.2523 0.067 Uiso 1 1 calc R U . . .
H6C H 1.0307 0.0758 1.3674 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7456(4) 0.04803(10) 0.8674(4) 0.0298(7) Uani 1 1 d . . . . .
C8 C 0.6317(4) 0.00601(11) 0.8394(4) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.6575(4) -0.03089(11) 0.9439(4) 0.0392(8) Uani 1 1 d . . . . .
H9 H 0.7484 -0.0303 1.0333 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5485(5) -0.06815(12) 0.9147(5) 0.0466(9) Uani 1 1 d . . . . .
H10 H 0.5642 -0.0928 0.9850 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3920(5) -0.03459(13) 0.6817(5) 0.0560(10) Uani 1 1 d . . . . .
H11 H 0.3013 -0.0366 0.5924 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4968(5) 0.00377(12) 0.7069(4) 0.0456(9) Uani 1 1 d . . . . .
H12 H 0.4772 0.0281 0.6352 0.055 Uiso 1 1 calc R U . . .
N1 N 1.1206(3) 0.17200(9) 1.0620(3) 0.0313(6) Uani 1 1 d . . . . .
N2 N 1.3462(4) 0.19471(11) 1.3475(3) 0.0494(8) Uani 1 1 d . . . . .
N3 N 0.9415(3) 0.09231(8) 1.0270(3) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.8467(3) 0.05117(9) 1.0083(3) 0.0327(6) Uani 1 1 d . . . . .
N5 N 0.4214(4) -0.06923(12) 0.7871(4) 0.0510(9) Uani 1 1 d . . . . .
N6 N 1.1969(3) 0.12365(11) 0.7267(3) 0.0392(7) Uani 1 1 d . . . . .
N7 N 0.8166(4) 0.15276(9) 0.4318(3) 0.0352(6) Uani 1 1 d . . . . .
N8 N 0.6465(4) 0.18546(11) 0.9964(3) 0.0389(7) Uani 1 1 d . . . . .
O1 O 0.7315(3) 0.07597(7) 0.7553(2) 0.0357(5) Uani 1 1 d . . . . .
O2 O 1.1533(3) 0.16562(10) 0.7161(3) 0.0565(7) Uani 1 1 d . . . . .
O3 O 1.1149(3) 0.09569(9) 0.7833(3) 0.0540(7) Uani 1 1 d . . . . .
O4 O 1.3147(3) 0.10959(10) 0.6829(3) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.8429(4) 0.19200(8) 0.4934(3) 0.0562(7) Uani 1 1 d . . . . .
O6 O 0.8133(4) 0.11807(9) 0.5121(3) 0.0545(7) Uani 1 1 d . . . . .
O7 O 0.7957(4) 0.14813(8) 0.2917(3) 0.0517(7) Uani 1 1 d . . . . .
O8 O 0.7794(3) 0.20594(8) 0.9930(3) 0.0445(6) Uani 1 1 d . . . . .
O9 O 0.6243(3) 0.14498(8) 0.9423(3) 0.0479(6) Uani 1 1 d . . . . .
O10 O 0.5469(4) 0.20499(13) 1.0501(4) 0.0851(11) Uani 1 1 d . . . . .
O11 O 0.9116(3) 0.24303(7) 0.7732(2) 0.0389(5) Uani 1 1 d . . . . .
H11A H 0.8717 0.2517 0.6795 0.058 Uiso 1 1 d R U . . .
H11B H 0.8852 0.2601 0.8583 0.058 Uiso 1 1 d R U . . .
O12 O 0.5670(3) 0.17786(10) 0.6498(3) 0.0494(6) Uani 1 1 d . . . . .
H12A H 0.5137 0.1552 0.5911 0.074 Uiso 1 1 d R U . . .
H12B H 0.5685 0.2022 0.5927 0.074 Uiso 1 1 d R U . . .
H5 H 0.353(6) -0.0913(17) 0.763(5) 0.079(16) Uiso 1 1 d . . . . .
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'
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'
La La -0.2871 2.4523 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 La1 O12 80.20(8) . .
O1 La1 O11 160.21(7) . .
O12 La1 O11 80.14(8) . .
O1 La1 O8 113.02(7) . .
O12 La1 O8 76.03(8) . .
O11 La1 O8 63.95(7) . .
O1 La1 O3 77.25(8) . .
O12 La1 O3 143.79(9) . .
O11 La1 O3 118.53(8) . .
O8 La1 O3 139.23(8) . .
O1 La1 O6 65.94(7) . .
O12 La1 O6 75.69(9) . .
O11 La1 O6 106.73(7) . .
O8 La1 O6 151.39(9) . .
O3 La1 O6 69.37(9) . .
O1 La1 N3 61.24(7) . .
O12 La1 N3 122.68(8) . .
O11 La1 N3 133.54(7) . .
O8 La1 N3 81.87(8) . .
O3 La1 N3 68.68(8) . .
O6 La1 N3 117.54(7) . .
O1 La1 O2 119.55(8) . .
O12 La1 O2 129.63(8) . .
O11 La1 O2 72.48(8) . .
O8 La1 O2 123.90(8) . .
O3 La1 O2 46.99(8) . .
O6 La1 O2 73.02(9) . .
N3 La1 O2 106.66(8) . .
O1 La1 N1 119.89(7) . .
O12 La1 N1 140.19(8) . .
O11 La1 N1 77.57(7) . .
O8 La1 N1 64.62(8) . .
O3 La1 N1 76.00(8) . .
O6 La1 N1 142.57(8) . .
N3 La1 N1 59.04(8) . .
O2 La1 N1 73.15(8) . .
O1 La1 O9 67.39(7) . .
O12 La1 O9 61.39(8) . .
O11 La1 O9 104.65(7) . .
O8 La1 O9 46.15(7) . .
O3 La1 O9 131.12(8) . .
O6 La1 O9 120.24(8) . .
N3 La1 O9 65.13(8) . .
O2 La1 O9 166.27(8) . .
N1 La1 O9 93.13(7) . .
O1 La1 O5 108.12(7) . .
O12 La1 O5 68.38(8) . .
O11 La1 O5 61.98(7) . .
O8 La1 O5 118.65(7) . .
O3 La1 O5 92.29(8) . .
O6 La1 O5 44.76(7) . .
N3 La1 O5 159.39(8) . .
O2 La1 O5 61.54(9) . .
N1 La1 O5 125.68(8) . .
O9 La1 O5 129.65(8) . .
N1 C1 C2 122.4(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
N2 C2 C1 121.6(3) . .
N2 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
N2 C3 C4 123.5(3) . .
N2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
N1 C4 C3 119.5(3) . .
N1 C4 C5 118.4(3) . .
C3 C4 C5 122.1(3) . .
N3 C5 C4 115.6(3) . .
N3 C5 C6 124.2(3) . .
C4 C5 C6 120.2(3) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 C7 N4 128.5(3) . .
O1 C7 C8 117.3(3) . .
N4 C7 C8 114.1(3) . .
C12 C8 C9 118.8(3) . .
C12 C8 C7 119.5(3) . .
C9 C8 C7 121.6(3) . .
C10 C9 C8 119.6(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N5 C10 C9 120.1(4) . .
N5 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
N5 C11 C12 119.4(4) . .
N5 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C8 119.5(4) . .
C11 C12 H12 120.2 . .
C8 C12 H12 120.2 . .
C1 N1 C4 116.8(3) . .
C1 N1 La1 123.2(2) . .
C4 N1 La1 119.5(2) . .
C2 N2 C3 116.1(3) . .
C5 N3 N4 115.4(2) . .
C5 N3 La1 127.1(2) . .
N4 N3 La1 117.36(17) . .
C7 N4 N3 110.5(2) . .
C10 N5 C11 122.6(3) . .
C10 N5 H5 124(3) . .
C11 N5 H5 114(3) . .
O4 N6 O2 121.9(3) . .
O4 N6 O3 120.9(3) . .
O2 N6 O3 117.1(3) . .
O6 N7 O5 118.9(3) . .
O6 N7 O7 120.3(3) . .
O5 N7 O7 120.8(3) . .
O10 N8 O9 122.9(3) . .
O10 N8 O8 120.8(3) . .
O9 N8 O8 116.4(3) . .
C7 O1 La1 121.28(19) . .
N6 O2 La1 96.48(19) . .
N6 O3 La1 98.63(19) . .
N7 O5 La1 92.11(18) . .
N7 O6 La1 104.27(18) . .
N8 O8 La1 100.77(18) . .
N8 O9 La1 94.31(18) . .
La1 O11 H11A 109.3 . .
La1 O11 H11B 110.9 . .
H11A O11 H11B 122.1 . .
La1 O12 H12A 110.6 . .
La1 O12 H12B 109.6 . .
H12A O12 H12B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.439(2) .
La1 O12 2.553(2) .
La1 O11 2.591(2) .
La1 O8 2.633(2) .
La1 O3 2.641(2) .
La1 O6 2.652(2) .
La1 N3 2.663(2) .
La1 O2 2.693(3) .
La1 N1 2.758(3) .
La1 O9 2.775(3) .
La1 O5 2.893(3) .
C1 N1 1.326(4) .
C1 C2 1.383(5) .
C1 H1 0.9300 .
C2 N2 1.320(5) .
C2 H2 0.9300 .
C3 N2 1.336(4) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 N1 1.353(4) .
C4 C5 1.470(4) .
C5 N3 1.290(4) .
C5 C6 1.500(4) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 O1 1.270(3) .
C7 N4 1.309(4) .
C7 C8 1.495(4) .
C8 C12 1.381(5) .
C8 C9 1.387(4) .
C9 C10 1.365(5) .
C9 H9 0.9300 .
C10 N5 1.316(5) .
C10 H10 0.9300 .
C11 N5 1.343(5) .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
N3 N4 1.390(3) .
N5 H5 0.83(5) .
N6 O4 1.232(3) .
N6 O2 1.239(4) .
N6 O3 1.254(4) .
N7 O6 1.230(3) .
N7 O5 1.235(3) .
N7 O7 1.242(3) .
N8 O10 1.215(4) .
N8 O9 1.241(3) .
N8 O8 1.259(3) .
O11 H11A 0.8537 .
O11 H11B 0.9926 .
O12 H12A 0.8669 .
O12 H12B 0.8662 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O7 0.83(5) 2.00(5) 2.829(4) 175(5) 3_656
N5 H5 O6 0.83(5) 2.59(4) 3.155(4) 127(4) 3_656
N5 H5 N7 0.83(5) 2.58(5) 3.336(4) 151(4) 3_656
O12 H12B N2 0.87 2.44 2.853(4) 109.6 1_454
O12 H12A O4 0.87 2.44 2.938(4) 117.1 1_455
O11 H11B O5 0.99 1.94 2.904(3) 164.5 4_566
O11 H11B N7 0.99 2.67 3.483(3) 139.6 4_566
O11 H11A O8 0.85 2.03 2.851(3) 160.1 4_565
O11 H11A O5 0.85 2.35 2.835(3) 116.0 .
C11 H11 O6 0.93 2.57 3.134(4) 119.6 3_656
C10 H10 O9 0.93 2.39 3.105(4) 133.5 3_657
C9 H9 O3 0.93 2.53 3.210(4) 130.6 3_757
C3 H3 O4 0.93 2.55 3.414(5) 155.2 1_556
C1 H1 O11 0.93 2.65 3.277(4) 125.1 .
O12 H12B N2 0.87 2.44 2.853(4) 109.6 1_454
O12 H12A O4 0.87 2.44 2.938(4) 117.1 1_455
O11 H11B O5 0.99 1.94 2.904(3) 164.5 4_566
O11 H11B N7 0.99 2.67 3.483(3) 139.6 4_566
O11 H11A O8 0.85 2.03 2.851(3) 160.1 4_565
O11 H11A O5 0.85 2.35 2.835(3) 116.0 .
C11 H11 O6 0.93 2.57 3.134(4) 119.6 3_656
C10 H10 O9 0.93 2.39 3.105(4) 133.5 3_657
C9 H9 O3 0.93 2.53 3.210(4) 130.6 3_757
C3 H3 O4 0.93 2.55 3.414(5) 155.2 1_556
C1 H1 O11 0.93 2.65 3.277(4) 125.1 .
O12 H12B N2 0.87 2.44 2.853(4) 109.6 1_454
C1 H1 O11 0.93 2.65 3.277(4) 125.1 .
C3 H3 O4 0.93 2.55 3.414(5) 155.2 1_556
C9 H9 O3 0.93 2.53 3.210(4) 130.6 3_757
C10 H10 O9 0.93 2.39 3.105(4) 133.5 3_657
C11 H11 O6 0.93 2.57 3.134(4) 119.6 3_656
O11 H11A O5 0.85 2.35 2.835(3) 116.0 .
O11 H11A O8 0.85 2.03 2.851(3) 160.1 4_565
O11 H11B N7 0.99 2.67 3.483(3) 139.6 4_566
O11 H11B O5 0.99 1.94 2.904(3) 164.5 4_566
O12 H12A O4 0.87 2.44 2.938(4) 117.1 1_455
O12 H12B O10 0.87 2.66 3.434(4) 149.7 4_565
C1 H1 O11 0.93 2.65 3.277(4) 125.1 .
C3 H3 O4 0.93 2.55 3.414(5) 155.2 1_556
C9 H9 O3 0.93 2.53 3.210(4) 130.6 3_757
C10 H10 O9 0.93 2.39 3.105(4) 133.5 3_657
C11 H11 O6 0.93 2.57 3.134(4) 119.6 3_656
O11 H11A O5 0.85 2.35 2.835(3) 116.0 .
O11 H11A O8 0.85 2.03 2.851(3) 160.1 4_565
O11 H11B N7 0.99 2.67 3.483(3) 139.6 4_566
O11 H11B O5 0.99 1.94 2.904(3) 164.5 4_566
O12 H12A O4 0.87 2.44 2.938(4) 117.1 1_455
O12 H12B N2 0.87 2.44 2.853(4) 109.6 1_454
C1 H1 O11 0.93 2.65 3.277(4) 125.1 .
C3 H3 O4 0.93 2.55 3.414(5) 155.2 1_556
C9 H9 O3 0.93 2.53 3.210(4) 130.6 3_757
C10 H10 O9 0.93 2.39 3.105(4) 133.5 3_657
C11 H11 O6 0.93 2.57 3.134(4) 119.6 3_656
O11 H11A O5 0.85 2.35 2.835(3) 116.0 .
O11 H11A O8 0.85 2.03 2.851(3) 160.1 4_565
O11 H11B N7 0.99 2.67 3.483(3) 139.6 4_566
O11 H11B O5 0.99 1.94 2.904(3) 164.5 4_566
O12 H12A O4 0.87 2.44 2.938(4) 117.1 1_455
O12 H12B N2 0.87 2.44 2.853(4) 109.6 1_454
