#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:16:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216681.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_7216681
loop_
_publ_author_name
'Zhao, Tingting'
'Zhang, Lirong'
'Wang, Dongmei'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Rational design and synthesis of a series of 3D lanthanide metal--organic
 frameworks with different structures driven by reaction conditions
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10181
_journal_paper_doi               10.1039/C4CE00858H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H14 Ce2 K2 N4 O21 S2'
_chemical_formula_sum            'C16 H14 Ce2 K2 N4 O21 S2'
_chemical_formula_weight         1020.87
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_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                102.534(3)
_cell_angle_beta                 109.195(3)
_cell_angle_gamma                112.160(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2471(12)
_cell_length_b                   10.2753(14)
_cell_length_c                   10.915(2)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.15
_cell_volume                     745.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3910
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0384
_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)+(0.0357P)²+0.9104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2378
_reflns_number_total             2690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00858h2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216672--7216683.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        744.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.32934(5) 1.11102(4) 1.06928(4) 0.01783(12) Uani 1 1 d .
K1 K 0.3591(2) 1.41561(18) 0.81665(17) 0.0342(4) Uani 1 1 d D
S1 S 0.8171(3) 1.4152(2) 0.7327(2) 0.0350(4) Uani 1 1 d .
O1 O 0.6540(7) 1.1363(5) 1.0105(5) 0.0332(11) Uani 1 1 d .
O2 O 0.5449(6) 1.2977(5) 0.9941(5) 0.0299(11) Uani 1 1 d .
O3 O 0.9608(6) 1.1078(5) 0.9609(5) 0.0262(10) Uani 1 1 d .
O4 O 1.2259(6) 1.3097(5) 1.0027(5) 0.0257(10) Uani 1 1 d .
O5 O 0.5232(6) 1.3693(5) 1.2839(5) 0.0303(11) Uani 1 1 d .
O6 O 0.2410(6) 1.2011(5) 1.2596(5) 0.0292(11) Uani 1 1 d .
O7 O 0.5284(7) 1.0838(6) 1.2646(5) 0.0402(13) Uani 1 1 d .
O8 O 0.7350(7) 1.0256(7) 1.3941(5) 0.0445(14) Uani 1 1 d .
O9 O 0.1423(7) 0.9937(6) 0.8076(5) 0.0338(11) Uani 1 1 d D
N1 N 0.6770(7) 1.3578(6) 0.8067(6) 0.0279(13) Uani 1 1 d .
N2 N 0.9783(7) 1.3659(6) 0.8051(6) 0.0292(13) Uani 1 1 d .
C1 C 0.7479(8) 1.2926(7) 0.8850(7) 0.0200(13) Uani 1 1 d .
C2 C 0.9210(8) 1.2973(7) 0.8843(7) 0.0201(13) Uani 1 1 d .
C3 C 0.6425(8) 1.2380(6) 0.9692(7) 0.0213(14) Uani 1 1 d .
C4 C 1.0448(9) 1.2348(7) 0.9563(6) 0.0198(13) Uani 1 1 d .
C5 C 0.4221(9) 1.4310(7) 1.4609(7) 0.0253(14) Uani 1 1 d .
H5 H 0.3263 1.3965 1.4908 0.080 Uiso 1 1 calc .
C6 C 0.3956(9) 1.3294(7) 1.3273(7) 0.0236(14) Uani 1 1 d .
C7 C 0.4805(10) 1.0236(8) 1.4484(7) 0.0296(15) Uani 1 1 d .
H7 H 0.3761 1.0440 1.4265 0.080 Uiso 1 1 calc .
C8 C 0.5896(10) 1.0469(8) 1.3641(7) 0.0278(15) Uani 1 1 d .
O10 O 0.1512(10) 1.1959(7) 0.5687(8) 0.076(2) Uani 1 1 d D
O11 O 1.087(3) 1.599(2) 1.639(2) 0.128(6) Uani 0.50 1 d PU
H1A H 0.041(6) 1.213(5) 0.523(4) 0.080 Uiso 1 1 d D
H1B H 0.097(9) 1.105(2) 0.584(3) 0.080 Uiso 1 1 d D
H99 H 0.190(10) 0.990(9) 0.749(6) 0.080 Uiso 1 1 d D
H98 H 0.036(7) 0.912(5) 0.776(8) 0.080 Uiso 1 1 d 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O7 Ce1 O3 89.87(17) . 2_677
O7 Ce1 O9 142.68(17) . .
O3 Ce1 O9 80.06(16) 2_677 .
O7 Ce1 O6 76.36(16) . .
O3 Ce1 O6 72.78(14) 2_677 .
O9 Ce1 O6 132.33(15) . .
O7 Ce1 O2 110.27(16) . .
O3 Ce1 O2 156.84(15) 2_677 .
O9 Ce1 O2 76.96(16) . .
O6 Ce1 O2 121.96(14) . .
O7 Ce1 O1 69.20(17) . 2_677
O3 Ce1 O1 69.36(14) 2_677 2_677
O9 Ce1 O1 73.63(16) . 2_677
O6 Ce1 O1 127.90(14) . 2_677
O2 Ce1 O1 106.33(13) . 2_677
O7 Ce1 O5 71.70(17) . .
O3 Ce1 O5 123.08(14) 2_677 .
O9 Ce1 O5 142.73(16) . .
O6 Ce1 O5 50.86(14) . .
O2 Ce1 O5 75.78(14) . .
O1 Ce1 O5 138.86(15) 2_677 .
O7 Ce1 O4 141.10(17) . 1_455
O3 Ce1 O4 108.62(13) 2_677 1_455
O9 Ce1 O4 75.58(15) . 1_455
O6 Ce1 O4 77.04(14) . 1_455
O2 Ce1 O4 62.74(13) . 1_455
O1 Ce1 O4 149.01(15) 2_677 1_455
O5 Ce1 O4 69.53(14) . 1_455
O7 Ce1 O3 138.63(15) . 1_455
O3 Ce1 O3 61.97(15) 2_677 1_455
O9 Ce1 O3 65.77(14) . 1_455
O6 Ce1 O3 66.98(14) . 1_455
O2 Ce1 O3 105.15(13) . 1_455
O1 Ce1 O3 120.11(14) 2_677 1_455
O5 Ce1 O3 97.70(13) . 1_455
O4 Ce1 O3 46.75(12) 1_455 1_455
O7 Ce1 O1 78.32(15) . .
O3 Ce1 O1 132.64(13) 2_677 .
O9 Ce1 O1 82.47(15) . .
O6 Ce1 O1 143.79(14) . .
O2 Ce1 O1 46.61(12) . .
O1 Ce1 O1 63.53(16) 2_677 .
O5 Ce1 O1 96.58(14) . .
O4 Ce1 O1 108.99(12) 1_455 .
O3 Ce1 O1 143.02(13) 1_455 .
O7 Ce1 C6 71.79(17) . .
O3 Ce1 C6 97.88(17) 2_677 .
O9 Ce1 C6 144.91(16) . .
O6 Ce1 C6 25.44(15) . .
O2 Ce1 C6 99.23(17) . .
O1 Ce1 C6 138.73(16) 2_677 .
O5 Ce1 C6 25.43(15) . .
O4 Ce1 C6 71.95(15) 1_455 .
O3 Ce1 C6 82.21(15) 1_455 .
O1 Ce1 C6 120.50(16) . .
O7 Ce1 C3 96.92(17) . .
O3 Ce1 C3 148.11(15) 2_677 .
O9 Ce1 C3 75.72(16) . .
O6 Ce1 C3 139.10(15) . .
O2 Ce1 C3 23.17(13) . .
O1 Ce1 C3 83.98(15) 2_677 .
O5 Ce1 C3 88.49(15) . .
O4 Ce1 C3 85.17(14) 1_455 .
O3 Ce1 C3 123.25(14) 1_455 .
O1 Ce1 C3 23.82(13) . .
C6 Ce1 C3 113.86(17) . .
O10 K1 O5 93.48(19) . 2_687
O10 K1 O2 105.11(19) . .
O5 K1 O2 135.70(15) 2_687 .
O10 K1 O4 107.99(19) . 1_455
O5 K1 O4 151.41(14) 2_687 1_455
O2 K1 O4 57.11(12) . 1_455
O10 K1 O2 150.19(19) . 2_687
O5 K1 O2 69.95(13) 2_687 2_687
O2 K1 O2 103.90(12) . 2_687
O4 K1 O2 82.38(13) 1_455 2_687
O10 K1 N1 83.5(2) . .
O5 K1 N1 87.98(15) 2_687 .
O2 K1 N1 55.72(14) . .
O4 K1 N1 112.50(14) 1_455 .
O2 K1 N1 119.10(15) 2_687 .
O10 K1 N2 85.2(2) . 1_455
O5 K1 N2 107.67(15) 2_687 1_455
O2 K1 N2 113.59(14) . 1_455
O4 K1 N2 57.38(13) 1_455 1_455
O2 K1 N2 77.11(14) 2_687 1_455
N1 K1 N2 161.19(16) . 1_455
O10 K1 O4 139.43(19) . 2_787
O5 K1 O4 62.12(13) 2_687 2_787
O2 K1 O4 78.50(13) . 2_787
O4 K1 O4 107.41(11) 1_455 2_787
O2 K1 O4 54.38(12) 2_687 2_787
N1 K1 O4 64.99(14) . 2_787
N2 K1 O4 131.35(15) 1_455 2_787
O10 K1 K1 156.39(18) . 2_687
O5 K1 K1 107.51(12) 2_687 2_687
O2 K1 K1 52.08(10) . 2_687
O4 K1 K1 56.81(10) 1_455 2_687
O2 K1 K1 51.82(10) 2_687 2_687
N1 K1 K1 86.51(13) . 2_687
N2 K1 K1 98.21(13) 1_455 2_687
O4 K1 K1 50.60(9) 2_787 2_687
O10 K1 Ce1 129.71(17) . 2_687
O5 K1 Ce1 36.45(9) 2_687 2_687
O2 K1 Ce1 115.68(11) . 2_687
O4 K1 Ce1 118.23(10) 1_455 2_687
O2 K1 Ce1 36.72(9) 2_687 2_687
N1 K1 Ce1 95.73(11) . 2_687
N2 K1 Ce1 103.06(11) 1_455 2_687
O4 K1 Ce1 38.80(8) 2_787 2_687
K1 K1 Ce1 72.51(5) 2_687 2_687
O10 K1 Ce1 96.56(17) . .
O5 K1 Ce1 164.96(11) 2_687 .
O2 K1 Ce1 30.06(9) . .
O4 K1 Ce1 31.74(8) 1_455 .
O2 K1 Ce1 105.20(10) 2_687 .
N1 K1 Ce1 82.08(11) . .
N2 K1 Ce1 84.38(11) 1_455 .
O4 K1 Ce1 103.25(9) 2_787 .
K1 K1 Ce1 60.81(4) 2_687 .
Ce1 K1 Ce1 133.32(4) 2_687 .
O10 K1 H1A 18.7(5) . .
O5 K1 H1A 86.8(13) 2_687 .
O2 K1 H1A 121.2(8) . .
O4 K1 H1A 107.5(15) 1_455 .
O2 K1 H1A 131.9(5) 2_687 .
N1 K1 H1A 100.7(8) . .
N2 K1 H1A 70.7(11) 1_455 .
O4 K1 H1A 145.1(15) 2_787 .
K1 K1 H1A 164.3(15) 2_687 .
Ce1 K1 H1A 120.0(11) 2_687 .
Ce1 K1 H1A 106.0(13) . .
O10 K1 H1B 17.8(5) . .
O5 K1 H1B 111.3(6) 2_687 .
O2 K1 H1B 91.1(9) . .
O4 K1 H1B 91.3(8) 1_455 .
O2 K1 H1B 156.6(14) 2_687 .
N1 K1 H1B 84.1(14) . .
N2 K1 H1B 80.5(14) 1_455 .
O4 K1 H1B 148.0(14) 2_787 .
K1 K1 H1B 139.6(6) 2_687 .
Ce1 K1 H1B 147.5(5) 2_687 .
Ce1 K1 H1B 79.0(5) . .
H1A K1 H1B 30.1(4) . .
N2 S1 N1 98.4(3) . .
C3 O1 Ce1 140.6(4) . 2_677
C3 O1 Ce1 87.0(4) . .
Ce1 O1 Ce1 116.47(16) 2_677 .
C3 O2 Ce1 102.4(4) . .
C3 O2 K1 124.3(4) . .
Ce1 O2 K1 116.32(15) . .
C3 O2 K1 134.4(4) . 2_687
Ce1 O2 K1 101.75(15) . 2_687
K1 O2 K1 76.10(12) . 2_687
C4 O3 Ce1 152.4(4) . 2_677
C4 O3 Ce1 89.5(3) . 1_655
Ce1 O3 Ce1 118.03(15) 2_677 1_655
C4 O4 Ce1 100.1(3) . 1_655
C4 O4 K1 116.1(4) . 1_655
Ce1 O4 K1 113.87(15) 1_655 1_655
C4 O4 K1 157.3(4) . 2_787
Ce1 O4 K1 94.42(12) 1_655 2_787
K1 O4 K1 72.59(11) 1_655 2_787
C6 O5 Ce1 92.4(4) . .
C6 O5 K1 132.5(4) . 2_687
Ce1 O5 K1 105.72(16) . 2_687
C6 O6 Ce1 95.5(4) . .
C8 O7 Ce1 164.8(5) . .
Ce1 O9 H99 127(5) . .
Ce1 O9 H98 114(5) . .
H99 O9 H98 109.6(19) . .
C1 N1 S1 107.5(4) . .
C1 N1 K1 121.4(4) . .
S1 N1 K1 130.5(3) . .
C2 N2 S1 107.2(4) . .
C2 N2 K1 116.9(4) . 1_655
S1 N2 K1 135.7(3) . 1_655
N1 C1 C2 113.3(5) . .
N1 C1 C3 115.6(5) . .
C2 C1 C3 130.8(5) . .
N2 C2 C1 113.4(5) . .
N2 C2 C4 116.3(5) . .
C1 C2 C4 130.3(5) . .
O2 C3 O1 122.0(6) . .
O2 C3 C1 117.4(5) . .
O1 C3 C1 120.5(5) . .
O2 C3 Ce1 54.4(3) . .
O1 C3 Ce1 69.2(3) . .
C1 C3 Ce1 164.1(4) . .
O4 C4 O3 123.3(5) . .
O4 C4 C2 118.0(5) . .
O3 C4 C2 118.6(5) . .
C5 C5 C6 122.4(8) 2_688 .
C5 C5 H5 118.8 2_688 .
C6 C5 H5 118.8 . .
O5 C6 O6 121.2(6) . .
O5 C6 C5 121.3(6) . .
O6 C6 C5 117.6(6) . .
O5 C6 Ce1 62.2(3) . .
O6 C6 Ce1 59.0(3) . .
C5 C6 Ce1 175.8(5) . .
C7 C7 C8 125.2(8) 2_678 .
C7 C7 H7 117.4 2_678 .
C8 C7 H7 117.4 . .
O7 C8 O8 123.3(6) . .
O7 C8 C7 117.7(6) . .
O8 C8 C7 119.0(6) . .
K1 O10 H1A 103.9(16) . .
K1 O10 H1B 105.9(17) . .
H1A O10 H1B 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O7 2.371(4) .
Ce1 O3 2.448(4) 2_677
Ce1 O9 2.489(5) .
Ce1 O6 2.524(4) .
Ce1 O2 2.566(4) .
Ce1 O1 2.573(4) 2_677
Ce1 O5 2.593(4) .
Ce1 O4 2.640(4) 1_455
Ce1 O3 2.860(4) 1_455
Ce1 O1 2.886(4) .
Ce1 C6 2.930(6) .
Ce1 C3 3.082(6) .
K1 O10 2.596(7) .
K1 O5 2.677(5) 2_687
K1 O2 2.835(5) .
K1 O4 2.835(5) 1_455
K1 O2 2.845(5) 2_687
K1 N1 2.928(5) .
K1 N2 2.940(5) 1_455
K1 O4 3.071(5) 2_787
K1 K1 3.501(3) 2_687
K1 Ce1 4.2012(17) 2_687
K1 H1A 2.99(2) .
K1 H1B 3.00(2) .
S1 N2 1.625(5) .
S1 N1 1.625(6) .
O1 C3 1.246(7) .
O1 Ce1 2.573(4) 2_677
O2 C3 1.242(7) .
O2 K1 2.845(5) 2_687
O3 C4 1.246(7) .
O3 Ce1 2.448(4) 2_677
O3 Ce1 2.860(4) 1_655
O4 C4 1.244(7) .
O4 Ce1 2.640(4) 1_655
O4 K1 2.835(5) 1_655
O4 K1 3.071(4) 2_787
O5 C6 1.259(8) .
O5 K1 2.677(5) 2_687
O6 C6 1.265(8) .
O7 C8 1.241(8) .
O8 C8 1.250(7) .
O9 H99 0.851(10) .
O9 H98 0.848(10) .
N1 C1 1.318(7) .
N2 C2 1.323(8) .
N2 K1 2.940(5) 1_655
C1 C2 1.412(8) .
C1 C3 1.516(8) .
C2 C4 1.503(8) .
C5 C5 1.330(13) 2_688
C5 C6 1.490(9) .
C5 H5 0.9300 .
C7 C7 1.313(13) 2_678
C7 C8 1.480(9) .
C7 H7 0.9300 .
O10 H1A 0.99(2) .
O10 H1B 0.95(2) .
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
O10 H1A O8 0.99(2) 2.21(5) 2.863(8) 123(4) 1_454
O10 H1B O8 0.95(2) 2.25(6) 2.826(9) 118(5) 2_677
