# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_lot60a_0m
_database_code_depnum_ccdc_archive 'CCDC 2031308'
loop_
_audit_author_name
_audit_author_address
'Tanja Scholz'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Tetrasodium hexathiohypodiphosphate(IV)'
_chemical_formula_moiety         'Na4 P2 S6'
_chemical_formula_sum            'Na4 P2 S6'
_chemical_properties_physical    ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      500(1)
_chemical_formula_weight         346.26

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_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.
;

_cell_length_a                   6.671(3)
_cell_length_b                   11.450(5)
_cell_length_c                   7.663(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.107(7)
_cell_angle_gamma                90
_cell_volume                     559.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    500(1)
_cell_measurement_reflns_used    1334
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      34.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.600
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1793
_exptl_absorpt_correction_T_max  0.2726
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Smart APEX1, Bruker AXS)'
_diffrn_measurement_method       \wscan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3838
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         35.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1246
_reflns_number_gt                937
_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       'Bruker Suite (Bruker AXS)'
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_structure_solution    'SHELXL-2018/3 (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)+(0.0407P)²+0.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1246
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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
Na1 Na 0.500000 0.16587(15) 0.000000 0.0495(4) Uani 1 2 d S T P . .
Na2 Na 0.500000 0.3199(4) 0.500000 0.0772(11) Uani 0.656(2) 2 d S T P . .
Na3 Na 0.000000 0.500000 0.500000 0.109(2) Uani 0.687(5) 4 d S T P . .
P1 P 0.55019(12) 0.500000 0.15393(11) 0.02598(19) Uani 1 2 d S T P . .
S1 S 0.28602(15) 0.500000 0.23113(14) 0.0412(2) Uani 1 2 d S T P . .
S2 S 0.72286(11) 0.35324(6) 0.23203(10) 0.03971(19) 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
Na1 S1 2.8977(16) 7 ?
Na1 S1 2.8977(16) 3_545 ?
Na1 S2 2.9017(17) 2_655 ?
Na1 S2 2.9017(17) . ?
Na1 S2 2.9261(12) 8_455 ?
Na1 S2 2.9261(12) 7_655 ?
Na1 Na1 3.798(4) 5_655 ?
Na1 Na1 3.852(2) 7_655 ?
Na1 Na1 3.852(2) 7 ?
Na1 Na2 4.218(3) . ?
Na1 Na2 4.218(3) 1_554 ?
Na2 S2 2.8930(13) . ?
Na2 S2 2.8930(13) 2_656 ?
Na2 S1 2.967(3) 5_666 ?
Na2 S1 2.968(3) . ?
Na2 S2 3.055(3) 8_455 ?
Na2 S2 3.055(3) 7_656 ?
Na2 P1 3.453(3) . ?
Na2 P1 3.453(3) 5_666 ?
Na2 Na3 3.663(4) 3_545 ?
Na2 Na2 3.700(4) 7_556 ?
Na2 Na2 3.700(4) 7_656 ?
Na2 Na3 3.922(3) 1_655 ?
Na3 S2 2.8680(11) 5_666 ?
Na3 S2 2.8680(11) 1_455 ?
Na3 S2 2.8680(11) 6_465 ?
Na3 S2 2.8680(11) 2_656 ?
Na3 S1 3.1936(14) . ?
Na3 S1 3.1936(14) 5_566 ?
Na3 P1 3.3699(14) 5_666 ?
Na3 P1 3.3699(14) 1_455 ?
P1 S1 2.0172(14) . ?
P1 S2 2.0256(11) . ?
P1 S2 2.0256(11) 6_565 ?
P1 P1 2.2550(19) 5_665 ?

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
S1 Na1 S1 98.10(7) 7 3_545 ?
S1 Na1 S2 89.05(4) 7 2_655 ?
S1 Na1 S2 170.31(4) 3_545 2_655 ?
S1 Na1 S2 170.31(4) 7 . ?
S1 Na1 S2 89.05(4) 3_545 . ?
S2 Na1 S2 84.65(6) 2_655 . ?
S1 Na1 S2 84.39(4) 7 8_455 ?
S1 Na1 S2 89.98(5) 3_545 8_455 ?
S2 Na1 S2 97.25(4) 2_655 8_455 ?
S2 Na1 S2 89.10(4) . 8_455 ?
S1 Na1 S2 89.98(5) 7 7_655 ?
S1 Na1 S2 84.39(4) 3_545 7_655 ?
S2 Na1 S2 89.10(4) 2_655 7_655 ?
S2 Na1 S2 97.25(4) . 7_655 ?
S2 Na1 S2 171.42(8) 8_455 7_655 ?
S1 Na1 Na1 49.05(3) 7 5_655 ?
S1 Na1 Na1 49.05(3) 3_545 5_655 ?
S2 Na1 Na1 137.68(3) 2_655 5_655 ?
S2 Na1 Na1 137.68(3) . 5_655 ?
S2 Na1 Na1 85.71(4) 8_455 5_655 ?
S2 Na1 Na1 85.71(4) 7_655 5_655 ?
S1 Na1 Na1 137.93(3) 7 7_655 ?
S1 Na1 Na1 85.03(4) 3_545 7_655 ?
S2 Na1 Na1 85.29(6) 2_655 7_655 ?
S2 Na1 Na1 48.90(4) . 7_655 ?
S2 Na1 Na1 137.68(5) 8_455 7_655 ?
S2 Na1 Na1 48.35(2) 7_655 7_655 ?
Na1 Na1 Na1 120.01(5) 5_655 7_655 ?
S1 Na1 Na1 85.03(4) 7 7 ?
S1 Na1 Na1 137.93(3) 3_545 7 ?
S2 Na1 Na1 48.90(4) 2_655 7 ?
S2 Na1 Na1 85.29(6) . 7 ?
S2 Na1 Na1 48.35(2) 8_455 7 ?
S2 Na1 Na1 137.68(5) 7_655 7 ?
Na1 Na1 Na1 120.01(5) 5_655 7 ?
Na1 Na1 Na1 119.98(10) 7_655 7 ?
S1 Na1 Na2 130.79(4) 7 . ?
S1 Na1 Na2 83.96(5) 3_545 . ?
S2 Na1 Na2 96.35(7) 2_655 . ?
S2 Na1 Na2 43.21(4) . . ?
S2 Na1 Na2 46.40(4) 8_455 . ?
S2 Na1 Na2 138.78(4) 7_655 . ?
Na1 Na1 Na2 114.71(6) 5_655 . ?
Na1 Na1 Na2 91.28(5) 7_655 . ?
Na1 Na1 Na2 63.86(3) 7 . ?
S1 Na1 Na2 83.96(5) 7 1_554 ?
S1 Na1 Na2 130.79(4) 3_545 1_554 ?
S2 Na1 Na2 43.21(4) 2_655 1_554 ?
S2 Na1 Na2 96.35(7) . 1_554 ?
S2 Na1 Na2 138.78(4) 8_455 1_554 ?
S2 Na1 Na2 46.40(4) 7_655 1_554 ?
Na1 Na1 Na2 114.71(6) 5_655 1_554 ?
Na1 Na1 Na2 63.86(3) 7_655 1_554 ?
Na1 Na1 Na2 91.28(5) 7 1_554 ?
Na2 Na1 Na2 130.57(12) . 1_554 ?
S2 Na2 S2 164.83(17) . 2_656 ?
S2 Na2 S1 99.11(9) . 5_666 ?
S2 Na2 S1 70.01(6) 2_656 5_666 ?
S2 Na2 S1 70.01(6) . . ?
S2 Na2 S1 99.11(9) 2_656 . ?
S1 Na2 S1 91.95(12) 5_666 . ?
S2 Na2 S2 86.81(6) . 8_455 ?
S2 Na2 S2 103.12(6) 2_656 8_455 ?
S1 Na2 S2 171.96(6) 5_666 8_455 ?
S1 Na2 S2 84.94(4) . 8_455 ?
S2 Na2 S2 103.12(6) . 7_656 ?
S2 Na2 S2 86.81(6) 2_656 7_656 ?
S1 Na2 S2 84.94(4) 5_666 7_656 ?
S1 Na2 S2 171.96(6) . 7_656 ?
S2 Na2 S2 99.08(12) 8_455 7_656 ?
S2 Na2 P1 35.88(4) . . ?
S2 Na2 P1 130.73(12) 2_656 . ?
S1 Na2 P1 89.01(10) 5_666 . ?
S1 Na2 P1 35.62(4) . . ?
S2 Na2 P1 92.72(4) 8_455 . ?
S2 Na2 P1 136.70(3) 7_656 . ?
S2 Na2 P1 130.73(12) . 5_666 ?
S2 Na2 P1 35.88(4) 2_656 5_666 ?
S1 Na2 P1 35.62(4) 5_666 5_666 ?
S1 Na2 P1 89.01(10) . 5_666 ?
S2 Na2 P1 136.70(3) 8_455 5_666 ?
S2 Na2 P1 92.72(4) 7_656 5_666 ?
P1 Na2 P1 106.64(12) . 5_666 ?
S2 Na2 Na3 97.59(8) . 3_545 ?
S2 Na2 Na3 97.59(8) 2_656 3_545 ?
S1 Na2 Na3 134.03(6) 5_666 3_545 ?
S1 Na2 Na3 134.03(6) . 3_545 ?
S2 Na2 Na3 49.54(6) 8_455 3_545 ?
S2 Na2 Na3 49.54(6) 7_656 3_545 ?
P1 Na2 Na3 126.68(6) . 3_545 ?
P1 Na2 Na3 126.68(6) 5_666 3_545 ?
S2 Na2 Na2 135.13(7) . 7_556 ?
S2 Na2 Na2 53.52(2) 2_656 7_556 ?
S1 Na2 Na2 123.38(7) 5_666 7_556 ?
S1 Na2 Na2 92.93(6) . 7_556 ?
S2 Na2 Na2 49.60(7) 8_455 7_556 ?
S2 Na2 Na2 94.97(13) 7_656 7_556 ?
P1 Na2 Na2 123.33(5) . 7_556 ?
P1 Na2 Na2 88.12(5) 5_666 7_556 ?
Na3 Na2 Na2 64.37(12) 3_545 7_556 ?
S2 Na2 Na2 53.52(2) . 7_656 ?
S2 Na2 Na2 135.13(7) 2_656 7_656 ?
S1 Na2 Na2 92.93(6) 5_666 7_656 ?
S1 Na2 Na2 123.38(7) . 7_656 ?
S2 Na2 Na2 94.97(13) 8_455 7_656 ?
S2 Na2 Na2 49.60(7) 7_656 7_656 ?
P1 Na2 Na2 88.12(5) . 7_656 ?
P1 Na2 Na2 123.33(5) 5_666 7_656 ?
Na3 Na2 Na2 64.37(12) 3_545 7_656 ?
Na2 Na2 Na2 128.7(2) 7_556 7_656 ?
S2 Na2 Na3 46.83(4) . 1_655 ?
S2 Na2 Na3 123.04(9) 2_656 1_655 ?
S1 Na2 Na3 53.06(5) 5_666 1_655 ?
S1 Na2 Na3 82.53(8) . 1_655 ?
S2 Na2 Na3 133.46(3) 8_455 1_655 ?
S2 Na2 Na3 89.69(3) 7_656 1_655 ?
P1 Na2 Na3 53.93(4) . 1_655 ?
P1 Na2 Na3 87.74(7) 5_666 1_655 ?
Na3 Na2 Na3 121.73(5) 3_545 1_655 ?
Na2 Na2 Na3 173.90(17) 7_556 1_655 ?
Na2 Na2 Na3 57.36(7) 7_656 1_655 ?
S2 Na3 S2 180.00(2) 5_666 1_455 ?
S2 Na3 S2 108.26(4) 5_666 6_465 ?
S2 Na3 S2 71.74(4) 1_455 6_465 ?
S2 Na3 S2 71.74(4) 5_666 2_656 ?
S2 Na3 S2 108.26(4) 1_455 2_656 ?
S2 Na3 S2 180.0 6_465 2_656 ?
S2 Na3 S1 94.61(4) 5_666 . ?
S2 Na3 S1 85.39(4) 1_455 . ?
S2 Na3 S1 85.39(4) 6_465 . ?
S2 Na3 S1 94.61(4) 2_656 . ?
S2 Na3 S1 85.39(4) 5_666 5_566 ?
S2 Na3 S1 94.61(4) 1_455 5_566 ?
S2 Na3 S1 94.61(4) 6_465 5_566 ?
S2 Na3 S1 85.39(4) 2_656 5_566 ?
S1 Na3 S1 180.0 . 5_566 ?
S2 Na3 P1 36.80(2) 5_666 5_666 ?
S2 Na3 P1 143.20(2) 1_455 5_666 ?
S2 Na3 P1 143.20(2) 6_465 5_666 ?
S2 Na3 P1 36.80(2) 2_656 5_666 ?
S1 Na3 P1 86.85(5) . 5_666 ?
S1 Na3 P1 93.15(5) 5_566 5_666 ?
S2 Na3 P1 143.20(2) 5_666 1_455 ?
S2 Na3 P1 36.80(2) 1_455 1_455 ?
S2 Na3 P1 36.80(2) 6_465 1_455 ?
S2 Na3 P1 143.20(2) 2_656 1_455 ?
S1 Na3 P1 93.15(5) . 1_455 ?
S1 Na3 P1 86.85(5) 5_566 1_455 ?
P1 Na3 P1 180.0 5_666 1_455 ?
S2 Na3 Na2 54.13(2) 5_666 3_455 ?
S2 Na3 Na2 125.87(2) 1_455 3_455 ?
S2 Na3 Na2 54.13(2) 6_465 3_455 ?
S2 Na3 Na2 125.87(2) 2_656 3_455 ?
S1 Na3 Na2 90.0 . 3_455 ?
S1 Na3 Na2 90.0 5_566 3_455 ?
P1 Na3 Na2 90.0 5_666 3_455 ?
P1 Na3 Na2 90.0 1_455 3_455 ?
S2 Na3 Na2 125.87(2) 5_666 7_556 ?
S2 Na3 Na2 54.13(2) 1_455 7_556 ?
S2 Na3 Na2 125.87(2) 6_465 7_556 ?
S2 Na3 Na2 54.13(2) 2_656 7_556 ?
S1 Na3 Na2 90.0 . 7_556 ?
S1 Na3 Na2 90.0 5_566 7_556 ?
P1 Na3 Na2 90.0 5_666 7_556 ?
P1 Na3 Na2 90.0 1_455 7_556 ?
Na2 Na3 Na2 180.0 3_455 7_556 ?
S2 Na3 Na2 132.63(3) 5_666 1_455 ?
S2 Na3 Na2 47.37(3) 1_455 1_455 ?
S2 Na3 Na2 86.50(5) 6_465 1_455 ?
S2 Na3 Na2 93.50(5) 2_656 1_455 ?
S1 Na3 Na2 132.04(4) . 1_455 ?
S1 Na3 Na2 47.96(4) 5_566 1_455 ?
P1 Na3 Na2 124.09(3) 5_666 1_455 ?
P1 Na3 Na2 55.91(3) 1_455 1_455 ?
Na2 Na3 Na2 121.73(5) 3_455 1_455 ?
Na2 Na3 Na2 58.27(5) 7_556 1_455 ?
S2 Na3 Na2 47.37(3) 5_666 5_666 ?
S2 Na3 Na2 132.63(3) 1_455 5_666 ?
S2 Na3 Na2 93.50(5) 6_465 5_666 ?
S2 Na3 Na2 86.50(5) 2_656 5_666 ?
S1 Na3 Na2 47.96(4) . 5_666 ?
S1 Na3 Na2 132.04(4) 5_566 5_666 ?
P1 Na3 Na2 55.91(3) 5_666 5_666 ?
P1 Na3 Na2 124.09(3) 1_455 5_666 ?
Na2 Na3 Na2 58.27(5) 3_455 5_666 ?
Na2 Na3 Na2 121.73(5) 7_556 5_666 ?
Na2 Na3 Na2 180.00(10) 1_455 5_666 ?
S1 P1 S2 112.54(4) . . ?
S1 P1 S2 112.54(4) . 6_565 ?
S2 P1 S2 112.11(7) . 6_565 ?
S1 P1 P1 106.90(6) . 5_665 ?
S2 P1 P1 106.09(4) . 5_665 ?
S2 P1 P1 106.09(4) 6_565 5_665 ?
S1 P1 Na3 114.94(5) . 1_655 ?
S2 P1 Na3 58.00(3) . 1_655 ?
S2 P1 Na3 58.00(3) 6_565 1_655 ?
P1 P1 Na3 138.16(5) 5_665 1_655 ?
S1 P1 Na2 58.95(4) . 5_666 ?
S2 P1 Na2 116.34(6) . 5_666 ?
S2 P1 Na2 56.82(5) 6_565 5_666 ?
P1 P1 Na2 137.53(5) 5_665 5_666 ?
Na3 P1 Na2 70.16(3) 1_655 5_666 ?
S1 P1 Na2 58.95(4) . . ?
S2 P1 Na2 56.82(5) . . ?
S2 P1 Na2 116.34(6) 6_565 . ?
P1 P1 Na2 137.52(5) 5_665 . ?
Na3 P1 Na2 70.16(3) 1_655 . ?
Na2 P1 Na2 73.36(12) 5_666 . ?
P1 S1 Na1 107.20(4) . 7 ?
P1 S1 Na1 107.20(4) . 3_455 ?
Na1 S1 Na1 81.90(7) 7 3_455 ?
P1 S1 Na2 85.43(4) . 5_666 ?
Na1 S1 Na2 167.34(4) 7 5_666 ?
Na1 S1 Na2 93.71(7) 3_455 5_666 ?
P1 S1 Na2 85.43(4) . . ?
Na1 S1 Na2 93.71(7) 7 . ?
Na1 S1 Na2 167.34(4) 3_455 . ?
Na2 S1 Na2 88.05(12) 5_666 . ?
P1 S1 Na3 158.21(5) . . ?
Na1 S1 Na3 89.05(4) 7 . ?
Na1 S1 Na3 89.05(4) 3_455 . ?
Na2 S1 Na3 78.97(4) 5_666 . ?
Na2 S1 Na3 78.97(4) . . ?
P1 S2 Na3 85.20(4) . 1_655 ?
P1 S2 Na2 87.30(8) . . ?
Na3 S2 Na2 85.80(6) 1_655 . ?
P1 S2 Na1 106.73(5) . . ?
Na3 S2 Na1 168.01(3) 1_655 . ?
Na2 S2 Na1 93.42(7) . . ?
P1 S2 Na1 106.77(5) . 7_655 ?
Na3 S2 Na1 95.13(4) 1_655 7_655 ?
Na2 S2 Na1 165.93(8) . 7_655 ?
Na1 S2 Na1 82.75(4) . 7_655 ?
P1 S2 Na2 156.36(6) . 7_656 ?
Na3 S2 Na2 76.33(7) 1_655 7_656 ?
Na2 S2 Na2 76.88(6) . 7_656 ?
Na1 S2 Na2 91.82(7) . 7_656 ?
Na1 S2 Na2 89.67(4) 7_655 7_656 ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.104

