#------------------------------------------------------------------------------
#$Date: 2019-04-03 01:28:51 +0300 (Wed, 03 Apr 2019) $
#$Revision: 214453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/08/1550831.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_1550831
loop_
_publ_author_name
'Huskic, Igor'
'Novendra, Novendra'
'Lim, Dae-Woon'
'Topić, Filip'
'Titi, Hatem M.'
'Pekov, I. V.'
'Krivovichev, S.'
'Navrotsky, Alexandra'
'Kitagawa, Hiroshi'
'Friščić, Tomislav'
_publ_section_title
;
 Functionality in Metal-Organic Framework Minerals: Proton Conductivity,
 Stability and Potential for Polymorphism
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05088K
_journal_year                    2019
_chemical_compound_source        synthetic
_chemical_formula_moiety         'Na Fe C6 O12 2-, Mg H12 O6 2+ '
_chemical_formula_sum            'C6 H12 Fe Mg Na O18'
_chemical_formula_weight         475.30
_chemical_name_systematic
'Sodium magnesium iron(III) oxalate hexahydrate'
_chemical_properties_physical
'hygroscopic, , photo-sensitive, moisture-sensitive,Moisture-sensitive,Hygroscopic,Light-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-19 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7560(8)
_cell_length_b                   9.7560(8)
_cell_length_c                   10.117(3)
_cell_measurement_reflns_used    18866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.475
_cell_measurement_theta_min      4.980
_cell_volume                     833.9(3)
_computing_cell_refinement       'SAINT V8.35A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
_computing_data_reduction        'SAINT V8.35A, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_pressure         101325
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9881
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             482
_exptl_crystal_recrystallization_method dehydrated
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0576
_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)+(0.0570P)²+2.3795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2289
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05088k2.cif
_cod_data_source_block           StepII_dehydr
_cod_database_code               1550831
_shelx_shelxl_version_number     2018/3
_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'
'-y, x-y, z'
'-x+y, -x, 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
Fe1 Fe 0.333333 0.666667 0.2550(5) 0.0211(6) Uani 1 3 d S T P
O1 O 0.1719(14) 0.1615(15) 0.8399(13) 0.050(3) Uani 1 1 d . . .
Mg1 Mg 0.666667 0.333333 0.2470(16) 0.0202(12) Uani 1 3 d S T P
Na1 Na 0.000000 0.000000 0.2191(7) 0.0123(14) Uani 1 3 d S TU P
C1 C 0.311(2) 0.1947(19) 0.8049(16) 0.036(4) Uani 1 1 d . . .
C2 C 0.323(2) 0.113(2) 0.6782(17) 0.038(4) Uani 1 1 d . U .
Fe2 Fe 0.000000 0.000000 0.7311(6) 0.0423(14) Uani 1 3 d S T P
Mg2 Mg 0.333333 0.666667 0.7427(14) 0.0361(16) Uani 1 3 d S TU P
Na2 Na 0.666667 0.333333 0.745(4) 0.061(4) Uani 1 3 d S T P
O2 O 0.1829(12) 0.0209(15) 0.6270(11) 0.042(3) Uani 1 1 d . . .
O3 O 0.4347(15) 0.2785(17) 0.8636(17) 0.052(4) Uani 1 1 d . . .
C3 C 0.2131(15) 0.3453(16) 0.3094(13) 0.019(2) Uani 1 1 d . U .
O4 O 0.4527(16) 0.1434(17) 0.6347(15) 0.041(3) Uani 1 1 d . . .
C4 C 0.1275(16) 0.3488(18) 0.1795(15) 0.023(3) Uani 1 1 d . . .
O6 O 0.0314(13) 0.2282(13) 0.1246(11) 0.036(2) Uani 1 1 d . U .
O5 O 0.1921(14) 0.2122(14) 0.3465(12) 0.038(3) Uani 1 1 d . U .
O12 O 0.4709(10) 0.1899(11) 0.3588(11) 0.032(2) Uani 1 1 d . . .
H12A H 0.487141 0.226011 0.451220 0.048 Uiso 1 1 d DR U .
H12B H 0.450809 0.080585 0.358784 0.048 Uiso 1 1 d DR U .
O11 O 0.5194(10) 0.3819(10) 0.1252(10) 0.030(2) Uani 1 1 d . . .
H11A H 0.527429 0.485435 0.148583 0.045 Uiso 1 1 d DR U .
H11B H 0.405532 0.299436 0.136063 0.045 Uiso 1 1 d DR U .
O10 O 0.5326(15) 0.7257(15) 0.8603(19) 0.063(4) Uani 1 1 d D . .
H10A H 0.633796 0.808189 0.818056 0.095 Uiso 1 1 d DR U .
H10B H 0.545878 0.631389 0.874803 0.095 Uiso 1 1 d DR U .
O9 O 0.3860(14) 0.5233(14) 0.6330(16) 0.054(3) Uani 1 1 d D . .
H9A H 0.300934 0.455085 0.558347 0.081 Uiso 1 1 d DR U .
H9B H 0.394925 0.433849 0.686961 0.081 Uiso 1 1 d DR U .
O8 O 0.3012(11) 0.4782(11) 0.3663(9) 0.020(2) Uani 1 1 d . U .
O7 O 0.1648(11) 0.4906(12) 0.1443(8) 0.024(2) Uani 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
H H 0.0000 0.0000 '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 Fe1 O7 92.2(4) . 3_565
O7 Fe1 O7 92.2(4) . 2_665
O7 Fe1 O7 92.2(4) 3_565 2_665
O7 Fe1 O8 94.8(3) . 3_565
O7 Fe1 O8 81.2(3) 3_565 3_565
O7 Fe1 O8 170.6(3) 2_665 3_565
O7 Fe1 O8 170.6(3) . 2_665
O7 Fe1 O8 94.8(3) 3_565 2_665
O7 Fe1 O8 81.2(3) 2_665 2_665
O8 Fe1 O8 92.5(4) 3_565 2_665
O7 Fe1 O8 81.2(3) . .
O7 Fe1 O8 170.6(3) 3_565 .
O7 Fe1 O8 94.8(3) 2_665 .
O8 Fe1 O8 92.5(4) 3_565 .
O8 Fe1 O8 92.5(4) 2_665 .
C1 O1 Fe2 114.9(10) . .
O12 Mg1 O12 92.5(7) 2_655 3_665
O12 Mg1 O12 92.5(7) 2_655 .
O12 Mg1 O12 92.5(7) 3_665 .
O12 Mg1 O11 177.7(9) 2_655 .
O12 Mg1 O11 89.6(4) 3_665 .
O12 Mg1 O11 88.2(4) . .
O12 Mg1 O11 88.2(4) 2_655 2_655
O12 Mg1 O11 177.7(9) 3_665 2_655
O12 Mg1 O11 89.6(4) . 2_655
O11 Mg1 O11 89.6(7) . 2_655
O12 Mg1 O11 89.6(4) 2_655 3_665
O12 Mg1 O11 88.2(4) 3_665 3_665
O12 Mg1 O11 177.7(9) . 3_665
O11 Mg1 O11 89.6(7) . 3_665
O11 Mg1 O11 89.6(7) 2_655 3_665
O6 Na1 O6 103.9(4) 2 3
O6 Na1 O6 103.9(4) 2 .
O6 Na1 O6 103.9(4) 3 .
O6 Na1 O5 166.4(4) 2 .
O6 Na1 O5 89.7(3) 3 .
O6 Na1 O5 73.4(3) . .
O6 Na1 O5 89.7(3) 2 3
O6 Na1 O5 73.4(3) 3 3
O6 Na1 O5 166.4(4) . 3
O5 Na1 O5 93.1(4) . 3
O6 Na1 O5 73.4(3) 2 2
O6 Na1 O5 166.4(4) 3 2
O6 Na1 O5 89.7(3) . 2
O5 Na1 O5 93.1(4) . 2
O5 Na1 O5 93.1(4) 3 2
O6 Na1 C4 21.5(4) 2 2
O6 Na1 C4 124.7(4) 3 2
O6 Na1 C4 101.2(4) . 2
O5 Na1 C4 144.9(5) . 2
O5 Na1 C4 90.9(4) 3 2
O5 Na1 C4 51.9(4) 2 2
O6 Na1 C4 101.2(4) 2 3
O6 Na1 C4 21.5(4) 3 3
O6 Na1 C4 124.7(4) . 3
O5 Na1 C4 90.9(4) . 3
O5 Na1 C4 51.9(4) 3 3
O5 Na1 C4 144.9(5) 2 3
C4 Na1 C4 118.26(14) 2 3
O6 Na1 C4 124.7(4) 2 .
O6 Na1 C4 101.2(4) 3 .
O6 Na1 C4 21.5(4) . .
O5 Na1 C4 51.9(4) . .
O5 Na1 C4 144.9(5) 3 .
O5 Na1 C4 90.9(4) 2 .
C4 Na1 C4 118.26(14) 2 .
C4 Na1 C4 118.26(14) 3 .
O6 Na1 C3 51.3(4) 2 2
O6 Na1 C3 151.5(4) 3 2
O6 Na1 C3 96.7(4) . 2
O5 Na1 C3 115.3(4) . 2
O5 Na1 C3 90.8(4) 3 2
O5 Na1 C3 22.2(4) 2 2
C4 Na1 C3 29.8(3) 2 2
C4 Na1 C3 136.6(2) 3 2
C4 Na1 C3 105.1(2) . 2
O6 Na1 C3 151.5(4) 2 .
O6 Na1 C3 96.7(4) 3 .
O6 Na1 C3 51.3(4) . .
O5 Na1 C3 22.2(4) . .
O5 Na1 C3 115.3(4) 3 .
O5 Na1 C3 90.8(4) 2 .
C4 Na1 C3 136.6(2) 2 .
C4 Na1 C3 105.1(2) 3 .
C4 Na1 C3 29.8(3) . .
C3 Na1 C3 111.6(3) 2 .
O6 Na1 C3 96.7(4) 2 3
O6 Na1 C3 51.3(4) 3 3
O6 Na1 C3 151.5(4) . 3
O5 Na1 C3 90.8(4) . 3
O5 Na1 C3 22.2(4) 3 3
O5 Na1 C3 115.3(4) 2 3
C4 Na1 C3 105.1(2) 2 3
C4 Na1 C3 29.8(3) 3 3
C4 Na1 C3 136.6(2) . 3
C3 Na1 C3 111.6(3) 2 3
C3 Na1 C3 111.6(3) . 3
O3 C1 O1 127.1(16) . .
O3 C1 C2 116.6(18) . .
O1 C1 C2 116.2(16) . .
O3 C1 Na2 44.3(11) . .
O1 C1 Na2 169.6(11) . .
C2 C1 Na2 73.0(13) . .
O4 C2 O2 128.2(17) . .
O4 C2 C1 120.4(19) . .
O2 C2 C1 111.4(17) . .
O4 C2 Na2 42.6(11) . .
O2 C2 Na2 169.5(13) . .
C1 C2 Na2 77.8(12) . .
O1 Fe2 O1 91.7(6) . 2
O1 Fe2 O1 91.7(6) . 3
O1 Fe2 O1 91.7(6) 2 3
O1 Fe2 O2 81.5(4) . .
O1 Fe2 O2 172.1(5) 2 .
O1 Fe2 O2 92.6(5) 3 .
O1 Fe2 O2 172.1(5) . 3
O1 Fe2 O2 92.6(5) 2 3
O1 Fe2 O2 81.5(4) 3 3
O2 Fe2 O2 94.6(5) . 3
O1 Fe2 O2 92.6(5) . 2
O1 Fe2 O2 81.5(4) 2 2
O1 Fe2 O2 172.1(5) 3 2
O2 Fe2 O2 94.6(5) . 2
O2 Fe2 O2 94.6(5) 3 2
O9 Mg2 O9 93.3(8) . 3_565
O9 Mg2 O9 93.3(8) . 2_665
O9 Mg2 O9 93.3(8) 3_565 2_665
O9 Mg2 O10 177.8(9) . 2_665
O9 Mg2 O10 86.8(5) 3_565 2_665
O9 Mg2 O10 88.9(5) 2_665 2_665
O9 Mg2 O10 86.8(5) . 3_565
O9 Mg2 O10 88.9(5) 3_565 3_565
O9 Mg2 O10 177.8(9) 2_665 3_565
O10 Mg2 O10 91.0(8) 2_665 3_565
O9 Mg2 O10 88.9(5) . .
O9 Mg2 O10 177.8(9) 3_565 .
O9 Mg2 O10 86.8(5) 2_665 .
O10 Mg2 O10 91.0(8) 2_665 .
O10 Mg2 O10 91.0(8) 3_565 .
O4 Na2 O4 98.0(11) 2_655 3_665
O4 Na2 O4 98.0(11) 2_655 .
O4 Na2 O4 98.0(11) 3_665 .
O4 Na2 O3 163.5(4) 2_655 .
O4 Na2 O3 96.0(4) 3_665 .
O4 Na2 O3 71.4(3) . .
O4 Na2 O3 71.4(3) 2_655 2_655
O4 Na2 O3 163.5(4) 3_665 2_655
O4 Na2 O3 96.0(4) . 2_655
O3 Na2 O3 96.7(11) . 2_655
O4 Na2 O3 96.0(4) 2_655 3_665
O4 Na2 O3 71.4(3) 3_665 3_665
O4 Na2 O3 163.5(4) . 3_665
O3 Na2 O3 96.7(11) . 3_665
O3 Na2 O3 96.7(11) 2_655 3_665
O4 Na2 C2 119.3(10) 2_655 .
O4 Na2 C2 96.4(8) 3_665 .
O4 Na2 C2 21.5(4) . .
O3 Na2 C2 50.1(5) . .
O3 Na2 C2 99.8(5) 2_655 .
O3 Na2 C2 144.2(8) 3_665 .
O4 Na2 C2 21.5(4) 2_655 2_655
O4 Na2 C2 119.3(10) 3_665 2_655
O4 Na2 C2 96.4(8) . 2_655
O3 Na2 C2 144.2(8) . 2_655
O3 Na2 C2 50.1(5) 2_655 2_655
O3 Na2 C2 99.8(5) 3_665 2_655
C2 Na2 C2 115.1(5) . 2_655
O4 Na2 C2 96.4(8) 2_655 3_665
O4 Na2 C2 21.5(4) 3_665 3_665
O4 Na2 C2 119.3(10) . 3_665
O3 Na2 C2 99.8(5) . 3_665
O3 Na2 C2 144.2(8) 2_655 3_665
O3 Na2 C2 50.1(5) 3_665 3_665
C2 Na2 C2 115.1(5) . 3_665
C2 Na2 C2 115.1(5) 2_655 3_665
O4 Na2 C1 147.8(9) 2_655 .
O4 Na2 C1 94.4(5) 3_665 .
O4 Na2 C1 50.7(4) . .
O3 Na2 C1 21.1(4) . .
O3 Na2 C1 101.2(8) 2_655 .
O3 Na2 C1 116.2(10) 3_665 .
C2 Na2 C1 29.2(4) . .
C2 Na2 C1 137.4(3) 2_655 .
C2 Na2 C1 105.5(3) 3_665 .
O4 Na2 C1 50.7(4) 2_655 2_655
O4 Na2 C1 147.8(9) 3_665 2_655
O4 Na2 C1 94.4(5) . 2_655
O3 Na2 C1 116.2(10) . 2_655
O3 Na2 C1 21.1(4) 2_655 2_655
O3 Na2 C1 101.2(8) 3_665 2_655
C2 Na2 C1 105.5(3) . 2_655
C2 Na2 C1 29.2(4) 2_655 2_655
C2 Na2 C1 137.4(3) 3_665 2_655
C1 Na2 C1 116.3(5) . 2_655
O4 Na2 C1 94.4(5) 2_655 3_665
O4 Na2 C1 50.7(4) 3_665 3_665
O4 Na2 C1 147.8(9) . 3_665
O3 Na2 C1 101.2(8) . 3_665
O3 Na2 C1 116.2(10) 2_655 3_665
O3 Na2 C1 21.1(4) 3_665 3_665
C2 Na2 C1 137.4(3) . 3_665
C2 Na2 C1 105.5(3) 2_655 3_665
C2 Na2 C1 29.2(4) 3_665 3_665
C1 Na2 C1 116.2(5) . 3_665
C1 Na2 C1 116.3(5) 2_655 3_665
C2 O2 Fe2 115.7(11) . .
C1 O3 Na2 114.6(14) . .
O5 C3 O8 126.0(12) . .
O5 C3 C4 117.1(14) . .
O8 C3 C4 116.8(13) . .
O5 C3 Na1 44.9(7) . .
O8 C3 Na1 170.1(9) . .
C4 C3 Na1 72.5(9) . .
C2 O4 Na2 115.9(13) . .
O6 C4 O7 125.4(14) . .
O6 C4 C3 121.7(15) . .
O7 C4 C3 112.8(13) . .
O6 C4 Na1 44.0(8) . .
O7 C4 Na1 169.5(10) . .
C3 C4 Na1 77.7(9) . .
C4 O6 Na1 114.4(10) . .
C3 O5 Na1 112.8(9) . .
Mg1 O12 H12A 110.5 . .
Mg1 O12 H12B 110.6 . .
H12A O12 H12B 107.3 . .
Mg1 O11 H11A 111.6 . .
Mg1 O11 H11B 111.2 . .
H11A O11 H11B 106.3 . .
Mg2 O10 H10A 112.5 . .
Mg2 O10 H10B 111.0 . .
H10A O10 H10B 105.7 . .
Mg2 O9 H9A 115.2 . .
Mg2 O9 H9B 115.6 . .
H9A O9 H9B 102.0 . .
C3 O8 Fe1 112.8(8) . .
C4 O7 Fe1 115.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O7 2.021(10) .
Fe1 O7 2.021(10) 3_565
Fe1 O7 2.021(10) 2_665
Fe1 O8 2.042(9) 3_565
Fe1 O8 2.042(9) 2_665
Fe1 O8 2.042(9) .
O1 C1 1.28(2) .
O1 Fe2 1.966(12) .
Mg1 O12 2.053(13) 2_655
Mg1 O12 2.053(13) 3_665
Mg1 O12 2.053(13) .
Mg1 O11 2.118(14) .
Mg1 O11 2.118(14) 2_655
Mg1 O11 2.118(14) 3_665
Na1 O6 2.298(11) 2
Na1 O6 2.298(11) 3
Na1 O6 2.298(11) .
Na1 O5 2.362(13) .
Na1 O5 2.362(13) 3
Na1 O5 2.362(13) 2
Na1 C4 3.009(15) 2
Na1 C4 3.009(15) 3
Na1 C4 3.009(15) .
Na1 C3 3.083(14) 2
Na1 C3 3.083(14) .
Na1 C3 3.083(14) 3
C1 O3 1.22(2) .
C1 C2 1.54(2) .
C1 Na2 3.088(18) .
C2 O4 1.23(2) .
C2 O2 1.31(2) .
C2 Na2 3.02(2) .
Fe2 O2 1.993(10) .
Fe2 O2 1.993(11) 3
Fe2 O2 1.993(10) 2
Mg2 O9 2.043(15) .
Mg2 O9 2.043(15) 3_565
Mg2 O9 2.043(15) 2_665
Mg2 O10 2.099(17) 2_665
Mg2 O10 2.099(17) 3_565
Mg2 O10 2.099(17) .
Na2 O4 2.27(2) 2_655
Na2 O4 2.27(2) 3_665
Na2 O4 2.27(2) .
Na2 O3 2.37(2) .
Na2 O3 2.37(2) 2_655
Na2 O3 2.37(2) 3_665
C3 O5 1.266(17) .
C3 O8 1.279(17) .
C3 C4 1.566(14) .
C4 O6 1.212(19) .
C4 O7 1.292(18) .
O12 H12A 0.9834 .
O12 H12B 0.9833 .
O11 H11A 1.0013 .
O11 H11B 1.0002 .
O10 H10A 1.0056 .
O10 H10B 1.0019 .
O9 H9A 1.0719 .
O9 H9B 1.0692 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Fe2 O1 C1 O3 -172.3(16)
Fe2 O1 C1 C2 4.4(16)
Fe2 O1 C1 Na2 155(6)
O3 C1 C2 O4 -5.8(18)
O1 C1 C2 O4 177.1(16)
Na2 C1 C2 O4 2.4(12)
O3 C1 C2 O2 177.0(17)
O1 C1 C2 O2 0.0(16)
Na2 C1 C2 O2 -174.7(13)
O3 C1 C2 Na2 -8.3(13)
O1 C1 C2 Na2 174.7(13)
O4 C2 O2 Fe2 178.8(14)
C1 C2 O2 Fe2 -4.4(15)
Na2 C2 O2 Fe2 -155(5)
O1 C1 O3 Na2 -172.0(14)
C2 C1 O3 Na2 11.3(18)
O2 C2 O4 Na2 173.1(14)
C1 C2 O4 Na2 -3.5(18)
O5 C3 C4 O6 8.1(13)
O8 C3 C4 O6 -173.7(14)
Na1 C3 C4 O6 2.7(10)
O5 C3 C4 O7 -175.3(13)
O8 C3 C4 O7 2.9(11)
Na1 C3 C4 O7 179.3(10)
O5 C3 C4 Na1 5.4(9)
O8 C3 C4 Na1 -176.4(10)
O7 C4 O6 Na1 -180.0(10)
C3 C4 O6 Na1 -3.8(13)
O8 C3 O5 Na1 174.7(10)
C4 C3 O5 Na1 -7.2(12)
O5 C3 O8 Fe1 169.2(11)
C4 C3 O8 Fe1 -8.9(11)
O6 C4 O7 Fe1 -178.8(11)
C3 C4 O7 Fe1 4.8(11)
Na1 C4 O7 Fe1 -179(4)
