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#$Date: 2020-10-06 11:01:38 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240040.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_7240040
loop_
_publ_author_name
'Quarez, Éric'
'Jouhara, Alia'
'Grolleau, Stéphane'
'Dolhem, Franck'
'Dupré, Nicolas'
'Poizot, Philippe'
_publ_section_title
;
 From partial to complete neutralization of 2,5-dihydroxyterephthalic acid
 in the Li--Na system: crystal chemistry and electrochemical behavior of
 Na2Li2C8H2O6vs. Li
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1653
_journal_page_last               1663
_journal_paper_doi               10.1039/C9CE01674K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C8 H12 Na2 O10'
_chemical_formula_sum            'C8 H12 Na2 O10'
_chemical_formula_weight         314.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                100.611(6)
_cell_angle_beta                 90.051(12)
_cell_angle_gamma                101.428(11)
_cell_formula_units_Z            4
_cell_length_a                   7.3226(11)
_cell_length_b                   9.2359(5)
_cell_length_c                   18.444(2)
_cell_measurement_reflns_used    18849
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.1
_cell_volume                     1200.8(2)
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.499
_diffrn_reflns_theta_min         1.124
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9293
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0555
_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)+(0.0561P)²+0.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4397
_reflns_number_total             7947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01674k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7240037--7240040.cif.'
_cod_original_cell_volume        1200.9(2)
_cod_database_code               7240040
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_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_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
Na1A Na 0.54425(12) -0.16398(10) 0.36871(5) 0.0245(2) Uani 1 1 d . . . . .
Na2A Na 0.04610(12) -0.15606(10) 0.37125(5) 0.0257(2) Uani 1 1 d . . . . .
O2A O 0.2704(2) 0.76415(17) 0.44763(8) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.320(5) 0.834(4) 0.4818(19) 0.054(10) Uiso 1 1 d . . . . .
O5A O 0.2337(2) 0.24072(17) 0.55703(8) 0.0248(3) Uani 1 1 d . . . . .
H5A H 0.195(5) 0.169(4) 0.518(2) 0.062(10) Uiso 1 1 d . . . . .
O11A O 0.4147(2) 0.90699(17) 0.56850(8) 0.0286(4) Uani 1 1 d . . . . .
O12A O 0.4820(2) 0.79304(17) 0.65823(8) 0.0279(4) Uani 1 1 d . . . . .
O41A O 0.0306(3) 0.21231(17) 0.34604(8) 0.0319(4) Uani 1 1 d . . . . .
O42A O 0.0970(2) 0.09818(17) 0.43570(8) 0.0290(4) Uani 1 1 d . . . . .
C1A C 0.3294(3) 0.6412(2) 0.54771(10) 0.0176(4) Uani 1 1 d . . . . .
C2A C 0.2622(3) 0.6357(2) 0.47552(11) 0.0184(4) Uani 1 1 d . . . . .
C3A C 0.1868(3) 0.4980(2) 0.43138(11) 0.0194(4) Uani 1 1 d . . . . .
H3A H 0.142666 0.494789 0.383705 0.023 Uiso 1 1 calc R U . . .
C4A C 0.1764(3) 0.3645(2) 0.45743(10) 0.0176(4) Uani 1 1 d . . . . .
C5A C 0.2429(3) 0.3707(2) 0.52980(11) 0.0178(4) Uani 1 1 d . . . . .
C6A C 0.3181(3) 0.5076(2) 0.57383(11) 0.0198(4) Uani 1 1 d . . . . .
H6A H 0.361689 0.510578 0.621568 0.024 Uiso 1 1 calc R U . . .
C11A C 0.4145(3) 0.7898(2) 0.59513(11) 0.0203(4) Uani 1 1 d . . . . .
C41A C 0.0954(3) 0.2157(2) 0.40925(11) 0.0209(4) Uani 1 1 d . . . . .
O1A O 0.3100(2) -0.0882(2) 0.30342(10) 0.0273(4) Uani 1 1 d . . . . .
O3A O -0.0490(3) -0.3536(2) 0.26261(11) 0.0364(4) Uani 1 1 d . . . . .
O4A O 0.5601(3) -0.3573(2) 0.26486(10) 0.0383(5) Uani 1 1 d . . . . .
O6A O -0.1915(2) -0.0666(2) 0.30720(10) 0.0260(4) Uani 1 1 d . . . . .
H11A H 0.302(4) -0.114(4) 0.2603(19) 0.045(9) Uiso 1 1 d . . . . .
H12A H 0.356(4) -0.001(4) 0.3102(18) 0.044(9) Uiso 1 1 d . . . . .
H31A H 0.004(5) -0.314(4) 0.223(2) 0.067(11) Uiso 1 1 d . . . . .
H32A H -0.169(6) -0.353(4) 0.262(2) 0.088(14) Uiso 1 1 d . . . . .
H41A H 0.495(5) -0.453(4) 0.256(2) 0.073(11) Uiso 1 1 d . . . . .
H42A H 0.554(5) -0.320(4) 0.225(2) 0.057(10) Uiso 1 1 d . . . . .
H61A H -0.201(4) -0.083(3) 0.2645(18) 0.034(8) Uiso 1 1 d . . . . .
H62A H -0.139(5) 0.019(4) 0.3190(18) 0.050(10) Uiso 1 1 d . . . . .
Na1B Na 0.62750(12) -0.15512(10) 0.87132(5) 0.0252(2) Uani 1 1 d . . . . .
Na2B Na 0.12157(12) -0.16472(9) 0.86843(5) 0.0242(2) Uani 1 1 d . . . . .
O2B O 0.3615(2) 0.75506(17) 0.94587(8) 0.0245(3) Uani 1 1 d . . . . .
H2B H 0.358(5) 0.824(4) 0.9826(19) 0.051(9) Uiso 1 1 d . . . . .
O5B O 0.1364(2) 0.23107(17) 1.05478(8) 0.0235(3) Uani 1 1 d . . . . .
H5B H 0.144(5) 0.162(4) 1.0192(19) 0.053(10) Uiso 1 1 d . . . . .
O11B O 0.2943(2) 0.89705(17) 1.06803(9) 0.0292(4) Uani 1 1 d . . . . .
O12B O 0.1684(2) 0.78086(17) 1.15693(8) 0.0287(4) Uani 1 1 d . . . . .
O41B O 0.3298(2) 0.20102(17) 0.84441(8) 0.0292(4) Uani 1 1 d . . . . .
O42B O 0.2070(2) 0.08887(16) 0.93472(8) 0.0282(4) Uani 1 1 d . . . . .
C1B C 0.2419(3) 0.6311(2) 1.04561(10) 0.0180(4) Uani 1 1 d . . . . .
C2B C 0.3062(3) 0.6256(2) 0.97355(11) 0.0179(4) Uani 1 1 d . . . . .
C3B C 0.3125(3) 0.4879(2) 0.92920(11) 0.0194(4) Uani 1 1 d . . . . .
H3B H 0.354216 0.485042 0.881451 0.023 Uiso 1 1 calc R U . . .
C4B C 0.2573(3) 0.3545(2) 0.95507(10) 0.0175(4) Uani 1 1 d . . . . .
C5B C 0.1929(3) 0.3603(2) 1.02726(11) 0.0181(4) Uani 1 1 d . . . . .
C6B C 0.1861(3) 0.4979(2) 1.07156(11) 0.0192(4) Uani 1 1 d . . . . .
H6B H 0.143747 0.500843 1.119218 0.023 Uiso 1 1 calc R U . . .
C11B C 0.2338(3) 0.7796(2) 1.09395(11) 0.0204(4) Uani 1 1 d . . . . .
C41B C 0.2655(3) 0.2055(2) 0.90765(11) 0.0204(4) Uani 1 1 d . . . . .
O1B O 0.3964(2) -0.0895(2) 0.80477(10) 0.0264(4) Uani 1 1 d . . . . .
O3B O 0.0096(3) -0.3585(2) 0.76574(10) 0.0380(5) Uani 1 1 d . . . . .
O4B O 0.6215(3) -0.3536(2) 0.76241(11) 0.0356(4) Uani 1 1 d . . . . .
O6B O -0.0929(2) -0.0654(2) 0.80578(10) 0.0259(3) Uani 1 1 d . . . . .
H11B H 0.407(4) -0.111(4) 0.7630(19) 0.043(9) Uiso 1 1 d . . . . .
H12B H 0.398(5) -0.004(4) 0.8137(18) 0.045(10) Uiso 1 1 d . . . . .
H31B H 0.030(5) -0.456(5) 0.754(2) 0.078(12) Uiso 1 1 d . . . . .
H32B H 0.031(5) -0.327(4) 0.724(2) 0.060(10) Uiso 1 1 d . . . . .
H41B H 0.743(6) -0.362(5) 0.762(2) 0.097(15) Uiso 1 1 d . . . . .
H42B H 0.589(5) -0.316(4) 0.725(2) 0.069(12) Uiso 1 1 d . . . . .
H61B H -0.098(4) -0.083(3) 0.7629(18) 0.038(8) Uiso 1 1 d . . . . .
H62B H -0.100(5) 0.024(4) 0.8153(19) 0.057(10) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O6A Na1A O1A 99.67(7) 1_655 . ?
O6A Na1A O4A 75.51(7) 1_655 . ?
O1A Na1A O4A 89.16(8) . . ?
O6A Na1A O11A 82.46(7) 1_655 2_666 ?
O1A Na1A O11A 81.00(7) . 2_666 ?
O4A Na1A O11A 154.00(7) . 2_666 ?
O6A Na1A O5A 84.32(6) 1_655 2_656 ?
O1A Na1A O5A 175.57(7) . 2_656 ?
O4A Na1A O5A 93.72(7) . 2_656 ?
O11A Na1A O5A 97.71(6) 2_666 2_656 ?
O6A Na1A O2A 172.23(7) 1_655 1_545 ?
O1A Na1A O2A 81.04(6) . 1_545 ?
O4A Na1A O2A 112.26(7) . 1_545 ?
O11A Na1A O2A 90.03(6) 2_666 1_545 ?
O5A Na1A O2A 94.74(6) 2_656 1_545 ?
O6A Na1A Na2A 41.46(5) 1_655 1_655 ?
O1A Na1A Na2A 141.07(5) . 1_655 ?
O4A Na1A Na2A 79.76(6) . 1_655 ?
O11A Na1A Na2A 92.86(5) 2_666 1_655 ?
O5A Na1A Na2A 43.03(4) 2_656 1_655 ?
O2A Na1A Na2A 137.67(4) 1_545 1_655 ?
O6A Na1A Na2A 138.19(5) 1_655 . ?
O1A Na1A Na2A 38.87(4) . . ?
O4A Na1A Na2A 102.57(6) . . ?
O11A Na1A Na2A 84.73(5) 2_666 . ?
O5A Na1A Na2A 136.93(5) 2_656 . ?
O2A Na1A Na2A 42.19(4) 1_545 . ?
Na2A Na1A Na2A 177.56(4) 1_655 . ?
O6A Na1A H12A 89.4(7) 1_655 . ?
O1A Na1A H12A 17.6(7) . . ?
O4A Na1A H12A 100.5(7) . . ?
O11A Na1A H12A 65.2(8) 2_666 . ?
O5A Na1A H12A 162.5(8) 2_656 . ?
O2A Na1A H12A 89.3(7) 1_545 . ?
Na2A Na1A H12A 129.8(7) 1_655 . ?
Na2A Na1A H12A 49.3(7) . . ?
O1A Na2A O42A 88.35(7) . . ?
O1A Na2A O3A 83.83(8) . . ?
O42A Na2A O3A 153.07(7) . . ?
O1A Na2A O6A 101.41(7) . . ?
O42A Na2A O6A 80.49(6) . . ?
O3A Na2A O6A 75.91(7) . . ?
O1A Na2A O2A 83.09(6) . 1_545 ?
O42A Na2A O2A 95.89(6) . 1_545 ?
O3A Na2A O2A 108.63(7) . 1_545 ?
O6A Na2A O2A 174.06(7) . 1_545 ?
O1A Na2A O5A 177.38(7) . 2_556 ?
O42A Na2A O5A 93.97(6) . 2_556 ?
O3A Na2A O5A 94.60(7) . 2_556 ?
O6A Na2A O5A 80.20(6) . 2_556 ?
O2A Na2A O5A 95.44(6) 1_545 2_556 ?
O1A Na2A Na1A 140.42(5) . 1_455 ?
O42A Na2A Na1A 88.96(5) . 1_455 ?
O3A Na2A Na1A 81.01(6) . 1_455 ?
O6A Na2A Na1A 39.36(4) . 1_455 ?
O2A Na2A Na1A 136.44(5) 1_545 1_455 ?
O5A Na2A Na1A 41.00(4) 2_556 1_455 ?
O1A Na2A Na1A 39.52(5) . . ?
O42A Na2A Na1A 93.46(5) . . ?
O3A Na2A Na1A 96.68(6) . . ?
O6A Na2A Na1A 140.88(5) . . ?
O2A Na2A Na1A 43.59(4) 1_545 . ?
O5A Na2A Na1A 138.93(5) 2_556 . ?
Na1A Na2A Na1A 177.56(4) 1_455 . ?
O1A Na2A H62A 93.5(7) . . ?
O42A Na2A H62A 64.2(8) . . ?
O3A Na2A H62A 90.6(8) . . ?
O6A Na2A H62A 17.7(8) . . ?
O2A Na2A H62A 159.9(8) 1_545 . ?
O5A Na2A H62A 88.6(7) 2_556 . ?
Na1A Na2A H62A 50.6(7) 1_455 . ?
Na1A Na2A H62A 130.5(7) . . ?
C2A O2A Na2A 131.92(13) . 1_565 ?
C2A O2A Na1A 116.73(13) . 1_565 ?
Na2A O2A Na1A 94.23(6) 1_565 1_565 ?
C2A O2A H2A 105(2) . . ?
Na2A O2A H2A 112(2) 1_565 . ?
Na1A O2A H2A 89(2) 1_565 . ?
C5A O5A Na1A 130.95(13) . 2_656 ?
C5A O5A Na2A 117.77(13) . 2_556 ?
Na1A O5A Na2A 95.97(6) 2_656 2_556 ?
C5A O5A H5A 103(2) . . ?
Na1A O5A H5A 110(2) 2_656 . ?
Na2A O5A H5A 93(2) 2_556 . ?
C11A O11A Na1A 129.06(13) . 2_666 ?
C41A O42A Na2A 127.91(13) . . ?
C6A C1A C2A 119.18(18) . . ?
C6A C1A C11A 120.85(17) . . ?
C2A C1A C11A 119.96(17) . . ?
O2A C2A C3A 119.03(17) . . ?
O2A C2A C1A 121.16(18) . . ?
C3A C2A C1A 119.81(18) . . ?
C2A C3A C4A 120.93(18) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C3A C4A C5A 119.05(18) . . ?
C3A C4A C41A 120.67(17) . . ?
C5A C4A C41A 120.28(17) . . ?
O5A C5A C6A 119.58(17) . . ?
O5A C5A C4A 120.28(17) . . ?
C6A C5A C4A 120.15(18) . . ?
C5A C6A C1A 120.87(18) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
O12A C11A O11A 123.26(19) . . ?
O12A C11A C1A 119.45(18) . . ?
O11A C11A C1A 117.29(17) . . ?
O41A C41A O42A 123.24(19) . . ?
O41A C41A C4A 119.56(18) . . ?
O42A C41A C4A 117.20(18) . . ?
Na2A O1A Na1A 101.62(7) . . ?
Na2A O1A H11A 118(2) . . ?
Na1A O1A H11A 118(2) . . ?
Na2A O1A H12A 116(2) . . ?
Na1A O1A H12A 97(2) . . ?
H11A O1A H12A 105(3) . . ?
Na2A O3A H31A 105(2) . . ?
Na2A O3A H32A 98(3) . . ?
H31A O3A H32A 109(3) . . ?
Na1A O4A H41A 128(2) . . ?
Na1A O4A H42A 108(2) . . ?
H41A O4A H42A 108(3) . . ?
Na1A O6A Na2A 99.19(7) 1_455 . ?
Na1A O6A H61A 116(2) 1_455 . ?
Na2A O6A H61A 121(2) . . ?
Na1A O6A H62A 121(2) 1_455 . ?
Na2A O6A H62A 92(2) . . ?
H61A O6A H62A 106(3) . . ?
O1B Na1B O11B 87.44(7) . 2_667 ?
O1B Na1B O4B 83.70(8) . . ?
O11B Na1B O4B 151.34(7) 2_667 . ?
O1B Na1B O6B 101.33(7) . 1_655 ?
O11B Na1B O6B 79.29(6) 2_667 1_655 ?
O4B Na1B O6B 75.85(7) . 1_655 ?
O1B Na1B O2B 82.83(6) . 1_545 ?
O11B Na1B O2B 99.42(6) 2_667 1_545 ?
O4B Na1B O2B 106.40(7) . 1_545 ?
O6B Na1B O2B 175.53(7) 1_655 1_545 ?
O1B Na1B O5B 177.56(7) . 2_657 ?
O11B Na1B O5B 93.37(6) 2_667 2_657 ?
O4B Na1B O5B 96.63(7) . 2_657 ?
O6B Na1B O5B 81.08(6) 1_655 2_657 ?
O2B Na1B O5B 94.76(6) 1_545 2_657 ?
O1B Na1B Na2B 141.10(5) . 1_655 ?
O11B Na1B Na2B 89.07(5) 2_667 1_655 ?
O4B Na1B Na2B 81.09(6) . 1_655 ?
O6B Na1B Na2B 40.15(4) 1_655 1_655 ?
O2B Na1B Na2B 135.86(5) 1_545 1_655 ?
O5B Na1B Na2B 41.26(4) 2_657 1_655 ?
O1B Na1B Na2B 38.91(5) . . ?
O11B Na1B Na2B 93.82(5) 2_667 . ?
O4B Na1B Na2B 96.17(6) . . ?
O6B Na1B Na2B 140.20(5) 1_655 . ?
O2B Na1B Na2B 43.93(4) 1_545 . ?
O5B Na1B Na2B 138.69(4) 2_657 . ?
Na2B Na1B Na2B 177.09(3) 1_655 . ?
O6B Na2B O3B 75.97(7) . . ?
O6B Na2B O1B 99.91(7) . . ?
O3B Na2B O1B 89.85(8) . . ?
O6B Na2B O42B 83.29(7) . . ?
O3B Na2B O42B 156.14(7) . . ?
O1B Na2B O42B 82.13(7) . . ?
O6B Na2B O5B 84.47(6) . 2_557 ?
O3B Na2B O5B 95.57(7) . 2_557 ?
O1B Na2B O5B 173.75(7) . 2_557 ?
O42B Na2B O5B 94.02(6) . 2_557 ?
O6B Na2B O2B 173.83(7) . 1_545 ?
O3B Na2B O2B 110.19(7) . 1_545 ?
O1B Na2B O2B 80.06(6) . 1_545 ?
O42B Na2B O2B 90.60(6) . 1_545 ?
O5B Na2B O2B 95.11(6) 2_557 1_545 ?
O6B Na2B Na1B 42.03(4) . 1_455 ?
O3B Na2B Na1B 80.13(6) . 1_455 ?
O1B Na2B Na1B 141.91(5) . 1_455 ?
O42B Na2B Na1B 92.39(5) . 1_455 ?
O5B Na2B Na1B 42.79(4) 2_557 1_455 ?
O2B Na2B Na1B 137.90(4) 1_545 1_455 ?
O6B Na2B Na1B 137.45(5) . . ?
O3B Na2B Na1B 102.63(6) . . ?
O1B Na2B Na1B 37.90(4) . . ?
O42B Na2B Na1B 84.71(5) . . ?
O5B Na2B Na1B 137.10(5) 2_557 . ?
O2B Na2B Na1B 42.16(4) 1_545 . ?
Na1B Na2B Na1B 177.09(4) 1_455 . ?
O6B Na2B H12B 90.6(8) . . ?
O3B Na2B H12B 101.8(8) . . ?
O1B Na2B H12B 17.3(8) . . ?
O42B Na2B H12B 66.3(8) . . ?
O5B Na2B H12B 160.2(8) 2_557 . ?
O2B Na2B H12B 87.7(7) 1_545 . ?
Na1B Na2B H12B 131.4(8) 1_455 . ?
Na1B Na2B H12B 47.4(8) . . ?
C2B O2B Na1B 133.28(13) . 1_565 ?
C2B O2B Na2B 117.80(13) . 1_565 ?
Na1B O2B Na2B 93.92(5) 1_565 1_565 ?
C2B O2B H2B 103(2) . . ?
Na1B O2B H2B 108(2) 1_565 . ?
Na2B O2B H2B 94(2) 1_565 . ?
C5B O5B Na2B 129.53(13) . 2_557 ?
C5B O5B Na1B 116.68(13) . 2_657 ?
Na2B O5B Na1B 95.95(6) 2_557 2_657 ?
C5B O5B H5B 104(2) . . ?
Na2B O5B H5B 113(2) 2_557 . ?
Na1B O5B H5B 91(2) 2_657 . ?
C11B O11B Na1B 130.23(14) . 2_667 ?
C41B O42B Na2B 126.83(13) . . ?
C6B C1B C2B 119.19(18) . . ?
C6B C1B C11B 120.48(17) . . ?
C2B C1B C11B 120.33(17) . . ?
O2B C2B C3B 119.23(17) . . ?
O2B C2B C1B 120.81(18) . . ?
C3B C2B C1B 119.95(18) . . ?
C2B C3B C4B 121.00(18) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C5B 118.92(18) . . ?
C3B C4B C41B 121.25(17) . . ?
C5B C4B C41B 119.83(17) . . ?
O5B C5B C6B 119.16(17) . . ?
O5B C5B C4B 120.74(18) . . ?
C6B C5B C4B 120.10(17) . . ?
C5B C6B C1B 120.83(18) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
O12B C11B O11B 123.83(19) . . ?
O12B C11B C1B 118.97(17) . . ?
O11B C11B C1B 117.19(18) . . ?
O41B C41B O42B 123.15(19) . . ?
O41B C41B C4B 119.68(18) . . ?
O42B C41B C4B 117.16(17) . . ?
Na1B O1B Na2B 103.19(7) . . ?
Na1B O1B H11B 111(2) . . ?
Na2B O1B H11B 125(2) . . ?
Na1B O1B H12B 112(2) . . ?
Na2B O1B H12B 97(2) . . ?
H11B O1B H12B 107(3) . . ?
Na2B O3B H31B 130(2) . . ?
Na2B O3B H32B 111(2) . . ?
H31B O3B H32B 102(3) . . ?
Na1B O4B H41B 101(3) . . ?
Na1B O4B H42B 106(2) . . ?
H41B O4B H42B 112(3) . . ?
Na2B O6B Na1B 97.82(7) . 1_455 ?
Na2B O6B H61B 118(2) . . ?
Na1B O6B H61B 118(2) 1_455 . ?
Na2B O6B H62B 122(2) . . ?
Na1B O6B H62B 96(2) 1_455 . ?
H61B O6B H62B 103(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1A O6A 2.3519(19) 1_655 ?
Na1A O1A 2.3797(19) . ?
Na1A O4A 2.386(2) . ?
Na1A O11A 2.4019(18) 2_666 ?
Na1A O5A 2.4149(17) 2_656 ?
Na1A O2A 2.5325(18) 1_545 ?
Na1A Na2A 3.6612(13) 1_655 ?
Na1A Na2A 3.6631(13) . ?
Na1A H12A 2.60(3) . ?
Na2A O1A 2.3466(19) . ?
Na2A O42A 2.3854(18) . ?
Na2A O3A 2.445(2) . ?
Na2A O6A 2.4554(19) . ?
Na2A O2A 2.4666(17) 1_545 ?
Na2A O5A 2.5121(18) 2_556 ?
Na2A H62A 2.61(3) . ?
O2A C2A 1.369(2) . ?
O2A H2A 0.84(4) . ?
O5A C5A 1.374(2) . ?
O5A H5A 0.89(4) . ?
O11A C11A 1.268(2) . ?
O12A C11A 1.257(2) . ?
O41A C41A 1.251(2) . ?
O42A C41A 1.272(2) . ?
C1A C6A 1.394(3) . ?
C1A C2A 1.408(3) . ?
C1A C11A 1.502(3) . ?
C2A C3A 1.387(3) . ?
C3A C4A 1.392(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.408(3) . ?
C4A C41A 1.502(3) . ?
C5A C6A 1.380(3) . ?
C6A H6A 0.9300 . ?
O1A H11A 0.79(3) . ?
O1A H12A 0.79(3) . ?
O3A H31A 0.93(4) . ?
O3A H32A 0.88(4) . ?
O4A H41A 0.90(4) . ?
O4A H42A 0.87(4) . ?
O6A H61A 0.77(3) . ?
O6A H62A 0.79(3) . ?
Na1B O1B 2.3272(19) . ?
Na1B O11B 2.3951(18) 2_667 ?
Na1B O4B 2.451(2) . ?
Na1B O6B 2.4578(19) 1_655 ?
Na1B O2B 2.4813(17) 1_545 ?
Na1B O5B 2.4836(18) 2_657 ?
Na1B Na2B 3.6366(13) 1_655 ?
Na1B Na2B 3.6883(13) . ?
Na2B O6B 2.3669(19) . ?
Na2B O3B 2.373(2) . ?
Na2B O1B 2.3794(19) . ?
Na2B O42B 2.3948(17) . ?
Na2B O5B 2.4114(17) 2_557 ?
Na2B O2B 2.5647(18) 1_545 ?
Na2B H12B 2.59(3) . ?
O2B C2B 1.374(2) . ?
O2B H2B 0.84(3) . ?
O5B C5B 1.372(2) . ?
O5B H5B 0.84(4) . ?
O11B C11B 1.265(2) . ?
O12B C11B 1.256(2) . ?
O41B C41B 1.255(2) . ?
O42B C41B 1.268(2) . ?
C1B C6B 1.388(3) . ?
C1B C2B 1.406(3) . ?
C1B C11B 1.504(3) . ?
C2B C3B 1.388(3) . ?
C3B C4B 1.389(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.408(3) . ?
C4B C41B 1.500(3) . ?
C5B C6B 1.388(3) . ?
C6B H6B 0.9300 . ?
O1B H11B 0.77(3) . ?
O1B H12B 0.77(4) . ?
O3B H31B 0.93(4) . ?
O3B H32B 0.87(4) . ?
O4B H41B 0.91(5) . ?
O4B H42B 0.88(4) . ?
O6B H61B 0.78(3) . ?
O6B H62B 0.83(4) . ?
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
_geom_hbond_publ_flag
O2A H2A O11A 0.84(4) 1.71(3) 2.487(2) 155(3) . yes
O5A H5A O42A 0.89(4) 1.64(4) 2.476(2) 156(3) . yes
O1A H11A O12B 0.79(3) 2.12(3) 2.852(2) 156(3) 1_544 yes
O3A H31A O12B 0.93(4) 1.92(4) 2.826(3) 166(3) 1_544 yes
O3A H32A O4A 0.88(4) 1.98(4) 2.856(3) 177(4) 1_455 yes
O4A H41A O4B 0.90(4) 1.79(4) 2.692(2) 177(4) 2_646 yes
O4A H42A O41B 0.87(4) 1.93(4) 2.722(2) 151(3) 2_656 yes
O6A H61A O41B 0.77(3) 2.21(3) 2.933(2) 155(3) 2_556 yes
O6A H62A O41A 0.79(3) 1.95(4) 2.730(2) 169(3) . yes
O2B H2B O11B 0.84(3) 1.70(3) 2.492(2) 156(3) . yes
O5B H5B O42B 0.84(4) 1.68(3) 2.469(2) 156(3) . yes
O1B H11B O12A 0.77(3) 2.09(3) 2.840(2) 165(3) 1_545 yes
O3B H31B O3A 0.93(4) 1.76(4) 2.687(3) 174(4) 2_546 yes
O3B H32B O41A 0.87(4) 1.93(4) 2.710(2) 149(3) 2_556 yes
O4B H41B O3B 0.91(5) 1.95(5) 2.852(3) 174(4) 1_655 yes
O4B H42B O12A 0.88(4) 1.98(4) 2.841(3) 166(4) 1_545 yes
O6B H61B O41A 0.78(3) 2.25(3) 2.956(2) 152(3) 2_556 yes
O6B H62B O11B 0.83(4) 2.65(4) 3.097(2) 115(3) 2_567 yes
O6B H62B O12B 0.83(4) 1.94(4) 2.756(2) 168(3) 2_567 yes
