# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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_NaLu(SeO3)2
_database_code_depnum_ccdc_archive 'CCDC 2299653'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Lu Na O6 Se2'
_chemical_formula_sum            'Lu Na O6 Se2'
_chemical_formula_weight         451.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'O Lu Se O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Lu Lu -0.4720 5.8584 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.7180(5)
_cell_length_b                   8.3994(3)
_cell_length_c                   5.3750(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     574.18(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    281.7(2)
_cell_measurement_theta_max      30.4310
_cell_measurement_theta_min      2.8800
_shelx_estimated_absorpt_T_max   0.316
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    29.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      281.7(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  15.00   0.50    0.30    --   -5.06 -99.00 150.00   66
  2  ω    -18.00  28.00   0.50    0.30    --   -5.06 -99.00   0.00   92
  3  ω     -6.00  20.00   0.50    0.30    --   -5.06 -99.00 -60.00   52
  4  ω    -80.00 -10.00   0.50    0.30    --   -5.06 -19.00  60.00  140
  5  ω     -8.00  18.00   0.50    0.30    --    6.70  38.00 -60.00   52
  6  ω     30.00  73.00   0.50    0.30    --    6.70  38.00 -60.00   86
  7  ω    -20.00  65.00   0.50    0.30    --   -5.06  77.00-180.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0520910000
_diffrn_orient_matrix_UB_12      -0.0282436000
_diffrn_orient_matrix_UB_13      0.0164667000
_diffrn_orient_matrix_UB_21      0.0133886000
_diffrn_orient_matrix_UB_22      0.0279730000
_diffrn_orient_matrix_UB_23      -0.1203930000
_diffrn_orient_matrix_UB_31      0.0146961000
_diffrn_orient_matrix_UB_32      0.0745140000
_diffrn_orient_matrix_UB_33      0.0515262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                1387
_reflns_number_total             1464
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.86(2)
 0.14(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Lu1 Lu 0.58569(2) 0.67781(3) 0.43128(7) 0.00877(9) Uani 1 1 d . . . . .
Se1 Se 0.70323(5) 0.47100(7) 0.92629(18) 0.00973(14) Uani 1 1 d . . . . .
Se2 Se 0.42063(5) 0.73347(10) -0.11700(12) 0.00956(17) Uani 1 1 d . . . . .
Na1 Na 0.3802(3) 0.9942(4) 0.3932(8) 0.0244(9) Uani 1 1 d . . . . .
O4 O 0.4768(6) 0.7829(10) 0.1534(13) 0.0173(15) Uani 1 1 d . . . . .
O2 O 0.8278(4) 0.4083(7) 0.9686(11) 0.0159(12) Uani 1 1 d . . . . .
O3 O 0.7126(5) 0.5550(8) 0.6389(10) 0.0166(13) Uani 1 1 d . . . . .
O1 O 0.7012(5) 0.6292(8) 1.1210(10) 0.0161(12) Uani 1 1 d . . . . .
O5 O 0.4839(5) 0.5603(7) -0.2014(10) 0.0116(11) Uani 1 1 d . . . . .
O6 O 0.4864(6) 0.8464(7) -0.3236(11) 0.0135(15) 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
Lu1 Se2 3.2435(8) 1_556 ?
Lu1 Na1 3.734(4) 2_675 ?
Lu1 Na1 4.017(4) 2_674 ?
Lu1 Na1 3.733(4) . ?
Lu1 Na1 4.020(4) 3_565 ?
Lu1 O4 2.220(7) . ?
Lu1 O2 2.236(5) 4_654 ?
Lu1 O3 2.217(6) . ?
Lu1 O1 2.260(6) 1_554 ?
Lu1 O5 2.559(5) 1_556 ?
Lu1 O5 2.300(6) 2_665 ?
Lu1 O6 2.310(6) 1_556 ?
Se1 Na1 3.384(4) 3_566 ?
Se1 O2 1.684(5) . ?
Se1 O3 1.702(6) . ?
Se1 O1 1.692(6) . ?
Se2 Na1 3.413(4) 2_674 ?
Se2 Na1 3.463(4) 1_554 ?
Se2 O4 1.672(7) . ?
Se2 O5 1.723(6) . ?
Se2 O6 1.683(6) . ?
Na1 O4 2.514(8) . ?
Na1 O4 2.961(9) 2_675 ?
Na1 O2 2.515(7) 3_464 ?
Na1 O3 2.542(7) 3_465 ?
Na1 O1 2.898(7) 3_464 ?
Na1 O6 2.383(8) 1_556 ?
Na1 O6 2.455(8) 2_675 ?

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
Se2 Lu1 Na1 59.03(6) 1_556 . ?
Se2 Lu1 Na1 58.06(6) 1_556 2_675 ?
Se2 Lu1 Na1 133.86(6) 1_556 3_565 ?
Se2 Lu1 Na1 120.66(5) 1_556 2_674 ?
Na1 Lu1 Na1 65.94(8) . 2_675 ?
Na1 Lu1 Na1 63.12(8) . 2_674 ?
Na1 Lu1 Na1 87.73(7) 2_675 2_674 ?
Na1 Lu1 Na1 154.88(7) . 3_565 ?
Na1 Lu1 Na1 96.28(7) 2_674 3_565 ?
Na1 Lu1 Na1 101.00(6) 2_675 3_565 ?
O4 Lu1 Se2 92.43(19) . 1_556 ?
O4 Lu1 Na1 40.8(2) . . ?
O4 Lu1 Na1 103.1(2) . 2_675 ?
O4 Lu1 Na1 46.4(2) . 2_674 ?
O4 Lu1 Na1 133.64(19) . 3_565 ?
O4 Lu1 O2 91.3(3) . 4_654 ?
O4 Lu1 O1 88.9(2) . 1_554 ?
O4 Lu1 O5 84.1(2) . 2_665 ?
O4 Lu1 O5 110.9(2) . 1_556 ?
O4 Lu1 O6 78.4(2) . 1_556 ?
O2 Lu1 Se2 97.27(14) 4_654 1_556 ?
O2 Lu1 Na1 74.51(15) 4_654 . ?
O2 Lu1 Na1 40.92(15) 4_654 2_675 ?
O2 Lu1 Na1 81.79(15) 4_654 3_565 ?
O2 Lu1 Na1 54.40(15) 4_654 2_674 ?
O2 Lu1 O1 84.4(2) 4_654 1_554 ?
O2 Lu1 O5 120.92(18) 4_654 1_556 ?
O2 Lu1 O5 165.92(18) 4_654 2_665 ?
O2 Lu1 O6 71.8(2) 4_654 1_556 ?
O3 Lu1 Se2 99.29(15) . 1_556 ?
O3 Lu1 Na1 34.91(16) . 3_565 ?
O3 Lu1 Na1 85.64(18) . 2_675 ?
O3 Lu1 Na1 150.28(17) . . ?
O3 Lu1 Na1 127.08(17) . 2_674 ?
O3 Lu1 O4 167.9(2) . . ?
O3 Lu1 O2 90.0(2) . 4_654 ?
O3 Lu1 O1 79.3(2) . 1_554 ?
O3 Lu1 O5 91.8(2) . 2_665 ?
O3 Lu1 O5 78.5(2) . 1_556 ?
O3 Lu1 O6 113.3(2) . 1_556 ?
O1 Lu1 Se2 177.81(18) 1_554 1_556 ?
O1 Lu1 Na1 61.48(19) 1_554 2_674 ?
O1 Lu1 Na1 44.90(17) 1_554 3_565 ?
O1 Lu1 Na1 122.92(19) 1_554 . ?
O1 Lu1 Na1 123.28(17) 1_554 2_675 ?
O1 Lu1 O5 82.2(2) 1_554 2_665 ?
O1 Lu1 O5 146.0(2) 1_554 1_556 ?
O1 Lu1 O6 152.5(2) 1_554 1_556 ?
O5 Lu1 Se2 96.23(14) 2_665 1_556 ?
O5 Lu1 Se2 31.85(13) 1_556 1_556 ?
O5 Lu1 Na1 111.84(14) 1_556 3_565 ?
O5 Lu1 Na1 153.16(15) 2_665 2_675 ?
O5 Lu1 Na1 109.44(16) 2_665 . ?
O5 Lu1 Na1 114.48(15) 2_665 2_674 ?
O5 Lu1 Na1 150.98(14) 1_556 2_674 ?
O5 Lu1 Na1 80.23(14) 1_556 2_675 ?
O5 Lu1 Na1 87.86(14) 1_556 . ?
O5 Lu1 Na1 91.72(16) 2_665 3_565 ?
O5 Lu1 O5 73.09(10) 2_665 1_556 ?
O5 Lu1 O6 120.0(2) 2_665 1_556 ?
O6 Lu1 Se2 29.65(16) 1_556 1_556 ?
O6 Lu1 Na1 92.82(16) 1_556 2_674 ?
O6 Lu1 Na1 39.81(19) 1_556 2_675 ?
O6 Lu1 Na1 38.00(18) 1_556 . ?
O6 Lu1 Na1 139.36(19) 1_556 3_565 ?
O6 Lu1 O5 61.3(2) 1_556 1_556 ?
O2 Se1 Na1 45.7(2) . 3_566 ?
O2 Se1 O3 100.7(3) . . ?
O2 Se1 O1 100.1(3) . . ?
O3 Se1 Na1 126.2(2) . 3_566 ?
O1 Se1 Na1 58.9(2) . 3_566 ?
O1 Se1 O3 103.7(4) . . ?
Lu1 Se2 Na1 68.18(7) 1_554 2_674 ?
Lu1 Se2 Na1 67.55(7) 1_554 1_554 ?
Na1 Se2 Na1 72.45(9) 2_674 1_554 ?
O4 Se2 Lu1 114.2(3) . 1_554 ?
O4 Se2 Na1 60.2(3) . 2_674 ?
O4 Se2 Na1 124.6(3) . 1_554 ?
O4 Se2 O5 103.8(3) . . ?
O4 Se2 O6 102.8(3) . . ?
O5 Se2 Lu1 51.62(18) . 1_554 ?
O5 Se2 Na1 102.9(2) . 2_674 ?
O5 Se2 Na1 113.77(19) . 1_554 ?
O6 Se2 Lu1 42.8(2) . 1_554 ?
O6 Se2 Na1 38.3(3) . 1_554 ?
O6 Se2 Na1 42.6(3) . 2_674 ?
O6 Se2 O5 94.0(3) . . ?
Lu1 Na1 Lu1 118.72(10) . 2_674 ?
Se1 Na1 Lu1 61.34(7) 3_464 2_674 ?
Se1 Na1 Lu1 124.59(12) 3_464 . ?
Se1 Na1 Se2 135.81(11) 3_464 1_556 ?
Se1 Na1 Se2 115.08(11) 3_464 2_675 ?
Se2 Na1 Lu1 162.75(12) 1_556 2_674 ?
Se2 Na1 Lu1 53.76(5) 2_675 2_674 ?
Se2 Na1 Lu1 87.63(8) 2_675 . ?
Se2 Na1 Lu1 53.43(5) 1_556 . ?
Se2 Na1 Se2 109.03(11) 2_675 1_556 ?
O4 Na1 Lu1 97.1(2) . 2_674 ?
O4 Na1 Lu1 77.08(15) 2_675 2_674 ?
O4 Na1 Lu1 89.68(18) 2_675 . ?
O4 Na1 Lu1 35.26(17) . . ?
O4 Na1 Se1 134.77(18) 2_675 3_464 ?
O4 Na1 Se1 90.3(2) . 3_464 ?
O4 Na1 Se2 82.6(2) . 1_556 ?
O4 Na1 Se2 29.33(13) 2_675 2_675 ?
O4 Na1 Se2 95.9(2) . 2_675 ?
O4 Na1 Se2 87.13(17) 2_675 1_556 ?
O4 Na1 O4 112.9(2) . 2_675 ?
O4 Na1 O2 83.9(3) . 3_464 ?
O4 Na1 O3 124.1(3) . 3_465 ?
O4 Na1 O1 82.6(2) . 3_464 ?
O2 Na1 Lu1 117.85(18) 3_464 . ?
O2 Na1 Lu1 35.63(13) 3_464 2_674 ?
O2 Na1 Se1 28.63(13) 3_464 3_464 ?
O2 Na1 Se2 87.95(16) 3_464 2_675 ?
O2 Na1 Se2 159.25(19) 3_464 1_556 ?
O2 Na1 O4 112.7(2) 3_464 2_675 ?
O2 Na1 O3 107.6(2) 3_464 3_465 ?
O2 Na1 O1 56.61(18) 3_464 3_464 ?
O3 Na1 Lu1 124.26(19) 3_465 2_674 ?
O3 Na1 Lu1 116.28(19) 3_465 . ?
O3 Na1 Se1 80.88(16) 3_465 3_464 ?
O3 Na1 Se2 137.7(2) 3_465 2_675 ?
O3 Na1 Se2 68.06(17) 3_465 1_556 ?
O3 Na1 O4 111.9(2) 3_465 2_675 ?
O3 Na1 O1 62.95(19) 3_465 3_464 ?
O1 Na1 Lu1 91.11(15) 3_464 2_674 ?
O1 Na1 Lu1 108.83(17) 3_464 . ?
O1 Na1 Se1 29.98(13) 3_464 3_464 ?
O1 Na1 Se2 144.54(18) 3_464 2_675 ?
O1 Na1 Se2 105.90(16) 3_464 1_556 ?
O1 Na1 O4 161.3(2) 3_464 2_675 ?
O6 Na1 Lu1 36.65(15) 1_556 . ?
O6 Na1 Lu1 86.01(18) 2_675 . ?
O6 Na1 Lu1 37.06(16) 2_675 2_674 ?
O6 Na1 Lu1 138.0(2) 1_556 2_674 ?
O6 Na1 Se1 93.47(19) 2_675 3_464 ?
O6 Na1 Se1 153.6(2) 1_556 3_464 ?
O6 Na1 Se2 86.5(2) 1_556 2_675 ?
O6 Na1 Se2 25.97(17) 1_556 1_556 ?
O6 Na1 Se2 127.1(2) 2_675 1_556 ?
O6 Na1 Se2 27.66(15) 2_675 2_675 ?
O6 Na1 O4 57.0(2) 2_675 2_675 ?
O6 Na1 O4 71.3(3) 1_556 2_675 ?
O6 Na1 O4 71.5(2) 1_556 . ?
O6 Na1 O4 78.7(3) 2_675 . ?
O6 Na1 O2 154.1(3) 1_556 3_464 ?
O6 Na1 O2 64.9(2) 2_675 3_464 ?
O6 Na1 O3 93.3(3) 1_556 3_465 ?
O6 Na1 O3 156.2(3) 2_675 3_465 ?
O6 Na1 O1 125.5(3) 1_556 3_464 ?
O6 Na1 O1 119.9(2) 2_675 3_464 ?
O6 Na1 O6 101.29(19) 1_556 2_675 ?
Lu1 O4 Na1 103.9(3) . . ?
Lu1 O4 Na1 100.7(3) . 2_674 ?
Se2 O4 Lu1 138.8(4) . . ?
Se2 O4 Na1 90.5(3) . 2_674 ?
Se2 O4 Na1 114.4(4) . . ?
Na1 O4 Na1 95.5(3) . 2_674 ?
Lu1 O2 Na1 103.4(2) 4_645 3_566 ?
Se1 O2 Lu1 136.2(3) . 4_645 ?
Se1 O2 Na1 105.7(3) . 3_566 ?
Lu1 O3 Na1 115.1(2) . 3_565 ?
Se1 O3 Lu1 126.8(3) . . ?
Se1 O3 Na1 117.6(3) . 3_565 ?
Lu1 O1 Na1 101.7(2) 1_556 3_566 ?
Se1 O1 Lu1 127.5(3) . 1_556 ?
Se1 O1 Na1 91.1(3) . 3_566 ?
Lu1 O5 Lu1 140.3(2) 2_664 1_554 ?
Se2 O5 Lu1 118.2(3) . 2_664 ?
Se2 O5 Lu1 96.5(2) . 1_554 ?
Lu1 O6 Na1 103.1(3) 1_554 2_674 ?
Lu1 O6 Na1 105.4(3) 1_554 1_554 ?
Se2 O6 Lu1 107.6(3) . 1_554 ?
Se2 O6 Na1 109.7(3) . 2_674 ?
Se2 O6 Na1 115.7(4) . 1_554 ?
Na1 O6 Na1 114.2(3) 1_554 2_674 ?

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
Lu1 Se2 O4 Lu1 -63.7(7) 1_554 . . . ?
Lu1 Se2 O4 Na1 139.6(3) 1_554 . . . ?
Lu1 Se2 O4 Na1 43.3(3) 1_554 . . 2_674 ?
Lu1 Se2 O5 Lu1 -160.1(4) 1_554 . . 2_664 ?
Lu1 Se2 O6 Na1 117.4(5) 1_554 . . 1_554 ?
Lu1 Se2 O6 Na1 -111.5(5) 1_554 . . 2_674 ?
Na1 Se1 O2 Lu1 129.9(6) 3_566 . . 4_645 ?
Na1 Se1 O3 Lu1 -135.9(3) 3_566 . . . ?
Na1 Se1 O3 Na1 52.9(4) 3_566 . . 3_565 ?
Na1 Se1 O1 Lu1 -105.7(5) 3_566 . . 1_556 ?
Na1 Se2 O4 Lu1 -142.2(5) 1_554 . . . ?
Na1 Se2 O4 Lu1 -107.0(6) 2_674 . . . ?
Na1 Se2 O4 Na1 61.0(4) 1_554 . . . ?
Na1 Se2 O4 Na1 -35.2(3) 1_554 . . 2_674 ?
Na1 Se2 O4 Na1 96.2(4) 2_674 . . . ?
Na1 Se2 O5 Lu1 151.9(2) 2_674 . . 2_664 ?
Na1 Se2 O5 Lu1 -48.08(19) 2_674 . . 1_554 ?
Na1 Se2 O5 Lu1 28.2(2) 1_554 . . 1_554 ?
Na1 Se2 O5 Lu1 -131.9(2) 1_554 . . 2_664 ?
Na1 Se2 O6 Lu1 111.5(5) 2_674 . . 1_554 ?
Na1 Se2 O6 Lu1 -117.4(5) 1_554 . . 1_554 ?
Na1 Se2 O6 Na1 -131.0(5) 2_674 . . 1_554 ?
Na1 Se2 O6 Na1 131.0(5) 1_554 . . 2_674 ?
O4 Se2 O5 Lu1 89.8(4) . . . 2_664 ?
O4 Se2 O5 Lu1 -110.1(3) . . . 1_554 ?
O4 Se2 O6 Lu1 112.0(4) . . . 1_554 ?
O4 Se2 O6 Na1 -130.6(3) . . . 1_554 ?
O4 Se2 O6 Na1 0.4(4) . . . 2_674 ?
O2 Se1 O3 Lu1 -177.9(4) . . . . ?
O2 Se1 O3 Na1 10.8(4) . . . 3_565 ?
O2 Se1 O1 Lu1 -126.2(4) . . . 1_556 ?
O2 Se1 O1 Na1 -20.5(3) . . . 3_566 ?
O3 Se1 O2 Lu1 -99.2(5) . . . 4_645 ?
O3 Se1 O2 Na1 130.9(3) . . . 3_566 ?
O3 Se1 O1 Lu1 130.1(4) . . . 1_556 ?
O3 Se1 O1 Na1 -124.2(3) . . . 3_566 ?
O1 Se1 O2 Lu1 154.6(5) . . . 4_645 ?
O1 Se1 O2 Na1 24.7(3) . . . 3_566 ?
O1 Se1 O3 Lu1 -74.6(4) . . . . ?
O1 Se1 O3 Na1 114.2(4) . . . 3_565 ?
O5 Se2 O4 Lu1 -9.8(7) . . . . ?
O5 Se2 O4 Na1 -166.6(3) . . . . ?
O5 Se2 O4 Na1 97.1(3) . . . 2_674 ?
O5 Se2 O6 Lu1 6.8(3) . . . 1_554 ?
O5 Se2 O6 Na1 -104.7(3) . . . 2_674 ?
O5 Se2 O6 Na1 124.2(3) . . . 1_554 ?
O6 Se2 O4 Lu1 -107.3(7) . . . . ?
O6 Se2 O4 Na1 -0.3(3) . . . 2_674 ?
O6 Se2 O4 Na1 95.9(4) . . . . ?
O6 Se2 O5 Lu1 -165.9(4) . . . 2_664 ?
O6 Se2 O5 Lu1 -5.9(3) . . . 1_554 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.296
_oxdiff_exptl_absorpt_empirical_full_min 0.646
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86(2)
2 0.14(2)

