# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2031475'
loop_
_audit_author_name
_audit_author_address
'Wenjiao Yao'
;Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe2 H4 Na6 O26 S6'
_chemical_formula_weight         862.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1253(7)
_cell_length_b                   8.8443(7)
_cell_length_c                   12.6798(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.442(3)
_cell_angle_gamma                90
_cell_volume                     1023.32(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2365
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.4

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.290
_shelx_estimated_absorpt_T_min   0.394
_shelx_estimated_absorpt_T_max   0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'profile sata from ω scan'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            6381
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.740
_diffrn_reflns_theta_max         27.851
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2365
_reflns_number_gt                1528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.4687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2365
_refine_ls_number_parameters     192
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.000000 0.500000 0.0101(10) Uani 1 2 d S . P . .
Fe2 Fe 1.000000 0.500000 0.500000 0.0103(10) Uani 1 2 d S . P . .
S1 S 0.30898(18) 0.30924(18) 0.49362(13) 0.0129(10) Uani 1 1 d . . . . .
S2 S 0.92856(18) 0.54380(19) 0.25124(13) 0.0125(10) Uani 1 1 d . . . . .
S3 S 0.77910(18) 0.21675(18) 0.55177(14) 0.0136(10) Uani 1 1 d . . . . .
Na1 Na 0.3813(3) 0.6245(3) 0.6315(2) 0.0201(12) Uani 1 1 d . . . . .
Na2 Na 1.1179(3) 0.0782(3) 0.6093(2) 0.0237(12) Uani 1 1 d . . . . .
Na3 Na 0.2686(3) 0.5064(3) 0.2509(2) 0.0281(12) Uani 1 1 d . . . . .
O1 O 1.0246(5) 0.5120(5) 0.1583(3) 0.0143(14) Uani 1 1 d . . . . .
O2 O 0.8322(5) 0.3517(5) 0.4925(3) 0.0147(14) Uani 1 1 d . . . . .
O3 O 0.1461(5) 0.3281(5) 0.5058(3) 0.0147(14) Uani 1 1 d . . . . .
O4 O 0.3297(5) 0.1412(5) 0.5077(4) 0.0157(14) Uani 1 1 d . . . . .
O5 O 1.0179(5) 0.4872(5) 0.3433(3) 0.0136(14) Uani 1 1 d . . . . .
O6 O 0.9064(6) 0.7049(5) 0.2622(4) 0.0220(15) Uani 1 1 d . . . . .
O7 O 0.6424(5) 0.1727(5) 0.4914(4) 0.0145(14) Uani 1 1 d . . . . .
O8 O 0.3545(6) 0.3560(5) 0.3895(4) 0.0223(15) Uani 1 1 d . . . . .
O9 O 0.3873(6) 0.3860(5) 0.5765(4) 0.0257(16) Uani 1 1 d . . . . .
O10 O 0.7953(5) 0.4581(6) 0.2433(4) 0.0230(16) Uani 1 1 d . . . . .
O11 O 0.8840(5) 0.0954(5) 0.5438(4) 0.0276(17) Uani 1 1 d . . . . .
O12 O 0.7458(6) 0.2535(6) 0.6598(4) 0.0277(16) Uani 1 1 d . . . . .
O13 O 1.0024(6) -0.1253(6) 0.7072(4) 0.0305(17) Uani 1 1 d D . . . .
H1 H 1.026(9) -0.190(6) 0.753(4) 0.037 Uiso 1 1 d D U . . .
H2 H 0.988(9) -0.035(3) 0.691(5) 0.037 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.997(4) 3_656 ?
Fe1 O4 1.997(4) . ?
Fe1 O7 2.009(4) . ?
Fe1 O7 2.009(4) 3_656 ?
Fe1 O1 2.020(4) 4_566 ?
Fe1 O1 2.020(4) 2_645 ?
Fe2 O5 1.998(4) . ?
Fe2 O5 1.998(4) 3_766 ?
Fe2 O2 2.018(4) . ?
Fe2 O2 2.018(4) 3_766 ?
Fe2 O3 2.023(4) 1_655 ?
Fe2 O3 2.023(4) 3_666 ?
S1 O9 1.437(5) . ?
S1 O8 1.448(5) . ?
S1 O3 1.505(5) . ?
S1 O4 1.509(4) . ?
S1 Na2 3.067(3) 1_455 ?
S1 Na1 3.305(4) 3_666 ?
S1 Na1 3.354(3) . ?
S2 O10 1.436(5) . ?
S2 O6 1.446(5) . ?
S2 O1 1.501(5) . ?
S2 O5 1.505(4) . ?
S2 Na3 3.121(3) 1_655 ?
S2 Na1 3.329(3) 4_675 ?
S3 O12 1.442(5) . ?
S3 O11 1.443(5) . ?
S3 O2 1.493(5) . ?
S3 O7 1.510(4) . ?
S3 Na1 3.076(3) 3_666 ?
S3 Na3 3.207(3) 4_666 ?
Na1 O9 2.223(5) . ?
Na1 O6 2.251(5) 4_576 ?
Na1 O10 2.385(6) 3_666 ?
Na1 O7 2.385(5) 3_666 ?
Na1 O8 2.434(6) 3_666 ?
Na1 O2 2.503(5) 3_666 ?
Na1 Na2 3.311(4) 2_656 ?
Na1 Na3 3.701(4) 3_666 ?
Na2 O11 2.290(5) . ?
Na2 O10 2.359(5) 4_666 ?
Na2 O4 2.396(6) 1_655 ?
Na2 O13 2.431(6) . ?
Na2 O11 2.475(6) 3_756 ?
Na2 O6 2.527(5) 3_766 ?
Na2 O3 2.585(5) 1_655 ?
Na2 Na3 3.746(4) 4_666 ?
Na2 Na2 3.760(5) 3_756 ?
Na3 O8 2.335(5) . ?
Na3 O12 2.411(6) 3_666 ?
Na3 O13 2.446(7) 4_565 ?
Na3 O1 2.510(5) 1_455 ?
Na3 O12 2.580(6) 4_565 ?
Na3 O5 2.584(6) 1_455 ?
Na3 O11 2.976(7) 4_565 ?

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
_geom_angle_publ_flag
O4 Fe1 O4 180.0(3) 3_656 . ?
O4 Fe1 O7 88.20(18) 3_656 . ?
O4 Fe1 O7 91.80(18) . . ?
O4 Fe1 O7 91.80(18) 3_656 3_656 ?
O4 Fe1 O7 88.20(18) . 3_656 ?
O7 Fe1 O7 180.0 . 3_656 ?
O4 Fe1 O1 86.30(18) 3_656 4_566 ?
O4 Fe1 O1 93.70(18) . 4_566 ?
O7 Fe1 O1 91.53(18) . 4_566 ?
O7 Fe1 O1 88.47(18) 3_656 4_566 ?
O4 Fe1 O1 93.70(18) 3_656 2_645 ?
O4 Fe1 O1 86.30(18) . 2_645 ?
O7 Fe1 O1 88.47(18) . 2_645 ?
O7 Fe1 O1 91.53(18) 3_656 2_645 ?
O1 Fe1 O1 180.0 4_566 2_645 ?
O5 Fe2 O5 180.0(2) . 3_766 ?
O5 Fe2 O2 89.09(18) . . ?
O5 Fe2 O2 90.91(18) 3_766 . ?
O5 Fe2 O2 90.91(18) . 3_766 ?
O5 Fe2 O2 89.10(18) 3_766 3_766 ?
O2 Fe2 O2 180.00(18) . 3_766 ?
O5 Fe2 O3 86.24(18) . 1_655 ?
O5 Fe2 O3 93.76(18) 3_766 1_655 ?
O2 Fe2 O3 90.74(18) . 1_655 ?
O2 Fe2 O3 89.26(18) 3_766 1_655 ?
O5 Fe2 O3 93.76(18) . 3_666 ?
O5 Fe2 O3 86.24(18) 3_766 3_666 ?
O2 Fe2 O3 89.26(18) . 3_666 ?
O2 Fe2 O3 90.74(18) 3_766 3_666 ?
O3 Fe2 O3 180.0 1_655 3_666 ?
O9 S1 O8 112.8(3) . . ?
O9 S1 O3 111.0(3) . . ?
O8 S1 O3 110.6(3) . . ?
O9 S1 O4 108.5(3) . . ?
O8 S1 O4 110.7(3) . . ?
O3 S1 O4 102.7(3) . . ?
O9 S1 Na2 104.2(2) . 1_455 ?
O8 S1 Na2 142.6(2) . 1_455 ?
O3 S1 Na2 57.27(18) . 1_455 ?
O4 S1 Na2 50.1(2) . 1_455 ?
O9 S1 Na1 81.1(2) . 3_666 ?
O8 S1 Na1 42.2(2) . 3_666 ?
O3 S1 Na1 151.48(19) . 3_666 ?
O4 S1 Na1 97.2(2) . 3_666 ?
Na2 S1 Na1 147.07(9) 1_455 3_666 ?
O9 S1 Na1 29.7(2) . . ?
O8 S1 Na1 100.5(2) . . ?
O3 S1 Na1 92.57(19) . . ?
O4 S1 Na1 137.16(19) . . ?
Na2 S1 Na1 114.50(9) 1_455 . ?
Na1 S1 Na1 86.42(8) 3_666 . ?
O10 S2 O6 114.1(3) . . ?
O10 S2 O1 110.2(3) . . ?
O6 S2 O1 110.1(3) . . ?
O10 S2 O5 109.4(3) . . ?
O6 S2 O5 109.2(3) . . ?
O1 S2 O5 103.4(3) . . ?
O10 S2 Na3 141.8(2) . 1_655 ?
O6 S2 Na3 104.2(2) . 1_655 ?
O1 S2 Na3 52.59(17) . 1_655 ?
O5 S2 Na3 55.5(2) . 1_655 ?
O10 S2 Na1 109.1(2) . 4_675 ?
O6 S2 Na1 32.63(19) . 4_675 ?
O1 S2 Na1 83.20(18) . 4_675 ?
O5 S2 Na1 135.60(19) . 4_675 ?
Na3 S2 Na1 102.60(9) 1_655 4_675 ?
O12 S3 O11 112.3(3) . . ?
O12 S3 O2 111.7(3) . . ?
O11 S3 O2 110.0(3) . . ?
O12 S3 O7 111.1(3) . . ?
O11 S3 O7 108.6(3) . . ?
O2 S3 O7 102.8(2) . . ?
O12 S3 Na1 120.8(2) . 3_666 ?
O11 S3 Na1 126.8(2) . 3_666 ?
O2 S3 Na1 53.80(17) . 3_666 ?
O7 S3 Na1 49.34(18) . 3_666 ?
O12 S3 Na3 51.9(2) . 4_666 ?
O11 S3 Na3 67.7(2) . 4_666 ?
O2 S3 Na3 154.15(18) . 4_666 ?
O7 S3 Na3 102.15(19) . 4_666 ?
Na1 S3 Na3 149.20(9) 3_666 4_666 ?
O9 Na1 O6 149.8(2) . 4_576 ?
O9 Na1 O10 86.4(2) . 3_666 ?
O6 Na1 O10 77.3(2) 4_576 3_666 ?
O9 Na1 O7 120.7(2) . 3_666 ?
O6 Na1 O7 89.16(18) 4_576 3_666 ?
O10 Na1 O7 127.4(2) 3_666 3_666 ?
O9 Na1 O8 90.3(2) . 3_666 ?
O6 Na1 O8 86.4(2) 4_576 3_666 ?
O10 Na1 O8 140.31(19) 3_666 3_666 ?
O7 Na1 O8 87.70(18) 3_666 3_666 ?
O9 Na1 O2 84.46(17) . 3_666 ?
O6 Na1 O2 118.7(2) 4_576 3_666 ?
O10 Na1 O2 85.25(17) 3_666 3_666 ?
O7 Na1 O2 57.32(15) 3_666 3_666 ?
O8 Na1 O2 133.8(2) 3_666 3_666 ?
O9 Na1 S3 102.05(15) . 3_666 ?
O6 Na1 S3 107.18(15) 4_576 3_666 ?
O10 Na1 S3 108.82(15) 3_666 3_666 ?
O7 Na1 S3 28.69(11) 3_666 3_666 ?
O8 Na1 S3 110.54(15) 3_666 3_666 ?
O2 Na1 S3 28.78(11) 3_666 3_666 ?
O9 Na1 S1 89.67(17) . 3_666 ?
O6 Na1 S1 98.75(16) 4_576 3_666 ?
O10 Na1 S1 163.47(16) 3_666 3_666 ?
O7 Na1 S1 68.05(14) 3_666 3_666 ?
O8 Na1 S1 23.53(11) 3_666 3_666 ?
O2 Na1 S1 110.35(14) 3_666 3_666 ?
S3 Na1 S1 87.70(8) 3_666 3_666 ?
O9 Na1 Na2 101.20(17) . 2_656 ?
O6 Na1 Na2 49.69(14) 4_576 2_656 ?
O10 Na1 Na2 45.43(12) 3_666 2_656 ?
O7 Na1 Na2 137.83(16) 3_666 2_656 ?
O8 Na1 Na2 97.05(14) 3_666 2_656 ?
O2 Na1 Na2 129.03(16) 3_666 2_656 ?
S3 Na1 Na2 143.48(12) 3_666 2_656 ?
S1 Na1 Na2 120.21(9) 3_666 2_656 ?
O9 Na1 S2 167.39(16) . 4_576 ?
O6 Na1 S2 20.27(12) 4_576 4_576 ?
O10 Na1 S2 93.00(15) 3_666 4_576 ?
O7 Na1 S2 69.28(12) 3_666 4_576 ?
O8 Na1 S2 82.10(14) 3_666 4_576 ?
O2 Na1 S2 108.06(14) 3_666 4_576 ?
S3 Na1 S2 90.09(8) 3_666 4_576 ?
S1 Na1 S2 87.39(8) 3_666 4_576 ?
Na2 Na1 S2 69.96(8) 2_656 4_576 ?
O9 Na1 S1 18.67(12) . . ?
O6 Na1 S1 163.60(17) 4_576 . ?
O10 Na1 S1 87.78(14) 3_666 . ?
O7 Na1 S1 105.53(14) 3_666 . ?
O8 Na1 S1 101.12(15) 3_666 . ?
O2 Na1 S1 65.99(12) 3_666 . ?
S3 Na1 S1 83.97(7) 3_666 . ?
S1 Na1 S1 93.58(8) 3_666 . ?
Na2 Na1 S1 114.42(10) 2_656 . ?
S2 Na1 S1 173.93(10) 4_576 . ?
O9 Na1 Na3 78.82(15) . 3_666 ?
O6 Na1 Na3 80.25(15) 4_576 3_666 ?
O10 Na1 Na3 102.81(15) 3_666 3_666 ?
O7 Na1 Na3 124.90(16) 3_666 3_666 ?
O8 Na1 Na3 38.14(12) 3_666 3_666 ?
O2 Na1 Na3 160.83(15) 3_666 3_666 ?
S3 Na1 Na3 148.36(12) 3_666 3_666 ?
S1 Na1 Na3 60.66(7) 3_666 3_666 ?
Na2 Na1 Na3 64.30(8) 2_656 3_666 ?
S2 Na1 Na3 89.06(8) 4_576 3_666 ?
S1 Na1 Na3 96.64(8) . 3_666 ?
O11 Na2 O10 154.5(2) . 4_666 ?
O11 Na2 O4 122.9(2) . 1_655 ?
O10 Na2 O4 82.35(18) 4_666 1_655 ?
O11 Na2 O13 80.1(2) . . ?
O10 Na2 O13 80.2(2) 4_666 . ?
O4 Na2 O13 143.2(2) 1_655 . ?
O11 Na2 O11 75.8(2) . 3_756 ?
O10 Na2 O11 118.7(2) 4_666 3_756 ?
O4 Na2 O11 73.93(19) 1_655 3_756 ?
O13 Na2 O11 86.6(2) . 3_756 ?
O11 Na2 O6 95.6(2) . 3_766 ?
O10 Na2 O6 72.68(18) 4_666 3_766 ?
O4 Na2 O6 104.20(19) 1_655 3_766 ?
O13 Na2 O6 101.1(2) . 3_766 ?
O11 Na2 O6 167.48(19) 3_756 3_766 ?
O11 Na2 O3 81.68(18) . 1_655 ?
O10 Na2 O3 114.31(19) 4_666 1_655 ?
O4 Na2 O3 56.24(15) 1_655 1_655 ?
O13 Na2 O3 159.7(2) . 1_655 ?
O11 Na2 O3 97.58(18) 3_756 1_655 ?
O6 Na2 O3 71.83(16) 3_766 1_655 ?
O11 Na2 S1 108.31(17) . 1_655 ?
O10 Na2 S1 92.61(16) 4_666 1_655 ?
O4 Na2 S1 28.87(11) 1_655 1_655 ?
O13 Na2 S1 170.99(18) . 1_655 ?
O11 Na2 S1 92.21(16) 3_756 1_655 ?
O6 Na2 S1 81.71(14) 3_766 1_655 ?
O3 Na2 S1 29.32(11) 1_655 1_655 ?
O11 Na2 Na1 110.30(19) . 2_646 ?
O10 Na2 Na1 46.07(14) 4_666 2_646 ?
O4 Na2 Na1 120.61(14) 1_655 2_646 ?
O13 Na2 Na1 65.33(16) . 2_646 ?
O11 Na2 Na1 148.77(17) 3_756 2_646 ?
O6 Na2 Na1 42.78(12) 3_766 2_646 ?
O3 Na2 Na1 113.52(14) 1_655 2_646 ?
S1 Na2 Na1 113.29(10) 1_655 2_646 ?
O11 Na2 Na3 52.61(16) . 4_666 ?
O10 Na2 Na3 102.10(16) 4_666 4_666 ?
O4 Na2 Na3 175.41(15) 1_655 4_666 ?
O13 Na2 Na3 39.97(15) . 4_666 ?
O11 Na2 Na3 104.54(16) 3_756 4_666 ?
O6 Na2 Na3 76.33(15) 3_766 4_666 ?
O3 Na2 Na3 120.19(15) 1_655 4_666 ?
S1 Na2 Na3 148.37(11) 1_655 4_666 ?
Na1 Na2 Na3 62.91(8) 2_646 4_666 ?
O11 Na2 Na2 39.66(14) . 3_756 ?
O10 Na2 Na2 150.0(2) 4_666 3_756 ?
O4 Na2 Na2 98.53(16) 1_655 3_756 ?
O13 Na2 Na2 81.73(16) . 3_756 ?
O11 Na2 Na2 36.18(12) 3_756 3_756 ?
O6 Na2 Na2 134.59(17) 3_766 3_756 ?
O3 Na2 Na2 89.93(14) 1_655 3_756 ?
S1 Na2 Na2 102.51(12) 1_655 3_756 ?
Na1 Na2 Na2 140.72(15) 2_646 3_756 ?
Na3 Na2 Na2 78.20(10) 4_666 3_756 ?
O8 Na3 O12 99.6(2) . 3_666 ?
O8 Na3 O13 97.3(2) . 4_565 ?
O12 Na3 O13 77.2(2) 3_666 4_565 ?
O8 Na3 O1 130.9(2) . 1_455 ?
O12 Na3 O1 98.69(19) 3_666 1_455 ?
O13 Na3 O1 131.1(2) 4_565 1_455 ?
O8 Na3 O12 81.64(18) . 4_565 ?
O12 Na3 O12 172.11(14) 3_666 4_565 ?
O13 Na3 O12 110.4(2) 4_565 4_565 ?
O1 Na3 O12 74.92(16) 1_455 4_565 ?
O8 Na3 O5 85.09(19) . 1_455 ?
O12 Na3 O5 78.05(18) 3_666 1_455 ?
O13 Na3 O5 155.2(2) 4_565 1_455 ?
O1 Na3 O5 55.12(15) 1_455 1_455 ?
O12 Na3 O5 94.35(18) 4_565 1_455 ?
O8 Na3 O11 111.88(19) . 4_565 ?
O12 Na3 O11 134.6(2) 3_666 4_565 ?
O13 Na3 O11 67.36(17) 4_565 4_565 ?
O1 Na3 O11 84.93(16) 1_455 4_565 ?
O12 Na3 O11 50.46(16) 4_565 4_565 ?
O5 Na3 O11 134.49(16) 1_455 4_565 ?
O8 Na3 S2 112.79(18) . 1_455 ?
O12 Na3 S2 81.26(15) 3_666 1_455 ?
O13 Na3 S2 145.49(18) 4_565 1_455 ?
O1 Na3 S2 28.36(11) 1_455 1_455 ?
O12 Na3 S2 91.05(14) 4_565 1_455 ?
O5 Na3 S2 28.66(9) 1_455 1_455 ?
O11 Na3 S2 113.07(13) 4_565 1_455 ?
O8 Na3 S3 103.29(16) . 4_565 ?
O12 Na3 S3 156.09(17) 3_666 4_565 ?
O13 Na3 S3 93.15(16) 4_565 4_565 ?
O1 Na3 S3 71.05(13) 1_455 4_565 ?
O12 Na3 S3 26.10(12) 4_565 4_565 ?
O5 Na3 S3 110.39(13) 1_455 4_565 ?
O11 Na3 S3 26.65(10) 4_565 4_565 ?
S2 Na3 S3 95.86(8) 1_455 4_565 ?
O8 Na3 Na1 40.07(14) . 3_666 ?
O12 Na3 Na1 97.85(15) 3_666 3_666 ?
O13 Na3 Na1 58.25(15) 4_565 3_666 ?
O1 Na3 Na1 162.66(16) 1_455 3_666 ?
O12 Na3 Na1 88.16(13) 4_565 3_666 ?
O5 Na3 Na1 124.14(14) 1_455 3_666 ?
O11 Na3 Na1 87.17(12) 4_565 3_666 ?
S2 Na3 Na1 152.61(12) 1_455 3_666 ?
S3 Na3 Na1 95.37(9) 4_565 3_666 ?
O8 Na3 Na2 87.98(16) . 4_565 ?
O12 Na3 Na2 116.81(17) 3_666 4_565 ?
O13 Na3 Na2 39.68(14) 4_565 4_565 ?
O1 Na3 Na2 122.33(15) 1_455 4_565 ?
O12 Na3 Na2 70.94(15) 4_565 4_565 ?
O5 Na3 Na2 164.53(15) 1_455 4_565 ?
O11 Na3 Na2 37.68(10) 4_565 4_565 ?
S2 Na3 Na2 150.66(11) 1_455 4_565 ?
S3 Na3 Na2 57.93(7) 4_565 4_565 ?
Na1 Na3 Na2 52.80(7) 3_666 4_565 ?
S2 O1 Fe1 136.8(3) . 2_655 ?
S2 O1 Na3 99.0(2) . 1_655 ?
Fe1 O1 Na3 123.7(2) 2_655 1_655 ?
S3 O2 Fe2 138.2(3) . . ?
S3 O2 Na1 97.4(2) . 3_666 ?
Fe2 O2 Na1 124.2(2) . 3_666 ?
S1 O3 Fe2 137.0(3) . 1_455 ?
S1 O3 Na2 93.4(2) . 1_455 ?
Fe2 O3 Na2 126.3(2) 1_455 1_455 ?
S1 O4 Fe1 135.0(3) . . ?
S1 O4 Na2 101.1(2) . 1_455 ?
Fe1 O4 Na2 120.8(2) . 1_455 ?
S2 O5 Fe2 134.8(3) . . ?
S2 O5 Na3 95.9(2) . 1_655 ?
Fe2 O5 Na3 121.79(18) . 1_655 ?
S2 O6 Na1 127.1(3) . 4_675 ?
S2 O6 Na2 145.4(3) . 3_766 ?
Na1 O6 Na2 87.53(18) 4_675 3_766 ?
S3 O7 Fe1 134.5(3) . . ?
S3 O7 Na1 102.0(2) . 3_666 ?
Fe1 O7 Na1 123.5(2) . 3_666 ?
S1 O8 Na3 138.8(3) . . ?
S1 O8 Na1 114.3(3) . 3_666 ?
Na3 O8 Na1 101.8(2) . 3_666 ?
S1 O9 Na1 131.7(3) . . ?
S2 O10 Na2 134.3(3) . 4_565 ?
S2 O10 Na1 133.7(3) . 3_666 ?
Na2 O10 Na1 88.51(19) 4_565 3_666 ?
S3 O11 Na2 129.9(3) . . ?
S3 O11 Na2 121.1(3) . 3_756 ?
Na2 O11 Na2 104.2(2) . 3_756 ?
S3 O11 Na3 85.6(3) . 4_666 ?
Na2 O11 Na3 89.71(19) . 4_666 ?
Na2 O11 Na3 120.3(2) 3_756 4_666 ?
S3 O12 Na3 131.1(3) . 3_666 ?
S3 O12 Na3 102.0(3) . 4_666 ?
Na3 O12 Na3 125.37(19) 3_666 4_666 ?
Na2 O13 Na3 100.4(2) . 4_666 ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.201

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2050477'
loop_
_audit_author_name
_audit_author_address
'Wenjiao Yao'
;Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe Na6 O16 S4'
_chemical_formula_weight         578.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.684(3)
_cell_length_b                   9.259(3)
_cell_length_c                   8.244(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.359(8)
_cell_angle_gamma                90
_cell_volume                     678.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1209
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.134

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            LIGHT-YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   0.703
_exptl_transmission_factor_max   0.739
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.014
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
'CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'profile sata from ω scan'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            5950
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1501
_reflns_number_gt                1209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+1.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1501
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.0115(2) Uani 1 2 d S . P . .
S002 S 0.35725(10) 0.19721(10) 0.28096(12) 0.0116(2) Uani 1 1 d . . . . .
S003 S 0.84141(10) 0.34890(10) 0.65996(12) 0.0118(2) Uani 1 1 d . . . . .
Na04 Na 1.18710(17) 0.48801(16) 1.0325(2) 0.0171(4) Uani 1 1 d . . . . .
Na05 Na 0.61478(19) 0.36561(18) 0.1883(2) 0.0248(4) Uani 1 1 d . . . . .
Na06 Na 0.9354(2) 0.65184(17) 0.5827(2) 0.0261(4) Uani 1 1 d . . . . .
O007 O 0.7001(3) 0.3995(3) 0.6749(3) 0.0156(6) Uani 1 1 d . . . . .
O008 O 0.8358(3) 0.1908(3) 0.6464(3) 0.0175(6) Uani 1 1 d . . . . .
O009 O 0.4733(3) 0.3126(3) 0.3463(4) 0.0179(6) Uani 1 1 d . . . . .
O00A O 0.3651(3) 0.1060(3) 0.4298(3) 0.0192(6) Uani 1 1 d . . . . .
O00B O 0.8570(3) 0.4128(3) 0.5064(4) 0.0204(6) Uani 1 1 d . . . . .
O00C O 0.3918(3) 0.1081(3) 0.1546(4) 0.0225(7) Uani 1 1 d . . . . .
O00D O 0.2084(3) 0.2636(3) 0.1955(4) 0.0204(6) Uani 1 1 d . . . . .
O00E O 0.9658(3) 0.3932(3) 0.8241(4) 0.0206(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O009 2.103(3) 3_666 ?
Fe01 O009 2.103(3) . ?
Fe01 O007 2.117(3) 3_666 ?
Fe01 O007 2.117(3) . ?
Fe01 O00C 2.187(3) 4_566 ?
Fe01 O00C 2.187(3) 2_655 ?
Fe01 Na05 3.4133(17) 3_666 ?
Fe01 Na05 3.4133(17) . ?
S002 O00D 1.465(3) . ?
S002 O00A 1.466(3) . ?
S002 O00C 1.468(3) . ?
S002 O009 1.488(3) . ?
S002 Na05 3.084(2) 2_645 ?
S002 Na06 3.234(2) 2_645 ?
S002 Na05 3.2780(19) . ?
S002 Na05 3.346(2) 4_566 ?
S002 Na04 3.3890(19) 1_454 ?
S003 O00B 1.458(3) . ?
S003 O008 1.468(3) . ?
S003 O00E 1.469(3) . ?
S003 O007 1.497(3) . ?
S003 Na06 2.9772(19) 2_746 ?
S003 Na05 3.0370(19) 4_566 ?
S003 Na04 3.0564(18) 3_767 ?
S003 Na06 3.092(2) . ?
Na04 O00E 2.323(3) . ?
Na04 O008 2.343(3) 2_756 ?
Na04 O00A 2.367(3) 4_666 ?
Na04 O00D 2.439(3) 1_656 ?
Na04 O007 2.451(3) 3_767 ?
Na04 O00E 2.488(3) 3_767 ?
Na04 Na06 3.332(2) 2_746 ?
Na04 Na05 3.406(2) 3_766 ?
Na04 Na04 3.454(3) 3_767 ?
Na04 Na06 3.850(2) . ?
Na05 O009 2.287(3) . ?
Na05 O008 2.358(3) 4_565 ?
Na05 O00A 2.468(3) 2_655 ?
Na05 O00A 2.524(3) 4_565 ?
Na05 O00C 2.605(3) 2_655 ?
Na05 O007 2.606(3) 4_565 ?
Na05 O00B 2.773(3) . ?
Na06 O00B 2.344(3) . ?
Na06 O00D 2.396(3) 2_655 ?
Na06 O00E 2.432(3) 2_756 ?
Na06 O008 2.470(3) 2_756 ?
Na06 O00B 2.472(3) 3_766 ?
Na06 O00D 2.814(3) 3_666 ?
Na06 O00C 3.020(4) 2_655 ?
Na06 Na06 3.561(3) 3_766 ?

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
_geom_angle_publ_flag
O009 Fe01 O009 180.0 3_666 . ?
O009 Fe01 O007 84.74(10) 3_666 3_666 ?
O009 Fe01 O007 95.26(10) . 3_666 ?
O009 Fe01 O007 95.26(10) 3_666 . ?
O009 Fe01 O007 84.74(10) . . ?
O007 Fe01 O007 180.0 3_666 . ?
O009 Fe01 O00C 89.96(10) 3_666 4_566 ?
O009 Fe01 O00C 90.04(10) . 4_566 ?
O007 Fe01 O00C 94.44(11) 3_666 4_566 ?
O007 Fe01 O00C 85.56(10) . 4_566 ?
O009 Fe01 O00C 90.04(10) 3_666 2_655 ?
O009 Fe01 O00C 89.96(10) . 2_655 ?
O007 Fe01 O00C 85.56(10) 3_666 2_655 ?
O007 Fe01 O00C 94.44(11) . 2_655 ?
O00C Fe01 O00C 180.0 4_566 2_655 ?
O009 Fe01 Na05 40.95(8) 3_666 3_666 ?
O009 Fe01 Na05 139.05(8) . 3_666 ?
O007 Fe01 Na05 82.48(8) 3_666 3_666 ?
O007 Fe01 Na05 97.52(8) . 3_666 ?
O00C Fe01 Na05 49.74(8) 4_566 3_666 ?
O00C Fe01 Na05 130.26(8) 2_655 3_666 ?
O009 Fe01 Na05 139.05(8) 3_666 . ?
O009 Fe01 Na05 40.95(8) . . ?
O007 Fe01 Na05 97.52(8) 3_666 . ?
O007 Fe01 Na05 82.48(8) . . ?
O00C Fe01 Na05 130.26(8) 4_566 . ?
O00C Fe01 Na05 49.74(8) 2_655 . ?
Na05 Fe01 Na05 180.0 3_666 . ?
O00D S002 O00A 111.01(17) . . ?
O00D S002 O00C 110.62(17) . . ?
O00A S002 O00C 108.63(16) . . ?
O00D S002 O009 109.31(16) . . ?
O00A S002 O009 109.23(16) . . ?
O00C S002 O009 107.98(16) . . ?
O00D S002 Na05 119.65(12) . 2_645 ?
O00A S002 Na05 52.00(11) . 2_645 ?
O00C S002 Na05 57.39(12) . 2_645 ?
O009 S002 Na05 130.99(12) . 2_645 ?
O00D S002 Na06 43.55(12) . 2_645 ?
O00A S002 Na06 115.87(12) . 2_645 ?
O00C S002 Na06 68.39(13) . 2_645 ?
O009 S002 Na06 133.42(12) . 2_645 ?
Na05 S002 Na06 87.88(5) 2_645 2_645 ?
O00D S002 Na05 112.51(12) . . ?
O00A S002 Na05 132.62(12) . . ?
O00C S002 Na05 72.16(12) . . ?
O009 S002 Na05 37.60(11) . . ?
Na05 S002 Na05 116.27(4) 2_645 . ?
Na06 S002 Na05 108.29(5) 2_645 . ?
O00D S002 Na05 139.05(12) . 4_566 ?
O00A S002 Na05 44.72(12) . 4_566 ?
O00C S002 Na05 109.00(13) . 4_566 ?
O009 S002 Na05 66.80(12) . 4_566 ?
Na05 S002 Na05 74.82(5) 2_645 4_566 ?
Na06 S002 Na05 159.78(5) 2_645 4_566 ?
Na05 S002 Na05 89.05(5) . 4_566 ?
O00D S002 Na04 39.30(11) . 1_454 ?
O00A S002 Na04 144.56(12) . 1_454 ?
O00C S002 Na04 102.16(12) . 1_454 ?
O009 S002 Na04 76.40(12) . 1_454 ?
Na05 S002 Na04 147.83(5) 2_645 1_454 ?
Na06 S002 Na04 60.36(4) 2_645 1_454 ?
Na05 S002 Na04 73.36(5) . 1_454 ?
Na05 S002 Na04 137.32(5) 4_566 1_454 ?
O00B S003 O008 110.60(16) . . ?
O00B S003 O00E 110.91(17) . . ?
O008 S003 O00E 109.93(17) . . ?
O00B S003 O007 110.93(16) . . ?
O008 S003 O007 108.10(16) . . ?
O00E S003 O007 106.24(15) . . ?
O00B S003 Na06 124.84(13) . 2_746 ?
O008 S003 Na06 55.77(12) . 2_746 ?
O00E S003 Na06 54.29(12) . 2_746 ?
O007 S003 Na06 124.20(11) . 2_746 ?
O00B S003 Na05 131.21(13) . 4_566 ?
O008 S003 Na05 49.26(11) . 4_566 ?
O00E S003 Na05 117.74(12) . 4_566 ?
O007 S003 Na05 59.07(11) . 4_566 ?
Na06 S003 Na05 83.50(6) 2_746 4_566 ?
O00B S003 Na04 126.46(12) . 3_767 ?
O008 S003 Na04 122.91(12) . 3_767 ?
O00E S003 Na04 53.75(11) . 3_767 ?
O007 S003 Na04 52.49(11) . 3_767 ?
Na06 S003 Na04 89.45(5) 2_746 3_767 ?
Na05 S003 Na04 87.33(5) 4_566 3_767 ?
O00B S003 Na06 46.61(11) . . ?
O008 S003 Na06 153.40(12) . . ?
O00E S003 Na06 74.66(12) . . ?
O007 S003 Na06 94.98(11) . . ?
Na06 S003 Na06 120.85(4) 2_746 . ?
Na05 S003 Na06 152.86(6) 4_566 . ?
Na04 S003 Na06 81.58(5) 3_767 . ?
O00E Na04 O008 90.47(11) . 2_756 ?
O00E Na04 O00A 100.70(11) . 4_666 ?
O008 Na04 O00A 88.30(10) 2_756 4_666 ?
O00E Na04 O00D 86.40(11) . 1_656 ?
O008 Na04 O00D 174.82(12) 2_756 1_656 ?
O00A Na04 O00D 88.23(11) 4_666 1_656 ?
O00E Na04 O007 144.01(12) . 3_767 ?
O008 Na04 O007 99.95(11) 2_756 3_767 ?
O00A Na04 O007 113.87(11) 4_666 3_767 ?
O00D Na04 O007 84.98(10) 1_656 3_767 ?
O00E Na04 O00E 88.29(11) . 3_767 ?
O008 Na04 O00E 91.10(10) 2_756 3_767 ?
O00A Na04 O00E 171.00(11) 4_666 3_767 ?
O00D Na04 O00E 92.92(10) 1_656 3_767 ?
O007 Na04 O00E 57.41(9) 3_767 3_767 ?
O00E Na04 S003 116.10(9) . 3_767 ?
O008 Na04 S003 96.26(8) 2_756 3_767 ?
O00A Na04 S003 142.80(9) 4_666 3_767 ?
O00D Na04 S003 88.82(8) 1_656 3_767 ?
O007 Na04 S003 28.98(7) 3_767 3_767 ?
O00E Na04 S003 28.44(7) 3_767 3_767 ?
O00E Na04 Na06 46.87(8) . 2_746 ?
O008 Na04 Na06 129.42(9) 2_756 2_746 ?
O00A Na04 Na06 77.41(8) 4_666 2_746 ?
O00D Na04 Na06 45.89(8) 1_656 2_746 ?
O007 Na04 Na06 130.30(9) 3_767 2_746 ?
O00E Na04 Na06 109.67(9) 3_767 2_746 ?
S003 Na04 Na06 123.97(6) 3_767 2_746 ?
O00E Na04 S002 103.39(9) . 1_656 ?
O008 Na04 S002 156.80(9) 2_756 1_656 ?
O00A Na04 S002 71.06(8) 4_666 1_656 ?
O00D Na04 S002 22.36(7) 1_656 1_656 ?
O007 Na04 S002 79.78(8) 3_767 1_656 ?
O00E Na04 S002 107.60(8) 3_767 1_656 ?
S003 Na04 S002 94.20(5) 3_767 1_656 ?
Na06 Na04 S002 57.52(4) 2_746 1_656 ?
O00E Na04 Na05 107.77(10) . 3_766 ?
O008 Na04 Na05 43.75(7) 2_756 3_766 ?
O00A Na04 Na05 46.44(8) 4_666 3_766 ?
O00D Na04 Na05 133.72(9) 1_656 3_766 ?
O007 Na04 Na05 103.36(9) 3_767 3_766 ?
O00E Na04 Na05 130.22(9) 3_767 3_766 ?
S003 Na04 Na05 120.14(6) 3_767 3_766 ?
Na06 Na04 Na05 115.58(6) 2_746 3_766 ?
S002 Na04 Na05 113.41(6) 1_656 3_766 ?
O00E Na04 Na04 46.06(8) . 3_767 ?
O008 Na04 Na04 91.11(9) 2_756 3_767 ?
O00A Na04 Na04 146.75(10) 4_666 3_767 ?
O00D Na04 Na04 89.69(9) 1_656 3_767 ?
O007 Na04 Na04 98.98(9) 3_767 3_767 ?
O00E Na04 Na04 42.23(7) 3_767 3_767 ?
S003 Na04 Na04 70.27(5) 3_767 3_767 ?
Na06 Na04 Na04 77.45(6) 2_746 3_767 ?
S002 Na04 Na04 111.93(6) 1_656 3_767 ?
Na05 Na04 Na04 132.10(8) 3_766 3_767 ?
O00E Na04 Na06 52.45(8) . . ?
O008 Na04 Na06 38.03(7) 2_756 . ?
O00A Na04 Na06 94.20(8) 4_666 . ?
O00D Na04 Na06 138.54(9) 1_656 . ?
O007 Na04 Na06 130.19(8) 3_767 . ?
O00E Na04 Na06 90.84(8) 3_767 . ?
S003 Na04 Na06 111.93(6) 3_767 . ?
Na06 Na04 Na06 94.34(4) 2_746 . ?
S002 Na04 Na06 149.95(5) 1_656 . ?
Na05 Na04 Na06 66.68(5) 3_766 . ?
Na04 Na04 Na06 66.47(5) 3_767 . ?
O009 Na05 O008 145.05(12) . 4_565 ?
O009 Na05 O00A 125.26(11) . 2_655 ?
O008 Na05 O00A 85.61(10) 4_565 2_655 ?
O009 Na05 O00A 85.03(11) . 4_565 ?
O008 Na05 O00A 121.38(11) 4_565 4_565 ?
O00A Na05 O00A 76.83(11) 2_655 4_565 ?
O009 Na05 O00C 76.33(10) . 2_655 ?
O008 Na05 O00C 117.78(11) 4_565 2_655 ?
O00A Na05 O00C 55.96(9) 2_655 2_655 ?
O00A Na05 O00C 97.24(10) 4_565 2_655 ?
O009 Na05 O007 95.36(10) . 4_565 ?
O008 Na05 O007 57.58(9) 4_565 4_565 ?
O00A Na05 O007 139.18(11) 2_655 4_565 ?
O00A Na05 O007 106.01(10) 4_565 4_565 ?
O00C Na05 O007 154.61(11) 2_655 4_565 ?
O009 Na05 O00B 88.19(10) . . ?
O008 Na05 O00B 72.35(10) 4_565 . ?
O00A Na05 O00B 93.53(10) 2_655 . ?
O00A Na05 O00B 161.79(11) 4_565 . ?
O00C Na05 O00B 64.69(9) 2_655 . ?
O007 Na05 O00B 91.43(9) 4_565 . ?
O009 Na05 S003 121.19(9) . 4_565 ?
O008 Na05 S003 28.14(7) 4_565 4_565 ?
O00A Na05 S003 112.76(9) 2_655 4_565 ?
O00A Na05 S003 118.86(9) 4_565 4_565 ?
O00C Na05 S003 139.70(10) 2_655 4_565 ?
O007 Na05 S003 29.53(6) 4_565 4_565 ?
O00B Na05 S003 79.03(7) . 4_565 ?
O009 Na05 S002 102.71(9) . 2_655 ?
O008 Na05 S002 100.21(8) 4_565 2_655 ?
O00A Na05 S002 27.92(6) 2_655 2_655 ?
O00A Na05 S002 89.39(8) 4_565 2_655 ?
O00C Na05 S002 28.34(6) 2_655 2_655 ?
O007 Na05 S002 157.25(9) 4_565 2_655 ?
O00B Na05 S002 75.63(7) . 2_655 ?
S003 Na05 S002 127.94(6) 4_565 2_655 ?
O009 Na05 S002 23.39(7) . . ?
O008 Na05 S002 138.38(9) 4_565 . ?
O00A Na05 S002 135.02(9) 2_655 . ?
O00A Na05 S002 71.55(8) 4_565 . ?
O00C Na05 S002 97.08(8) 2_655 . ?
O007 Na05 S002 81.09(7) 4_565 . ?
O00B Na05 S002 106.92(8) . . ?
S003 Na05 S002 110.28(6) 4_565 . ?
S002 Na05 S002 120.31(5) 2_655 . ?
O009 Na05 S002 99.08(9) . 4_565 ?
O008 Na05 S002 99.97(9) 4_565 4_565 ?
O00A Na05 S002 84.54(8) 2_655 4_565 ?
O00A Na05 S002 24.13(6) 4_565 4_565 ?
O00C Na05 S002 119.56(9) 2_655 4_565 ?
O007 Na05 S002 85.20(7) 4_565 4_565 ?
O00B Na05 S002 172.23(8) . 4_565 ?
S003 Na05 S002 94.75(5) 4_565 4_565 ?
S002 Na05 S002 105.17(5) 2_655 4_565 ?
S002 Na05 S002 79.51(5) . 4_565 ?
O009 Na05 Na04 168.95(10) . 3_766 ?
O008 Na05 Na04 43.39(7) 4_565 3_766 ?
O00A Na05 Na04 44.02(7) 2_655 3_766 ?
O00A Na05 Na04 93.53(8) 4_565 3_766 ?
O00C Na05 Na04 93.02(8) 2_655 3_766 ?
O007 Na05 Na04 95.56(8) 4_565 3_766 ?
O00B Na05 Na04 89.90(8) . 3_766 ?
S003 Na05 Na04 69.00(5) 4_565 3_766 ?
S002 Na05 Na04 66.29(4) 2_655 3_766 ?
S002 Na05 Na04 162.87(7) . 3_766 ?
S002 Na05 Na04 83.48(5) 4_565 3_766 ?
O00B Na06 O00D 98.47(11) . 2_655 ?
O00B Na06 O00E 175.92(12) . 2_756 ?
O00D Na06 O00E 84.96(10) 2_655 2_756 ?
O00B Na06 O008 117.35(11) . 2_756 ?
O00D Na06 O008 140.83(11) 2_655 2_756 ?
O00E Na06 O008 58.74(9) 2_756 2_756 ?
O00B Na06 O00B 84.66(11) . 3_766 ?
O00D Na06 O00B 93.02(11) 2_655 3_766 ?
O00E Na06 O00B 92.99(11) 2_756 3_766 ?
O008 Na06 O00B 76.15(11) 2_756 3_766 ?
O00B Na06 O00D 104.24(11) . 3_666 ?
O00D Na06 O00D 104.60(10) 2_655 3_666 ?
O00E Na06 O00D 76.88(10) 2_756 3_666 ?
O008 Na06 O00D 82.51(10) 2_756 3_666 ?
O00B Na06 O00D 158.61(11) 3_766 3_666 ?
O00B Na06 S003 146.77(10) . 2_756 ?
O00D Na06 S003 113.57(9) 2_655 2_756 ?
O00E Na06 S003 29.37(7) 2_756 2_756 ?
O008 Na06 S003 29.42(6) 2_756 2_756 ?
O00B Na06 S003 85.07(9) 3_766 2_756 ?
O00D Na06 S003 76.88(7) 3_666 2_756 ?
O00B Na06 O00C 63.52(9) . 2_655 ?
O00D Na06 O00C 51.32(9) 2_655 2_655 ?
O00E Na06 O00C 120.54(10) 2_756 2_655 ?
O008 Na06 O00C 160.05(11) 2_756 2_655 ?
O00B Na06 O00C 122.90(11) 3_766 2_655 ?
O00D Na06 O00C 78.20(9) 3_666 2_655 ?
S003 Na06 O00C 145.36(8) 2_756 2_655 ?
O00B Na06 S003 26.88(7) . . ?
O00D Na06 S003 118.81(9) 2_655 . ?
O00E Na06 S003 151.57(9) 2_756 . ?
O008 Na06 S003 100.25(8) 2_756 . ?
O00B Na06 S003 100.50(8) 3_766 . ?
O00D Na06 S003 81.75(7) 3_666 . ?
S003 Na06 S003 126.80(6) 2_756 . ?
O00C Na06 S003 72.10(6) 2_655 . ?
O00B Na06 S002 78.59(8) . 2_655 ?
O00D Na06 S002 24.92(7) 2_655 2_655 ?
O00E Na06 S002 105.29(8) 2_756 2_655 ?
O008 Na06 S002 164.01(9) 2_756 2_655 ?
O00B Na06 S002 105.84(9) 3_766 2_655 ?
O00D Na06 S002 95.07(8) 3_666 2_655 ?
S003 Na06 S002 134.64(6) 2_756 2_655 ?
O00C Na06 S002 26.87(5) 2_655 2_655 ?
S003 Na06 S002 95.01(5) . 2_655 ?
O00B Na06 Na04 139.88(10) . 2_756 ?
O00D Na06 Na04 46.97(8) 2_655 2_756 ?
O00E Na06 Na04 44.17(7) 2_756 2_756 ?
O008 Na06 Na04 102.22(8) 2_756 2_756 ?
O00B Na06 Na04 112.40(9) 3_766 2_756 ?
O00D Na06 Na04 73.32(7) 3_666 2_756 ?
S003 Na06 Na04 72.93(5) 2_756 2_756 ?
O00C Na06 Na04 77.12(7) 2_655 2_756 ?
S003 Na06 Na04 143.63(7) . 2_756 ?
S002 Na06 Na04 62.12(4) 2_655 2_756 ?
O00B Na06 Na06 43.71(8) . 3_766 ?
O00D Na06 Na06 97.67(10) 2_655 3_766 ?
O00E Na06 Na06 133.84(11) 2_756 3_766 ?
O008 Na06 Na06 97.83(10) 2_756 3_766 ?
O00B Na06 Na06 40.94(7) 3_766 3_766 ?
O00D Na06 Na06 143.91(10) 3_666 3_766 ?
S003 Na06 Na06 119.40(8) 2_756 3_766 ?
O00C Na06 Na06 94.79(8) 2_655 3_766 ?
S003 Na06 Na06 62.58(5) . 3_766 ?
S002 Na06 Na06 93.40(7) 2_655 3_766 ?
Na04 Na06 Na06 140.16(8) 2_756 3_766 ?
S003 O007 Fe01 134.51(16) . . ?
S003 O007 Na04 98.54(13) . 3_767 ?
Fe01 O007 Na04 114.44(11) . 3_767 ?
S003 O007 Na05 91.40(13) . 4_566 ?
Fe01 O007 Na05 102.90(11) . 4_566 ?
Na04 O007 Na05 112.56(11) 3_767 4_566 ?
S003 O008 Na04 147.01(17) . 2_746 ?
S003 O008 Na05 102.60(14) . 4_566 ?
Na04 O008 Na05 92.86(11) 2_746 4_566 ?
S003 O008 Na06 94.81(14) . 2_746 ?
Na04 O008 Na06 106.21(11) 2_746 2_746 ?
Na05 O008 Na06 112.09(12) 4_566 2_746 ?
S002 O009 Fe01 134.85(16) . . ?
S002 O009 Na05 119.01(15) . . ?
Fe01 O009 Na05 101.98(11) . . ?
S002 O00A Na04 135.05(17) . 4_465 ?
S002 O00A Na05 100.09(14) . 2_645 ?
Na04 O00A Na05 89.54(10) 4_465 2_645 ?
S002 O00A Na05 111.16(15) . 4_566 ?
Na04 O00A Na05 109.03(11) 4_465 4_566 ?
Na05 O00A Na05 103.16(11) 2_645 4_566 ?
S003 O00B Na06 106.51(15) . . ?
S003 O00B Na06 122.43(16) . 3_766 ?
Na06 O00B Na06 95.34(11) . 3_766 ?
S003 O00B Na05 114.65(16) . . ?
Na06 O00B Na05 117.71(11) . . ?
Na06 O00B Na05 99.40(10) 3_766 . ?
S002 O00C Fe01 165.36(19) . 2_645 ?
S002 O00C Na05 94.27(14) . 2_645 ?
Fe01 O00C Na05 90.41(10) 2_645 2_645 ?
S002 O00C Na06 84.75(14) . 2_645 ?
Fe01 O00C Na06 107.82(11) 2_645 2_645 ?
Na05 O00C Na06 102.21(10) 2_645 2_645 ?
S002 O00D Na06 111.54(16) . 2_645 ?
S002 O00D Na04 118.34(16) . 1_454 ?
Na06 O00D Na04 87.15(10) 2_645 1_454 ?
S002 O00D Na06 116.78(15) . 3_666 ?
Na06 O00D Na06 119.51(12) 2_645 3_666 ?
Na04 O00D Na06 99.52(10) 1_454 3_666 ?
S003 O00E Na04 165.02(19) . . ?
S003 O00E Na06 96.35(14) . 2_746 ?
Na04 O00E Na06 88.96(11) . 2_746 ?
S003 O00E Na04 97.81(14) . 3_767 ?
Na04 O00E Na04 91.71(11) . 3_767 ?
Na06 O00E Na04 119.31(12) 2_746 3_767 ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.124

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2099156'
loop_
_audit_author_name
_audit_author_address
'Wenjiao Yao'
;Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F8 Fe3 Na12 O24 S6'
_chemical_formula_weight         1171.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   9.4765(8)
_cell_length_b                   9.5081(9)
_cell_length_c                   9.6072(8)
_cell_angle_alpha                113.231(3)
_cell_angle_beta                 105.646(2)
_cell_angle_gamma                108.917(2)
_cell_volume                     669.18(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2973
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.099

_exptl_crystal_description       block
_exptl_crystal_colour            light-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.428
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_process_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'profile sata from ω scan'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            14846
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2973
_reflns_number_gt                2573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.8480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2973
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.000000 0.00998(12) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.000000 0.500000 0.01027(12) Uani 1 2 d S . P . .
Fe3 Fe 0.500000 0.500000 0.500000 0.01084(12) Uani 1 2 d S . P . .
S1 S 0.53414(8) 0.83001(8) 0.81171(8) 0.01047(14) Uani 1 1 d . . . . .
S2 S 0.08964(8) 0.25700(9) 0.35619(8) 0.01150(14) Uani 1 1 d . . . . .
S3 S 0.38928(8) 0.62735(9) 0.22698(8) 0.01143(14) Uani 1 1 d . . . . .
Na1 Na 0.89171(14) 0.81975(15) 1.01930(15) 0.0178(2) Uani 1 1 d . . . . .
Na2 Na 0.32338(15) -0.00120(15) 0.36537(15) 0.0203(3) Uani 1 1 d . . . . .
Na3 Na 0.33675(14) 1.07265(15) 0.78516(15) 0.0193(3) Uani 1 1 d . . . . .
Na4 Na 0.22203(14) 0.78207(15) 0.92245(15) 0.0205(3) Uani 1 1 d . . . . .
Na5 Na -0.15704(16) 0.35107(17) -0.44250(16) 0.0262(3) Uani 1 1 d . . . . .
Na6 Na 0.29936(15) 0.44557(15) 0.79397(16) 0.0219(3) Uani 1 1 d . . . . .
F1 F 0.10815(19) 0.7501(2) 0.0998(2) 0.0145(3) Uani 1 1 d . . . . .
F2 F 0.14063(19) 0.1599(2) 0.74130(19) 0.0144(3) Uani 1 1 d . . . . .
F3 F 0.16847(19) -0.0732(2) 0.4972(2) 0.0160(3) Uani 1 1 d . . . . .
F4 F 0.06674(19) 0.4836(2) -0.1765(2) 0.0160(3) Uani 1 1 d . . . . .
O11 O 0.5670(2) 0.7498(2) 0.6649(2) 0.0155(4) Uani 1 1 d . . . . .
O12 O 0.5287(3) 0.9855(3) 0.8187(3) 0.0197(4) Uani 1 1 d . . . . .
O13 O 0.3759(2) 0.7073(3) 0.7868(3) 0.0204(5) Uani 1 1 d . . . . .
O14 O 0.6742(3) 0.8870(3) 0.9687(3) 0.0209(5) Uani 1 1 d . . . . .
O21 O 0.2350(2) 0.4258(2) 0.4254(2) 0.0153(4) Uani 1 1 d . . . . .
O22 O 0.1330(2) 0.1933(3) 0.4732(3) 0.0186(4) Uani 1 1 d . . . . .
O23 O 0.0512(3) 0.1290(3) 0.1859(3) 0.0237(5) Uani 1 1 d . . . . .
O24 O -0.0550(3) 0.2824(3) 0.3545(3) 0.0247(5) Uani 1 1 d . . . . .
O31 O 0.2052(2) 0.4982(3) 0.1338(3) 0.0172(4) Uani 1 1 d . . . . .
O32 O 0.4787(2) 0.5510(2) 0.2953(2) 0.0144(4) Uani 1 1 d . . . . .
O33 O 0.4170(3) 0.7894(3) 0.3640(3) 0.0233(5) Uani 1 1 d . . . . .
O34 O 0.4421(3) 0.6533(3) 0.1052(3) 0.0224(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 F1 1.9278(15) 2_565 ?
Fe1 F1 1.9278(15) . ?
Fe1 F4 1.9319(16) 2_565 ?
Fe1 F4 1.9319(16) . ?
Fe1 O31 2.0311(19) . ?
Fe1 O31 2.0311(19) 2_565 ?
Fe1 Na4 3.3073(12) 2_566 ?
Fe1 Na4 3.3073(12) 1_554 ?
Fe1 Na1 3.4657(11) 2_666 ?
Fe1 Na1 3.4657(11) 1_454 ?
Fe1 Na5 3.5728(13) . ?
Fe1 Na5 3.5728(13) 2_565 ?
Fe2 F2 1.9238(15) . ?
Fe2 F2 1.9238(15) 2_556 ?
Fe2 F3 1.9397(15) 2_556 ?
Fe2 F3 1.9398(15) . ?
Fe2 O22 2.0196(19) . ?
Fe2 O22 2.0197(19) 2_556 ?
Fe2 Na3 3.2447(11) 2_566 ?
Fe2 Na3 3.2447(11) 1_545 ?
Fe2 Na6 3.5241(12) 2_556 ?
Fe2 Na6 3.5241(12) . ?
Fe3 O11 2.0159(19) 2_666 ?
Fe3 O11 2.0159(19) . ?
Fe3 O32 2.1783(19) 2_666 ?
Fe3 O32 2.1783(19) . ?
Fe3 O21 2.1906(19) 2_666 ?
Fe3 O21 2.1906(19) . ?
S1 O13 1.455(2) . ?
S1 O14 1.463(2) . ?
S1 O12 1.472(2) . ?
S1 O11 1.4868(19) . ?
S1 Na4 3.0538(14) 2_677 ?
S1 Na2 3.0601(13) 2_666 ?
S1 Na3 3.3519(13) 2_677 ?
S1 Na4 3.3606(13) . ?
S2 O23 1.453(2) . ?
S2 O24 1.464(2) . ?
S2 O21 1.4648(19) . ?
S2 O22 1.500(2) . ?
S2 Na4 3.2042(14) 2_566 ?
S2 Na5 3.2735(14) 2_565 ?
S3 O33 1.458(2) . ?
S3 O34 1.464(2) . ?
S3 O32 1.4666(19) . ?
S3 O31 1.5014(19) . ?
S3 Na3 3.2426(14) 2_676 ?
S3 Na6 3.2808(14) 2_666 ?
Na1 O14 2.335(2) . ?
Na1 F2 2.3427(19) 2_667 ?
Na1 O23 2.362(2) 2_666 ?
Na1 O23 2.365(2) 1_666 ?
Na1 F1 2.3815(19) 1_656 ?
Na1 O31 2.472(2) 2_666 ?
Na1 Na3 3.3729(16) 2_677 ?
Na1 Na4 3.5816(16) 1_655 ?
Na1 Na1 3.599(2) 2_777 ?
Na1 Na2 3.7907(17) 1_666 ?
Na1 Na6 3.9015(17) 2_667 ?
Na2 F3 2.2939(19) . ?
Na2 F1 2.3597(19) 1_545 ?
Na2 O33 2.426(2) 1_545 ?
Na2 O11 2.445(2) 2_666 ?
Na2 O33 2.465(2) 2_666 ?
Na2 O12 2.554(2) 2_666 ?
Na2 Na4 3.5876(17) 1_544 ?
Na2 Na2 3.624(2) 2_656 ?
Na2 Na5 3.6435(18) 2 ?
Na2 Na3 3.7693(17) 1_545 ?
Na3 O12 2.229(2) . ?
Na3 F2 2.2743(19) 1_565 ?
Na3 O14 2.278(2) 2_677 ?
Na3 F3 2.298(2) 1_565 ?
Na3 O34 2.322(2) 2_676 ?
Na3 O24 2.996(3) 2_566 ?
Na3 Na5 3.4689(18) 2_565 ?
Na3 Na4 3.5008(17) . ?
Na4 O13 2.301(2) . ?
Na4 F1 2.3121(19) 1_556 ?
Na4 F4 2.352(2) 1_556 ?
Na4 O12 2.400(2) 2_677 ?
Na4 O24 2.403(2) 2_566 ?
Na4 O14 2.609(3) 2_677 ?
Na4 Na6 3.3451(17) . ?
Na5 F4 2.328(2) . ?
Na5 O24 2.363(2) 1_554 ?
Na5 O21 2.425(2) 2_565 ?
Na5 F3 2.441(2) 2 ?
Na5 O33 2.843(3) 2_565 ?
Na5 O31 2.976(2) 2_565 ?
Na5 O24 3.020(3) 2_565 ?
Na6 O13 2.391(2) . ?
Na6 F2 2.3985(19) . ?
Na6 F4 2.417(2) 1_556 ?
Na6 O34 2.470(3) 1_556 ?
Na6 O32 2.472(2) 2_666 ?
Na6 O22 2.614(2) . ?
Na6 O34 2.959(3) 2_666 ?

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
_geom_angle_publ_flag
F1 Fe1 F1 180.0 2_565 . ?
F1 Fe1 F4 87.37(7) 2_565 2_565 ?
F1 Fe1 F4 92.63(7) . 2_565 ?
F1 Fe1 F4 92.63(7) 2_565 . ?
F1 Fe1 F4 87.37(7) . . ?
F4 Fe1 F4 180.00(11) 2_565 . ?
F1 Fe1 O31 84.62(7) 2_565 . ?
F1 Fe1 O31 95.38(7) . . ?
F4 Fe1 O31 88.42(7) 2_565 . ?
F4 Fe1 O31 91.58(8) . . ?
F1 Fe1 O31 95.38(7) 2_565 2_565 ?
F1 Fe1 O31 84.62(7) . 2_565 ?
F4 Fe1 O31 91.58(8) 2_565 2_565 ?
F4 Fe1 O31 88.42(7) . 2_565 ?
O31 Fe1 O31 180.0 . 2_565 ?
F1 Fe1 Na4 43.11(5) 2_565 2_566 ?
F1 Fe1 Na4 136.89(5) . 2_566 ?
F4 Fe1 Na4 44.35(5) 2_565 2_566 ?
F4 Fe1 Na4 135.65(5) . 2_566 ?
O31 Fe1 Na4 87.47(6) . 2_566 ?
O31 Fe1 Na4 92.53(6) 2_565 2_566 ?
F1 Fe1 Na4 136.89(5) 2_565 1_554 ?
F1 Fe1 Na4 43.11(5) . 1_554 ?
F4 Fe1 Na4 135.65(5) 2_565 1_554 ?
F4 Fe1 Na4 44.35(5) . 1_554 ?
O31 Fe1 Na4 92.53(6) . 1_554 ?
O31 Fe1 Na4 87.47(6) 2_565 1_554 ?
Na4 Fe1 Na4 180.0 2_566 1_554 ?
F1 Fe1 Na1 41.19(5) 2_565 2_666 ?
F1 Fe1 Na1 138.81(5) . 2_666 ?
F4 Fe1 Na1 94.88(5) 2_565 2_666 ?
F4 Fe1 Na1 85.12(5) . 2_666 ?
O31 Fe1 Na1 44.58(6) . 2_666 ?
O31 Fe1 Na1 135.42(6) 2_565 2_666 ?
Na4 Fe1 Na1 63.80(3) 2_566 2_666 ?
Na4 Fe1 Na1 116.20(3) 1_554 2_666 ?
F1 Fe1 Na1 138.81(5) 2_565 1_454 ?
F1 Fe1 Na1 41.19(5) . 1_454 ?
F4 Fe1 Na1 85.12(5) 2_565 1_454 ?
F4 Fe1 Na1 94.88(5) . 1_454 ?
O31 Fe1 Na1 135.42(6) . 1_454 ?
O31 Fe1 Na1 44.58(6) 2_565 1_454 ?
Na4 Fe1 Na1 116.20(3) 2_566 1_454 ?
Na4 Fe1 Na1 63.80(3) 1_554 1_454 ?
Na1 Fe1 Na1 180.0 2_666 1_454 ?
F1 Fe1 Na5 79.41(5) 2_565 . ?
F1 Fe1 Na5 100.59(5) . . ?
F4 Fe1 Na5 143.36(5) 2_565 . ?
F4 Fe1 Na5 36.64(5) . . ?
O31 Fe1 Na5 123.61(6) . . ?
O31 Fe1 Na5 56.39(6) 2_565 . ?
Na4 Fe1 Na5 113.40(3) 2_566 . ?
Na4 Fe1 Na5 66.60(3) 1_554 . ?
Na1 Fe1 Na5 97.09(3) 2_666 . ?
Na1 Fe1 Na5 82.91(3) 1_454 . ?
F1 Fe1 Na5 100.59(5) 2_565 2_565 ?
F1 Fe1 Na5 79.41(5) . 2_565 ?
F4 Fe1 Na5 36.64(5) 2_565 2_565 ?
F4 Fe1 Na5 143.36(5) . 2_565 ?
O31 Fe1 Na5 56.39(6) . 2_565 ?
O31 Fe1 Na5 123.61(6) 2_565 2_565 ?
Na4 Fe1 Na5 66.60(3) 2_566 2_565 ?
Na4 Fe1 Na5 113.40(3) 1_554 2_565 ?
Na1 Fe1 Na5 82.91(3) 2_666 2_565 ?
Na1 Fe1 Na5 97.09(3) 1_454 2_565 ?
Na5 Fe1 Na5 179.999(19) . 2_565 ?
F2 Fe2 F2 180.0 . 2_556 ?
F2 Fe2 F3 92.84(7) . 2_556 ?
F2 Fe2 F3 87.17(7) 2_556 2_556 ?
F2 Fe2 F3 87.16(7) . . ?
F2 Fe2 F3 92.83(7) 2_556 . ?
F3 Fe2 F3 180.00(9) 2_556 . ?
F2 Fe2 O22 86.45(8) . . ?
F2 Fe2 O22 93.55(7) 2_556 . ?
F3 Fe2 O22 92.10(7) 2_556 . ?
F3 Fe2 O22 87.90(7) . . ?
F2 Fe2 O22 93.55(7) . 2_556 ?
F2 Fe2 O22 86.45(8) 2_556 2_556 ?
F3 Fe2 O22 87.90(7) 2_556 2_556 ?
F3 Fe2 O22 92.10(7) . 2_556 ?
O22 Fe2 O22 180.0 . 2_556 ?
F2 Fe2 Na3 136.51(5) . 2_566 ?
F2 Fe2 Na3 43.49(5) 2_556 2_566 ?
F3 Fe2 Na3 44.30(5) 2_556 2_566 ?
F3 Fe2 Na3 135.71(5) . 2_566 ?
O22 Fe2 Na3 88.06(6) . 2_566 ?
O22 Fe2 Na3 91.94(6) 2_556 2_566 ?
F2 Fe2 Na3 43.49(5) . 1_545 ?
F2 Fe2 Na3 136.51(5) 2_556 1_545 ?
F3 Fe2 Na3 135.70(5) 2_556 1_545 ?
F3 Fe2 Na3 44.29(5) . 1_545 ?
O22 Fe2 Na3 91.94(6) . 1_545 ?
O22 Fe2 Na3 88.06(6) 2_556 1_545 ?
Na3 Fe2 Na3 180.00(4) 2_566 1_545 ?
F2 Fe2 Na6 139.87(5) . 2_556 ?
F2 Fe2 Na6 40.13(5) 2_556 2_556 ?
F3 Fe2 Na6 93.55(5) 2_556 2_556 ?
F3 Fe2 Na6 86.45(5) . 2_556 ?
O22 Fe2 Na6 132.77(6) . 2_556 ?
O22 Fe2 Na6 47.23(6) 2_556 2_556 ?
Na3 Fe2 Na6 65.05(3) 2_566 2_556 ?
Na3 Fe2 Na6 114.95(3) 1_545 2_556 ?
F2 Fe2 Na6 40.13(5) . . ?
F2 Fe2 Na6 139.87(5) 2_556 . ?
F3 Fe2 Na6 86.45(5) 2_556 . ?
F3 Fe2 Na6 93.55(5) . . ?
O22 Fe2 Na6 47.23(6) . . ?
O22 Fe2 Na6 132.77(6) 2_556 . ?
Na3 Fe2 Na6 114.95(3) 2_566 . ?
Na3 Fe2 Na6 65.05(3) 1_545 . ?
Na6 Fe2 Na6 180.0 2_556 . ?
O11 Fe3 O11 180.00(12) 2_666 . ?
O11 Fe3 O32 90.98(7) 2_666 2_666 ?
O11 Fe3 O32 89.02(7) . 2_666 ?
O11 Fe3 O32 89.02(7) 2_666 . ?
O11 Fe3 O32 90.98(7) . . ?
O32 Fe3 O32 180.0 2_666 . ?
O11 Fe3 O21 90.25(7) 2_666 2_666 ?
O11 Fe3 O21 89.75(7) . 2_666 ?
O32 Fe3 O21 88.30(7) 2_666 2_666 ?
O32 Fe3 O21 91.70(7) . 2_666 ?
O11 Fe3 O21 89.75(7) 2_666 . ?
O11 Fe3 O21 90.25(7) . . ?
O32 Fe3 O21 91.70(7) 2_666 . ?
O32 Fe3 O21 88.30(7) . . ?
O21 Fe3 O21 180.0 2_666 . ?
O13 S1 O14 111.39(13) . . ?
O13 S1 O12 111.07(12) . . ?
O14 S1 O12 108.72(13) . . ?
O13 S1 O11 110.66(12) . . ?
O14 S1 O11 109.34(12) . . ?
O12 S1 O11 105.47(12) . . ?
O13 S1 Na4 132.56(9) . 2_677 ?
O14 S1 Na4 58.57(9) . 2_677 ?
O12 S1 Na4 50.38(9) . 2_677 ?
O11 S1 Na4 116.32(8) . 2_677 ?
O13 S1 Na2 140.66(10) . 2_666 ?
O14 S1 Na2 107.89(9) . 2_666 ?
O12 S1 Na2 56.23(9) . 2_666 ?
O11 S1 Na2 52.06(8) . 2_666 ?
Na4 S1 Na2 71.86(4) 2_677 2_666 ?
O13 S1 Na3 83.09(9) . 2_677 ?
O14 S1 Na3 33.43(9) . 2_677 ?
O12 S1 Na3 104.76(9) . 2_677 ?
O11 S1 Na3 138.95(9) . 2_677 ?
Na4 S1 Na3 66.06(3) 2_677 2_677 ?
Na2 S1 Na3 134.55(4) 2_666 2_677 ?
O13 S1 Na4 33.94(9) . . ?
O14 S1 Na4 101.57(9) . . ?
O12 S1 Na4 85.12(9) . . ?
O11 S1 Na4 141.44(9) . . ?
Na4 S1 Na4 99.16(3) 2_677 . ?
Na2 S1 Na4 136.98(4) 2_666 . ?
Na3 S1 Na4 68.14(3) 2_677 . ?
O23 S2 O24 110.35(13) . . ?
O23 S2 O21 111.53(12) . . ?
O24 S2 O21 109.27(13) . . ?
O23 S2 O22 109.31(13) . . ?
O24 S2 O22 109.22(12) . . ?
O21 S2 O22 107.08(11) . . ?
O23 S2 Na4 69.81(10) . 2_566 ?
O24 S2 Na4 44.99(9) . 2_566 ?
O21 S2 Na4 107.70(8) . 2_566 ?
O22 S2 Na4 142.50(8) . 2_566 ?
O23 S2 Na5 118.45(9) . 2_565 ?
O24 S2 Na5 67.02(10) . 2_565 ?
O21 S2 Na5 43.31(8) . 2_565 ?
O22 S2 Na5 130.27(9) . 2_565 ?
Na4 S2 Na5 71.47(3) 2_566 2_565 ?
O33 S3 O34 112.33(13) . . ?
O33 S3 O32 110.89(12) . . ?
O34 S3 O32 108.83(12) . . ?
O33 S3 O31 108.32(13) . . ?
O34 S3 O31 108.58(12) . . ?
O32 S3 O31 107.76(11) . . ?
O33 S3 Na3 77.05(10) . 2_676 ?
O34 S3 Na3 40.08(9) . 2_676 ?
O32 S3 Na3 106.18(8) . 2_676 ?
O31 S3 Na3 140.55(9) . 2_676 ?
O33 S3 Na6 121.83(9) . 2_666 ?
O34 S3 Na6 64.40(9) . 2_666 ?
O32 S3 Na6 45.01(8) . 2_666 ?
O31 S3 Na6 128.38(9) . 2_666 ?
Na3 S3 Na6 67.97(3) 2_676 2_666 ?
O14 Na1 F2 84.48(7) . 2_667 ?
O14 Na1 O23 90.69(8) . 2_666 ?
F2 Na1 O23 166.53(8) 2_667 2_666 ?
O14 Na1 O23 80.78(9) . 1_666 ?
F2 Na1 O23 85.97(7) 2_667 1_666 ?
O23 Na1 O23 80.83(8) 2_666 1_666 ?
O14 Na1 F1 172.81(8) . 1_656 ?
F2 Na1 F1 88.36(7) 2_667 1_656 ?
O23 Na1 F1 96.44(8) 2_666 1_656 ?
O23 Na1 F1 99.39(8) 1_666 1_656 ?
O14 Na1 O31 113.49(8) . 2_666 ?
F2 Na1 O31 96.22(7) 2_667 2_666 ?
O23 Na1 O31 97.24(8) 2_666 2_666 ?
O23 Na1 O31 165.68(9) 1_666 2_666 ?
F1 Na1 O31 66.61(6) 1_656 2_666 ?
O14 Na1 Na3 42.37(6) . 2_677 ?
F2 Na1 Na3 42.28(5) 2_667 2_677 ?
O23 Na1 Na3 130.78(7) 2_666 2_677 ?
O23 Na1 Na3 78.08(6) 1_666 2_677 ?
F1 Na1 Na3 130.53(6) 1_656 2_677 ?
O31 Na1 Na3 112.91(6) 2_666 2_677 ?
O14 Na1 Fe1 146.10(7) . 1_656 ?
F2 Na1 Fe1 87.00(5) 2_667 1_656 ?
O23 Na1 Fe1 103.75(7) 2_666 1_656 ?
O23 Na1 Fe1 131.27(7) 1_666 1_656 ?
F1 Na1 Fe1 32.21(4) 1_656 1_656 ?
O31 Na1 Fe1 35.23(5) 2_666 1_656 ?
Na3 Na1 Fe1 123.52(4) 2_677 1_656 ?
O14 Na1 Na4 147.56(7) . 1_655 ?
F2 Na1 Na4 126.77(6) 2_667 1_655 ?
O23 Na1 Na4 56.89(6) 2_666 1_655 ?
O23 Na1 Na4 91.93(6) 1_666 1_655 ?
F1 Na1 Na4 39.55(5) 1_656 1_655 ?
O31 Na1 Na4 75.39(6) 2_666 1_655 ?
Na3 Na1 Na4 165.01(5) 2_677 1_655 ?
Fe1 Na1 Na4 55.95(3) 1_656 1_655 ?
O14 Na1 Na1 84.41(7) . 2_777 ?
F2 Na1 Na1 126.30(7) 2_667 2_777 ?
O23 Na1 Na1 40.45(6) 2_666 2_777 ?
O23 Na1 Na1 40.38(6) 1_666 2_777 ?
F1 Na1 Na1 100.42(6) 1_656 2_777 ?
O31 Na1 Na1 136.01(8) 2_666 2_777 ?
Na3 Na1 Na1 107.03(5) 2_677 2_777 ?
Fe1 Na1 Na1 126.12(5) 1_656 2_777 ?
Na4 Na1 Na1 70.35(4) 1_655 2_777 ?
O14 Na1 Na2 140.17(7) . 1_666 ?
F2 Na1 Na2 73.15(5) 2_667 1_666 ?
O23 Na1 Na2 103.45(7) 2_666 1_666 ?
O23 Na1 Na2 65.45(6) 1_666 1_666 ?
F1 Na1 Na2 36.72(5) 1_656 1_666 ?
O31 Na1 Na2 101.57(6) 2_666 1_666 ?
Na3 Na1 Na2 107.13(4) 2_677 1_666 ?
Fe1 Na1 Na2 66.36(3) 1_656 1_666 ?
Na4 Na1 Na2 58.15(3) 1_655 1_666 ?
Na1 Na1 Na2 83.08(4) 2_777 1_666 ?
O14 Na1 Na6 91.50(7) . 2_667 ?
F2 Na1 Na6 35.09(4) 2_667 2_667 ?
O23 Na1 Na6 158.06(7) 2_666 2_667 ?
O23 Na1 Na6 121.05(7) 1_666 2_667 ?
F1 Na1 Na6 82.24(5) 1_656 2_667 ?
O31 Na1 Na6 62.02(6) 2_666 2_667 ?
Na3 Na1 Na6 59.65(3) 2_677 2_667 ?
Fe1 Na1 Na6 64.07(3) 1_656 2_667 ?
Na4 Na1 Na6 118.77(4) 1_655 2_667 ?
Na1 Na1 Na6 161.39(6) 2_777 2_667 ?
Na2 Na1 Na6 88.62(4) 1_666 2_667 ?
F3 Na2 F1 90.19(7) . 1_545 ?
F3 Na2 O33 90.25(8) . 1_545 ?
F1 Na2 O33 81.13(7) 1_545 1_545 ?
F3 Na2 O11 134.10(8) . 2_666 ?
F1 Na2 O11 109.88(7) 1_545 2_666 ?
O33 Na2 O11 132.33(9) 1_545 2_666 ?
F3 Na2 O33 93.13(8) . 2_666 ?
F1 Na2 O33 165.14(8) 1_545 2_666 ?
O33 Na2 O33 84.37(8) 1_545 2_666 ?
O11 Na2 O33 77.80(8) 2_666 2_666 ?
F3 Na2 O12 168.82(8) . 2_666 ?
F1 Na2 O12 80.77(7) 1_545 2_666 ?
O33 Na2 O12 81.91(8) 1_545 2_666 ?
O11 Na2 O12 56.14(6) 2_666 2_666 ?
O33 Na2 O12 94.01(8) 2_666 2_666 ?
F3 Na2 S1 159.68(7) . 2_666 ?
F1 Na2 S1 90.83(5) 1_545 2_666 ?
O33 Na2 S1 109.96(7) 1_545 2_666 ?
O11 Na2 S1 28.65(5) 2_666 2_666 ?
O33 Na2 S1 91.05(7) 2_666 2_666 ?
O12 Na2 S1 28.62(5) 2_666 2_666 ?
F3 Na2 Na4 129.53(6) . 1_544 ?
F1 Na2 Na4 39.35(5) 1_545 1_544 ?
O33 Na2 Na4 83.79(6) 1_545 1_544 ?
O11 Na2 Na4 79.20(6) 2_666 1_544 ?
O33 Na2 Na4 135.58(7) 2_666 1_544 ?
O12 Na2 Na4 41.93(5) 2_666 1_544 ?
S1 Na2 Na4 53.99(3) 2_666 1_544 ?
F3 Na2 Na2 92.29(6) . 2_656 ?
F1 Na2 Na2 123.66(7) 1_545 2_656 ?
O33 Na2 Na2 42.60(5) 1_545 2_656 ?
O11 Na2 Na2 107.88(7) 2_666 2_656 ?
O33 Na2 Na2 41.77(5) 2_666 2_656 ?
O12 Na2 Na2 87.33(6) 2_666 2_656 ?
S1 Na2 Na2 103.94(5) 2_666 2_656 ?
Na4 Na2 Na2 114.42(5) 1_544 2_656 ?
F3 Na2 Na5 41.19(5) . 2 ?
F1 Na2 Na5 73.46(5) 1_545 2 ?
O33 Na2 Na5 51.21(6) 1_545 2 ?
O11 Na2 Na5 174.95(7) 2_666 2 ?
O33 Na2 Na5 99.82(7) 2_666 2 ?
O12 Na2 Na5 128.74(6) 2_666 2 ?
S1 Na2 Na5 156.39(5) 2_666 2 ?
Na4 Na2 Na5 105.40(4) 1_544 2 ?
Na2 Na2 Na5 72.34(4) 2_656 2 ?
F3 Na2 Na3 34.87(5) . 1_545 ?
F1 Na2 Na3 123.23(6) 1_545 1_545 ?
O33 Na2 Na3 85.31(6) 1_545 1_545 ?
O11 Na2 Na3 119.50(6) 2_666 1_545 ?
O33 Na2 Na3 58.31(6) 2_666 1_545 ?
O12 Na2 Na3 150.59(7) 2_666 1_545 ?
S1 Na2 Na3 145.01(4) 2_666 1_545 ?
Na4 Na2 Na3 160.93(4) 1_544 1_545 ?
Na2 Na2 Na3 65.67(4) 2_656 1_545 ?
Na5 Na2 Na3 55.77(3) 2 1_545 ?
F3 Na2 Na1 81.56(5) . 1_444 ?
F1 Na2 Na1 37.11(4) 1_545 1_444 ?
O33 Na2 Na1 117.08(6) 1_545 1_444 ?
O11 Na2 Na1 90.36(6) 2_666 1_444 ?
O33 Na2 Na1 157.74(7) 2_666 1_444 ?
O12 Na2 Na1 94.88(6) 2_666 1_444 ?
S1 Na2 Na1 87.08(3) 2_666 1_444 ?
Na4 Na2 Na1 58.00(3) 1_544 1_444 ?
Na2 Na2 Na1 159.10(6) 2_656 1_444 ?
Na5 Na2 Na1 90.39(4) 2 1_444 ?
Na3 Na2 Na1 114.52(4) 1_545 1_444 ?
O12 Na3 F2 177.81(9) . 1_565 ?
O12 Na3 O14 94.82(8) . 2_677 ?
F2 Na3 O14 87.36(8) 1_565 2_677 ?
O12 Na3 F3 106.86(8) . 1_565 ?
F2 Na3 F3 71.26(6) 1_565 1_565 ?
O14 Na3 F3 141.64(9) 2_677 1_565 ?
O12 Na3 O34 86.31(9) . 2_676 ?
F2 Na3 O34 93.44(8) 1_565 2_676 ?
O14 Na3 O34 98.66(9) 2_677 2_676 ?
F3 Na3 O34 113.67(8) 1_565 2_676 ?
O12 Na3 O24 92.89(8) . 2_566 ?
F2 Na3 O24 87.37(7) 1_565 2_566 ?
O14 Na3 O24 81.22(8) 2_677 2_566 ?
F3 Na3 O24 66.74(6) 1_565 2_566 ?
O34 Na3 O24 179.18(8) 2_676 2_566 ?
O12 Na3 S3 83.90(6) . 2_676 ?
F2 Na3 S3 94.99(6) 1_565 2_676 ?
O14 Na3 S3 122.58(7) 2_677 2_676 ?
F3 Na3 S3 91.50(6) 1_565 2_676 ?
O34 Na3 S3 23.95(5) 2_676 2_676 ?
O24 Na3 S3 156.13(6) 2_566 2_676 ?
O12 Na3 Fe2 142.66(7) . 1_565 ?
F2 Na3 Fe2 35.61(4) 1_565 1_565 ?
O14 Na3 Fe2 114.11(6) 2_677 1_565 ?
F3 Na3 Fe2 36.12(4) 1_565 1_565 ?
O34 Na3 Fe2 110.59(7) 2_676 1_565 ?
O24 Na3 Fe2 70.18(5) 2_566 1_565 ?
S3 Na3 Fe2 98.39(3) 2_676 1_565 ?
O12 Na3 S1 77.39(6) . 2_677 ?
F2 Na3 S1 104.76(6) 1_565 2_677 ?
O14 Na3 S1 20.72(5) 2_677 2_677 ?
F3 Na3 S1 159.50(6) 1_565 2_677 ?
O34 Na3 S1 86.39(6) 2_676 2_677 ?
O24 Na3 S1 93.26(5) 2_566 2_677 ?
S3 Na3 S1 108.97(4) 2_676 2_677 ?
Fe2 Na3 S1 134.55(4) 1_565 2_677 ?
O12 Na3 Na1 138.30(7) . 2_677 ?
F2 Na3 Na1 43.87(5) 1_565 2_677 ?
O14 Na3 Na1 43.67(6) 2_677 2_677 ?
F3 Na3 Na1 107.04(6) 1_565 2_677 ?
O34 Na3 Na1 101.50(7) 2_676 2_677 ?
O24 Na3 Na1 78.97(5) 2_566 2_677 ?
S3 Na3 Na1 118.57(4) 2_676 2_677 ?
Fe2 Na3 Na1 72.65(3) 1_565 2_677 ?
S1 Na3 Na1 62.56(3) 2_677 2_677 ?
O12 Na3 Na5 72.72(7) . 2_565 ?
F2 Na3 Na5 106.15(6) 1_565 2_565 ?
O14 Na3 Na5 118.97(7) 2_677 2_565 ?
F3 Na3 Na5 44.58(5) 1_565 2_565 ?
O34 Na3 Na5 137.67(7) 2_676 2_565 ?
O24 Na3 Na5 42.09(5) 2_566 2_565 ?
S3 Na3 Na5 115.22(4) 2_676 2_565 ?
Fe2 Na3 Na5 72.71(3) 1_565 2_565 ?
S1 Na3 Na5 122.41(4) 2_677 2_565 ?
Na1 Na3 Na5 118.75(5) 2_677 2_565 ?
O12 Na3 Na4 72.84(6) . . ?
F2 Na3 Na4 108.70(6) 1_565 . ?
O14 Na3 Na4 48.17(6) 2_677 . ?
F3 Na3 Na4 108.40(6) 1_565 . ?
O34 Na3 Na4 136.91(7) 2_676 . ?
O24 Na3 Na4 42.54(5) 2_566 . ?
S3 Na3 Na4 152.78(4) 2_676 . ?
Fe2 Na3 Na4 108.65(4) 1_565 . ?
S1 Na3 Na4 52.87(3) 2_677 . ?
Na1 Na3 Na4 73.96(4) 2_677 . ?
Na5 Na3 Na4 71.55(4) 2_565 . ?
O13 Na4 F1 145.99(9) . 1_556 ?
O13 Na4 F4 87.42(7) . 1_556 ?
F1 Na4 F4 69.71(6) 1_556 1_556 ?
O13 Na4 O12 91.88(8) . 2_677 ?
F1 Na4 O12 85.11(8) 1_556 2_677 ?
F4 Na4 O12 130.67(8) 1_556 2_677 ?
O13 Na4 O24 80.11(8) . 2_566 ?
F1 Na4 O24 122.24(8) 1_556 2_566 ?
F4 Na4 O24 88.19(8) 1_556 2_566 ?
O12 Na4 O24 140.19(9) 2_677 2_566 ?
O13 Na4 O14 105.27(8) . 2_677 ?
F1 Na4 O14 101.23(7) 1_556 2_677 ?
F4 Na4 O14 165.76(8) 1_556 2_677 ?
O12 Na4 O14 56.69(7) 2_677 2_677 ?
O24 Na4 O14 87.71(8) 2_566 2_677 ?
O13 Na4 S1 101.26(6) . 2_677 ?
F1 Na4 S1 91.91(5) 1_556 2_677 ?
F4 Na4 S1 156.00(7) 1_556 2_677 ?
O12 Na4 S1 28.19(5) 2_677 2_677 ?
O24 Na4 S1 115.20(7) 2_566 2_677 ?
O14 Na4 S1 28.59(5) 2_677 2_677 ?
O13 Na4 S2 105.63(7) . 2_566 ?
F1 Na4 S2 99.12(6) 1_556 2_566 ?
F4 Na4 S2 89.28(5) 1_556 2_566 ?
O12 Na4 S2 137.51(7) 2_677 2_566 ?
O24 Na4 S2 25.52(5) 2_566 2_566 ?
O14 Na4 S2 81.20(6) 2_677 2_566 ?
S1 Na4 S2 109.40(4) 2_677 2_566 ?
O13 Na4 Fe1 117.82(7) . 1_556 ?
F1 Na4 Fe1 34.74(4) 1_556 1_556 ?
F4 Na4 Fe1 35.04(4) 1_556 1_556 ?
O12 Na4 Fe1 108.85(6) 2_677 1_556 ?
O24 Na4 Fe1 109.33(7) 2_566 1_556 ?
O14 Na4 Fe1 135.47(6) 2_677 1_556 ?
S1 Na4 Fe1 124.52(4) 2_677 1_556 ?
S2 Na4 Fe1 96.79(3) 2_566 1_556 ?
O13 Na4 Na6 45.61(6) . . ?
F1 Na4 Na6 102.42(6) 1_556 . ?
F4 Na4 Na6 46.27(5) 1_556 . ?
O12 Na4 Na6 104.24(6) 2_677 . ?
O24 Na4 Na6 97.63(7) 2_566 . ?
O14 Na4 Na6 147.91(7) 2_677 . ?
S1 Na4 Na6 129.20(5) 2_677 . ?
S2 Na4 Na6 115.77(4) 2_566 . ?
Fe1 Na4 Na6 72.32(3) 1_556 . ?
O13 Na4 S1 20.68(5) . . ?
F1 Na4 S1 150.98(6) 1_556 . ?
F4 Na4 S1 107.53(6) 1_556 . ?
O12 Na4 S1 75.24(6) 2_677 . ?
O24 Na4 S1 85.86(6) 2_566 . ?
O14 Na4 S1 85.76(6) 2_677 . ?
S1 Na4 S1 80.84(3) 2_677 . ?
S2 Na4 S1 109.82(4) 2_566 . ?
Fe1 Na4 S1 134.67(4) 1_556 . ?
Na6 Na4 S1 63.27(3) . . ?
O13 Na4 Na3 73.89(6) . . ?
F1 Na4 Na3 138.72(6) 1_556 . ?
F4 Na4 Na3 142.75(6) 1_556 . ?
O12 Na4 Na3 82.82(6) 2_677 . ?
O24 Na4 Na3 57.44(6) 2_566 . ?
O14 Na4 Na3 40.59(5) 2_677 . ?
S1 Na4 Na3 61.06(3) 2_677 . ?
S2 Na4 Na3 66.19(3) 2_566 . ?
Fe1 Na4 Na3 162.20(4) 1_556 . ?
Na6 Na4 Na3 118.79(4) . . ?
S1 Na4 Na3 60.30(3) . . ?
F4 Na5 O24 107.19(8) . 1_554 ?
F4 Na5 O21 104.73(8) . 2_565 ?
O24 Na5 O21 110.41(9) 1_554 2_565 ?
F4 Na5 F3 87.38(7) . 2 ?
O24 Na5 F3 76.34(8) 1_554 2 ?
O21 Na5 F3 162.96(8) 2_565 2 ?
F4 Na5 O33 97.09(7) . 2_565 ?
O24 Na5 O33 143.60(9) 1_554 2_565 ?
O21 Na5 O33 88.34(7) 2_565 2_565 ?
F3 Na5 O33 78.16(7) 2 2_565 ?
F4 Na5 O31 61.39(6) . 2_565 ?
O24 Na5 O31 166.97(9) 1_554 2_565 ?
O21 Na5 O31 69.24(7) 2_565 2_565 ?
F3 Na5 O31 107.84(7) 2 2_565 ?
O33 Na5 O31 48.63(6) 2_565 2_565 ?
F4 Na5 O24 75.22(7) . 2_565 ?
O24 Na5 O24 81.24(9) 1_554 2_565 ?
O21 Na5 O24 50.61(6) 2_565 2_565 ?
F3 Na5 O24 146.05(7) 2 2_565 ?
O33 Na5 O24 132.07(7) 2_565 2_565 ?
O31 Na5 O24 89.31(7) 2_565 2_565 ?
F4 Na5 S2 88.02(6) . 2_565 ?
O24 Na5 S2 99.42(7) 1_554 2_565 ?
O21 Na5 S2 24.47(5) 2_565 2_565 ?
F3 Na5 S2 172.51(7) 2 2_565 ?
O33 Na5 S2 108.30(6) 2_565 2_565 ?
O31 Na5 S2 74.97(5) 2_565 2_565 ?
O24 Na5 S2 26.52(4) 2_565 2_565 ?
F4 Na5 Na3 127.19(6) . 2_565 ?
O24 Na5 Na3 58.18(7) 1_554 2_565 ?
O21 Na5 Na3 128.08(7) 2_565 2_565 ?
F3 Na5 Na3 41.36(5) 2 2_565 ?
O33 Na5 Na3 85.57(6) 2_565 2_565 ?
O31 Na5 Na3 132.95(6) 2_565 2_565 ?
O24 Na5 Na3 136.96(6) 2_565 2_565 ?
S2 Na5 Na3 141.08(5) 2_565 2_565 ?
F4 Na5 Fe1 29.68(4) . . ?
O24 Na5 Fe1 135.73(7) 1_554 . ?
O21 Na5 Fe1 96.29(6) 2_565 . ?
F3 Na5 Fe1 88.37(5) 2 . ?
O33 Na5 Fe1 68.25(5) 2_565 . ?
O31 Na5 Fe1 34.64(4) 2_565 . ?
O24 Na5 Fe1 90.24(5) 2_565 . ?
S2 Na5 Fe1 90.57(3) 2_565 . ?
Na3 Na5 Fe1 128.06(4) 2_565 . ?
F4 Na5 Na2 83.65(6) . 2 ?
O24 Na5 Na2 113.82(7) 1_554 2 ?
O21 Na5 Na2 129.93(7) 2_565 2 ?
F3 Na5 Na2 38.23(5) 2 2 ?
O33 Na5 Na2 41.67(5) 2_565 2 ?
O31 Na5 Na2 72.76(5) 2_565 2 ?
O24 Na5 Na2 157.16(6) 2_565 2 ?
S2 Na5 Na2 146.73(5) 2_565 2 ?
Na3 Na5 Na2 63.95(4) 2_565 2 ?
Fe1 Na5 Na2 66.95(3) . 2 ?
F4 Na5 Na4 36.27(5) . 1_554 ?
O24 Na5 Na4 99.88(7) 1_554 1_554 ?
O21 Na5 Na4 74.41(6) 2_565 1_554 ?
F3 Na5 Na4 120.75(6) 2 1_554 ?
O33 Na5 Na4 115.45(6) 2_565 1_554 ?
O31 Na5 Na4 67.27(5) 2_565 1_554 ?
O24 Na5 Na4 39.39(5) 2_565 1_554 ?
S2 Na5 Na4 53.41(3) 2_565 1_554 ?
Na3 Na5 Na4 151.39(5) 2_565 1_554 ?
Fe1 Na5 Na4 53.34(3) . 1_554 ?
Na2 Na5 Na4 118.38(4) 2 1_554 ?
O13 Na6 F2 162.53(9) . . ?
O13 Na6 F4 83.96(7) . 1_556 ?
F2 Na6 F4 83.90(6) . 1_556 ?
O13 Na6 O34 83.25(8) . 1_556 ?
F2 Na6 O34 107.32(8) . 1_556 ?
F4 Na6 O34 81.71(7) 1_556 1_556 ?
O13 Na6 O32 80.15(7) . 2_666 ?
F2 Na6 O32 108.94(7) . 2_666 ?
F4 Na6 O32 160.81(8) 1_556 2_666 ?
O34 Na6 O32 106.84(8) 1_556 2_666 ?
O13 Na6 O22 104.19(8) . . ?
F2 Na6 O22 65.07(6) . . ?
F4 Na6 O22 97.28(7) 1_556 . ?
O34 Na6 O22 172.38(8) 1_556 . ?
O32 Na6 O22 76.46(7) 2_666 . ?
O13 Na6 O34 119.70(8) . 2_666 ?
F2 Na6 O34 76.51(6) . 2_666 ?
F4 Na6 O34 148.04(7) 1_556 2_666 ?
O34 Na6 O34 80.38(8) 1_556 2_666 ?
O32 Na6 O34 51.10(6) 2_666 2_666 ?
O22 Na6 O34 97.01(7) . 2_666 ?
O13 Na6 S3 101.14(6) . 2_666 ?
F2 Na6 S3 91.64(5) . 2_666 ?
F4 Na6 S3 174.34(6) 1_556 2_666 ?
O34 Na6 S3 96.35(6) 1_556 2_666 ?
O32 Na6 S3 24.81(5) 2_666 2_666 ?
O22 Na6 S3 83.93(5) . 2_666 ?
O34 Na6 S3 26.50(4) 2_666 2_666 ?
O13 Na6 Na4 43.47(6) . . ?
F2 Na6 Na4 127.97(6) . . ?
F4 Na6 Na4 44.68(5) 1_556 . ?
O34 Na6 Na4 65.00(6) 1_556 . ?
O32 Na6 Na4 122.74(6) 2_666 . ?
O22 Na6 Na4 119.36(6) . . ?
O34 Na6 Na4 141.64(6) 2_666 . ?
S3 Na6 Na4 139.02(4) 2_666 . ?
O13 Na6 Fe2 135.07(7) . . ?
F2 Na6 Fe2 31.13(4) . . ?
F4 Na6 Fe2 85.69(5) 1_556 . ?
O34 Na6 Fe2 137.93(6) 1_556 . ?
O32 Na6 Fe2 98.02(6) 2_666 . ?
O22 Na6 Fe2 34.56(4) . . ?
O34 Na6 Fe2 90.13(5) 2_666 . ?
S3 Na6 Fe2 92.30(3) 2_666 . ?
Na4 Na6 Fe2 126.50(4) . . ?
O13 Na6 Na3 156.63(7) . 1_545 ?
F2 Na6 Na3 37.50(4) . 1_545 ?
F4 Na6 Na3 119.42(6) 1_556 1_545 ?
O34 Na6 Na3 99.31(6) 1_556 1_545 ?
O32 Na6 Na3 76.87(6) 2_666 1_545 ?
O22 Na6 Na3 74.54(5) . 1_545 ?
O34 Na6 Na3 39.46(5) 2_666 1_545 ?
S3 Na6 Na3 55.51(3) 2_666 1_545 ?
Na4 Na6 Na3 156.89(5) . 1_545 ?
Fe2 Na6 Na3 53.77(3) . 1_545 ?
O13 Na6 Na1 147.60(7) . 2_667 ?
F2 Na6 Na1 34.16(4) . 2_667 ?
F4 Na6 Na1 69.97(5) 1_556 2_667 ?
O34 Na6 Na1 74.46(6) 1_556 2_667 ?
O32 Na6 Na1 128.49(6) 2_666 2_667 ?
O22 Na6 Na1 98.07(6) . 2_667 ?
O34 Na6 Na1 79.81(5) 2_666 2_667 ?
S3 Na6 Na1 104.40(4) 2_666 2_667 ?
Na4 Na6 Na1 104.78(4) . 2_667 ?
Fe2 Na6 Na1 63.51(3) . 2_667 ?
Na3 Na6 Na1 52.95(3) 1_545 2_667 ?
Fe1 F1 Na4 102.15(7) . 1_554 ?
Fe1 F1 Na2 136.16(8) . 1_565 ?
Na4 F1 Na2 100.33(7) 1_554 1_565 ?
Fe1 F1 Na1 106.60(7) . 1_454 ?
Na4 F1 Na1 99.46(7) 1_554 1_454 ?
Na2 F1 Na1 106.17(7) 1_565 1_454 ?
Fe2 F2 Na3 100.90(7) . 1_545 ?
Fe2 F2 Na1 133.35(8) . 2_667 ?
Na3 F2 Na1 93.85(7) 1_545 2_667 ?
Fe2 F2 Na6 108.74(7) . . ?
Na3 F2 Na6 102.57(7) 1_545 . ?
Na1 F2 Na6 110.74(7) 2_667 . ?
Fe2 F3 Na2 118.08(8) . . ?
Fe2 F3 Na3 99.59(7) . 1_545 ?
Na2 F3 Na3 110.34(8) . 1_545 ?
Fe2 F3 Na5 130.52(8) . 2 ?
Na2 F3 Na5 100.58(7) . 2 ?
Na3 F3 Na5 94.06(7) 1_545 2 ?
Fe1 F4 Na5 113.67(8) . . ?
Fe1 F4 Na4 100.61(7) . 1_554 ?
Na5 F4 Na4 107.89(8) . 1_554 ?
Fe1 F4 Na6 128.62(8) . 1_554 ?
Na5 F4 Na6 110.70(8) . 1_554 ?
Na4 F4 Na6 89.06(7) 1_554 1_554 ?
S1 O11 Fe3 132.50(12) . . ?
S1 O11 Na2 99.29(10) . 2_666 ?
Fe3 O11 Na2 127.03(9) . 2_666 ?
S1 O12 Na3 136.43(13) . . ?
S1 O12 Na4 101.43(11) . 2_677 ?
Na3 O12 Na4 108.59(9) . 2_677 ?
S1 O12 Na2 95.14(10) . 2_666 ?
Na3 O12 Na2 113.76(9) . 2_666 ?
Na4 O12 Na2 92.75(8) 2_677 2_666 ?
S1 O13 Na4 125.38(12) . . ?
S1 O13 Na6 130.69(13) . . ?
Na4 O13 Na6 90.92(8) . . ?
S1 O14 Na3 125.85(12) . 2_677 ?
S1 O14 Na1 132.33(13) . . ?
Na3 O14 Na1 93.96(8) 2_677 . ?
S1 O14 Na4 92.84(10) . 2_677 ?
Na3 O14 Na4 91.24(8) 2_677 2_677 ?
Na1 O14 Na4 113.46(9) . 2_677 ?
S2 O21 Fe3 130.69(11) . . ?
S2 O21 Na5 112.22(11) . 2_565 ?
Fe3 O21 Na5 117.00(8) . 2_565 ?
S2 O22 Fe2 134.19(12) . . ?
S2 O22 Na6 112.53(11) . . ?
Fe2 O22 Na6 98.22(8) . . ?
S2 O23 Na1 128.15(12) . 2_666 ?
S2 O23 Na1 132.31(13) . 1_444 ?
Na1 O23 Na1 99.17(8) 2_666 1_444 ?
S2 O24 Na5 132.85(13) . 1_556 ?
S2 O24 Na4 109.49(12) . 2_566 ?
Na5 O24 Na4 117.49(9) 1_556 2_566 ?
S2 O24 Na3 105.52(12) . 2_566 ?
Na5 O24 Na3 79.73(7) 1_556 2_566 ?
Na4 O24 Na3 80.03(7) 2_566 2_566 ?
S2 O24 Na5 86.46(10) . 2_565 ?
Na5 O24 Na5 98.77(9) 1_556 2_565 ?
Na4 O24 Na5 87.73(8) 2_566 2_565 ?
Na3 O24 Na5 165.12(8) 2_566 2_565 ?
S3 O31 Fe1 132.65(12) . . ?
S3 O31 Na1 120.12(11) . 2_666 ?
Fe1 O31 Na1 100.19(8) . 2_666 ?
S3 O31 Na5 93.07(10) . 2_565 ?
Fe1 O31 Na5 88.97(7) . 2_565 ?
Na1 O31 Na5 117.32(8) 2_666 2_565 ?
S3 O32 Fe3 133.48(12) . . ?
S3 O32 Na6 110.19(11) . 2_666 ?
Fe3 O32 Na6 114.20(8) . 2_666 ?
S3 O33 Na2 132.67(12) . 1_565 ?
S3 O33 Na2 125.52(12) . 2_666 ?
Na2 O33 Na2 95.63(8) 1_565 2_666 ?
S3 O33 Na5 99.57(11) . 2_565 ?
Na2 O33 Na5 87.12(8) 1_565 2_565 ?
Na2 O33 Na5 107.60(9) 2_666 2_565 ?
S3 O34 Na3 115.97(13) . 2_676 ?
S3 O34 Na6 125.86(12) . 1_554 ?
Na3 O34 Na6 117.83(9) 2_676 1_554 ?
S3 O34 Na6 89.10(10) . 2_666 ?
Na3 O34 Na6 86.45(7) 2_676 2_666 ?
Na6 O34 Na6 99.62(8) 1_554 2_666 ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.098

