# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_4-4-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2268024'
loop_
_audit_author_name
_audit_author_address
'Tianyu '
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Na6 O30 Se8 V7'
_chemical_formula_sum            'F6 Na6 O30 Se8 V7'
_chemical_formula_weight         1720.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   12.8701(4)
_cell_length_b                   12.8701(4)
_cell_length_c                   5.1654(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     740.97(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6979
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      31.1170
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     brown
_exptl_crystal_density_diffrn    3.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7995
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  13.00   0.50    0.08    --    6.45 -77.00 120.00  138
  2  ω      6.00  39.00   0.50    0.08    --    6.45 -99.00  90.00   66
  3  ω    -69.00 -34.00   0.50    0.08    --    6.45 -19.00  30.00   70
  4  ω    -15.00  11.00   0.50    0.08    --    6.45 -19.00  30.00   52
  5  ω     -8.00  45.00   0.50    0.08    --    6.45  77.00 -60.00  106
  6  ω     -9.00  77.00   0.50    0.08    --    6.45  19.00-120.00  172
  7  ω    -17.00  22.00   0.50    0.08    --   -5.51 -99.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                965
_reflns_number_total             986
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         986
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+20.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94773
 0.05227
2. Restrained distances
 V2-F1
 1.782 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: V2(0.166667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se2 Se 0.78034(9) 1.22400(9) 0.2718(12) 0.0029(3) Uani 1 1 d . . . . .
Se1 Se 0.333333 0.666667 0.2358(14) 0.0047(5) Uani 1 3 d S T P . .
V1 V 0.55397(16) 0.94099(17) 0.2660(15) 0.0063(4) Uani 1 1 d . . . . .
Na1 Na 0.8076(6) 1.0604(5) 0.804(2) 0.0255(16) Uani 1 1 d . . . . .
V2 V 1.000000 1.000000 0.778(2) 0.035(2) Uani 0.5 3 d DS T P A 1
O5 O 0.4030(8) 0.8019(9) 0.386(2) 0.008(2) Uani 1 1 d . . . . .
O2 O 0.9049(9) 1.2727(9) 0.084(2) 0.009(2) Uani 1 1 d . U . . .
O3 O 0.7205(7) 1.0736(7) 0.215(2) 0.0037(19) Uani 1 1 d . U . . .
O4 O 0.4861(8) 0.9647(8) 0.000(2) 0.0068(19) Uani 1 1 d . U . . .
F1 F 0.9542(11) 1.0750(10) 1.0007(19) 0.070(6) Uani 1 1 d D . . A 1
O1 O 0.8399(8) 1.2334(8) 0.577(2) 0.0063(18) Uani 1 1 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
Se2 Na1 3.438(6) 5_564 ?
Se2 Na1 3.335(8) 1_554 ?
Se2 O2 1.702(10) . ?
Se2 O3 1.713(8) . ?
Se2 O1 1.729(9) . ?
Se1 O5 1.696(10) 2_665 ?
Se1 O5 1.697(10) 3_565 ?
Se1 O5 1.696(10) . ?
V1 Na1 3.666(6) 6_654 ?
V1 O5 1.971(10) . ?
V1 O2 2.097(11) 6_655 ?
V1 O3 1.979(9) . ?
V1 O4 1.957(10) 4_675 ?
V1 O4 1.734(10) . ?
V1 O1 1.997(10) 6_654 ?
Na1 Na1 3.916(6) 5_565 ?
Na1 Na1 3.916(6) 5_564 ?
Na1 V2 2.947(8) . ?
Na1 O2 2.775(12) 1_556 ?
Na1 O2 2.424(13) 6_655 ?
Na1 O3 2.446(12) 1_556 ?
Na1 F1 2.537(16) 6_654 ?
Na1 F1 2.067(16) . ?
Na1 O1 2.363(11) . ?
V2 V2 2.58269(10) 4_774 ?
V2 V2 2.58270(11) 4_775 ?
V2 F1 1.973(15) 5_564 ?
V2 F1 1.7821(15) 3_675 ?
V2 F1 1.7821(15) 2_765 ?
V2 F1 1.973(15) 4_774 ?
V2 F1 1.7821(14) . ?
V2 F1 1.973(15) 6_654 ?

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
Na1 Se2 Na1 70.6(2) 1_554 5_564 ?
O2 Se2 Na1 40.9(4) . 5_564 ?
O2 Se2 Na1 56.2(4) . 1_554 ?
O2 Se2 O3 97.3(4) . . ?
O2 Se2 O1 101.0(5) . . ?
O3 Se2 Na1 45.0(3) . 1_554 ?
O3 Se2 Na1 89.2(3) . 5_564 ?
O3 Se2 O1 99.6(4) . . ?
O1 Se2 Na1 62.9(3) . 5_564 ?
O1 Se2 Na1 121.4(3) . 1_554 ?
O5 Se1 O5 100.7(4) . 3_565 ?
O5 Se1 O5 100.7(4) 2_665 3_565 ?
O5 Se1 O5 100.7(4) 2_665 . ?
O5 V1 Na1 98.6(3) . 6_654 ?
O5 V1 O2 85.2(4) . 6_655 ?
O5 V1 O3 167.2(4) . . ?
O5 V1 O1 93.7(4) . 6_654 ?
O2 V1 Na1 48.8(3) 6_655 6_654 ?
O3 V1 Na1 73.5(3) . 6_654 ?
O3 V1 O2 82.1(4) . 6_655 ?
O3 V1 O1 85.6(4) . 6_654 ?
O4 V1 Na1 135.1(3) 4_675 6_654 ?
O4 V1 Na1 130.1(4) . 6_654 ?
O4 V1 O5 93.1(4) . . ?
O4 V1 O5 85.5(4) 4_675 . ?
O4 V1 O2 177.7(4) . 6_655 ?
O4 V1 O2 87.5(4) 4_675 6_655 ?
O4 V1 O3 99.6(4) . . ?
O4 V1 O3 93.1(4) 4_675 . ?
O4 V1 O4 93.90(14) . 4_675 ?
O4 V1 O1 170.8(4) 4_675 6_654 ?
O4 V1 O1 95.3(4) . 6_654 ?
O1 V1 Na1 36.0(3) 6_654 6_654 ?
O1 V1 O2 83.3(4) 6_654 6_655 ?
Se2 Na1 Se2 110.9(2) 1_556 6_655 ?
Se2 Na1 V1 148.8(2) 6_655 5_565 ?
Se2 Na1 V1 56.78(11) 1_556 5_565 ?
Se2 Na1 Na1 138.05(14) 6_655 5_565 ?
Se2 Na1 Na1 132.80(14) 6_655 5_564 ?
Se2 Na1 Na1 55.92(15) 1_556 5_565 ?
Se2 Na1 Na1 113.26(19) 1_556 5_564 ?
V1 Na1 Na1 62.98(19) 5_565 5_565 ?
V1 Na1 Na1 58.31(18) 5_565 5_564 ?
Na1 Na1 Na1 82.53(15) 5_565 5_564 ?
V2 Na1 Se2 124.6(4) . 1_556 ?
V2 Na1 Se2 101.23(17) . 6_655 ?
V2 Na1 V1 109.1(2) . 5_565 ?
V2 Na1 Na1 69.8(3) . 5_565 ?
V2 Na1 Na1 66.0(3) . 5_564 ?
O2 Na1 Se2 141.5(4) 1_556 6_655 ?
O2 Na1 Se2 120.8(4) 6_655 1_556 ?
O2 Na1 Se2 27.4(2) 6_655 6_655 ?
O2 Na1 Se2 30.6(2) 1_556 1_556 ?
O2 Na1 V1 129.1(4) 6_655 5_565 ?
O2 Na1 V1 34.6(2) 1_556 5_565 ?
O2 Na1 Na1 110.4(3) 6_655 5_564 ?
O2 Na1 Na1 165.4(3) 6_655 5_565 ?
O2 Na1 Na1 37.9(3) 1_556 5_565 ?
O2 Na1 Na1 84.1(3) 1_556 5_564 ?
O2 Na1 V2 105.0(4) 1_556 . ?
O2 Na1 V2 108.6(4) 6_655 . ?
O2 Na1 O2 146.4(5) 6_655 1_556 ?
O2 Na1 O3 101.2(4) 6_655 1_556 ?
O2 Na1 F1 72.8(4) 6_655 6_654 ?
O3 Na1 Se2 29.7(2) 1_556 1_556 ?
O3 Na1 Se2 83.8(3) 1_556 6_655 ?
O3 Na1 V1 86.3(3) 1_556 5_565 ?
O3 Na1 Na1 142.5(3) 1_556 5_564 ?
O3 Na1 Na1 69.4(2) 1_556 5_565 ?
O3 Na1 V2 122.2(5) 1_556 . ?
O3 Na1 O2 58.4(3) 1_556 1_556 ?
O3 Na1 F1 151.2(5) 1_556 6_654 ?
F1 Na1 Se2 79.0(3) 6_654 6_655 ?
F1 Na1 Se2 88.1(4) . 1_556 ?
F1 Na1 Se2 165.6(4) 6_654 1_556 ?
F1 Na1 Se2 117.1(4) . 6_655 ?
F1 Na1 V1 119.8(3) 6_654 5_565 ?
F1 Na1 V1 92.3(4) . 5_565 ?
F1 Na1 Na1 35.6(3) . 5_565 ?
F1 Na1 Na1 109.7(3) 6_654 5_565 ?
F1 Na1 Na1 61.5(3) 6_654 5_564 ?
F1 Na1 Na1 80.5(4) . 5_564 ?
F1 Na1 V2 41.3(4) 6_654 . ?
F1 Na1 V2 36.60(16) . . ?
F1 Na1 O2 138.2(4) 6_654 1_556 ?
F1 Na1 O2 137.4(5) . 6_655 ?
F1 Na1 O2 73.3(4) . 1_556 ?
F1 Na1 O3 89.8(5) . 1_556 ?
F1 Na1 F1 77.9(4) . 6_654 ?
F1 Na1 O1 115.9(5) . . ?
O1 Na1 Se2 126.4(4) . 6_655 ?
O1 Na1 Se2 77.9(3) . 1_556 ?
O1 Na1 V1 29.8(3) . 5_565 ?
O1 Na1 Na1 51.5(3) . 5_564 ?
O1 Na1 Na1 91.9(3) . 5_565 ?
O1 Na1 V2 116.8(4) . . ?
O1 Na1 O2 101.4(4) . 6_655 ?
O1 Na1 O2 63.4(3) . 1_556 ?
O1 Na1 O3 103.7(4) . 1_556 ?
O1 Na1 F1 105.1(5) . 6_654 ?
Na1 V2 Na1 119.78(7) . 2_765 ?
Na1 V2 Na1 119.78(6) . 3_675 ?
Na1 V2 Na1 119.78(6) 3_675 2_765 ?
V2 V2 Na1 92.7(4) 4_774 . ?
V2 V2 Na1 92.7(4) 4_774 3_675 ?
V2 V2 Na1 87.3(4) 4_775 . ?
V2 V2 Na1 87.3(4) 4_775 2_765 ?
V2 V2 Na1 92.7(4) 4_774 2_765 ?
V2 V2 Na1 87.3(4) 4_775 3_675 ?
V2 V2 V2 180.0 4_774 4_775 ?
F1 V2 Na1 92.3(5) 2_765 . ?
F1 V2 Na1 58.1(4) 6_654 . ?
F1 V2 Na1 126.3(6) 2_765 3_675 ?
F1 V2 Na1 58.1(4) 5_564 3_675 ?
F1 V2 Na1 131.2(4) 5_564 2_765 ?
F1 V2 Na1 43.8(5) . . ?
F1 V2 Na1 92.3(5) . 3_675 ?
F1 V2 Na1 58.1(4) 4_774 2_765 ?
F1 V2 Na1 88.3(4) 4_774 3_675 ?
F1 V2 Na1 88.3(4) 6_654 2_765 ?
F1 V2 Na1 131.2(4) 4_774 . ?
F1 V2 Na1 88.3(4) 5_564 . ?
F1 V2 Na1 92.3(5) 3_675 2_765 ?
F1 V2 Na1 126.3(6) . 2_765 ?
F1 V2 Na1 43.8(5) 2_765 2_765 ?
F1 V2 Na1 126.3(6) 3_675 . ?
F1 V2 Na1 131.2(4) 6_654 3_675 ?
F1 V2 Na1 43.8(5) 3_675 3_675 ?
F1 V2 V2 130.3(5) . 4_774 ?
F1 V2 V2 43.54(5) 5_564 4_774 ?
F1 V2 V2 43.54(5) 4_774 4_774 ?
F1 V2 V2 136.46(5) 4_774 4_775 ?
F1 V2 V2 49.7(5) 3_675 4_775 ?
F1 V2 V2 49.7(5) . 4_775 ?
F1 V2 V2 136.46(5) 5_564 4_775 ?
F1 V2 V2 136.46(5) 6_654 4_775 ?
F1 V2 V2 43.54(5) 6_654 4_774 ?
F1 V2 V2 130.3(5) 3_675 4_774 ?
F1 V2 V2 49.7(5) 2_765 4_775 ?
F1 V2 V2 130.3(5) 2_765 4_774 ?
F1 V2 F1 173.8(5) 3_675 6_654 ?
F1 V2 F1 82.7(7) 2_765 3_675 ?
F1 V2 F1 101.9(4) 2_765 4_774 ?
F1 V2 F1 173.8(5) 2_765 5_564 ?
F1 V2 F1 173.8(5) . 4_774 ?
F1 V2 F1 101.9(4) . 6_654 ?
F1 V2 F1 82.7(7) . 3_675 ?
F1 V2 F1 73.25(8) 4_774 6_654 ?
F1 V2 F1 73.25(8) 4_774 5_564 ?
F1 V2 F1 101.9(4) 3_675 5_564 ?
F1 V2 F1 101.9(4) 2_765 6_654 ?
F1 V2 F1 73.25(8) 5_564 6_654 ?
F1 V2 F1 101.9(4) . 5_564 ?
F1 V2 F1 101.9(4) 3_675 4_774 ?
F1 V2 F1 82.7(7) . 2_765 ?
Se1 O5 V1 124.2(6) . . ?
Se2 O2 V1 122.8(5) . 5_564 ?
Se2 O2 Na1 111.7(5) . 5_564 ?
Se2 O2 Na1 93.2(4) . 1_554 ?
V1 O2 Na1 96.6(4) 5_564 1_554 ?
V1 O2 Na1 122.5(5) 5_564 5_564 ?
Na1 O2 Na1 97.5(5) 5_564 1_554 ?
Se2 O3 V1 129.3(5) . . ?
Se2 O3 Na1 105.3(4) . 1_554 ?
V1 O3 Na1 113.0(4) . 1_554 ?
V1 O4 V1 155.7(5) . 4_674 ?
Na1 F1 Na1 116.2(5) . 5_565 ?
V2 F1 Na1 99.6(6) . . ?
V2 F1 Na1 142.6(7) 4_775 . ?
V2 F1 Na1 80.5(4) 4_775 5_565 ?
V2 F1 Na1 135.5(7) . 5_565 ?
V2 F1 V2 86.8(5) . 4_775 ?
Se2 O1 V1 124.2(5) . 5_565 ?
Se2 O1 Na1 121.6(5) . . ?
V1 O1 Na1 114.2(5) 5_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 Se2 O2 V1 100.0(7) 1_554 . . 5_564 ?
Na1 Se2 O2 V1 -160.6(9) 5_564 . . 5_564 ?
Na1 Se2 O2 Na1 99.4(6) 5_564 . . 1_554 ?
Na1 Se2 O2 Na1 -99.4(6) 1_554 . . 5_564 ?
Na1 Se2 O3 V1 158.7(6) 5_564 . . . ?
Na1 Se2 O3 V1 -138.4(8) 1_554 . . . ?
Na1 Se2 O3 Na1 -63.0(3) 5_564 . . 1_554 ?
Na1 Se2 O1 V1 131.2(5) 1_554 . . 5_565 ?
Na1 Se2 O1 V1 89.7(6) 5_564 . . 5_565 ?
Na1 Se2 O1 Na1 -48.4(6) 1_554 . . . ?
Na1 Se2 O1 Na1 -89.8(6) 5_564 . . . ?
Na1 V1 O4 V1 -126.4(13) 6_654 . . 4_674 ?
Na1 V2 F1 Na1 -144.2(13) . . . 5_565 ?
Na1 V2 F1 Na1 -97.1(6) 2_765 . . . ?
Na1 V2 F1 Na1 132.6(6) 3_675 . . . ?
Na1 V2 F1 Na1 118.7(9) 2_765 . . 5_565 ?
Na1 V2 F1 Na1 -11.6(9) 3_675 . . 5_565 ?
Na1 V2 F1 V2 -84.5(5) 3_675 . . 4_775 ?
Na1 V2 F1 V2 142.8(7) . . . 4_775 ?
Na1 V2 F1 V2 45.7(7) 2_765 . . 4_775 ?
V2 V2 F1 Na1 -107.0(9) 4_774 . . 5_565 ?
V2 V2 F1 Na1 73.0(9) 4_775 . . 5_565 ?
V2 V2 F1 Na1 37.2(7) 4_774 . . . ?
V2 V2 F1 Na1 -142.8(7) 4_775 . . . ?
V2 V2 F1 V2 180.000(9) 4_774 . . 4_775 ?
O5 Se1 O5 V1 -167.2(6) 2_665 . . . ?
O5 Se1 O5 V1 89.6(9) 3_565 . . . ?
O5 V1 O4 V1 129.6(15) . . . 4_674 ?
O2 Se2 O3 V1 -161.1(7) . . . . ?
O2 Se2 O3 Na1 -22.8(5) . . . 1_554 ?
O2 Se2 O1 V1 74.3(7) . . . 5_565 ?
O2 Se2 O1 Na1 -105.3(6) . . . . ?
O3 Se2 O2 V1 119.2(6) . . . 5_564 ?
O3 Se2 O2 Na1 -80.1(5) . . . 5_564 ?
O3 Se2 O2 Na1 19.2(4) . . . 1_554 ?
O3 Se2 O1 V1 173.8(6) . . . 5_565 ?
O3 Se2 O1 Na1 -5.8(6) . . . . ?
O3 V1 O4 V1 -50.0(15) . . . 4_674 ?
O4 V1 O4 V1 43.9(14) 4_675 . . 4_674 ?
F1 V2 F1 Na1 -0.4(8) 6_654 . . . ?
F1 V2 F1 Na1 -69.5(10) 5_564 . . 5_565 ?
F1 V2 F1 Na1 -101.1(9) 2_765 . . . ?
F1 V2 F1 Na1 31.2(12) 3_675 . . 5_565 ?
F1 V2 F1 Na1 -144.6(8) 6_654 . . 5_565 ?
F1 V2 F1 Na1 114.7(7) 2_765 . . 5_565 ?
F1 V2 F1 Na1 175.4(7) 3_675 . . . ?
F1 V2 F1 Na1 74.7(7) 5_564 . . . ?
F1 V2 F1 V2 -41.8(3) 3_675 . . 4_775 ?
F1 V2 F1 V2 142.43(9) 6_654 . . 4_775 ?
F1 V2 F1 V2 41.8(3) 2_765 . . 4_775 ?
F1 V2 F1 V2 -142.43(9) 5_564 . . 4_775 ?
O1 Se2 O2 V1 -139.4(6) . . . 5_564 ?
O1 Se2 O2 Na1 21.2(6) . . . 5_564 ?
O1 Se2 O2 Na1 120.6(4) . . . 1_554 ?
O1 Se2 O3 V1 96.4(7) . . . . ?
O1 Se2 O3 Na1 -125.3(5) . . . 1_554 ?
O1 V1 O4 V1 -136.4(14) 6_654 . . 4_674 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94773
2 0.05227

