#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009130.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_2009130
loop_
_publ_author_name
'Bataille, Thierry'
'Louër, Daniel'
_publ_section_title
;
 Yttrium sodium oxalate tetrahydrate, [Y(H₂
 O)]Na(C₂O₄)₂^.^3H₂O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1760
_journal_page_last               1762
_journal_paper_doi               10.1107/S0108270199009683
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Y( H2 O)] Na (C2 O4)2, 3H2 O'
_chemical_formula_moiety         'Y1 Na1 (C2 O4)2, 4H2 O'
_chemical_formula_sum            'C4 H8 Na O12 Y'
_chemical_formula_weight         360.005
_chemical_name_common            'yttrium sodium oxalate tetrahydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.848(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.623(2)
_cell_length_b                   8.6310(8)
_cell_length_c                   14.896(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.484
_cell_measurement_theta_min      6.069
_cell_volume                     1080.9(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4983
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.498
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.97
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.071(7)
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0464P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3204
_reflns_number_total             4983
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gs1049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1080.9(4)
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C4 H8 Na1 O12 Y1'
_cod_database_code               2009130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Y1 .66085(4) .40464(7) .23388(3) .01193(18) Uani d . 1 . . Y
Y2 .19055(4) .90541(7) .30436(3) .01216(18) Uani d . 1 . . Y
Na1 .9954(5) .6854(4) .0197(2) .0494(9) Uani d D 1 . . Na
Na2 .3028(3) .3747(3) .01884(19) .0309(6) Uani d D 1 . . Na
OW1 .2543(9) .0964(6) -.0248(4) .0245(17) Uani d D 1 . . O
OW2 .5994(8) .4071(5) .0639(4) .0163(13) Uani d D 1 . . O
OW3 .2690(7) .6551(6) .0006(4) .0396(13) Uani d D 1 . . O
OW4 .9853(7) .9696(7) .0270(3) .0348(12) Uani d D 1 . . O
OW5 .7081(7) .6971(6) .0133(3) .0330(11) Uani d D 1 . . O
OW6 .0305(7) .4033(7) .0372(4) .0421(13) Uani d D 1 . . O
OW7 .5389(7) .9532(6) .0816(3) .0304(11) Uani d D 1 . . O
OW8 .7004(6) .1634(6) -.0431(3) .0298(11) Uani d D 1 . . O
O11 .4153(5) .2815(5) .1747(3) .0209(9) Uani d . 1 . . O
O12 .2352(5) .1100(5) .2026(3) .0205(9) Uani d . 1 . . O
C1 .3688(8) .1792(7) .2219(4) .0170(12) Uani d . 1 . . C
O21 .6152(5) .1963(5) .3298(3) .0178(8) Uani d . 1 . . O
O22 .4376(5) -.0296(5) -.1396(3) .0207(9) Uani d . 1 . . O
C2 .4841(8) .1314(7) .3118(4) .0163(12) Uani d . 1 . . C
O31 .0679(5) .6981(5) .2004(3) .0185(9) Uani d . 1 . . O
O32 .8802(5) .5165(5) .1805(3) .0213(9) Uani d . 1 . . O
C3 .9582(7) .6263(6) .2235(4) .0140(11) Uani d . 1 . . C
O41 .9961(5) .7745(5) .3625(3) .0221(9) Uani d . 1 . . O
O42 .7834(5) .6203(5) .3277(3) .0217(10) Uani d . 1 . . O
C4 .9102(8) .6782(7) .3125(4) .0164(13) Uani d . 1 . . C
O51 .7661(5) .1780(4) .1794(3) .0184(9) Uani d . 1 . . O
O52 .9456(6) -.0119(5) .2110(3) .0208(10) Uani d . 1 . . O
C5 .8865(8) .1160(7) .2282(4) .0156(11) Uani d . 1 . . C
O61 .9087(5) .3184(5) .3394(3) .0185(9) Uani d . 1 . . O
O62 .0984(5) .1380(5) .3596(3) .0229(10) Uani d . 1 . . O
C6 .9714(7) .1996(7) .3165(4) .0136(11) Uani d . 1 . . C
O71 .3679(6) -.1803(5) .2090(3) .0220(9) Uani d . 1 . . O
O72 .5101(6) .6229(5) .1752(3) .0220(10) Uani d . 1 . . O
C7 .4339(7) .6896(7) .2255(4) .0160(12) Uani d . 1 . . C
O81 .3348(6) .6766(5) .3630(3) .0200(9) Uani d . 1 . . O
O82 .4955(6) .4875(5) .3352(3) .0201(9) Uani d . 1 . . O
C8 .4201(7) .6107(7) .3162(4) .0161(11) Uani d . 1 . . C
H11 .350(5) .038(8) -.002(5) .038 Uiso d D 1 . . H
H12 .180(6) .071(8) .013(4) .038 Uiso d D 1 . . H
H21 .626(8) .322(4) .030(4) .024 Uiso d D 1 . . H
H22 .634(8) .502(3) .042(4) .024 Uiso d D 1 . . H
H31 .246(3) .699(9) -.060(2) .060 Uiso d D 1 . . H
H32 .345(8) .723(8) .038(4) .060 Uiso d D 1 . . H
H41 .898(7) 1.024(9) -.011(4) .053 Uiso d D 1 . . H
H42 .969(9) .966(10) .088(2) .053 Uiso d D 1 . . H
H51 .649(8) .763(8) .046(4) .050 Uiso d D 1 . . H
H52 .683(3) .734(8) -.0494(18) .050 Uiso d D 1 . . H
H61 -.009(3) .314(5) .001(4) .063 Uiso d D 1 . . H
H62 .053(3) .373(8) .1006(15) .063 Uiso d D 1 . . H
H71 .540(9) .883(7) .132(3) .047 Uiso d D 1 . . H
H72 .614(8) 1.034(6) .104(4) .047 Uiso d D 1 . . H
H81 .725(9) .230(7) -.090(3) .045 Uiso d D 1 . . H
H82 .626(8) .088(7) -.074(4) .045 Uiso d D 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 7
-3 0 -4
0 3 5
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
O72 Y1 O11 . . 81.10(15) no
O72 Y1 O51 . . 139.20(15) no
O11 Y1 O51 . . 83.15(15) no
O72 Y1 O21 . . 132.67(15) no
O11 Y1 O21 . . 68.26(14) no
O51 Y1 O21 . . 73.14(15) no
O72 Y1 O82 . . 68.76(15) no
O11 Y1 O82 . . 76.12(16) no
O51 Y1 O82 . . 141.73(15) no
O21 Y1 O82 . . 69.40(14) no
O72 Y1 O32 . . 88.06(16) no
O11 Y1 O32 . . 139.68(15) no
O51 Y1 O32 . . 80.18(15) no
O21 Y1 O32 . . 138.27(15) no
O82 Y1 O32 . . 134.94(15) no
O72 Y1 O42 . . 74.47(16) no
O11 Y1 O42 . . 143.28(16) no
O51 Y1 O42 . . 132.76(15) no
O21 Y1 O42 . . 110.05(15) no
O82 Y1 O42 . . 69.70(15) no
O32 Y1 O42 . . 67.00(14) no
O72 Y1 O61 . . 144.01(15) no
O11 Y1 O61 . . 132.85(14) no
O51 Y1 O61 . . 68.09(14) no
O21 Y1 O61 . . 68.02(14) no
O82 Y1 O61 . . 103.90(15) no
O32 Y1 O61 . . 72.51(15) no
O42 Y1 O61 . . 70.13(15) no
O72 Y1 OW2 . . 68.66(16) no
O11 Y1 OW2 . . 69.55(18) no
O51 Y1 OW2 . . 70.58(15) no
O21 Y1 OW2 . . 126.51(15) no
O82 Y1 OW2 . . 128.27(18) no
O32 Y1 OW2 . . 70.32(18) no
O42 Y1 OW2 . . 123.43(16) no
O61 Y1 OW2 . . 127.84(18) no
O72 Y1 Na2 . . 58.63(12) no
O11 Y1 Na2 . . 35.78(11) no
O51 Y1 Na2 . . 87.59(11) no
O21 Y1 Na2 . . 103.55(11) no
O82 Y1 Na2 . . 93.62(12) no
O32 Y1 Na2 . . 106.80(12) no
O42 Y1 Na2 . . 133.05(12) no
O61 Y1 Na2 . . 155.55(10) no
OW2 Y1 Na2 . . 38.25(16) no
O41 Y2 O22 1_455 2_565 138.69(15) no
O41 Y2 O52 1_455 1_465 75.15(16) no
O22 Y2 O52 2_565 1_465 133.39(16) no
O41 Y2 O62 1_455 1_565 87.57(16) no
O22 Y2 O62 2_565 1_565 80.73(16) no
O52 Y2 O62 1_465 1_565 67.94(15) no
O41 Y2 O81 1_455 . 79.83(16) no
O22 Y2 O81 2_565 . 83.74(15) no
O52 Y2 O81 1_465 . 141.92(16) no
O62 Y2 O81 1_565 . 139.34(15) no
O41 Y2 O12 1_455 1_565 144.37(16) no
O22 Y2 O12 2_565 1_565 68.47(14) no
O52 Y2 O12 1_465 1_565 69.91(15) no
O62 Y2 O12 1_565 1_565 73.22(16) no
O81 Y2 O12 . 1_565 133.67(15) no
O41 Y2 O71 1_455 1_565 131.81(15) no
O22 Y2 O71 2_565 1_565 73.07(16) no
O52 Y2 O71 1_465 1_565 110.18(16) no
O62 Y2 O71 1_565 1_565 139.93(16) no
O81 Y2 O71 . 1_565 67.53(14) no
O12 Y2 O71 1_565 1_565 69.22(15) no
O41 Y2 O31 1_455 . 68.72(14) no
O22 Y2 O31 2_565 . 141.56(16) no
O52 Y2 O31 1_465 . 69.21(15) no
O62 Y2 O31 1_565 . 135.00(16) no
O81 Y2 O31 . . 75.18(15) no
O12 Y2 O31 1_565 . 104.13(15) no
O71 Y2 O31 1_565 . 69.27(15) no
O41 Y2 OW1 1_455 2_565 68.37(19) no
O22 Y2 OW1 2_565 2_565 70.38(19) no
O52 Y2 OW1 1_465 2_565 124.7(2) no
O62 Y2 OW1 1_565 2_565 70.42(17) no
O81 Y2 OW1 . 2_565 68.99(17) no
O12 Y2 OW1 1_565 2_565 128.25(17) no
O71 Y2 OW1 1_565 2_565 125.1(2) no
O31 Y2 OW1 . 2_565 127.62(16) no
O41 Y2 Na2 1_455 2_565 58.17(12) no
O22 Y2 Na2 2_565 2_565 87.28(11) no
O52 Y2 Na2 1_465 2_565 133.30(13) no
O62 Y2 Na2 1_565 2_565 106.15(12) no
O81 Y2 Na2 . 2_565 35.50(11) no
O12 Y2 Na2 1_565 2_565 155.64(11) no
O71 Y2 Na2 1_565 2_565 102.37(11) no
O31 Y2 Na2 . 2_565 93.33(11) no
OW1 Y2 Na2 2_565 2_565 37.64(13) no
OW3 Na1 OW4 1_655 . 99.0(2) no
OW3 Na1 OW6 1_655 1_655 78.9(2) no
OW4 Na1 OW6 . 1_655 171.0(2) no
OW3 Na1 OW5 1_655 . 170.5(2) no
OW4 Na1 OW5 . . 85.1(2) no
OW6 Na1 OW5 1_655 . 98.3(2) no
OW3 Na1 O61 1_655 2_564 86.7(2) no
OW4 Na1 O61 . 2_564 93.04(19) no
OW6 Na1 O61 1_655 2_564 95.6(2) no
OW5 Na1 O61 . 2_564 84.55(18) no
OW3 Na1 O31 1_655 1_655 96.2(2) no
OW4 Na1 O31 . 1_655 85.14(18) no
OW6 Na1 O31 1_655 1_655 86.40(19) no
OW5 Na1 O31 . 1_655 92.65(19) no
O61 Na1 O31 2_564 1_655 176.8(2) no
OW3 Na1 Na2 1_655 1_655 39.57(14) no
OW4 Na1 Na2 . 1_655 137.9(2) no
OW6 Na1 Na2 1_655 1_655 39.37(16) no
OW5 Na1 Na2 . 1_655 137.0(2) no
O61 Na1 Na2 2_564 1_655 91.63(14) no
O31 Na1 Na2 1_655 1_655 91.49(14) no
OW6 Na2 O81 . 2_564 116.2(2) no
OW6 Na2 OW3 . . 79.5(2) no
O81 Na2 OW3 2_564 . 96.31(19) no
OW6 Na2 O11 . . 96.6(2) no
O81 Na2 O11 2_564 . 137.7(2) no
OW3 Na2 O11 . . 116.3(2) no
OW6 Na2 OW1 . . 91.0(2) no
O81 Na2 OW1 2_564 . 68.01(18) no
OW3 Na2 OW1 . . 156.0(2) no
O11 Na2 OW1 . . 86.5(2) no
OW6 Na2 OW2 . . 155.3(2) no
O81 Na2 OW2 2_564 . 87.1(2) no
OW3 Na2 OW2 . . 90.5(2) no
O11 Na2 OW2 . . 67.52(18) no
OW1 Na2 OW2 . . 106.2(2) no
OW6 Na2 Na1 . 1_455 39.84(16) no
O81 Na2 Na1 2_564 1_455 111.14(15) no
OW3 Na2 Na1 . 1_455 39.68(17) no
O11 Na2 Na1 . 1_455 111.18(15) no
OW1 Na2 Na1 . 1_455 127.4(2) no
OW2 Na2 Na1 . 1_455 126.47(16) no
OW6 Na2 Y1 . . 120.24(16) no
O81 Na2 Y1 2_564 . 123.56(15) no
OW3 Na2 Y1 . . 94.47(16) no
O11 Na2 Y1 . . 34.32(11) no
OW1 Na2 Y1 . . 109.33(18) no
OW2 Na2 Y1 . . 37.50(14) no
Na1 Na2 Y1 1_455 . 112.05(9) no
OW6 Na2 Y2 . 2_564 94.82(15) no
O81 Na2 Y2 2_564 2_564 34.76(10) no
OW3 Na2 Y2 . 2_564 120.93(16) no
O11 Na2 Y2 . 2_564 122.75(14) no
OW1 Na2 Y2 . 2_564 37.32(15) no
OW2 Na2 Y2 . 2_564 109.63(16) no
Na1 Na2 Y2 1_455 2_564 113.06(9) no
Y1 Na2 Y2 . 2_564 134.89(8) no
Y2 OW1 Na2 2_564 . 105.0(2) no
Y2 OW1 H11 2_564 . 110(4) no
Na2 OW1 H11 . . 109(5) no
Y2 OW1 H12 2_564 . 125(5) no
Na2 OW1 H12 . . 99(5) no
H11 OW1 H12 . . 107(3) no
Y1 OW2 Na2 . . 104.3(2) no
Y1 OW2 H21 . . 121(4) no
Na2 OW2 H21 . . 97(4) no
Y1 OW2 H22 . . 110(4) no
Na2 OW2 H22 . . 113(4) no
H21 OW2 H22 . . 110(3) no
Na2 OW3 Na1 . 1_455 100.8(2) no
Na2 OW3 H31 . . 119(5) no
Na1 OW3 H31 1_455 . 93.9(15) no
Na2 OW3 H32 . . 119(5) no
Na1 OW3 H32 1_455 . 115(6) no
H31 OW3 H32 . . 107(3) no
Na1 OW4 H41 . . 119(6) no
Na1 OW4 H42 . . 91(5) no
H41 OW4 H42 . . 109(3) no
Na1 OW5 H51 . . 130(5) no
Na1 OW5 H52 . . 93.4(14) no
H51 OW5 H52 . . 105(3) no
Na2 OW6 Na1 . 1_455 100.8(2) no
Na2 OW6 H61 . . 95.1(15) no
Na1 OW6 H61 1_455 . 135(4) no
Na2 OW6 H62 . . 95.2(15) no
Na1 OW6 H62 1_455 . 112(4) no
H61 OW6 H62 . . 108(3) no
H71 OW7 H72 . . 108(3) no
H81 OW8 H82 . . 107(3) no
C1 O11 Y1 . . 118.9(4) no
C1 O11 Na2 . . 131.1(4) no
Y1 O11 Na2 . . 109.90(18) no
C1 O12 Y2 . 1_545 117.7(4) no
O11 C1 O12 . . 126.4(6) no
O11 C1 C2 . . 117.0(5) no
O12 C1 C2 . . 116.6(5) no
C2 O21 Y1 . . 118.5(4) no
C2 O22 Y2 2_554 2_564 119.4(4) no
O21 C2 O22 . 2 125.7(6) no
O21 C2 C1 . . 116.8(5) no
O22 C2 C1 2 . 117.5(5) no
C3 O31 Y2 1_455 . 116.0(4) no
C3 O31 Na1 1_455 1_455 103.9(4) no
Y2 O31 Na1 . 1_455 130.54(19) no
C3 O32 Y1 . . 120.3(4) no
O31 C3 O32 1_655 . 126.2(6) no
O31 C3 C4 1_655 . 117.4(5) no
O32 C3 C4 . . 116.4(5) no
C4 O41 Y2 . 1_655 118.8(4) no
C4 O42 Y1 . . 118.9(4) no
O41 C4 O42 . . 125.4(6) no
O41 C4 C3 . . 118.1(5) no
O42 C4 C3 . . 116.5(5) no
C5 O51 Y1 . . 119.0(4) no
C5 O52 Y2 . 1_645 119.4(4) no
O51 C5 O52 . . 125.2(6) no
O51 C5 C6 . . 118.3(5) no
O52 C5 C6 . . 116.5(5) no
C6 O61 Y1 . . 116.2(4) no
C6 O61 Na1 . 2_565 103.2(4) no
Y1 O61 Na1 . 2_565 131.7(2) no
C6 O62 Y2 1_455 1_545 120.1(4) no
O61 C6 O62 . 1_655 126.3(6) no
O61 C6 C5 . . 118.0(5) no
O62 C6 C5 1_655 . 115.7(5) no
C7 O71 Y2 1_545 1_545 118.4(4) no
C7 O72 Y1 . . 118.2(4) no
O72 C7 O71 . 1_565 125.0(6) no
O72 C7 C8 . . 118.5(5) no
O71 C7 C8 1_565 . 116.4(5) no
C8 O81 Y2 . . 119.4(4) no
C8 O81 Na2 . 2_565 130.6(4) no
Y2 O81 Na2 . 2_565 109.74(17) no
C8 O82 Y1 . . 117.7(4) no
O82 C8 O81 . . 126.9(6) no
O82 C8 C7 . . 115.9(5) no
O81 C8 C7 . . 117.1(5) no
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
Y1 O72 . 2.344(4) yes
Y1 O11 . 2.358(4) yes
Y1 O51 . 2.374(4) yes
Y1 O21 . 2.383(4) yes
Y1 O82 . 2.404(5) yes
Y1 O32 . 2.411(4) yes
Y1 O42 . 2.425(4) yes
Y1 O61 . 2.470(4) yes
Y1 OW2 . 2.470(6) yes
Y1 Na2 . 3.932(3) no
Y2 O41 1_455 2.341(4) yes
Y2 O22 2_565 2.365(4) yes
Y2 O52 1_465 2.366(5) yes
Y2 O62 1_565 2.373(4) yes
Y2 O81 . 2.393(4) yes
Y2 O12 1_565 2.413(4) yes
Y2 O71 1_565 2.423(5) yes
Y2 O31 . 2.447(4) yes
Y2 OW1 2_565 2.481(6) yes
Y2 Na2 2_565 3.951(3) no
Na1 OW3 1_655 2.452(8) yes
Na1 OW4 . 2.458(7) yes
Na1 OW6 1_655 2.460(7) yes
Na1 OW5 . 2.460(7) yes
Na1 O61 2_564 2.623(5) yes
Na1 O31 1_655 2.627(5) yes
Na1 Na2 1_655 3.772(4) no
Na2 OW6 . 2.436(7) yes
Na2 O81 2_564 2.438(5) yes
Na2 OW3 . 2.446(6) yes
Na2 O11 . 2.445(5) yes
Na2 OW1 . 2.499(6) yes
Na2 OW2 . 2.512(7) yes
Na2 Na1 1_455 3.772(4) no
Na2 Y2 2_564 3.951(3) no
OW1 Y2 2_564 2.481(6) no
OW1 H11 . .958(12) no
OW1 H12 . .963(12) no
OW2 H21 . .953(12) no
OW2 H22 . .954(12) no
OW3 Na1 1_455 2.452(8) no
OW3 H31 . .963(12) no
OW3 H32 . .961(12) no
OW4 H41 . .958(12) no
OW4 H42 . .955(12) no
OW5 H51 . .963(12) no
OW5 H52 . .966(12) no
OW6 Na1 1_455 2.460(7) no
OW6 H61 . .960(12) no
OW6 H62 . .957(12) no
OW7 H71 . .961(12) no
OW7 H72 . .959(12) no
OW8 H81 . .963(12) no
OW8 H82 . .958(12) no
O11 C1 . 1.248(7) no
O12 C1 . 1.273(8) no
O12 Y2 1_545 2.413(4) no
C1 C2 . 1.536(8) no
O21 C2 . 1.237(7) no
O22 C2 2_554 1.259(7) no
O22 Y2 2_564 2.365(4) no
C2 O22 2 1.259(7) no
O31 C3 1_455 1.243(7) no
O31 Na1 1_455 2.627(5) no
O32 C3 . 1.253(7) no
C3 O31 1_655 1.243(7) no
C3 C4 . 1.541(7) no
O41 C4 . 1.244(7) no
O41 Y2 1_655 2.341(4) no
O42 C4 . 1.267(7) no
O51 C5 . 1.248(7) no
O52 C5 . 1.266(7) no
O52 Y2 1_645 2.366(5) no
C5 C6 . 1.535(7) no
O61 C6 . 1.242(7) no
O61 Na1 2_565 2.623(5) no
O62 C6 1_455 1.257(7) no
O62 Y2 1_545 2.373(4) no
C6 O62 1_655 1.257(7) no
O71 C7 1_545 1.258(7) no
O71 Y2 1_545 2.423(5) no
O72 C7 . 1.241(7) no
C7 O71 1_565 1.258(7) no
C7 C8 . 1.542(7) no
O81 C8 . 1.257(7) no
O81 Na2 2_565 2.438(5) no
O82 C8 . 1.246(7) 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
OW1 H11 OW7 1_545 0.958(12) 1.96(3) 2.887(9) 162(7)
OW1 H12 OW4 1_445 0.963(12) 1.95(4) 2.824(9) 150(7)
OW2 H21 OW8 . 0.953(12) 1.938(16) 2.887(8) 173(5)
OW2 H22 OW5 . 0.954(12) 1.884(15) 2.833(7) 173(5)
OW3 H31 O62 2_564 0.963(12) 2.09(3) 2.897(7) 141(4)
OW3 H32 O72 . 0.961(12) 2.37(7) 2.960(8) 119(5)
OW4 H41 OW8 1_565 0.958(12) 2.06(3) 2.963(7) 157(6)
OW4 H42 O52 1_565 0.955(12) 1.893(19) 2.841(7) 172(8)
OW5 H51 OW7 . 0.963(12) 2.03(3) 2.951(7) 160(6)
OW5 H52 O21 2_564 0.966(12) 1.862(13) 2.825(6) 175(2)
OW6 H61 O41 2_464 0.960(12) 2.21(4) 2.979(7) 136(5)
OW6 H62 O32 1_455 0.957(12) 2.44(4) 2.901(7) 109(3)
OW7 H71 O71 1_565 0.961(12) 2.14(6) 2.890(7) 134(7)
OW7 H72 O51 1_565 0.959(12) 1.97(2) 2.908(6) 165(6)
OW8 H81 O42 2_564 0.963(12) 1.925(15) 2.884(6) 174(6)
OW8 H82 O22 . 0.958(12) 1.98(2) 2.921(7) 167(7)
