# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_145_crystal1
_database_code_depnum_ccdc_archive 'CCDC 2265827'
loop_
_audit_author_name
_audit_author_address
'Jie Song'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2023-05-27 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B3 K La2 Na2 O9'
_chemical_formula_sum            'B3 K La2 Na2 O9'
_chemical_formula_weight         539.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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           38
_space_group_name_H-M_alt        'A m m 2'
_space_group_name_Hall           'A 2 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   5.1933(6)
_cell_length_b                   11.4720(15)
_cell_length_c                   7.3074(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     435.36(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    297
_cell_measurement_theta_max      32.3000
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3167
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.612
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -42.61 149.39   0.50    2.00  21.03 -16.73 -28.85    --   384
  2  φ    160.08 344.08   0.50    2.00  18.41 -16.73 -59.25    --   368
  3  φ   -128.87  54.13   0.50    2.00  74.14 -16.73  28.85    --   366
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605564000
_diffrn_orient_matrix_UB_12      -0.0132438000
_diffrn_orient_matrix_UB_13      -0.0848755000
_diffrn_orient_matrix_UB_21      -0.0698494000
_diffrn_orient_matrix_UB_22      -0.0458931000
_diffrn_orient_matrix_UB_23      0.0427705000
_diffrn_orient_matrix_UB_31      -0.1013274000
_diffrn_orient_matrix_UB_32      0.0395458000
_diffrn_orient_matrix_UB_33      0.0214026000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                736
_reflns_number_total             752
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.375
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.445
_refine_ls_abs_structure_details 
;
 Flack x determined using 311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         752
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.242
_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)+(0.0377P)²+11.4359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
;
_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
La1 La 0.000000 0.71365(5) 0.70508(14) 0.0059(2) Uani 1 2 d S T P . .
K1 K 0.500000 0.500000 0.3138(8) 0.0227(11) Uani 1 4 d S T P . .
Na1 Na 0.500000 0.500000 0.7987(11) 0.0070(15) Uani 1 4 d S T P . .
Na2 Na 0.000000 0.500000 1.0587(15) 0.016(2) Uani 1 4 d S T P . .
O1 O 0.000000 0.6037(10) 0.3895(16) 0.009(2) Uani 1 2 d S T P . .
O2 O 0.7346(15) 0.1545(8) 0.4951(11) 0.0104(14) Uani 1 1 d . . . . .
O3 O 0.500000 0.3179(12) 0.6190(17) 0.016(2) Uani 1 2 d S T P . .
O4 O 0.000000 0.500000 0.671(2) 0.014(4) Uani 1 4 d S T P . .
B1 B 0.500000 0.2120(14) 0.531(2) 0.010(3) Uani 1 2 d S T P . .
B2 B 0.000000 0.500000 0.480(3) 0.010(4) Uani 1 4 d S TU P . .


_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
La1 O1 2.492(10) 6_565 ?
La1 O1 2.628(12) . ?
La1 O2 2.618(8) 5_455 ?
La1 O2 2.558(8) 3_465 ?
La1 O2 2.558(8) 2_665 ?
La1 O2 2.618(8) 8_655 ?
La1 O3 2.696(4) 2_665 ?
La1 O3 2.696(4) 2_565 ?
La1 O4 2.4639(17) . ?
La1 B1 3.014(9) 2_565 ?
La1 B1 3.014(9) 2_665 ?
La1 B2 2.951(14) . ?
K1 O1 2.909(5) 2_565 ?
K1 O1 2.909(5) . ?
K1 O1 2.909(5) 1_655 ?
K1 O1 2.909(5) 2_665 ?
K1 O2 3.170(10) 5_554 ?
K1 O2 3.170(10) 8_654 ?
K1 O2 3.170(10) 7_554 ?
K1 O2 3.170(10) 6_654 ?
K1 O3 3.056(15) 2_665 ?
K1 O3 3.056(15) . ?
K1 B2 2.867(11) . ?
K1 B2 2.867(11) 1_655 ?
Na1 Na2 3.218(8) 1_655 ?
Na1 Na2 3.218(8) . ?
Na1 O2 2.586(9) 5 ?
Na1 O2 2.586(9) 6_655 ?
Na1 O2 2.586(9) 8_655 ?
Na1 O2 2.586(9) 7 ?
Na1 O3 2.468(13) 2_665 ?
Na1 O3 2.468(13) . ?
Na1 O4 2.760(6) 1_655 ?
Na1 O4 2.760(6) . ?
Na1 B1 2.967(19) 5 ?
Na1 B1 2.967(19) 6_655 ?
Na2 O1 2.694(16) 2_566 ?
Na2 O1 2.694(16) 1_556 ?
Na2 O2 2.293(9) 8_655 ?
Na2 O2 2.293(9) 6_655 ?
Na2 O2 2.293(9) 5_455 ?
Na2 O2 2.293(9) 7_455 ?
Na2 O4 2.836(18) . ?
Na2 B2 3.08(3) 1_556 ?
O1 B2 1.361(16) . ?
O2 B1 1.410(11) . ?
O3 B1 1.37(2) . ?
O4 B2 1.39(3) . ?

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
O1 La1 O1 151.4(3) 6_565 . ?
O1 La1 O2 77.3(3) 6_565 5_455 ?
O1 La1 O2 80.0(3) 6_565 2_665 ?
O1 La1 O2 80.0(3) 6_565 3_465 ?
O1 La1 O2 77.3(3) 6_565 8_655 ?
O1 La1 O3 103.8(3) 6_565 2_565 ?
O1 La1 O3 74.4(3) . 2_565 ?
O1 La1 O3 103.8(3) 6_565 2_665 ?
O1 La1 O3 74.4(3) . 2_665 ?
O1 La1 B1 89.4(3) 6_565 2_565 ?
O1 La1 B1 89.4(3) 6_565 2_665 ?
O1 La1 B1 76.5(3) . 2_665 ?
O1 La1 B1 76.5(3) . 2_565 ?
O1 La1 B2 27.5(5) . . ?
O1 La1 B2 178.9(5) 6_565 . ?
O2 La1 O1 76.0(3) 3_465 . ?
O2 La1 O1 76.0(3) 2_665 . ?
O2 La1 O1 125.9(3) 5_455 . ?
O2 La1 O1 125.9(3) 8_655 . ?
O2 La1 O2 63.6(3) 8_655 5_455 ?
O2 La1 O2 65.2(4) 3_465 2_665 ?
O2 La1 O2 157.33(19) 3_465 8_655 ?
O2 La1 O2 157.33(19) 2_665 5_455 ?
O2 La1 O2 110.8(3) 3_465 5_455 ?
O2 La1 O2 110.8(3) 2_665 8_655 ?
O2 La1 O3 131.4(3) 8_655 2_565 ?
O2 La1 O3 54.6(3) 3_465 2_565 ?
O2 La1 O3 69.3(3) 5_455 2_565 ?
O2 La1 O3 54.6(3) 2_665 2_665 ?
O2 La1 O3 131.4(3) 5_455 2_665 ?
O2 La1 O3 117.3(3) 2_665 2_565 ?
O2 La1 O3 117.3(3) 3_465 2_665 ?
O2 La1 O3 69.3(3) 8_655 2_665 ?
O2 La1 B1 27.8(3) 3_465 2_565 ?
O2 La1 B1 150.3(4) 5_455 2_665 ?
O2 La1 B1 150.3(4) 8_655 2_565 ?
O2 La1 B1 87.8(4) 5_455 2_565 ?
O2 La1 B1 87.8(4) 8_655 2_665 ?
O2 La1 B1 92.5(4) 2_665 2_565 ?
O2 La1 B1 92.5(4) 3_465 2_665 ?
O2 La1 B1 27.8(3) 2_665 2_665 ?
O2 La1 B2 103.6(4) 5_455 . ?
O2 La1 B2 99.0(4) 2_665 . ?
O2 La1 B2 103.6(4) 8_655 . ?
O2 La1 B2 99.0(4) 3_465 . ?
O3 La1 O3 148.8(6) 2_565 2_665 ?
O3 La1 B1 27.1(4) 2_665 2_665 ?
O3 La1 B1 140.3(4) 2_565 2_665 ?
O3 La1 B1 140.3(4) 2_665 2_565 ?
O3 La1 B1 27.1(4) 2_565 2_565 ?
O3 La1 B2 76.0(3) 2_665 . ?
O3 La1 B2 76.0(3) 2_565 . ?
O4 La1 O1 153.1(4) . 6_565 ?
O4 La1 O1 55.5(4) . . ?
O4 La1 O2 121.8(3) . 2_665 ?
O4 La1 O2 79.9(3) . 8_655 ?
O4 La1 O2 79.9(3) . 5_455 ?
O4 La1 O2 121.8(3) . 3_465 ?
O4 La1 O3 81.0(3) . 2_565 ?
O4 La1 O3 81.0(3) . 2_665 ?
O4 La1 B1 103.8(3) . 2_565 ?
O4 La1 B1 103.8(3) . 2_665 ?
O4 La1 B2 28.0(5) . . ?
B1 La1 B1 119.0(6) 2_565 2_665 ?
B2 La1 B1 90.0(4) . 2_665 ?
B2 La1 B1 90.0(4) . 2_565 ?
O1 K1 O1 158.1(5) . 2_665 ?
O1 K1 O1 48.3(4) 1_655 2_665 ?
O1 K1 O1 126.4(4) . 1_655 ?
O1 K1 O1 48.3(4) . 2_565 ?
O1 K1 O1 126.4(4) 2_565 2_665 ?
O1 K1 O1 158.1(5) 1_655 2_565 ?
O1 K1 O2 135.3(3) 1_655 6_654 ?
O1 K1 O2 135.3(3) 2_665 8_654 ?
O1 K1 O2 91.5(3) . 6_654 ?
O1 K1 O2 104.7(3) 2_665 6_654 ?
O1 K1 O2 64.4(3) . 8_654 ?
O1 K1 O2 64.4(3) 1_655 5_554 ?
O1 K1 O2 64.4(3) 2_665 7_554 ?
O1 K1 O2 64.4(3) 2_565 6_654 ?
O1 K1 O2 135.3(3) 2_565 5_554 ?
O1 K1 O2 104.7(3) 1_655 8_654 ?
O1 K1 O2 135.3(3) . 7_554 ?
O1 K1 O2 91.5(3) 1_655 7_554 ?
O1 K1 O2 91.5(3) 2_565 8_654 ?
O1 K1 O2 104.7(3) 2_565 7_554 ?
O1 K1 O2 104.7(3) . 5_554 ?
O1 K1 O2 91.5(3) 2_665 5_554 ?
O1 K1 O3 98.1(3) 1_655 . ?
O1 K1 O3 98.1(3) . . ?
O1 K1 O3 65.3(2) 2_565 . ?
O1 K1 O3 65.3(2) 2_665 . ?
O1 K1 O3 98.1(3) 2_665 2_665 ?
O1 K1 O3 98.1(3) 2_565 2_665 ?
O1 K1 O3 65.3(2) . 2_665 ?
O1 K1 O3 65.3(2) 1_655 2_665 ?
O2 K1 O2 68.0(3) 6_654 8_654 ?
O2 K1 O2 85.4(3) 6_654 5_554 ?
O2 K1 O2 68.0(3) 7_554 5_554 ?
O2 K1 O2 45.2(3) 6_654 7_554 ?
O2 K1 O2 85.4(3) 7_554 8_654 ?
O2 K1 O2 45.2(3) 8_654 5_554 ?
O3 K1 O2 98.9(3) 2_665 8_654 ?
O3 K1 O2 98.9(3) . 7_554 ?
O3 K1 O2 156.69(16) . 5_554 ?
O3 K1 O2 156.69(16) 2_665 7_554 ?
O3 K1 O2 156.69(16) 2_665 6_654 ?
O3 K1 O2 98.9(3) . 6_654 ?
O3 K1 O2 156.69(16) . 8_654 ?
O3 K1 O2 98.9(3) 2_665 5_554 ?
O3 K1 O3 86.3(5) 2_665 . ?
B2 K1 O1 27.2(3) 1_655 2_665 ?
B2 K1 O1 136.7(5) . 1_655 ?
B2 K1 O1 27.2(3) . 2_565 ?
B2 K1 O1 27.2(3) . . ?
B2 K1 O1 27.2(3) 1_655 1_655 ?
B2 K1 O1 136.7(5) 1_655 . ?
B2 K1 O1 136.7(5) 1_655 2_565 ?
B2 K1 O1 136.7(5) . 2_665 ?
B2 K1 O2 87.9(4) . 6_654 ?
B2 K1 O2 131.3(4) 1_655 8_654 ?
B2 K1 O2 131.3(4) . 7_554 ?
B2 K1 O2 87.9(4) 1_655 5_554 ?
B2 K1 O2 87.9(4) 1_655 7_554 ?
B2 K1 O2 131.3(4) . 5_554 ?
B2 K1 O2 87.9(4) . 8_654 ?
B2 K1 O2 131.3(4) 1_655 6_654 ?
B2 K1 O3 72.0(3) . 2_665 ?
B2 K1 O3 72.0(3) 1_655 . ?
B2 K1 O3 72.0(3) . . ?
B2 K1 O3 72.0(3) 1_655 2_665 ?
B2 K1 B2 129.8(9) 1_655 . ?
Na2 Na1 Na2 107.6(4) . 1_655 ?
O2 Na1 Na2 44.9(2) 8_655 . ?
O2 Na1 Na2 93.0(3) 8_655 1_655 ?
O2 Na1 Na2 44.9(2) 5 1_655 ?
O2 Na1 Na2 44.9(2) 7 1_655 ?
O2 Na1 Na2 93.0(3) 6_655 1_655 ?
O2 Na1 Na2 93.0(3) 5 . ?
O2 Na1 Na2 93.0(3) 7 . ?
O2 Na1 Na2 44.9(2) 6_655 . ?
O2 Na1 O2 112.6(5) 8_655 7 ?
O2 Na1 O2 86.5(4) 8_655 6_655 ?
O2 Na1 O2 56.2(4) 5 8_655 ?
O2 Na1 O2 112.6(5) 5 6_655 ?
O2 Na1 O2 56.2(4) 6_655 7 ?
O2 Na1 O2 86.5(4) 5 7 ?
O2 Na1 O4 129.2(2) 8_655 1_655 ?
O2 Na1 O4 129.2(2) 6_655 1_655 ?
O2 Na1 O4 75.2(3) 5 1_655 ?
O2 Na1 O4 75.2(3) 6_655 . ?
O2 Na1 O4 129.2(2) 5 . ?
O2 Na1 O4 75.2(3) 8_655 . ?
O2 Na1 O4 75.2(3) 7 1_655 ?
O2 Na1 O4 129.2(2) 7 . ?
O2 Na1 B1 28.37(19) 5 5 ?
O2 Na1 B1 104.1(4) 6_655 5 ?
O2 Na1 B1 104.1(4) 5 6_655 ?
O2 Na1 B1 28.37(19) 6_655 6_655 ?
O2 Na1 B1 28.37(19) 7 6_655 ?
O2 Na1 B1 104.1(4) 7 5 ?
O2 Na1 B1 104.1(4) 8_655 6_655 ?
O2 Na1 B1 28.37(19) 8_655 5 ?
O3 Na1 Na2 108.32(19) . . ?
O3 Na1 Na2 108.32(19) 2_665 1_655 ?
O3 Na1 Na2 108.32(19) 2_665 . ?
O3 Na1 Na2 108.32(19) . 1_655 ?
O3 Na1 O2 73.4(3) . 7 ?
O3 Na1 O2 73.4(3) 2_665 8_655 ?
O3 Na1 O2 151.1(2) . 5 ?
O3 Na1 O2 151.1(2) . 8_655 ?
O3 Na1 O2 151.1(2) 2_665 7 ?
O3 Na1 O2 151.1(2) 2_665 6_655 ?
O3 Na1 O2 73.4(3) . 6_655 ?
O3 Na1 O2 73.4(3) 2_665 5 ?
O3 Na1 O3 115.7(7) . 2_665 ?
O3 Na1 O4 79.6(2) 2_665 . ?
O3 Na1 O4 79.6(2) 2_665 1_655 ?
O3 Na1 O4 79.6(2) . . ?
O3 Na1 O4 79.6(2) . 1_655 ?
O3 Na1 B1 177.2(6) . 5 ?
O3 Na1 B1 177.2(6) 2_665 6_655 ?
O3 Na1 B1 67.1(4) 2_665 5 ?
O3 Na1 B1 67.1(4) . 6_655 ?
O4 Na1 Na2 163.6(4) . 1_655 ?
O4 Na1 Na2 163.6(4) 1_655 . ?
O4 Na1 Na2 56.0(3) 1_655 1_655 ?
O4 Na1 Na2 56.0(3) . . ?
O4 Na1 O4 140.4(7) . 1_655 ?
O4 Na1 B1 101.20(19) 1_655 5 ?
O4 Na1 B1 101.20(19) . 6_655 ?
O4 Na1 B1 101.20(19) . 5 ?
O4 Na1 B1 101.20(19) 1_655 6_655 ?
B1 Na1 Na2 70.2(2) 5 1_655 ?
B1 Na1 Na2 70.2(2) 5 . ?
B1 Na1 Na2 70.2(2) 6_655 . ?
B1 Na1 Na2 70.2(2) 6_655 1_655 ?
B1 Na1 B1 110.1(7) 5 6_655 ?
K1 Na2 K1 108.7(4) 1_556 1_456 ?
K1 Na2 Na1 71.87(15) 1_456 1_455 ?
K1 Na2 Na1 71.87(15) 1_556 . ?
K1 Na2 Na1 179.5(4) 1_556 1_455 ?
K1 Na2 Na1 179.5(4) 1_456 . ?
Na1 Na2 Na1 107.6(4) 1_455 . ?
O1 Na2 K1 58.45(19) 1_556 1_556 ?
O1 Na2 K1 58.45(19) 2_566 1_456 ?
O1 Na2 K1 58.45(19) 1_556 1_456 ?
O1 Na2 K1 58.45(19) 2_566 1_556 ?
O1 Na2 Na1 122.00(16) 1_556 1_455 ?
O1 Na2 Na1 122.00(16) 2_566 . ?
O1 Na2 Na1 122.00(17) 2_566 1_455 ?
O1 Na2 Na1 122.00(16) 1_556 . ?
O1 Na2 O1 52.4(5) 1_556 2_566 ?
O1 Na2 O4 153.8(2) 1_556 . ?
O1 Na2 O4 153.8(2) 2_566 . ?
O1 Na2 B2 26.2(2) 1_556 1_556 ?
O1 Na2 B2 26.2(2) 2_566 1_556 ?
O2 Na2 K1 68.3(2) 5_455 1_456 ?
O2 Na2 K1 127.3(3) 6_655 1_456 ?
O2 Na2 K1 68.3(2) 6_655 1_556 ?
O2 Na2 K1 127.3(3) 5_455 1_556 ?
O2 Na2 K1 127.3(3) 7_455 1_556 ?
O2 Na2 K1 68.3(2) 7_455 1_456 ?
O2 Na2 K1 68.3(2) 8_655 1_556 ?
O2 Na2 K1 127.3(3) 8_655 1_456 ?
O2 Na2 Na1 111.4(4) 8_655 1_455 ?
O2 Na2 Na1 111.4(4) 5_455 . ?
O2 Na2 Na1 52.8(2) 6_655 . ?
O2 Na2 Na1 52.8(2) 5_455 1_455 ?
O2 Na2 Na1 111.4(4) 6_655 1_455 ?
O2 Na2 Na1 52.8(2) 7_455 1_455 ?
O2 Na2 Na1 52.8(2) 8_655 . ?
O2 Na2 Na1 111.4(4) 7_455 . ?
O2 Na2 O1 121.5(4) 8_655 2_566 ?
O2 Na2 O1 80.8(3) 7_455 2_566 ?
O2 Na2 O1 121.5(4) 5_455 2_566 ?
O2 Na2 O1 121.5(4) 6_655 1_556 ?
O2 Na2 O1 80.8(3) 5_455 1_556 ?
O2 Na2 O1 80.8(3) 8_655 1_556 ?
O2 Na2 O1 121.5(4) 7_455 1_556 ?
O2 Na2 O1 80.8(3) 6_655 2_566 ?
O2 Na2 O2 101.2(4) 7_455 5_455 ?
O2 Na2 O2 156.6(7) 7_455 8_655 ?
O2 Na2 O2 73.9(4) 8_655 5_455 ?
O2 Na2 O2 156.6(7) 6_655 5_455 ?
O2 Na2 O2 73.9(4) 7_455 6_655 ?
O2 Na2 O2 101.2(4) 8_655 6_655 ?
O2 Na2 O4 78.3(3) 5_455 . ?
O2 Na2 O4 78.3(3) 7_455 . ?
O2 Na2 O4 78.3(3) 8_655 . ?
O2 Na2 O4 78.3(3) 6_655 . ?
O2 Na2 B2 101.7(3) 7_455 1_556 ?
O2 Na2 B2 101.7(3) 8_655 1_556 ?
O2 Na2 B2 101.7(3) 6_655 1_556 ?
O2 Na2 B2 101.7(3) 5_455 1_556 ?
O4 Na2 K1 125.67(18) . 1_556 ?
O4 Na2 K1 125.67(18) . 1_456 ?
O4 Na2 Na1 53.8(2) . . ?
O4 Na2 Na1 53.8(2) . 1_455 ?
O4 Na2 B2 180.0 . 1_556 ?
B2 Na2 K1 54.33(18) 1_556 1_456 ?
B2 Na2 K1 54.33(18) 1_556 1_556 ?
B2 Na2 Na1 126.2(2) 1_556 1_455 ?
B2 Na2 Na1 126.2(2) 1_556 . ?
La1 O1 La1 94.1(4) 6_564 . ?
La1 O1 K1 111.3(3) . . ?
La1 O1 K1 103.9(2) 6_564 1_455 ?
La1 O1 K1 111.3(3) . 1_455 ?
La1 O1 K1 103.9(2) 6_564 . ?
La1 O1 Na2 83.4(3) 6_564 1_554 ?
La1 O1 Na2 177.5(4) . 1_554 ?
K1 O1 K1 126.4(4) 1_455 . ?
Na2 O1 K1 69.4(3) 1_554 1_455 ?
Na2 O1 K1 69.4(3) 1_554 . ?
B2 O1 La1 176.3(13) . 6_564 ?
B2 O1 La1 89.6(11) . . ?
B2 O1 K1 74.6(5) . 1_455 ?
B2 O1 K1 74.6(5) . . ?
B2 O1 Na2 92.9(11) . 1_554 ?
La1 O2 La1 92.8(3) 2_665 5_644 ?
La1 O2 K1 160.4(3) 5_644 5_545 ?
La1 O2 K1 95.6(2) 2_665 5_545 ?
La1 O2 Na1 172.9(4) 2_665 5_544 ?
Na1 O2 La1 88.6(3) 5_544 5_644 ?
Na1 O2 K1 81.0(3) 5_544 5_545 ?
Na2 O2 La1 90.7(3) 5_644 2_665 ?
Na2 O2 La1 92.8(3) 5_644 5_644 ?
Na2 O2 K1 69.5(3) 5_644 5_545 ?
Na2 O2 Na1 82.3(3) 5_644 5_544 ?
B1 O2 La1 94.4(7) . 2_665 ?
B1 O2 La1 119.0(8) . 5_644 ?
B1 O2 K1 78.0(7) . 5_545 ?
B1 O2 Na1 91.0(7) . 5_544 ?
B1 O2 Na2 147.4(8) . 5_644 ?
La1 O3 La1 148.8(6) 2_665 2_565 ?
La1 O3 K1 105.2(3) 2_565 . ?
La1 O3 K1 105.2(3) 2_665 . ?
Na1 O3 La1 89.4(3) . 2_565 ?
Na1 O3 La1 89.4(3) . 2_665 ?
Na1 O3 K1 79.0(4) . . ?
B1 O3 La1 89.4(4) . 2_665 ?
B1 O3 La1 89.4(4) . 2_565 ?
B1 O3 K1 105.3(9) . . ?
B1 O3 Na1 175.7(11) . . ?
La1 O4 La1 168.3(7) . 2_565 ?
La1 O4 Na1 88.02(15) 2_565 1_455 ?
La1 O4 Na1 88.02(15) . 1_455 ?
La1 O4 Na1 88.02(15) 2_565 . ?
La1 O4 Na1 88.02(15) . . ?
La1 O4 Na2 84.1(3) 2_565 . ?
La1 O4 Na2 84.1(3) . . ?
Na1 O4 Na1 140.4(7) . 1_455 ?
Na1 O4 Na2 70.2(3) . . ?
Na1 O4 Na2 70.2(3) 1_455 . ?
B2 O4 La1 95.9(3) . . ?
B2 O4 La1 95.9(3) . 2_565 ?
B2 O4 Na1 109.8(3) . 1_455 ?
B2 O4 Na1 109.8(3) . . ?
B2 O4 Na2 180.0 . . ?
La1 B1 La1 119.0(6) 2_665 2_565 ?
La1 B1 K1 86.7(4) 2_565 5_545 ?
La1 B1 K1 86.7(4) 2_665 5_545 ?
Na1 B1 La1 118.3(3) 5_544 2_665 ?
Na1 B1 La1 118.3(3) 5_544 2_565 ?
Na1 B1 K1 75.3(4) 5_544 5_545 ?
O2 B1 La1 162.8(10) 4_655 2_665 ?
O2 B1 La1 162.8(10) . 2_565 ?
O2 B1 La1 57.8(5) . 2_665 ?
O2 B1 La1 57.8(5) 4_655 2_565 ?
O2 B1 K1 76.4(7) 4_655 5_545 ?
O2 B1 K1 76.4(7) . 5_545 ?
O2 B1 Na1 60.6(7) . 5_544 ?
O2 B1 Na1 60.6(7) 4_655 5_544 ?
O2 B1 O2 119.5(13) . 4_655 ?
O3 B1 La1 63.4(4) . 2_665 ?
O3 B1 La1 63.4(4) . 2_565 ?
O3 B1 K1 111.8(11) . 5_545 ?
O3 B1 Na1 172.9(12) . 5_544 ?
O3 B1 O2 120.1(7) . . ?
O3 B1 O2 120.1(7) . 4_655 ?
La1 B2 La1 112.3(8) . 2_565 ?
La1 B2 Na2 123.8(4) 2_565 1_554 ?
La1 B2 Na2 123.8(4) . 1_554 ?
K1 B2 La1 103.66(11) . 2_565 ?
K1 B2 La1 103.66(11) . . ?
K1 B2 La1 103.66(11) 1_455 2_565 ?
K1 B2 La1 103.66(11) 1_455 . ?
K1 B2 K1 129.8(9) 1_455 . ?
K1 B2 Na2 64.9(5) 1_455 1_554 ?
K1 B2 Na2 64.9(5) . 1_554 ?
O1 B2 La1 175.2(15) . 2_565 ?
O1 B2 La1 62.9(8) . . ?
O1 B2 La1 175.2(15) 2_565 . ?
O1 B2 La1 62.9(8) 2_565 2_565 ?
O1 B2 K1 78.1(6) 2_565 . ?
O1 B2 K1 78.1(6) 2_565 1_455 ?
O1 B2 K1 78.1(6) . . ?
O1 B2 K1 78.1(6) . 1_455 ?
O1 B2 Na2 60.9(11) 2_565 1_554 ?
O1 B2 Na2 60.9(11) . 1_554 ?
O1 B2 O1 122(2) . 2_565 ?
O1 B2 O4 119.1(11) 2_565 . ?
O1 B2 O4 119.1(11) . . ?
O4 B2 La1 56.2(4) . . ?
O4 B2 La1 56.2(4) . 2_565 ?
O4 B2 K1 115.1(5) . . ?
O4 B2 K1 115.1(5) . 1_455 ?
O4 B2 Na2 180.0 . 1_554 ?

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
La1 O1 B2 K1 112.2(3) . . . 1_455 ?
La1 O1 B2 K1 -112.2(3) . . . . ?
La1 O1 B2 Na2 180.000(3) . . . 1_554 ?
La1 O1 B2 O1 180.000(4) . . . 2_565 ?
La1 O1 B2 O4 0.000(4) . . . . ?
La1 O2 B1 La1 -84(3) 2_665 . . 2_565 ?
La1 O2 B1 La1 -95.6(6) 5_644 . . 2_665 ?
La1 O2 B1 La1 -180(3) 5_644 . . 2_565 ?
La1 O2 B1 K1 -94.8(3) 2_665 . . 5_545 ?
La1 O2 B1 K1 169.6(5) 5_644 . . 5_545 ?
La1 O2 B1 Na1 -175.4(4) 2_665 . . 5_544 ?
La1 O2 B1 Na1 89.0(5) 5_644 . . 5_544 ?
La1 O2 B1 O2 104.1(13) 5_644 . . 4_655 ?
La1 O2 B1 O2 -160.2(12) 2_665 . . 4_655 ?
La1 O2 B1 O3 12.8(14) 2_665 . . . ?
La1 O2 B1 O3 -82.8(15) 5_644 . . . ?
La1 O3 B1 La1 -148.8(6) 2_565 . . 2_665 ?
La1 O3 B1 La1 148.8(6) 2_665 . . 2_565 ?
La1 O3 B1 K1 -74.4(3) 2_565 . . 5_545 ?
La1 O3 B1 K1 74.4(3) 2_665 . . 5_545 ?
La1 O3 B1 O2 160.9(12) 2_665 . . 4_655 ?
La1 O3 B1 O2 -12.1(14) 2_665 . . . ?
La1 O3 B1 O2 -160.9(12) 2_565 . . . ?
La1 O3 B1 O2 12.1(14) 2_565 . . 4_655 ?
La1 O4 B2 La1 180.000(4) . . . 2_565 ?
La1 O4 B2 La1 180.000(4) 2_565 . . . ?
La1 O4 B2 K1 -90.000(2) . . . 1_455 ?
La1 O4 B2 K1 -90.000(2) 2_565 . . . ?
La1 O4 B2 K1 90.000(2) 2_565 . . 1_455 ?
La1 O4 B2 K1 90.000(2) . . . . ?
La1 O4 B2 O1 0.000(5) 2_565 . . 2_565 ?
La1 O4 B2 O1 180.000(4) 2_565 . . . ?
La1 O4 B2 O1 180.000(4) . . . 2_565 ?
La1 O4 B2 O1 0.000(4) . . . . ?
K1 O1 B2 La1 112.2(3) . . . . ?
K1 O1 B2 La1 -112.2(3) 1_455 . . . ?
K1 O1 B2 K1 -135.5(5) . . . 1_455 ?
K1 O1 B2 K1 135.5(5) 1_455 . . . ?
K1 O1 B2 Na2 -67.8(3) . . . 1_554 ?
K1 O1 B2 Na2 67.8(3) 1_455 . . 1_554 ?
K1 O1 B2 O1 67.8(3) 1_455 . . 2_565 ?
K1 O1 B2 O1 -67.8(3) . . . 2_565 ?
K1 O1 B2 O4 112.2(3) . . . . ?
K1 O1 B2 O4 -112.2(3) 1_455 . . . ?
K1 O2 B1 La1 10(3) 5_545 . . 2_565 ?
K1 O2 B1 La1 94.8(3) 5_545 . . 2_665 ?
K1 O2 B1 Na1 -80.6(3) 5_545 . . 5_544 ?
K1 O2 B1 O2 -65.5(12) 5_545 . . 4_655 ?
K1 O2 B1 O3 107.6(14) 5_545 . . . ?
K1 O3 B1 La1 -105.6(3) . . . 2_565 ?
K1 O3 B1 La1 105.6(3) . . . 2_665 ?
K1 O3 B1 K1 180.000(1) . . . 5_545 ?
K1 O3 B1 O2 -93.5(13) . . . 4_655 ?
K1 O3 B1 O2 93.5(13) . . . . ?
Na1 O2 B1 La1 175.4(4) 5_544 . . 2_665 ?
Na1 O2 B1 La1 91(3) 5_544 . . 2_565 ?
Na1 O2 B1 K1 80.6(3) 5_544 . . 5_545 ?
Na1 O2 B1 O2 15.1(14) 5_544 . . 4_655 ?
Na1 O2 B1 O3 -171.8(14) 5_544 . . . ?
Na1 O4 B2 La1 90.000(3) . . . 2_565 ?
Na1 O4 B2 La1 -90.000(4) 1_455 . . 2_565 ?
Na1 O4 B2 La1 90.000(3) 1_455 . . . ?
Na1 O4 B2 La1 -90.000(4) . . . . ?
Na1 O4 B2 K1 180.000(1) . . . 1_455 ?
Na1 O4 B2 K1 180.000(1) 1_455 . . . ?
Na1 O4 B2 K1 0.000(2) . . . . ?
Na1 O4 B2 K1 0.000(2) 1_455 . . 1_455 ?
Na1 O4 B2 O1 -90.000(4) . . . . ?
Na1 O4 B2 O1 90.000(4) . . . 2_565 ?
Na1 O4 B2 O1 -90.000(4) 1_455 . . 2_565 ?
Na1 O4 B2 O1 90.000(5) 1_455 . . . ?
Na2 O1 B2 La1 180.000(4) 1_554 . . . ?
Na2 O1 B2 K1 -67.8(3) 1_554 . . 1_455 ?
Na2 O1 B2 K1 67.8(3) 1_554 . . . ?
Na2 O1 B2 O1 0.000(5) 1_554 . . 2_565 ?
Na2 O1 B2 O4 180.000(4) 1_554 . . . ?
Na2 O2 B1 La1 98.1(14) 5_644 . . 2_665 ?
Na2 O2 B1 La1 14(4) 5_644 . . 2_565 ?
Na2 O2 B1 K1 3.4(14) 5_644 . . 5_545 ?
Na2 O2 B1 Na1 -77.2(13) 5_644 . . 5_544 ?
Na2 O2 B1 O2 -62(2) 5_644 . . 4_655 ?
Na2 O2 B1 O3 111.0(15) 5_644 . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.159
_oxdiff_exptl_absorpt_empirical_full_min 0.636
