#------------------------------------------------------------------------------
#$Date: 2019-04-03 01:28:51 +0300 (Wed, 03 Apr 2019) $
#$Revision: 214453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/08/1550828.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_1550828
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+, H6 O3'
_chemical_formula_sum            'C6 H18 Fe Mg Na O21'
_chemical_formula_weight         529.35
_chemical_name_common            'Stepanovite, hexagonal polzmorph'
_chemical_name_systematic
'sodium magnesium iron(III) oxalate nonahydrate'
_chemical_properties_physical
'photo-sensitive, moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_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            6
_cell_length_a                   16.9954(12)
_cell_length_b                   16.9954(12)
_cell_length_c                   12.3838(10)
_cell_measurement_reflns_used    82752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.425
_cell_measurement_theta_min      4.788
_cell_volume                     3097.8(4)
_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      297
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.780
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1626
_exptl_crystal_recrystallization_method Water
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+1.4381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4591
_reflns_number_total             5364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05088k2.cif
_cod_data_source_block           StepII_297K
_cod_original_cell_volume        3097.8(5)
_cod_database_code               1550828
_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'
'-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_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 0.67205(6) 0.67644(3) 0.49287(9) 0.00930(10) Uani 1 1 d . . .
Mg1 Mg 0.333333 0.666667 0.4897(3) 0.0106(6) Uani 1 3 d S T P
Na1 Na 0.34305(8) 0.3385(2) 0.4933(4) 0.0102(2) Uani 1 1 d . . .
O1 O 0.7366(2) 0.6296(2) 0.3997(3) 0.0128(7) Uani 1 1 d . . .
C1 C 0.8102(3) 0.6370(3) 0.4419(3) 0.0103(8) Uani 1 1 d . . .
Mg2 Mg 0.666667 0.333333 0.5042(2) 0.0093(5) Uani 1 3 d S T P
O2 O 0.7871(2) 0.7229(2) 0.5786(3) 0.0121(7) Uani 1 1 d . . .
C2 C 0.8403(3) 0.6936(3) 0.5476(3) 0.0105(8) Uani 1 1 d . . .
O3 O 0.8534(2) 0.6034(2) 0.4064(3) 0.0116(7) Uani 1 1 d . . .
Mg3 Mg 0.000000 0.000000 0.4957(3) 0.0089(3) Uani 1 3 d S T P
C3 C 0.5295(3) 0.5026(3) 0.5470(4) 0.0108(9) Uani 1 1 d . . .
O4 O 0.9103(2) 0.7072(2) 0.5912(3) 0.0160(7) Uani 1 1 d . . .
C4 C 0.4999(3) 0.5299(3) 0.4418(4) 0.0101(9) Uani 1 1 d . . .
O5 O 0.6098(2) 0.5606(2) 0.5797(3) 0.0134(8) Uani 1 1 d . . .
C5 C 0.6385(3) 0.8179(4) 0.5468(4) 0.0116(8) Uani 1 1 d . . .
O6 O 0.5555(3) 0.6102(2) 0.4082(3) 0.0128(8) Uani 1 1 d . . .
C6 C 0.6988(3) 0.8500(3) 0.4445(3) 0.0093(8) Uani 1 1 d . . .
O7 O 0.4774(2) 0.4295(2) 0.5896(3) 0.0155(7) Uani 1 1 d . . .
O8 O 0.4283(2) 0.4748(2) 0.3982(3) 0.0167(8) Uani 1 1 d . . .
O9 O 0.6266(2) 0.7429(2) 0.5849(3) 0.0124(7) Uani 1 1 d . . .
O10 O 0.7162(2) 0.7902(2) 0.4050(3) 0.0137(7) Uani 1 1 d . . .
O11 O 0.7257(2) 0.9260(2) 0.4077(3) 0.0141(7) Uani 1 1 d . . .
O12 O 0.6070(2) 0.8640(2) 0.5830(3) 0.0151(8) Uani 1 1 d . . .
O13 O 0.2529(2) 0.5554(2) 0.3928(3) 0.0139(7) Uani 1 1 d D . .
H13B H 0.268(3) 0.529(3) 0.344(3) 0.015 Uiso 1 1 d . U .
H13A H 0.2004(18) 0.539(3) 0.381(4) 0.015(12) Uiso 1 1 d D . .
O14 O 0.3635(2) 0.5847(2) 0.5831(3) 0.0140(7) Uani 1 1 d D . .
H14B H 0.382(4) 0.605(4) 0.642(3) 0.07(2) Uiso 1 1 d D . .
H14A H 0.336(3) 0.5286(17) 0.587(4) 0.013(12) Uiso 1 1 d D . .
O15 O 0.7778(2) 0.4129(2) 0.4086(2) 0.0155(6) Uani 1 1 d D . .
H15B H 0.794(3) 0.4656(19) 0.401(4) 0.024(14) Uiso 1 1 d D . .
H15A H 0.800(3) 0.397(3) 0.358(3) 0.015 Uiso 1 1 d . U .
O16 O 0.5552(2) 0.2503(2) 0.5994(2) 0.0154(6) Uani 1 1 d D . .
H16B H 0.518(2) 0.1938(18) 0.598(4) 0.019(12) Uiso 1 1 d D . .
H16A H 0.555(5) 0.277(4) 0.655(3) 0.07(2) Uiso 1 1 d D . .
O17 O 0.11135(19) 0.0811(2) 0.3998(2) 0.0148(5) Uani 1 1 d D . .
H17B H 0.134(3) 0.063(3) 0.350(3) 0.015 Uiso 1 1 d . U .
H17A H 0.126(3) 0.1330(18) 0.394(4) 0.021(12) Uiso 1 1 d D . .
O18 O -0.11146(19) -0.08199(19) 0.5896(2) 0.0138(5) Uani 1 1 d . . .
H18B H -0.108(4) -0.048(4) 0.644(5) 0.06(2) Uiso 1 1 d . . .
H18A H -0.145(3) -0.139(3) 0.593(3) 0.015(11) Uiso 1 1 d . . .
O19 O 0.16024(18) 0.15759(17) 0.7422(3) 0.0126(5) Uani 1 1 d D . .
H19B H 0.196(2) 0.172(3) 0.697(3) 0.015 Uiso 1 1 d . U .
H19A H 0.172(3) 0.200(3) 0.779(4) 0.035(14) Uiso 1 1 d D . .
O20 O 0.6615(2) 0.49076(19) 0.2484(3) 0.0134(6) Uani 1 1 d . . .
H20B H 0.690(4) 0.538(4) 0.279(5) 0.042(14) Uiso 1 1 d . . .
H20A H 0.638(3) 0.503(3) 0.198(4) 0.018(11) Uiso 1 1 d . . .
O21 O 0.3367(3) 0.5078(2) 0.2409(3) 0.0126(5) Uani 1 1 d D . .
H21B H 0.314(3) 0.468(3) 0.200(4) 0.015 Uiso 1 1 d . U .
H21A H 0.374(3) 0.499(3) 0.269(4) 0.025(13) 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'
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'
Mg Mg 0.0486 0.0363 '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'
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
O2 Fe1 O10 94.95(11) . .
O2 Fe1 O1 80.92(15) . .
O10 Fe1 O1 93.15(14) . .
O2 Fe1 O9 92.98(14) . .
O10 Fe1 O9 80.21(10) . .
O1 Fe1 O9 170.62(10) . .
O2 Fe1 O6 170.72(10) . .
O10 Fe1 O6 92.63(14) . .
O1 Fe1 O6 93.35(15) . .
O9 Fe1 O6 93.57(16) . .
O2 Fe1 O5 91.94(14) . .
O10 Fe1 O5 171.72(15) . .
O1 Fe1 O5 92.46(12) . .
O9 Fe1 O5 94.87(15) . .
O6 Fe1 O5 80.96(9) . .
O14 Mg1 O14 91.59(19) 3_565 2_665
O14 Mg1 O14 91.59(19) 3_565 .
O14 Mg1 O14 91.59(19) 2_665 .
O14 Mg1 O13 88.99(13) 3_565 3_565
O14 Mg1 O13 89.54(14) 2_665 3_565
O14 Mg1 O13 178.7(2) . 3_565
O14 Mg1 O13 89.53(14) 3_565 .
O14 Mg1 O13 178.7(2) 2_665 .
O14 Mg1 O13 88.99(13) . .
O13 Mg1 O13 89.88(18) 3_565 .
O14 Mg1 O13 178.7(2) 3_565 2_665
O14 Mg1 O13 88.99(13) 2_665 2_665
O14 Mg1 O13 89.53(14) . 2_665
O13 Mg1 O13 89.88(18) 3_565 2_665
O13 Mg1 O13 89.88(18) . 2_665
O8 Na1 O7 71.72(10) . .
O8 Na1 O4 165.64(13) . 2_655
O7 Na1 O4 98.12(19) . 2_655
O8 Na1 O11 102.45(19) . 3_565
O7 Na1 O11 166.3(2) . 3_565
O4 Na1 O11 89.60(12) 2_655 3_565
O8 Na1 O12 92.64(19) . 3_565
O7 Na1 O12 95.25(19) . 3_565
O4 Na1 O12 98.51(18) 2_655 3_565
O11 Na1 O12 72.37(10) 3_565 3_565
O8 Na1 O3 98.97(18) . 2_655
O7 Na1 O3 95.36(13) . 2_655
O4 Na1 O3 71.34(16) 2_655 2_655
O11 Na1 O3 97.78(17) 3_565 2_655
O12 Na1 O3 166.25(12) 3_565 2_655
O8 Na1 C6 99.99(17) . 3_565
O7 Na1 C6 145.5(2) . 3_565
O4 Na1 C6 94.08(13) 2_655 3_565
O11 Na1 C6 21.56(12) 3_565 3_565
O12 Na1 C6 50.85(13) 3_565 3_565
O3 Na1 C6 119.18(16) 2_655 3_565
O8 Na1 C1 120.37(18) . 2_655
O7 Na1 C1 101.15(15) . 2_655
O4 Na1 C1 50.34(14) 2_655 2_655
O11 Na1 C1 92.45(16) 3_565 2_655
O12 Na1 C1 146.30(16) 3_565 2_655
O3 Na1 C1 21.41(12) 2_655 2_655
C6 Na1 C1 111.42(13) 3_565 2_655
O8 Na1 C5 97.70(17) . 3_565
O7 Na1 C5 116.87(19) . 3_565
O4 Na1 C5 95.98(15) 2_655 3_565
O11 Na1 C5 50.72(12) 3_565 3_565
O12 Na1 C5 21.66(12) 3_565 3_565
O3 Na1 C5 147.03(15) 2_655 3_565
C6 Na1 C5 29.25(9) 3_565 3_565
C1 Na1 C5 133.26(10) 2_655 3_565
O8 Na1 C2 148.88(18) . 2_655
O7 Na1 C2 101.71(17) . 2_655
O4 Na1 C2 21.08(12) 2_655 2_655
O11 Na1 C2 89.55(13) 3_565 2_655
O12 Na1 C2 118.44(17) 3_565 2_655
O3 Na1 C2 50.54(14) 2_655 2_655
C6 Na1 C2 101.20(9) 3_565 2_655
C1 Na1 C2 29.33(11) 2_655 2_655
C5 Na1 C2 111.84(12) 3_565 2_655
O8 Na1 C4 21.29(12) . .
O7 Na1 C4 50.44(13) . .
O4 Na1 C4 147.39(17) 2_655 .
O11 Na1 C4 122.97(19) 3_565 .
O12 Na1 C4 93.52(16) 3_565 .
O3 Na1 C4 99.97(15) 2_655 .
C6 Na1 C4 116.72(16) 3_565 .
C1 Na1 C4 119.60(13) 2_655 .
C5 Na1 C4 105.77(15) 3_565 .
C2 Na1 C4 141.09(11) 2_655 .
O8 Na1 C3 50.49(13) . .
O7 Na1 C3 21.24(12) . .
O4 Na1 C3 118.85(18) 2_655 .
O11 Na1 C3 150.91(19) 3_565 .
O12 Na1 C3 95.84(17) 3_565 .
O3 Na1 C3 97.22(13) 2_655 .
C6 Na1 C3 137.80(16) 3_565 .
C1 Na1 C3 109.97(11) 2_655 .
C5 Na1 C3 115.28(16) 3_565 .
C2 Na1 C3 119.10(14) 2_655 .
C4 Na1 C3 29.22(7) . .
C1 O1 Fe1 114.8(3) . .
O3 C1 O1 125.9(4) . .
O3 C1 C2 120.4(4) . .
O1 C1 C2 113.7(3) . .
O3 C1 Na1 45.4(2) . 3_665
O1 C1 Na1 168.3(3) . 3_665
C2 C1 Na1 75.7(2) . 3_665
O15 Mg2 O15 90.29(17) . 3_665
O15 Mg2 O15 90.29(17) . 2_655
O15 Mg2 O15 90.29(17) 3_665 2_655
O15 Mg2 O16 90.47(13) . 3_665
O15 Mg2 O16 178.50(14) 3_665 3_665
O15 Mg2 O16 88.41(12) 2_655 3_665
O15 Mg2 O16 178.50(14) . .
O15 Mg2 O16 88.41(12) 3_665 .
O15 Mg2 O16 90.47(13) 2_655 .
O16 Mg2 O16 90.85(17) 3_665 .
O15 Mg2 O16 88.41(12) . 2_655
O15 Mg2 O16 90.47(13) 3_665 2_655
O15 Mg2 O16 178.50(15) 2_655 2_655
O16 Mg2 O16 90.85(17) 3_665 2_655
O16 Mg2 O16 90.85(17) . 2_655
C2 O2 Fe1 115.1(3) . .
O4 C2 O2 127.0(4) . .
O4 C2 C1 118.6(4) . .
O2 C2 C1 114.4(4) . .
O4 C2 Na1 43.9(2) . 3_665
O2 C2 Na1 169.2(3) . 3_665
C1 C2 Na1 74.9(2) . 3_665
C1 O3 Na1 113.2(3) . 3_665
O18 Mg3 O18 91.24(19) 3 .
O18 Mg3 O18 91.24(19) 3 2
O18 Mg3 O18 91.24(19) . 2
O18 Mg3 O17 179.3(2) 3 3
O18 Mg3 O17 88.94(12) . 3
O18 Mg3 O17 89.47(12) 2 3
O18 Mg3 O17 88.94(11) 3 2
O18 Mg3 O17 89.47(12) . 2
O18 Mg3 O17 179.3(2) 2 2
O17 Mg3 O17 90.35(19) 3 2
O18 Mg3 O17 89.47(12) 3 .
O18 Mg3 O17 179.3(2) . .
O18 Mg3 O17 88.94(12) 2 .
O17 Mg3 O17 90.35(19) 3 .
O17 Mg3 O17 90.35(19) 2 .
O7 C3 O5 126.4(5) . .
O7 C3 C4 119.1(5) . .
O5 C3 C4 114.5(5) . .
O7 C3 Na1 43.8(2) . .
O5 C3 Na1 169.3(4) . .
C4 C3 Na1 75.4(3) . .
C2 O4 Na1 115.0(3) . 3_665
O8 C4 O6 126.2(5) . .
O8 C4 C3 119.2(5) . .
O6 C4 C3 114.6(5) . .
O8 C4 Na1 43.9(2) . .
O6 C4 Na1 169.8(4) . .
C3 C4 Na1 75.4(3) . .
C3 O5 Fe1 114.7(3) . .
O12 C5 O9 126.7(4) . .
O12 C5 C6 119.6(5) . .
O9 C5 C6 113.8(5) . .
O12 C5 Na1 45.0(3) . 2_665
O9 C5 Na1 170.5(3) . 2_665
C6 C5 Na1 74.8(3) . 2_665
C4 O6 Fe1 114.9(3) . .
O11 C6 O10 125.4(4) . .
O11 C6 C5 120.7(5) . .
O10 C6 C5 113.9(5) . .
O11 C6 Na1 45.1(2) . 2_665
O10 C6 Na1 168.9(3) . 2_665
C5 C6 Na1 75.9(3) . 2_665
C3 O7 Na1 114.9(3) . .
C4 O8 Na1 114.8(3) . .
C5 O9 Fe1 115.9(3) . .
C6 O10 Fe1 115.5(3) . .
C6 O11 Na1 113.3(3) . 2_665
C5 O12 Na1 113.4(3) . 2_665
Mg1 O13 H13B 131(3) . .
Mg1 O13 H13A 122(3) . .
H13B O13 H13A 104(4) . .
Mg1 O14 H14B 113(5) . .
Mg1 O14 H14A 128(3) . .
H14B O14 H14A 108(5) . .
Mg2 O15 H15B 120(4) . .
Mg2 O15 H15A 128(3) . .
H15B O15 H15A 108(5) . .
Mg2 O16 H16B 132(3) . .
Mg2 O16 H16A 111(5) . .
H16B O16 H16A 116(6) . .
Mg3 O17 H17B 126(3) . .
Mg3 O17 H17A 118(3) . .
H17B O17 H17A 113(5) . .
Mg3 O18 H18B 105(4) . .
Mg3 O18 H18A 132(3) . .
H18B O18 H18A 121(5) . .
H19B O19 H19A 110(4) . .
H20B O20 H20A 104(5) . .
H21B O21 H21A 102(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.008(4) .
Fe1 O10 2.009(4) .
Fe1 O1 2.010(4) .
Fe1 O9 2.011(4) .
Fe1 O6 2.015(4) .
Fe1 O5 2.017(4) .
Mg1 O14 2.063(4) 3_565
Mg1 O14 2.063(4) 2_665
Mg1 O14 2.063(4) .
Mg1 O13 2.073(4) 3_565
Mg1 O13 2.073(4) .
Mg1 O13 2.073(4) 2_665
Na1 O8 2.345(5) .
Na1 O7 2.345(4) .
Na1 O4 2.350(5) 2_655
Na1 O11 2.357(4) 3_565
Na1 O12 2.363(5) 3_565
Na1 O3 2.370(5) 2_655
Na1 C6 3.054(5) 3_565
Na1 C1 3.059(6) 2_655
Na1 C5 3.070(6) 3_565
Na1 C2 3.070(6) 2_655
Na1 C4 3.070(5) .
Na1 C3 3.070(5) .
O1 C1 1.304(6) .
C1 O3 1.215(6) .
C1 C2 1.552(6) .
Mg2 O15 2.060(4) .
Mg2 O15 2.060(4) 3_665
Mg2 O15 2.060(4) 2_655
Mg2 O16 2.072(4) 3_665
Mg2 O16 2.072(4) .
Mg2 O16 2.072(4) 2_655
O2 C2 1.289(6) .
C2 O4 1.218(6) .
Mg3 O18 2.060(4) 3
Mg3 O18 2.060(4) .
Mg3 O18 2.060(4) 2
Mg3 O17 2.069(4) 3
Mg3 O17 2.069(4) 2
Mg3 O17 2.069(4) .
C3 O7 1.227(6) .
C3 O5 1.286(5) .
C3 C4 1.549(4) .
C4 O8 1.229(6) .
C4 O6 1.280(6) .
C5 O12 1.234(6) .
C5 O9 1.276(6) .
C5 C6 1.546(5) .
C6 O11 1.222(6) .
C6 O10 1.289(6) .
O13 H13B 0.86(4) .
O13 H13A 0.80(2) .
O14 H14B 0.80(3) .
O14 H14A 0.83(2) .
O15 H15B 0.80(3) .
O15 H15A 0.84(4) .
O16 H16B 0.85(3) .
O16 H16A 0.83(3) .
O17 H17B 0.87(4) .
O17 H17A 0.79(2) .
O18 H18B 0.87(5) .
O18 H18A 0.84(4) .
O19 H19B 0.77(4) .
O19 H19A 0.79(3) .
O20 H20B 0.80(6) .
O20 H20A 0.82(4) .
O21 H21B 0.78(5) .
O21 H21A 0.79(3) .
