#------------------------------------------------------------------------------
#$Date: 2019-04-03 01:28:51 +0300 (Wed, 03 Apr 2019) $
#$Revision: 214453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/08/1550829.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_1550829
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 polymorph'
_chemical_name_systematic
'sodium magnesium iron(III) oxalate nonahydrate'
_chemical_properties_physical
'moisture-sensitive, photo-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                   17.0033(11)
_cell_length_b                   17.0033(11)
_cell_length_c                   12.4160(8)
_cell_measurement_reflns_used    174810
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.556
_cell_measurement_theta_min      4.789
_cell_volume                     3108.7(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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            168331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.871
_diffrn_reflns_theta_min         2.767
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_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         0.478
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.148(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         12725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0351
_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)+(0.0429P)²+0.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11489
_reflns_number_total             12725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05088k2.cif
_cod_data_source_block           StepII_100
_cod_original_cell_volume        3108.7(4)
_cod_database_code               1550829
_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 0.33871(2) 0.32888(2) 0.50060(4) 0.00742(4) Uani 1 1 d . . .
Na1 Na 0.00970(4) 0.33807(9) 0.50093(17) 0.01034(9) Uani 1 1 d . . .
Mg1 Mg 0.333333 0.666667 0.48948(11) 0.0084(2) Uani 1 3 d S T P
O1 O 0.27689(9) 0.38268(9) 0.41410(13) 0.0112(2) Uani 1 1 d . . .
C1 C 0.19671(11) 0.36122(11) 0.44711(16) 0.0092(3) Uani 1 1 d . . .
Mg2 Mg 0.666667 0.333333 0.49811(15) 0.00833(12) Uani 1 3 d S T P
O2 O 0.22252(10) 0.27891(9) 0.58596(13) 0.0109(2) Uani 1 1 d . . .
C2 C 0.16725(11) 0.30439(12) 0.55232(15) 0.0089(3) Uani 1 1 d . . .
O3 O 0.09517(10) 0.28695(11) 0.59517(14) 0.0149(3) Uani 1 1 d . . .
C3 C 0.47612(11) 0.50566(12) 0.55221(15) 0.0089(3) Uani 1 1 d . . .
Mg3 Mg 0.000000 0.000000 0.50447(13) 0.00951(19) Uani 1 3 d S T P
O4 O 0.14466(9) 0.38193(10) 0.40416(13) 0.0137(2) Uani 1 1 d . . .
C4 C 0.50706(12) 0.47956(11) 0.44697(15) 0.0088(2) Uani 1 1 d . . .
O5 O 0.40303(9) 0.43982(9) 0.59373(12) 0.0107(2) Uani 1 1 d . . .
C5 C 0.30503(11) 0.15399(12) 0.44735(15) 0.0089(2) Uani 1 1 d . . .
O6 O 0.45425(10) 0.39741(9) 0.41552(13) 0.0107(2) Uani 1 1 d . . .
C6 C 0.36520(11) 0.18220(12) 0.55001(15) 0.0090(2) Uani 1 1 d . . .
O7 O 0.57692(10) 0.53601(9) 0.40228(13) 0.0142(2) Uani 1 1 d . . .
O8 O 0.52014(10) 0.58300(9) 0.58806(13) 0.0120(2) Uani 1 1 d . . .
O9 O 0.29302(10) 0.21685(10) 0.40828(13) 0.0113(2) Uani 1 1 d . . .
O10 O 0.38244(10) 0.25977(9) 0.58862(13) 0.0111(2) Uani 1 1 d . . .
O11 O 0.27309(10) 0.07639(9) 0.41161(14) 0.0128(2) Uani 1 1 d . . .
O12 O 0.39226(9) 0.13305(10) 0.58649(13) 0.0130(2) Uani 1 1 d . . .
O13 O 0.11133(11) 0.08119(10) 0.60121(13) 0.0137(2) Uani 1 1 d . . .
H13B H 0.1233(19) 0.123(2) 0.610(2) 0.021 Uiso 1 1 d . U .
H13A H 0.1472(19) 0.074(2) 0.648(2) 0.021 Uiso 1 1 d . U .
O14 O 0.03082(10) 0.11189(10) 0.41083(13) 0.0137(2) Uani 1 1 d . . .
H14B H -0.001(2) 0.1433(19) 0.405(3) 0.021 Uiso 1 1 d . U .
H14A H 0.056(2) 0.112(2) 0.356(2) 0.021 Uiso 1 1 d . U .
O15 O 0.41581(9) 0.77807(10) 0.39418(12) 0.0134(2) Uani 1 1 d . . .
H15B H 0.479(2) 0.8163(19) 0.393(2) 0.020 Uiso 1 1 d . U .
H15A H 0.387(2) 0.782(2) 0.339(2) 0.020 Uiso 1 1 d . U .
O16 O 0.25287(9) 0.55530(10) 0.58484(12) 0.0136(2) Uani 1 1 d . . .
H16B H 0.262(2) 0.520(2) 0.640(3) 0.020 Uiso 1 1 d . U .
H16A H 0.209(2) 0.5440(19) 0.591(3) 0.020 Uiso 1 1 d . U .
O17 O 0.63706(9) 0.41517(9) 0.59368(11) 0.0136(2) Uani 1 1 d . . .
H17B H 0.670(2) 0.461(2) 0.601(2) 0.020 Uiso 1 1 d . U .
H17A H 0.593(2) 0.404(2) 0.645(2) 0.020 Uiso 1 1 d . U .
O18 O 0.74815(8) 0.44468(9) 0.40369(11) 0.0127(2) Uani 1 1 d . . .
H18B H 0.718(2) 0.445(2) 0.348(2) 0.019 Uiso 1 1 d . U .
H18A H 0.8092(19) 0.4800(18) 0.400(2) 0.019 Uiso 1 1 d . U .
O19 O 0.66386(10) 0.49091(8) 0.25120(12) 0.01121(18) Uani 1 1 d . . .
H19B H 0.6425(19) 0.5025(19) 0.294(2) 0.017 Uiso 1 1 d . U .
H19A H 0.6938(19) 0.538(2) 0.213(2) 0.017 Uiso 1 1 d . U .
O20 O 0.49571(9) 0.67177(10) 0.24490(12) 0.0116(2) Uani 1 1 d D . .
H20B H 0.5162(19) 0.6427(18) 0.214(2) 0.017 Uiso 1 1 d D U .
H20A H 0.5276(19) 0.696(2) 0.293(3) 0.017 Uiso 1 1 d . U .
O21 O 0.15886(9) 0.16250(9) 0.25260(14) 0.0117(2) Uani 1 1 d . . .
H21B H 0.196(2) 0.179(2) 0.299(2) 0.018 Uiso 1 1 d . U .
H21A H 0.172(2) 0.2112(19) 0.218(3) 0.018 Uiso 1 1 d . U .
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
O10 Fe1 O5 92.84(6) . .
O10 Fe1 O6 94.88(5) . .
O5 Fe1 O6 80.95(6) . .
O10 Fe1 O1 171.79(6) . .
O5 Fe1 O1 92.47(5) . .
O6 Fe1 O1 92.13(6) . .
O10 Fe1 O9 80.59(4) . .
O5 Fe1 O9 170.70(4) . .
O6 Fe1 O9 92.99(6) . .
O1 Fe1 O9 94.81(6) . .
O10 Fe1 O2 92.24(6) . .
O5 Fe1 O2 92.97(6) . .
O6 Fe1 O2 170.85(4) . .
O1 Fe1 O2 81.24(4) . .
O9 Fe1 O2 93.85(6) . .
O3 Na1 O4 71.69(4) . .
O3 Na1 O12 102.53(9) . 2
O4 Na1 O12 166.39(8) . 2
O3 Na1 O7 165.67(6) . 3_565
O4 Na1 O7 97.88(9) . 3_565
O12 Na1 O7 89.72(6) 2 3_565
O3 Na1 O8 99.06(8) . 3_565
O4 Na1 O8 95.45(6) . 3_565
O12 Na1 O8 97.66(8) 2 3_565
O7 Na1 O8 71.61(7) 3_565 3_565
O3 Na1 O11 92.32(8) . 2
O4 Na1 O11 95.29(9) . 2
O12 Na1 O11 72.32(4) 2 2
O7 Na1 O11 98.55(8) 3_565 2
O8 Na1 O11 166.34(5) 3_565 2
O3 Na1 C6 99.94(7) . 2
O4 Na1 C6 145.50(9) . 2
O12 Na1 C6 21.53(5) 2 2
O7 Na1 C6 94.17(5) 3_565 2
O8 Na1 C6 119.04(8) 3_565 2
O11 Na1 C6 50.83(5) 2 2
O3 Na1 C3 120.53(8) . 3_565
O4 Na1 C3 101.03(6) . 3_565
O12 Na1 C3 92.52(7) 2 3_565
O7 Na1 C3 50.51(6) 3_565 3_565
O8 Na1 C3 21.49(5) 3_565 3_565
O11 Na1 C3 146.47(7) 2 3_565
C6 Na1 C3 111.49(6) 2 3_565
O3 Na1 C2 21.24(5) . .
O4 Na1 C2 50.45(5) . .
O12 Na1 C2 123.07(8) 2 .
O7 Na1 C2 147.17(8) 3_565 .
O8 Na1 C2 99.79(6) 3_565 .
O11 Na1 C2 93.55(7) 2 .
C6 Na1 C2 116.83(6) 2 .
C3 Na1 C2 119.40(5) 3_565 .
O3 Na1 C4 149.02(8) . 3_565
O4 Na1 C4 101.69(7) . 3_565
O12 Na1 C4 89.49(5) 2 3_565
O7 Na1 C4 21.30(5) 3_565 3_565
O8 Na1 C4 50.61(6) 3_565 3_565
O11 Na1 C4 118.62(8) 2 3_565
C6 Na1 C4 101.19(4) 2 3_565
C3 Na1 C4 29.29(5) 3_565 3_565
C2 Na1 C4 140.97(5) . 3_565
O3 Na1 C5 97.64(7) . 2
O4 Na1 C5 116.85(9) . 2
O12 Na1 C5 50.75(5) 2 2
O7 Na1 C5 95.88(6) 3_565 2
O8 Na1 C5 146.96(7) 3_565 2
O11 Na1 C5 21.60(5) 2 2
C6 Na1 C5 29.32(4) 2 2
C3 Na1 C5 133.30(4) 3_565 2
C2 Na1 C5 105.95(6) . 2
C4 Na1 C5 111.80(5) 3_565 2
O3 Na1 C1 50.45(5) . .
O4 Na1 C1 21.25(5) . .
O12 Na1 C1 151.02(8) 2 .
O7 Na1 C1 118.61(8) 3_565 .
O8 Na1 C1 97.17(5) 3_565 .
O11 Na1 C1 95.90(7) 2 .
C6 Na1 C1 137.92(6) 2 .
C3 Na1 C1 109.79(4) 3_565 .
C2 Na1 C1 29.23(3) . .
C4 Na1 C1 119.04(6) 3_565 .
C5 Na1 C1 115.39(6) 2 .
O16 Mg1 O16 90.42(8) . 3_565
O16 Mg1 O16 90.42(8) . 2_665
O16 Mg1 O16 90.42(8) 3_565 2_665
O16 Mg1 O15 179.08(6) . .
O16 Mg1 O15 90.11(6) 3_565 .
O16 Mg1 O15 88.82(6) 2_665 .
O16 Mg1 O15 90.10(6) . 2_665
O16 Mg1 O15 88.82(6) 3_565 2_665
O16 Mg1 O15 179.08(6) 2_665 2_665
O15 Mg1 O15 90.66(8) . 2_665
O16 Mg1 O15 88.82(6) . 3_565
O16 Mg1 O15 179.08(6) 3_565 3_565
O16 Mg1 O15 90.10(6) 2_665 3_565
O15 Mg1 O15 90.66(8) . 3_565
O15 Mg1 O15 90.66(8) 2_665 3_565
C1 O1 Fe1 114.84(12) . .
O4 C1 O1 126.40(18) . .
O4 C1 C2 119.37(17) . .
O1 C1 C2 114.22(17) . .
O4 C1 Na1 44.17(10) . .
O1 C1 Na1 169.89(13) . .
C2 C1 Na1 75.30(11) . .
O18 Mg2 O18 90.89(9) 3_665 2_655
O18 Mg2 O18 90.89(9) 3_665 .
O18 Mg2 O18 90.89(9) 2_655 .
O18 Mg2 O17 89.22(5) 3_665 3_665
O18 Mg2 O17 179.69(12) 2_655 3_665
O18 Mg2 O17 89.40(5) . 3_665
O18 Mg2 O17 89.40(5) 3_665 2_655
O18 Mg2 O17 89.21(5) 2_655 2_655
O18 Mg2 O17 179.69(11) . 2_655
O17 Mg2 O17 90.50(9) 3_665 2_655
O18 Mg2 O17 179.69(11) 3_665 .
O18 Mg2 O17 89.40(5) 2_655 .
O18 Mg2 O17 89.22(5) . .
O17 Mg2 O17 90.49(9) 3_665 .
O17 Mg2 O17 90.49(9) 2_655 .
C2 O2 Fe1 114.48(13) . .
O3 C2 O2 125.95(18) . .
O3 C2 C1 119.16(17) . .
O2 C2 C1 114.88(17) . .
O3 C2 Na1 43.75(10) . .
O2 C2 Na1 169.26(14) . .
C1 C2 Na1 75.47(11) . .
C2 O3 Na1 115.01(14) . .
O8 C3 O5 126.21(17) . .
O8 C3 C4 119.95(15) . .
O5 C3 C4 113.83(14) . .
O8 C3 Na1 45.09(10) . 2_665
O5 C3 Na1 168.46(14) . 2_665
C4 C3 Na1 75.43(9) . 2_665
O14 Mg3 O14 91.30(9) 3 .
O14 Mg3 O14 91.31(9) 3 2
O14 Mg3 O14 91.30(9) . 2
O14 Mg3 O13 89.21(6) 3 3
O14 Mg3 O13 179.00(11) . 3
O14 Mg3 O13 89.55(6) 2 3
O14 Mg3 O13 89.55(6) 3 .
O14 Mg3 O13 89.20(6) . .
O14 Mg3 O13 179.00(11) 2 .
O13 Mg3 O13 89.94(9) 3 .
O14 Mg3 O13 179.00(11) 3 2
O14 Mg3 O13 89.55(6) . 2
O14 Mg3 O13 89.20(6) 2 2
O13 Mg3 O13 89.94(9) 3 2
O13 Mg3 O13 89.94(9) . 2
C1 O4 Na1 114.58(13) . .
O7 C4 O6 126.18(17) . .
O7 C4 C3 119.42(15) . .
O6 C4 C3 114.40(15) . .
O7 C4 Na1 44.45(10) . 2_665
O6 C4 Na1 169.00(13) . 2_665
C3 C4 Na1 75.27(9) . 2_665
C3 O5 Fe1 114.84(12) . .
O11 C5 O9 126.11(18) . .
O11 C5 C6 119.75(18) . .
O9 C5 C6 114.13(17) . .
O11 C5 Na1 45.19(11) . 3
O9 C5 Na1 170.04(14) . 3
C6 C5 Na1 74.85(12) . 3
C4 O6 Fe1 114.77(12) . .
O12 C6 O10 126.06(17) . .
O12 C6 C5 120.48(18) . .
O10 C6 C5 113.46(17) . .
O12 C6 Na1 44.97(10) . 3
O10 C6 Na1 169.56(14) . 3
C5 C6 Na1 75.83(12) . 3
C4 O7 Na1 114.25(13) . 2_665
C3 O8 Na1 113.42(13) . 2_665
C5 O9 Fe1 115.25(12) . .
C6 O10 Fe1 115.84(12) . .
C5 O11 Na1 113.21(13) . 3
C6 O12 Na1 113.50(13) . 3
Mg3 O13 H13B 120(3) . .
Mg3 O13 H13A 138(2) . .
H13B O13 H13A 101(3) . .
Mg3 O14 H14B 128.0(19) . .
Mg3 O14 H14A 112(2) . .
H14B O14 H14A 113(3) . .
Mg1 O15 H15B 130.9(18) . .
Mg1 O15 H15A 112(2) . .
H15B O15 H15A 116(3) . .
Mg1 O16 H16B 137.5(18) . .
Mg1 O16 H16A 117(3) . .
H16B O16 H16A 103(3) . .
Mg2 O17 H17B 119(2) . .
Mg2 O17 H17A 135(2) . .
H17B O17 H17A 105(3) . .
Mg2 O18 H18B 109.2(19) . .
Mg2 O18 H18A 131.4(18) . .
H18B O18 H18A 117(3) . .
H19B O19 H19A 108(2) . .
H20B O20 H20A 106(3) . .
H21B O21 H21A 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O10 2.0003(15) .
Fe1 O5 2.0071(14) .
Fe1 O6 2.0110(16) .
Fe1 O1 2.0143(16) .
Fe1 O9 2.0164(15) .
Fe1 O2 2.0174(16) .
Na1 O3 2.345(2) .
Na1 O4 2.357(2) .
Na1 O12 2.3587(19) 2
Na1 O7 2.361(2) 3_565
Na1 O8 2.371(2) 3_565
Na1 O11 2.373(2) 2
Na1 C6 3.061(2) 2
Na1 C3 3.072(2) 3_565
Na1 C2 3.073(2) .
Na1 C4 3.074(2) 3_565
Na1 C5 3.074(2) 2
Na1 C1 3.0758(19) .
Mg1 O16 2.0661(17) .
Mg1 O16 2.0661(17) 3_565
Mg1 O16 2.0661(17) 2_665
Mg1 O15 2.0733(16) .
Mg1 O15 2.0733(16) 2_665
Mg1 O15 2.0733(16) 3_565
O1 C1 1.289(2) .
C1 O4 1.226(2) .
C1 C2 1.5515(16) .
Mg2 O18 2.0628(17) 3_665
Mg2 O18 2.0628(17) 2_655
Mg2 O18 2.0628(17) .
Mg2 O17 2.0732(18) 3_665
Mg2 O17 2.0732(18) 2_655
Mg2 O17 2.0732(18) .
O2 C2 1.285(2) .
C2 O3 1.229(2) .
C3 O8 1.226(2) .
C3 O5 1.293(2) .
C3 C4 1.554(2) .
Mg3 O14 2.0612(18) 3
Mg3 O14 2.0612(18) .
Mg3 O14 2.0613(18) 2
Mg3 O13 2.0781(18) 3
Mg3 O13 2.0781(18) .
Mg3 O13 2.0782(18) 2
C4 O7 1.225(2) .
C4 O6 1.287(2) .
C5 O11 1.231(2) .
C5 O9 1.280(2) .
C5 C6 1.5526(19) .
C6 O12 1.225(2) .
C6 O10 1.292(2) .
O13 H13B 0.65(3) .
O13 H13A 0.90(3) .
O14 H14B 0.94(3) .
O14 H14A 0.81(3) .
O15 H15B 0.94(3) .
O15 H15A 0.87(3) .
O16 H16B 0.98(3) .
O16 H16A 0.68(3) .
O17 H17B 0.70(3) .
O17 H17A 0.93(3) .
O18 H18B 0.86(3) .
O18 H18A 0.90(3) .
O19 H19B 0.73(3) .
O19 H19A 0.84(3) .
O20 H20B 0.83(2) .
O20 H20A 0.78(3) .
O21 H21B 0.79(3) .
O21 H21A 0.86(3) .
