#------------------------------------------------------------------------------
#$Date: 2015-03-24 02:17:23 +0200 (Tue, 24 Mar 2015) $
#$Revision: 134294 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004092.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_7004092
loop_
_publ_author_name
'Riesen, Hans'
'Rae, A. David'
_publ_section_title
;
 Revisiting the crystal structure and thermal properties of
 NaMgAl(oxalate)₃·9H₂O/Cr(iii): an extraordinary spectral
 hole-burning material
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4717
_journal_page_last               4722
_journal_paper_doi               10.1039/b802559b
_journal_year                    2008
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'H12 Mg O6 2+, C6 Na Al O12 2-, 3(H2 O)'
_chemical_formula_sum            'C6 H18 Al Mg Na O21'
_chemical_formula_weight         500.473
_chemical_name_systematic
;
Sodium magnesium aluminium tri oxalato nonahydrate
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.7348(4)
_cell_length_b                   16.7348(4)
_cell_length_c                   12.6333(3)
_cell_measurement_reflns_used    42432
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     3064.00(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'RAELS00 (Rae, 2000)'
_computing_structure_refinement  'RAELS00 (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04208
_diffrn_orient_matrix_UB_12      -0.03540
_diffrn_orient_matrix_UB_13      0.04168
_diffrn_orient_matrix_UB_21      0.00606
_diffrn_orient_matrix_UB_22      0.01805
_diffrn_orient_matrix_UB_23      0.06632
_diffrn_orient_matrix_UB_31      -0.05951
_diffrn_orient_matrix_UB_32      -0.04872
_diffrn_orient_matrix_UB_33      0.01870
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45101
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4039
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F) + 0.0009F²)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.064
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -15
_reflns_number_gt                4039
_reflns_number_total             4580
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b802559b.txt
_cod_data_source_block           riesen01
_cod_depositor_comments
;
Moving '_atom_site_refinement_flags_adp' tag from the '_atom_site_aniso' 
loop to the '_atom_site' loop.

Antanas Vaitkus,
2015-03-24

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7004092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, 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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_calc_attached_atom
_atom_site_refinement_flags_adp
Al1 Al 0.33767(5) 0.33002(5) 0.25312(8) 0.0162(1) 1.000 1 d . . . .
Mg1 Mg 0.00000 0.00000 0.25985(5) 0.0194(3) 1.000 3 d S . . T
Mg2 Mg 0.66667 0.33333 0.24821(7) 0.0190(2) 1.000 3 d S . . T
Mg3 Mg 0.33333 0.66667 0.24194(6) 0.0200(3) 1.000 3 d S . . T
Na1 Na 0.32924(6) 0.33678(6) 0.75217(12) 0.0227(2) 1.000 1 d . . . .
O11 O 0.44684(9) 0.39226(9) 0.17044(11) 0.0196(3) 1.000 1 d . . . U
O12 O 0.39638(9) 0.43609(9) 0.34125(11) 0.0211(3) 1.000 1 d . . . U
O13 O 0.57429(9) 0.53137(9) 0.15651(11) 0.0272(4) 1.000 1 d . . . U
O14 O 0.51896(9) 0.57941(9) 0.34126(11) 0.0236(4) 1.000 1 d . . . U
O21 O 0.28006(9) 0.38168(9) 0.16868(11) 0.0200(3) 1.000 1 d . . . U
O22 O 0.22797(9) 0.28056(9) 0.33577(12) 0.0216(2) 1.000 1 d . . . U
O23 O 0.14629(9) 0.38101(11) 0.15674(11) 0.0271(5) 1.000 1 d . . . U
O24 O 0.09747(9) 0.28672(11) 0.34676(12) 0.0264(4) 1.000 1 d . . . U
O31 O 0.29079(9) 0.22349(9) 0.16566(11) 0.0209(3) 1.000 1 d . . . U
O32 O 0.38346(10) 0.26733(9) 0.33708(11) 0.0219(2) 1.000 1 d . . . U
O33 O 0.27479(10) 0.08209(9) 0.16306(12) 0.0253(4) 1.000 1 d . . . U
O34 O 0.39099(9) 0.13768(9) 0.34009(12) 0.0258(3) 1.000 1 d . . . U
C11 C 0.50272(12) 0.47511(12) 0.20031(11) 0.0171(3) 1.000 1 d . . . U
C12 C 0.47223(12) 0.50215(12) 0.30372(11) 0.0164(3) 1.000 1 d . . . U
C21 C 0.19873(10) 0.36065(10) 0.20034(13) 0.0186(3) 1.000 1 d . . . U
C22 C 0.16962(10) 0.30418(10) 0.30411(13) 0.0189(2) 1.000 1 d . . . U
C31 C 0.30447(10) 0.15880(11) 0.20110(12) 0.0185(2) 1.000 1 d . . . U
C32 C 0.36516(9) 0.18762(11) 0.30188(12) 0.0189(2) 1.000 1 d . . . U
O1 O 0.03249(9) 0.11333(8) 0.16621(10) 0.0270(3) 1.000 1 d . . . U
O2 O 0.11334(9) 0.08095(8) 0.35442(10) 0.0269(2) 1.000 1 d . . . U
O3 O 0.55362(8) 0.30123(9) 0.15330(10) 0.0254(3) 1.000 1 d . . . U
O4 O 0.63533(9) 0.41551(9) 0.34175(10) 0.0279(3) 1.000 1 d . . . U
O5 O 0.36473(9) 0.58457(9) 0.14684(10) 0.0266(3) 1.000 1 d . . . U
O6 O 0.25242(9) 0.55341(9) 0.33585(10) 0.0285(4) 1.000 1 d . . . U
O7 O 0.15869(10) 0.16443(11) 0.00558(14) 0.0252(4) 1.000 1 d . . . .
O8 O 0.50921(10) 0.33837(12) 0.50077(13) 0.0245(3) 1.000 1 d . . . .
O9 O 0.32594(12) 0.50212(10) 0.49641(12) 0.0249(4) 1.000 1 d . . . .
H1O1 H -0.00614 0.14338 0.16124 0.031 1.000 1 c R . O1 U
H2O1 H 0.07717 0.13432 0.10591 0.034 1.000 1 c R . O1 U
H1O2 H 0.15550 0.14931 0.35240 0.032 1.000 1 c R . O2 U
H2O2 H 0.13385 0.05370 0.41136 0.033 1.000 1 c R . O2 U
H1O3 H 0.51339 0.32966 0.15419 0.030 1.000 1 c R . O3 U
H2O3 H 0.53308 0.25428 0.09543 0.030 1.000 1 c R . O3 U
H1O4 H 0.67260 0.48435 0.34570 0.032 1.000 1 c R . O4 U
H2O4 H 0.59061 0.39164 0.40199 0.034 1.000 1 c R . O4 U
H1O5 H 0.33956 0.51638 0.14934 0.031 1.000 1 c R . O5 U
H2O5 H 0.41277 0.61223 0.09023 0.032 1.000 1 c R . O5 U
H1O6 H 0.18402 0.52566 0.34183 0.033 1.000 1 c R . O6 U
H2O6 H 0.27554 0.53230 0.39659 0.035 1.000 1 c R . O6 U
H1O7 H 0.20830 0.18944 0.06060 0.025 1.000 1 c R . O7 U
H2O7 H 0.17361 0.21215 -0.05035 0.025 1.000 1 c R . O7 U
H1O8 H 0.46170 0.31388 0.44337 0.025 1.000 1 c R . O8 U
H2O8 H 0.49136 0.36960 0.55568 0.025 1.000 1 c R . O8 U
H1O9 H 0.35005 0.47569 0.44255 0.025 1.000 1 c R . O9 U
H2O9 H 0.29312 0.45565 0.55353 0.025 1.000 1 c R . O9 U
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 International_Tables_Vol_IV_Table_2.2A
H 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2A
Al .0645 -.0514 International_Tables_Vol_IV_Table_2.2A
Mg .0486 -.0363 International_Tables_Vol_IV_Table_2.2A
Na .0362 -.0249 International_Tables_Vol_IV_Table_2.2A
O 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2A
loop_
_diffrn_radiation_wavelength_id
_diffrn_radiation_wavelength
all 0.71073
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Al1 O12 84.5(1) . . . .
O11 Al1 O21 90.5(1) . . . .
O11 Al1 O22 173.4(1) . . . .
O11 Al1 O31 91.6(1) . . . .
O11 Al1 O32 93.8(1) . . . .
O12 Al1 O21 92.7(1) . . . .
O12 Al1 O22 91.2(1) . . . .
O12 Al1 O31 173.9(1) . . . .
O12 Al1 O32 91.5(1) . . . .
O21 Al1 O22 84.7(1) . . . .
O21 Al1 O31 92.0(1) . . . .
O21 Al1 O32 174.2(1) . . . .
O22 Al1 O31 93.1(1) . . . .
O22 Al1 O32 91.2(1) . . . .
O31 Al1 O32 84.2(1) . . . .
O1 Mg1 O1 90.4(1) . . 2_555 .
O1 Mg1 O1 90.4(1) . . 3_555 .
O1 Mg1 O2 89.7(1) . . . .
O1 Mg1 O2 89.8(1) . . 2_555 .
O1 Mg1 O2 179.7(1) . . 3_555 .
O1 Mg1 O1 90.4(1) 2_555 . 3_555 .
O1 Mg1 O2 179.7(1) 2_555 . . .
O1 Mg1 O2 89.7(1) 2_555 . 2_555 .
O1 Mg1 O2 89.8(1) 2_555 . 3_555 .
O1 Mg1 O2 89.8(1) 3_555 . . .
O1 Mg1 O2 179.7(1) 3_555 . 2_555 .
O1 Mg1 O2 89.7(1) 3_555 . 3_555 .
O2 Mg1 O2 90.1(1) . . 2_555 .
O2 Mg1 O2 90.1(1) . . 3_555 .
O2 Mg1 O2 90.1(1) 2_555 . 3_555 .
O3 Mg2 O3 89.8(1) . . 2_655 .
O3 Mg2 O3 89.8(1) . . 3_665 .
O3 Mg2 O4 90.0(1) . . . .
O3 Mg2 O4 89.5(1) . . 2_655 .
O3 Mg2 O4 179.3(1) . . 3_665 .
O3 Mg2 O3 89.8(1) 2_655 . 3_665 .
O3 Mg2 O4 179.3(1) 2_655 . . .
O3 Mg2 O4 90.0(1) 2_655 . 2_655 .
O3 Mg2 O4 89.5(1) 2_655 . 3_665 .
O3 Mg2 O4 89.5(1) 3_665 . . .
O3 Mg2 O4 179.3(1) 3_665 . 2_655 .
O3 Mg2 O4 90.0(1) 3_665 . 3_665 .
O4 Mg2 O4 90.6(1) . . 2_655 .
O4 Mg2 O4 90.6(1) . . 3_665 .
O4 Mg2 O4 90.6(1) 2_655 . 3_665 .
O5 Mg3 O5 90.0(1) . . 2_665 .
O5 Mg3 O5 90.0(1) . . 3_565 .
O5 Mg3 O6 89.5(1) . . . .
O5 Mg3 O6 90.2(1) . . 2_665 .
O5 Mg3 O6 179.5(1) . . 3_565 .
O5 Mg3 O5 90.0(1) 2_665 . 3_565 .
O5 Mg3 O6 179.5(1) 2_665 . . .
O5 Mg3 O6 89.5(1) 2_665 . 2_665 .
O5 Mg3 O6 90.2(1) 2_665 . 3_565 .
O5 Mg3 O6 90.2(1) 3_565 . . .
O5 Mg3 O6 179.5(1) 3_565 . 2_665 .
O5 Mg3 O6 89.5(1) 3_565 . 3_565 .
O6 Mg3 O6 90.3(1) . . 2_665 .
O6 Mg3 O6 90.3(1) . . 3_565 .
O6 Mg3 O6 90.3(1) 2_665 . 3_565 .
O13 Na1 O14 71.1(1) 4_665 . 4_665 .
O13 Na1 O23 98.3(1) 4_665 . 5_555 .
O13 Na1 O24 164.1(1) 4_665 . 5_555 .
O13 Na1 O33 98.7(1) 4_665 . 6_555 .
O13 Na1 O34 91.5(1) 4_665 . 6_555 .
O14 Na1 O23 96.5(1) 4_665 . 5_555 .
O14 Na1 O24 98.0(1) 4_665 . 5_555 .
O14 Na1 O33 165.2(1) 4_665 . 6_555 .
O14 Na1 O34 97.3(1) 4_665 . 6_555 .
O23 Na1 O24 70.9(1) 5_555 . 5_555 .
O23 Na1 O33 95.6(1) 5_555 . 6_555 .
O23 Na1 O34 165.1(1) 5_555 . 6_555 .
O24 Na1 O33 94.0(1) 5_555 . 6_555 .
O24 Na1 O34 101.5(1) 5_555 . 6_555 .
O33 Na1 O34 71.8(1) 6_555 . 6_555 .
Al1 O11 C11 114.4(1) . . . .
Al1 O12 C12 114.5(1) . . . .
Na1 O13 C11 114.6(1) 4_664 . . .
Na1 O14 C12 113.6(1) 4_664 . . .
Al1 O21 C21 114.0(1) . . . .
Al1 O22 C22 114.3(1) . . . .
Na1 O23 C21 114.2(1) 5_554 . . .
Na1 O24 C22 114.8(1) 5_554 . . .
Al1 O31 C31 114.9(1) . . . .
Al1 O32 C32 115.2(1) . . . .
Na1 O33 C31 113.1(1) 6_554 . . .
Na1 O34 C32 113.2(1) 6_554 . . .
O11 C11 O13 127.1(1) . . . .
O11 C11 C12 113.3(1) . . . .
O13 C11 C12 119.6(1) . . . .
O12 C12 O14 126.9(1) . . . .
O12 C12 C11 112.8(1) . . . .
O14 C12 C11 120.4(1) . . . .
O21 C21 O23 126.4(2) . . . .
O21 C21 C22 113.4(1) . . . .
O23 C21 C22 120.2(1) . . . .
O22 C22 O24 127.1(2) . . . .
O22 C22 C21 113.3(1) . . . .
O24 C22 C21 119.6(1) . . . .
O31 C31 O33 126.5(2) . . . .
O31 C31 C32 112.8(1) . . . .
O33 C31 C32 120.7(1) . . . .
O32 C32 O34 126.3(2) . . . .
O32 C32 C31 112.7(1) . . . .
O34 C32 C31 121.0(1) . . . .
Mg1 O1 H1O1 124.0 . . . .
Mg2 O4 H1O4 125.1 . . . .
Mg3 O6 H1O6 122.8 . . . .
H1O7 O7 H2O7 109.5 . . . .
H1O8 O8 H2O8 109.5 . . . .
H1O9 O9 H2O9 109.5 . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O11 1.900(1) . . .
Al1 O12 1.900(1) . . .
Al1 O21 1.910(1) . . .
Al1 O22 1.904(1) . . .
Al1 O31 1.902(1) . . .
Al1 O32 1.902(1) . . .
Mg1 O1 2.064(1) . . .
Mg1 O1 2.064(1) . 2_555 .
Mg1 O1 2.064(1) . 3_555 .
Mg1 O2 2.071(1) . . .
Mg1 O2 2.071(1) . 2_555 .
Mg1 O2 2.071(1) . 3_555 .
Mg2 O3 2.071(1) . . .
Mg2 O3 2.071(1) . 2_655 .
Mg2 O3 2.071(1) . 3_665 .
Mg2 O4 2.070(1) . . .
Mg2 O4 2.070(1) . 2_655 .
Mg2 O4 2.070(1) . 3_665 .
Mg3 O5 2.081(1) . . .
Mg3 O5 2.081(1) . 2_665 .
Mg3 O5 2.081(1) . 3_565 .
Mg3 O6 2.066(1) . . .
Mg3 O6 2.066(1) . 2_665 .
Mg3 O6 2.066(1) . 3_565 .
Na1 O13 2.376(2) . 4_665 .
Na1 O14 2.396(1) . 4_665 .
Na1 O23 2.382(1) . 5_555 .
Na1 O24 2.378(1) . 5_555 .
Na1 O33 2.391(2) . 6_555 .
Na1 O34 2.387(1) . 6_555 .
O11 C11 1.282(2) . . .
O12 C12 1.286(2) . . .
O13 C11 1.224(2) . . .
O14 C12 1.224(2) . . .
O21 C21 1.287(2) . . .
O22 C22 1.287(2) . . .
O23 C21 1.220(2) . . .
O24 C22 1.217(2) . . .
O31 C31 1.293(2) . . .
O32 C32 1.289(2) . . .
O33 C31 1.220(2) . . .
O34 C32 1.216(2) . . .
C11 C12 1.550(2) . . .
C21 C22 1.546(2) . . .
C31 C32 1.548(2) . . .
O1 H1O1 1.000 . . .
O1 H2O1 1.000 . . .
O2 H1O2 1.000 . . .
O2 H2O2 1.000 . . .
O3 H1O3 1.000 . . .
O3 H2O3 1.000 . . .
O4 H1O4 1.000 . . .
O4 H2O4 1.000 . . .
O5 H1O5 1.000 . . .
O5 H2O5 1.000 . . .
O6 H1O6 1.000 . . .
O6 H2O6 1.000 . . .
O7 H1O7 1.000 . . .
O7 H2O7 1.000 . . .
O8 H1O8 1.000 . . .
O8 H2O8 1.000 . . .
O9 H1O9 1.000 . . .
O9 H2O9 1.000 . . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O11 O3 2.878(2) . . .
O12 O9 2.785(2) . . .
O13 O8 2.732(2) . 4_664 .
O14 O6 2.811(2) . 2_665 .
O23 O9 2.729(2) . 5_554 .
O24 O7 2.726(2) . 5_555 .
O31 O7 2.787(2) . . .
O32 O8 2.760(2) . . .
O33 O1 2.827(2) . 3_555 .
O34 O4 2.815(2) . 2_655 .
O1 O7 2.739(2) . . .
O2 O7 2.726(2) . 6_555 .
O3 O8 2.721(2) . 6_554 .
O4 O8 2.726(2) . . .
O5 O9 2.735(2) . 4_664 .
O6 O9 2.724(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
_geom_hbond_publ_flag
O1 H1O1 O33 1.00 1.83 2.827(2) 174.8 2_555 .
O1 H2O1 O7 1.00 1.74 2.739(2) 174.7 . .
O2 H2O2 O7 1.00 1.73 2.726(2) 173.3 6_555 .
O3 H1O3 O11 1.00 1.88 2.878(2) 172.7 . .
O3 H2O3 O8 1.00 1.73 2.721(2) 172.5 6_554 .
O4 H1O4 O34 1.00 1.82 2.815(2) 173.8 3_665 .
O4 H2O4 O8 1.00 1.73 2.726(2) 173.7 . .
O5 H2O5 O9 1.00 1.74 2.735(2) 172.6 4_664 .
O6 H1O6 O14 1.00 1.81 2.811(2) 174.6 3_565 .
O6 H2O6 O9 1.00 1.73 2.724(2) 174.5 . .
O7 H1O7 O31 1.00 1.79 2.787(2) 174.3 . .
O7 H2O7 O24 1.00 1.73 2.726(2) 174.3 5_554 .
O8 H1O8 O32 1.00 1.76 2.760(2) 175.3 . .
O8 H2O8 O13 1.00 1.73 2.732(2) 175.3 4_665 .
O9 H1O9 O12 1.00 1.79 2.785(2) 175.9 . .
O9 H2O9 O23 1.00 1.73 2.729(2) 175.8 5_555 .
