# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_555
_database_code_depnum_ccdc_archive 'CCDC 1487333'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na6 O S8 Si3'
_chemical_formula_weight         494.69

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'
Si Si 0.0817 0.0704 '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/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                   6.8006(8)
_cell_length_b                   14.3414(18)
_cell_length_c                   16.207(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.561(8)
_cell_angle_gamma                90
_cell_volume                     1580.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3293
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    1.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33491
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         27.510
_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             3632
_reflns_number_gt                2687
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0319P)²+1.5241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3632
_refine_ls_number_parameters     163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_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
S1 S 0.15295(11) 0.64145(6) 0.73908(5) 0.01917(19) Uani 1 1 d . . . . .
S2 S 0.59507(11) 0.67740(6) 0.84070(5) 0.02066(19) Uani 1 1 d . . . . .
S3 S 0.53399(11) 0.53895(6) 0.62289(5) 0.01966(19) Uani 1 1 d . . . . .
S4 S 0.28638(12) 0.93868(6) 0.57464(5) 0.02192(19) Uani 1 1 d . . . . .
S5 S 0.11090(13) 0.63576(7) 0.53078(5) 0.0253(2) Uani 1 1 d . . . . .
S6 S 0.14005(12) 0.74754(7) 0.92622(5) 0.0248(2) Uani 1 1 d . . . . .
S7 S 0.33723(14) 0.87070(7) 0.77377(6) 0.0280(2) Uani 1 1 d . U . . .
S8 S 0.75480(13) 0.88440(7) 0.65765(6) 0.0296(2) Uani 1 1 d . . . . .
Si1 Si 0.31973(12) 0.64359(6) 0.62428(5) 0.01535(19) Uani 1 1 d . . . . .
Si2 Si 0.45702(13) 0.85383(6) 0.65090(6) 0.01786(19) Uani 1 1 d . U . . .
Si3 Si 0.31433(13) 0.73314(7) 0.82277(6) 0.0182(2) Uani 1 1 d . . . . .
Na1 Na 0.44630(19) 0.50088(10) 0.79181(9) 0.0273(3) Uani 1 1 d . . . . .
Na2 Na 0.7464(2) 0.56248(10) 0.47218(9) 0.0295(3) Uani 1 1 d . . . . .
Na3 Na -0.0765(2) 0.57651(10) 0.91191(9) 0.0319(3) Uani 1 1 d . . . . .
Na4 Na 0.7805(2) 0.68604(11) 0.67304(10) 0.0340(4) Uani 1 1 d . . . . .
Na5 Na 0.9700(2) 0.82960(11) 0.51266(9) 0.0356(4) Uani 1 1 d . . . . .
Na6 Na 0.7917(2) 0.84877(11) 0.86163(11) 0.0434(4) Uani 1 1 d . . . . .
O1 O 0.4417(3) 0.74234(15) 0.62771(14) 0.0210(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
S1 Si3 2.1781(12) . ?
S1 Si1 2.1888(12) . ?
S1 Na4 2.8136(16) 1_455 ?
S1 Na1 2.9566(16) . ?
S1 Na3 3.3518(17) . ?
S2 Si3 2.0875(12) . ?
S2 Na6 2.8168(18) . ?
S2 Na1 2.8362(17) . ?
S2 Na3 2.8919(16) 1_655 ?
S2 Na5 2.9236(18) 4_576 ?
S2 Na4 3.0093(19) . ?
S3 Si1 2.0919(12) . ?
S3 Na4 2.8097(17) . ?
S3 Na2 2.8408(16) 3_666 ?
S3 Na1 2.8603(17) . ?
S3 Na2 2.8699(17) . ?
S3 Na6 2.9836(18) 2_646 ?
S4 Si2 2.0801(13) . ?
S4 Na3 2.7999(17) 2_556 ?
S4 Na3 2.8143(17) 4_675 ?
S4 Na5 2.8361(17) 1_455 ?
S4 Na1 2.8376(17) 2_556 ?
S5 Si1 2.0697(12) . ?
S5 Na2 2.8466(16) 1_455 ?
S5 Na5 2.9541(19) 1_455 ?
S5 Na2 3.0046(18) 3_666 ?
S5 Na6 3.024(2) 4_575 ?
S5 Na4 3.3146(18) 1_455 ?
S6 Si3 2.0731(13) . ?
S6 Na5 2.8566(17) 4_576 ?
S6 Na3 2.8693(18) . ?
S6 Na2 2.9139(18) 4_576 ?
S6 Na6 2.9611(19) 1_455 ?
S7 Si3 2.1329(14) . ?
S7 Si2 2.1726(13) . ?
S7 Na1 2.8797(17) 2_556 ?
S8 Si2 2.0739(12) . ?
S8 Na1 2.7496(16) 2_656 ?
S8 Na4 2.8608(19) . ?
S8 Na5 2.8895(18) . ?
S8 Na3 3.2100(19) 2_556 ?
S8 Na6 3.352(2) . ?
Si1 O1 1.642(2) . ?
Si1 Na2 3.3716(17) 3_666 ?
Si2 O1 1.646(2) . ?
Si2 Na3 3.4513(18) 2_556 ?
Si3 Na5 3.3672(17) 4_576 ?
Na1 S8 2.7496(16) 2_646 ?
Na1 S4 2.8376(17) 2_546 ?
Na1 S7 2.8797(17) 2_546 ?
Na1 Na6 3.769(2) 2_646 ?
Na1 Na3 3.921(2) 1_655 ?
Na1 Na5 4.045(2) 2_646 ?
Na2 S3 2.8408(16) 3_666 ?
Na2 S5 2.8466(16) 1_655 ?
Na2 S6 2.9139(18) 4_675 ?
Na2 S5 3.0045(18) 3_666 ?
Na2 Si1 3.3715(17) 3_666 ?
Na2 Na6 3.780(2) 4_575 ?
Na2 Na2 3.914(3) 3_666 ?
Na2 Na2 3.982(3) 3_766 ?
Na2 Na6 4.090(2) 2_646 ?
Na3 S4 2.7999(16) 2_546 ?
Na3 S4 2.8144(17) 4_576 ?
Na3 S2 2.8919(16) 1_455 ?
Na3 S8 3.2101(19) 2_546 ?
Na3 Si2 3.4512(18) 2_546 ?
Na3 Na3 3.741(3) 3_567 ?
Na3 Na5 3.753(2) 4_476 ?
Na3 Na1 3.921(2) 1_455 ?
Na3 Na6 4.086(2) 1_455 ?
Na4 O1 2.543(3) . ?
Na4 S1 2.8136(16) 1_655 ?
Na4 S5 3.3146(18) 1_655 ?
Na5 S4 2.8361(17) 1_655 ?
Na5 S6 2.8565(17) 4_675 ?
Na5 S2 2.9236(18) 4_675 ?
Na5 S5 2.9541(19) 1_655 ?
Na5 Si3 3.3672(17) 4_675 ?
Na5 Na3 3.753(2) 4_775 ?
Na5 Na1 4.045(2) 2_656 ?
Na5 Na6 4.174(2) 4_675 ?
Na6 S6 2.9611(19) 1_655 ?
Na6 S3 2.9837(18) 2_656 ?
Na6 S5 3.024(2) 4_676 ?
Na6 Na1 3.769(2) 2_656 ?
Na6 Na2 3.780(2) 4_676 ?
Na6 Na3 4.086(2) 1_655 ?
Na6 Na2 4.090(2) 2_656 ?
Na6 Na5 4.174(2) 4_576 ?

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
Si3 S1 Si1 105.00(5) . . ?
Si3 S1 Na4 123.09(5) . 1_455 ?
Si1 S1 Na4 98.36(5) . 1_455 ?
Si3 S1 Na1 84.10(5) . . ?
Si1 S1 Na1 84.35(4) . . ?
Na4 S1 Na1 150.14(5) 1_455 . ?
Si3 S1 Na3 83.29(4) . . ?
Si1 S1 Na3 164.51(5) . . ?
Na4 S1 Na3 87.50(5) 1_455 . ?
Na1 S1 Na3 83.53(4) . . ?
Si3 S2 Na6 96.60(5) . . ?
Si3 S2 Na1 88.84(5) . . ?
Na6 S2 Na1 168.53(6) . . ?
Si3 S2 Na3 161.59(6) . 1_655 ?
Na6 S2 Na3 91.41(5) . 1_655 ?
Na1 S2 Na3 86.38(5) . 1_655 ?
Si3 S2 Na5 82.62(5) . 4_576 ?
Na6 S2 Na5 93.28(5) . 4_576 ?
Na1 S2 Na5 97.43(5) . 4_576 ?
Na3 S2 Na5 80.39(5) 1_655 4_576 ?
Si3 S2 Na4 104.44(5) . . ?
Na6 S2 Na4 82.54(5) . . ?
Na1 S2 Na4 86.33(5) . . ?
Na3 S2 Na4 92.99(5) 1_655 . ?
Na5 S2 Na4 172.12(5) 4_576 . ?
Si1 S3 Na4 82.65(5) . . ?
Si1 S3 Na2 84.79(5) . 3_666 ?
Na4 S3 Na2 159.54(5) . 3_666 ?
Si1 S3 Na1 88.56(5) . . ?
Na4 S3 Na1 89.76(5) . . ?
Na2 S3 Na1 106.04(5) 3_666 . ?
Si1 S3 Na2 106.34(5) . . ?
Na4 S3 Na2 81.61(5) . . ?
Na2 S3 Na2 86.53(5) 3_666 . ?
Na1 S3 Na2 161.53(5) . . ?
Si1 S3 Na6 158.61(6) . 2_646 ?
Na4 S3 Na6 115.25(5) . 2_646 ?
Na2 S3 Na6 80.89(5) 3_666 2_646 ?
Na1 S3 Na6 80.29(5) . 2_646 ?
Na2 S3 Na6 88.63(5) . 2_646 ?
Si2 S4 Na3 88.74(5) . 2_556 ?
Si2 S4 Na3 108.88(5) . 4_675 ?
Na3 S4 Na3 83.57(5) 2_556 4_675 ?
Si2 S4 Na5 107.74(5) . 1_455 ?
Na3 S4 Na5 161.55(6) 2_556 1_455 ?
Na3 S4 Na5 83.25(5) 4_675 1_455 ?
Si2 S4 Na1 92.45(5) . 2_556 ?
Na3 S4 Na1 96.69(5) 2_556 2_556 ?
Na3 S4 Na1 158.67(5) 4_675 2_556 ?
Na5 S4 Na1 90.96(5) 1_455 2_556 ?
Si1 S5 Na2 148.57(6) . 1_455 ?
Si1 S5 Na5 103.96(5) . 1_455 ?
Na2 S5 Na5 91.93(5) 1_455 1_455 ?
Si1 S5 Na2 81.01(5) . 3_666 ?
Na2 S5 Na2 85.73(5) 1_455 3_666 ?
Na5 S5 Na2 173.38(5) 1_455 3_666 ?
Si1 S5 Na6 112.19(5) . 4_575 ?
Na2 S5 Na6 94.88(5) 1_455 4_575 ?
Na5 S5 Na6 88.58(5) 1_455 4_575 ?
Na2 S5 Na6 85.45(5) 3_666 4_575 ?
Si1 S5 Na4 86.78(5) . 1_455 ?
Na2 S5 Na4 73.65(4) 1_455 1_455 ?
Na5 S5 Na4 69.08(4) 1_455 1_455 ?
Na2 S5 Na4 115.99(5) 3_666 1_455 ?
Na6 S5 Na4 154.05(5) 4_575 1_455 ?
Si3 S6 Na5 84.58(5) . 4_576 ?
Si3 S6 Na3 98.43(5) . . ?
Na5 S6 Na3 96.24(5) 4_576 . ?
Si3 S6 Na2 99.06(5) . 4_576 ?
Na5 S6 Na2 92.57(5) 4_576 4_576 ?
Na3 S6 Na2 161.08(5) . 4_576 ?
Si3 S6 Na6 102.98(5) . 1_455 ?
Na5 S6 Na6 170.13(6) 4_576 1_455 ?
Na3 S6 Na6 88.98(5) . 1_455 ?
Na2 S6 Na6 80.08(5) 4_576 1_455 ?
Si3 S7 Si2 105.53(5) . . ?
Si3 S7 Na1 133.31(5) . 2_556 ?
Si2 S7 Na1 89.40(5) . 2_556 ?
Si2 S8 Na1 149.63(6) . 2_656 ?
Si2 S8 Na4 81.56(5) . . ?
Na1 S8 Na4 122.26(5) 2_656 . ?
Si2 S8 Na5 113.69(5) . . ?
Na1 S8 Na5 91.65(5) 2_656 . ?
Na4 S8 Na5 76.67(5) . . ?
Si2 S8 Na3 78.33(5) . 2_556 ?
Na1 S8 Na3 81.88(5) 2_656 2_556 ?
Na4 S8 Na3 155.04(5) . 2_556 ?
Na5 S8 Na3 98.07(5) . 2_556 ?
Si2 S8 Na6 94.78(5) . . ?
Na1 S8 Na6 75.57(5) 2_656 . ?
Na4 S8 Na6 76.02(5) . . ?
Na5 S8 Na6 136.63(5) . . ?
Na3 S8 Na6 120.10(5) 2_556 . ?
O1 Si1 S5 114.48(10) . . ?
O1 Si1 S3 105.51(9) . . ?
S5 Si1 S3 115.23(5) . . ?
O1 Si1 S1 104.42(9) . . ?
S5 Si1 S1 105.31(5) . . ?
S3 Si1 S1 111.46(5) . . ?
O1 Si1 Na2 146.82(9) . 3_666 ?
S5 Si1 Na2 61.67(4) . 3_666 ?
S3 Si1 Na2 57.05(4) . 3_666 ?
S1 Si1 Na2 108.30(5) . 3_666 ?
O1 Si2 S8 106.09(9) . . ?
O1 Si2 S4 113.52(9) . . ?
S8 Si2 S4 116.52(6) . . ?
O1 Si2 S7 107.10(9) . . ?
S8 Si2 S7 107.63(5) . . ?
S4 Si2 S7 105.51(5) . . ?
O1 Si2 Na3 147.81(9) . 2_556 ?
S8 Si2 Na3 65.63(4) . 2_556 ?
S4 Si2 Na3 54.20(4) . 2_556 ?
S7 Si2 Na3 105.00(5) . 2_556 ?
S6 Si3 S2 117.06(6) . . ?
S6 Si3 S7 104.68(5) . . ?
S2 Si3 S7 109.64(5) . . ?
S6 Si3 S1 105.97(5) . . ?
S2 Si3 S1 108.06(5) . . ?
S7 Si3 S1 111.39(5) . . ?
S6 Si3 Na5 57.62(4) . 4_576 ?
S2 Si3 Na5 59.44(4) . 4_576 ?
S7 Si3 Na5 124.33(5) . 4_576 ?
S1 Si3 Na5 124.04(5) . 4_576 ?
S8 Na1 S2 101.44(5) 2_646 . ?
S8 Na1 S4 89.88(5) 2_646 2_546 ?
S2 Na1 S4 105.52(5) . 2_546 ?
S8 Na1 S3 103.93(5) 2_646 . ?
S2 Na1 S3 91.14(5) . . ?
S4 Na1 S3 155.95(6) 2_546 . ?
S8 Na1 S7 101.92(5) 2_646 2_546 ?
S2 Na1 S7 156.56(6) . 2_546 ?
S4 Na1 S7 72.63(4) 2_546 2_546 ?
S3 Na1 S7 85.16(5) . 2_546 ?
S8 Na1 S1 174.34(6) 2_646 . ?
S2 Na1 S1 73.14(4) . . ?
S4 Na1 S1 93.16(5) 2_546 . ?
S3 Na1 S1 74.90(4) . . ?
S7 Na1 S1 83.56(4) 2_546 . ?
S8 Na1 Na6 59.47(4) 2_646 2_646 ?
S2 Na1 Na6 122.09(5) . 2_646 ?
S4 Na1 Na6 126.31(5) 2_546 2_646 ?
S3 Na1 Na6 51.29(4) . 2_646 ?
S7 Na1 Na6 72.57(4) 2_546 2_646 ?
S1 Na1 Na6 121.74(5) . 2_646 ?
S8 Na1 Na3 54.15(4) 2_646 1_655 ?
S2 Na1 Na3 47.40(3) . 1_655 ?
S4 Na1 Na3 99.98(5) 2_546 1_655 ?
S3 Na1 Na3 104.07(5) . 1_655 ?
S7 Na1 Na3 155.58(5) 2_546 1_655 ?
S1 Na1 Na3 120.51(5) . 1_655 ?
Na6 Na1 Na3 95.36(4) 2_646 1_655 ?
S8 Na1 Na5 45.56(4) 2_646 2_646 ?
S2 Na1 Na5 106.03(5) . 2_646 ?
S4 Na1 Na5 44.50(3) 2_546 2_646 ?
S3 Na1 Na5 146.79(5) . 2_646 ?
S7 Na1 Na5 89.09(5) 2_546 2_646 ?
S1 Na1 Na5 136.87(5) . 2_646 ?
Na6 Na1 Na5 95.83(5) 2_646 2_646 ?
Na3 Na1 Na5 70.71(4) 1_655 2_646 ?
S3 Na2 S5 161.39(6) 3_666 1_655 ?
S3 Na2 S3 93.47(5) 3_666 . ?
S5 Na2 S3 101.74(5) 1_655 . ?
S3 Na2 S6 100.16(5) 3_666 4_675 ?
S5 Na2 S6 87.32(5) 1_655 4_675 ?
S3 Na2 S6 101.64(5) . 4_675 ?
S3 Na2 S5 73.85(4) 3_666 3_666 ?
S5 Na2 S5 94.27(5) 1_655 3_666 ?
S3 Na2 S5 93.88(5) . 3_666 ?
S6 Na2 S5 163.75(6) 4_675 3_666 ?
S3 Na2 Si1 38.16(3) 3_666 3_666 ?
S5 Na2 Si1 126.17(5) 1_655 3_666 ?
S3 Na2 Si1 103.04(5) . 3_666 ?
S6 Na2 Si1 132.02(5) 4_675 3_666 ?
S5 Na2 Si1 37.33(3) 3_666 3_666 ?
S3 Na2 Na6 51.21(4) 3_666 4_575 ?
S5 Na2 Na6 137.69(6) 1_655 4_575 ?
S3 Na2 Na6 91.53(5) . 4_575 ?
S6 Na2 Na6 50.51(4) 4_675 4_575 ?
S5 Na2 Na6 125.02(5) 3_666 4_575 ?
Si1 Na2 Na6 88.31(4) 3_666 4_575 ?
S3 Na2 Na2 47.05(3) 3_666 3_666 ?
S5 Na2 Na2 146.83(7) 1_655 3_666 ?
S3 Na2 Na2 46.43(4) . 3_666 ?
S6 Na2 Na2 106.02(6) 4_675 3_666 ?
S5 Na2 Na2 81.24(5) 3_666 3_666 ?
Si1 Na2 Na2 66.09(4) 3_666 3_666 ?
Na6 Na2 Na2 64.20(5) 4_575 3_666 ?
S3 Na2 Na2 117.88(6) 3_666 3_766 ?
S5 Na2 Na2 48.80(4) 1_655 3_766 ?
S3 Na2 Na2 101.33(6) . 3_766 ?
S6 Na2 Na2 133.71(6) 4_675 3_766 ?
S5 Na2 Na2 45.47(3) 3_666 3_766 ?
Si1 Na2 Na2 79.74(5) 3_666 3_766 ?
Na6 Na2 Na2 164.08(7) 4_575 3_766 ?
Na2 Na2 Na2 118.91(7) 3_666 3_766 ?
S3 Na2 Na6 85.81(5) 3_666 2_646 ?
S5 Na2 Na6 96.75(5) 1_655 2_646 ?
S3 Na2 Na6 46.82(4) . 2_646 ?
S6 Na2 Na6 148.41(6) 4_675 2_646 ?
S5 Na2 Na6 47.47(4) 3_666 2_646 ?
Si1 Na2 Na6 68.87(4) 3_666 2_646 ?
Na6 Na2 Na6 120.51(4) 4_575 2_646 ?
Na2 Na2 Na6 56.31(4) 3_666 2_646 ?
Na2 Na2 Na6 64.78(4) 3_766 2_646 ?
S4 Na3 S4 96.43(5) 2_546 4_576 ?
S4 Na3 S6 103.67(5) 2_546 . ?
S4 Na3 S6 99.49(5) 4_576 . ?
S4 Na3 S2 157.70(6) 2_546 1_455 ?
S4 Na3 S2 98.69(5) 4_576 1_455 ?
S6 Na3 S2 89.91(5) . 1_455 ?
S4 Na3 S8 71.63(4) 2_546 2_546 ?
S4 Na3 S8 97.77(5) 4_576 2_546 ?
S6 Na3 S8 162.54(6) . 2_546 ?
S2 Na3 S8 90.10(5) 1_455 2_546 ?
S4 Na3 S1 85.86(4) 2_546 . ?
S4 Na3 S1 164.99(6) 4_576 . ?
S6 Na3 S1 65.62(4) . . ?
S2 Na3 S1 83.77(4) 1_455 . ?
S8 Na3 S1 97.03(5) 2_546 . ?
S4 Na3 Si2 37.05(3) 2_546 2_546 ?
S4 Na3 Si2 106.61(5) 4_576 2_546 ?
S6 Na3 Si2 133.84(5) . 2_546 ?
S2 Na3 Si2 121.90(5) 1_455 2_546 ?
S8 Na3 Si2 36.05(3) 2_546 2_546 ?
S1 Na3 Si2 84.13(4) . 2_546 ?
S4 Na3 Na3 48.38(4) 2_546 3_567 ?
S4 Na3 Na3 48.05(4) 4_576 3_567 ?
S6 Na3 Na3 107.52(6) . 3_567 ?
S2 Na3 Na3 143.72(7) 1_455 3_567 ?
S8 Na3 Na3 82.29(5) 2_546 3_567 ?
S1 Na3 Na3 132.26(6) . 3_567 ?
Si2 Na3 Na3 67.53(5) 2_546 3_567 ?
S4 Na3 Na5 143.20(6) 2_546 4_476 ?
S4 Na3 Na5 48.62(4) 4_576 4_476 ?
S6 Na3 Na5 94.67(5) . 4_476 ?
S2 Na3 Na5 50.17(4) 1_455 4_476 ?
S8 Na3 Na5 98.72(5) 2_546 4_476 ?
S1 Na3 Na5 130.93(5) . 4_476 ?
Si2 Na3 Na5 131.08(5) 2_546 4_476 ?
Na3 Na3 Na5 95.86(6) 3_567 4_476 ?
S4 Na3 Na1 115.00(5) 2_546 1_455 ?
S4 Na3 Na1 99.42(5) 4_576 1_455 ?
S6 Na3 Na1 134.29(5) . 1_455 ?
S2 Na3 Na1 46.22(3) 1_455 1_455 ?
S8 Na3 Na1 43.97(3) 2_546 1_455 ?
S1 Na3 Na1 92.97(4) . 1_455 ?
Si2 Na3 Na1 78.10(4) 2_546 1_455 ?
Na3 Na3 Na1 116.07(6) 3_567 1_455 ?
Na5 Na3 Na1 68.63(4) 4_476 1_455 ?
S4 Na3 Na6 147.47(6) 2_546 1_455 ?
S4 Na3 Na6 100.77(5) 4_576 1_455 ?
S6 Na3 Na6 46.43(4) . 1_455 ?
S2 Na3 Na6 43.56(3) 1_455 1_455 ?
S8 Na3 Na6 131.97(5) 2_546 1_455 ?
S1 Na3 Na6 70.78(4) . 1_455 ?
Si2 Na3 Na6 151.30(5) 2_546 1_455 ?
Na3 Na3 Na6 140.50(7) 3_567 1_455 ?
Na5 Na3 Na6 64.18(4) 4_476 1_455 ?
Na1 Na3 Na6 89.22(4) 1_455 1_455 ?
O1 Na4 S3 67.57(6) . . ?
O1 Na4 S1 172.62(8) . 1_655 ?
S3 Na4 S1 118.15(6) . 1_655 ?
O1 Na4 S8 66.72(6) . . ?
S3 Na4 S8 133.28(6) . . ?
S1 Na4 S8 108.25(5) 1_655 . ?
O1 Na4 S2 83.54(7) . . ?
S3 Na4 S2 88.63(5) . . ?
S1 Na4 S2 91.76(5) 1_655 . ?
S8 Na4 S2 95.39(5) . . ?
O1 Na4 S5 119.11(8) . 1_655 ?
S3 Na4 S5 92.41(5) . 1_655 ?
S1 Na4 S5 66.51(4) 1_655 1_655 ?
S8 Na4 S5 101.36(5) . 1_655 ?
S2 Na4 S5 155.79(6) . 1_655 ?
S4 Na5 S6 167.66(7) 1_655 4_675 ?
S4 Na5 S8 87.16(5) 1_655 . ?
S6 Na5 S8 95.88(5) 4_675 . ?
S4 Na5 S2 97.46(5) 1_655 4_675 ?
S6 Na5 S2 75.74(4) 4_675 4_675 ?
S8 Na5 S2 159.88(7) . 4_675 ?
S4 Na5 S5 103.87(5) 1_655 1_655 ?
S6 Na5 S5 86.37(5) 4_675 1_655 ?
S8 Na5 S5 109.97(6) . 1_655 ?
S2 Na5 S5 88.02(5) 4_675 1_655 ?
S4 Na5 Si3 134.57(6) 1_655 4_675 ?
S6 Na5 Si3 37.80(3) 4_675 4_675 ?
S8 Na5 Si3 131.21(5) . 4_675 ?
S2 Na5 Si3 37.94(3) 4_675 4_675 ?
S5 Na5 Si3 86.45(4) 1_655 4_675 ?
S4 Na5 Na3 48.13(4) 1_655 4_775 ?
S6 Na5 Na3 124.78(5) 4_675 4_775 ?
S8 Na5 Na3 132.93(6) . 4_775 ?
S2 Na5 Na3 49.43(4) 4_675 4_775 ?
S5 Na5 Na3 96.53(5) 1_655 4_775 ?
Si3 Na5 Na3 87.17(4) 4_675 4_775 ?
S4 Na5 Na1 44.53(3) 1_655 2_656 ?
S6 Na5 Na1 136.31(6) 4_675 2_656 ?
S8 Na5 Na1 42.80(3) . 2_656 ?
S2 Na5 Na1 136.69(5) 4_675 2_656 ?
S5 Na5 Na1 116.78(5) 1_655 2_656 ?
Si3 Na5 Na1 156.75(6) 4_675 2_656 ?
Na3 Na5 Na1 90.75(4) 4_775 2_656 ?
S4 Na5 Na6 98.38(5) 1_655 4_675 ?
S6 Na5 Na6 83.61(5) 4_675 4_675 ?
S8 Na5 Na6 156.36(6) . 4_675 ?
S2 Na5 Na6 42.35(4) 4_675 4_675 ?
S5 Na5 Na6 46.39(4) 1_655 4_675 ?
Si3 Na5 Na6 57.46(4) 4_675 4_675 ?
Na3 Na5 Na6 61.79(4) 4_775 4_675 ?
Na1 Na5 Na6 139.55(5) 2_656 4_675 ?
S2 Na6 S6 89.54(5) . 1_655 ?
S2 Na6 S3 174.57(7) . 2_656 ?
S6 Na6 S3 95.89(5) 1_655 2_656 ?
S2 Na6 S5 88.66(5) . 4_676 ?
S6 Na6 S5 92.66(5) 1_655 4_676 ?
S3 Na6 S5 91.23(5) 2_656 4_676 ?
S2 Na6 S8 89.05(5) . . ?
S6 Na6 S8 118.38(6) 1_655 . ?
S3 Na6 S8 88.25(5) 2_656 . ?
S5 Na6 S8 148.85(6) 4_676 . ?
S2 Na6 Na1 130.73(6) . 2_656 ?
S6 Na6 Na1 97.77(5) 1_655 2_656 ?
S3 Na6 Na1 48.42(4) 2_656 2_656 ?
S5 Na6 Na1 139.01(6) 4_676 2_656 ?
S8 Na6 Na1 44.95(3) . 2_656 ?
S2 Na6 Na2 137.40(6) . 4_676 ?
S6 Na6 Na2 49.41(4) 1_655 4_676 ?
S3 Na6 Na2 47.91(4) 2_656 4_676 ?
S5 Na6 Na2 83.31(5) 4_676 4_676 ?
S8 Na6 Na2 117.98(5) . 4_676 ?
Na1 Na6 Na2 74.21(4) 2_656 4_676 ?
S2 Na6 Na3 45.03(4) . 1_655 ?
S6 Na6 Na3 44.59(4) 1_655 1_655 ?
S3 Na6 Na3 140.40(6) 2_656 1_655 ?
S5 Na6 Na3 88.83(5) 4_676 1_655 ?
S8 Na6 Na3 110.88(5) . 1_655 ?
Na1 Na6 Na3 125.48(5) 2_656 1_655 ?
Na2 Na6 Na3 92.89(5) 4_676 1_655 ?
S2 Na6 Na2 134.43(6) . 2_656 ?
S6 Na6 Na2 100.96(5) 1_655 2_656 ?
S3 Na6 Na2 44.54(3) 2_656 2_656 ?
S5 Na6 Na2 47.08(4) 4_676 2_656 ?
S8 Na6 Na2 122.04(5) . 2_656 ?
Na1 Na6 Na2 91.96(5) 2_656 2_656 ?
Na2 Na6 Na2 59.49(4) 4_676 2_656 ?
Na3 Na6 Na2 126.86(5) 1_655 2_656 ?
S2 Na6 Na5 44.37(4) . 4_576 ?
S6 Na6 Na5 85.08(5) 1_655 4_576 ?
S3 Na6 Na5 136.13(6) 2_656 4_576 ?
S5 Na6 Na5 45.03(4) 4_676 4_576 ?
S8 Na6 Na5 129.58(5) . 4_576 ?
Na1 Na6 Na5 174.53(6) 2_656 4_576 ?
Na2 Na6 Na5 111.06(5) 4_676 4_576 ?
Na3 Na6 Na5 54.04(4) 1_655 4_576 ?
Na2 Na6 Na5 92.07(5) 2_656 4_576 ?
Si1 O1 Si2 151.25(16) . . ?
Si1 O1 Na4 101.07(11) . . ?
Si2 O1 Na4 100.79(11) . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.107

