# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2409211'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B Gd O5 Te'
_chemical_formula_sum            'B Gd O5 Te'
_chemical_formula_weight         375.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B Te O Gd'
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'
Gd Gd -0.1653 3.9035 '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'
Te Te -0.5308 1.6751 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.5878(5)
_cell_length_b                   6.6574(3)
_cell_length_c                   11.2141(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     790.45(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.7070
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.634
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  90.00   1.00    1.00    --   11.51  38.00   0.00  105
  2  ω    -46.00  40.00   1.00    1.00    --   11.51 -38.00-180.00   86
  3  ω     44.00 100.00   1.00    1.00    --   11.51 178.00-150.00   56
  4  ω    -17.00  31.00   1.00    1.00    --  -12.45 -99.00   0.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0500964000
_diffrn_orient_matrix_UB_12      0.0437283000
_diffrn_orient_matrix_UB_13      -0.0329439000
_diffrn_orient_matrix_UB_21      -0.0441666000
_diffrn_orient_matrix_UB_22      -0.0580602000
_diffrn_orient_matrix_UB_23      0.0328208000
_diffrn_orient_matrix_UB_31      -0.0047251000
_diffrn_orient_matrix_UB_32      0.0780050000
_diffrn_orient_matrix_UB_33      0.0428614000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                742
_reflns_number_total             804
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.198
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       0.00555(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         804
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.062
_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)+(0.0148P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.003 and sigma
for terminal atoms of 0.006
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_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
Gd1 Gd 0.51192(3) -0.03416(5) 0.67646(3) 0.00096(15) Uani 1 1 d . . . . .
Te1 Te 0.64269(4) 0.41677(7) 0.49239(3) 0.00098(16) Uani 1 1 d . . . . .
B1 B 0.7564(7) 0.2581(12) 0.7348(6) 0.0030(16) Uani 1 1 d . U . . .
O1 O 0.8624(4) 0.2251(7) 0.7998(4) 0.0024(10) Uani 1 1 d . U . . .
O2 O 0.7750(4) 0.3573(7) 0.6242(3) 0.0046(10) Uani 1 1 d . U . . .
O3 O 0.6366(4) 0.2149(7) 0.7701(4) 0.0025(10) Uani 1 1 d . U . . .
O4 O 0.5825(4) 0.1527(7) 0.5036(3) 0.0029(10) Uani 1 1 d . U . . .
O5 O 0.5304(4) 0.5275(7) 0.6078(4) 0.0037(10) 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
Gd1 Gd1 3.7235(3) 3_656 ?
Gd1 Gd1 3.7235(3) 3_646 ?
Gd1 Te1 3.5712(6) 5_656 ?
Gd1 B1 2.891(8) 8_755 ?
Gd1 O1 2.501(4) 8_755 ?
Gd1 O1 2.357(4) 6_557 ?
Gd1 O2 2.441(4) 8_755 ?
Gd1 O3 2.371(4) 3_646 ?
Gd1 O3 2.365(4) . ?
Gd1 O4 2.387(4) 5_656 ?
Gd1 O4 2.422(4) . ?
Gd1 O5 2.495(4) 3_646 ?
Te1 Te1 3.2229(9) 5_666 ?
Te1 O2 2.074(4) . ?
Te1 O4 1.874(5) . ?
Te1 O5 1.906(4) . ?
Te1 O5 2.181(5) 5_666 ?
B1 O1 1.356(8) . ?
B1 O2 1.419(8) . ?
B1 O3 1.360(8) . ?

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
Gd1 Gd1 Gd1 126.753(18) 3_646 3_656 ?
Te1 Gd1 Gd1 147.294(16) 5_656 3_656 ?
Te1 Gd1 Gd1 64.290(10) 5_656 3_646 ?
B1 Gd1 Gd1 112.64(15) 8_755 3_656 ?
B1 Gd1 Gd1 61.94(15) 8_755 3_646 ?
B1 Gd1 Te1 99.65(16) 8_755 5_656 ?
O1 Gd1 Gd1 38.56(10) 8_755 3_646 ?
O1 Gd1 Gd1 41.40(11) 6_557 3_656 ?
O1 Gd1 Gd1 123.98(11) 6_557 3_646 ?
O1 Gd1 Gd1 111.35(10) 8_755 3_656 ?
O1 Gd1 Te1 105.92(11) 6_557 5_656 ?
O1 Gd1 Te1 94.59(10) 8_755 5_656 ?
O1 Gd1 B1 153.46(18) 6_557 8_755 ?
O1 Gd1 B1 27.95(17) 8_755 8_755 ?
O1 Gd1 O1 139.84(6) 6_557 8_755 ?
O1 Gd1 O2 149.87(16) 6_557 8_755 ?
O1 Gd1 O3 92.40(15) 6_557 3_646 ?
O1 Gd1 O3 79.13(16) 6_557 . ?
O1 Gd1 O4 93.23(15) 6_557 5_656 ?
O1 Gd1 O4 85.50(16) 6_557 . ?
O1 Gd1 O5 69.47(15) 6_557 3_646 ?
O2 Gd1 Gd1 84.52(11) 8_755 3_646 ?
O2 Gd1 Gd1 115.71(11) 8_755 3_656 ?
O2 Gd1 Te1 94.89(11) 8_755 5_656 ?
O2 Gd1 B1 29.34(17) 8_755 8_755 ?
O2 Gd1 O1 56.71(14) 8_755 8_755 ?
O2 Gd1 O5 116.60(14) 8_755 3_646 ?
O3 Gd1 Gd1 38.22(10) . 3_656 ?
O3 Gd1 Gd1 38.12(10) 3_646 3_646 ?
O3 Gd1 Gd1 117.89(11) . 3_646 ?
O3 Gd1 Gd1 118.23(10) 3_646 3_656 ?
O3 Gd1 Te1 47.74(10) 3_646 5_656 ?
O3 Gd1 Te1 172.41(10) . 5_656 ?
O3 Gd1 B1 99.70(18) 3_646 8_755 ?
O3 Gd1 B1 76.20(19) . 8_755 ?
O3 Gd1 O1 84.65(14) . 8_755 ?
O3 Gd1 O1 76.20(15) 3_646 8_755 ?
O3 Gd1 O2 78.37(15) . 8_755 ?
O3 Gd1 O2 117.72(16) 3_646 8_755 ?
O3 Gd1 O3 138.74(5) . 3_646 ?
O3 Gd1 O4 147.25(15) . 5_656 ?
O3 Gd1 O4 72.73(15) 3_646 5_656 ?
O3 Gd1 O4 79.82(15) . . ?
O3 Gd1 O4 140.25(15) 3_646 . ?
O3 Gd1 O5 75.62(15) 3_646 3_646 ?
O3 Gd1 O5 63.53(14) . 3_646 ?
O4 Gd1 Gd1 85.20(11) . 3_656 ?
O4 Gd1 Gd1 146.59(11) . 3_646 ?
O4 Gd1 Gd1 92.90(12) 5_656 3_646 ?
O4 Gd1 Gd1 129.93(12) 5_656 3_656 ?
O4 Gd1 Te1 28.81(11) 5_656 5_656 ?
O4 Gd1 Te1 94.78(11) . 5_656 ?
O4 Gd1 B1 112.86(18) 5_656 8_755 ?
O4 Gd1 B1 99.50(18) . 8_755 ?
O4 Gd1 O1 118.60(15) 5_656 8_755 ?
O4 Gd1 O1 127.44(15) . 8_755 ?
O4 Gd1 O2 71.00(15) . 8_755 ?
O4 Gd1 O2 94.93(14) 5_656 8_755 ?
O4 Gd1 O4 67.79(19) 5_656 . ?
O4 Gd1 O5 138.37(15) . 3_646 ?
O4 Gd1 O5 143.08(15) 5_656 3_646 ?
O5 Gd1 Gd1 53.93(11) 3_646 3_656 ?
O5 Gd1 Gd1 72.86(11) 3_646 3_646 ?
O5 Gd1 Te1 123.32(11) 3_646 5_656 ?
O5 Gd1 B1 90.67(18) 3_646 8_755 ?
O5 Gd1 O1 70.40(15) 3_646 8_755 ?
Te1 Te1 Gd1 81.001(17) 5_666 5_656 ?
O2 Te1 Gd1 123.45(14) . 5_656 ?
O2 Te1 Te1 131.38(12) . 5_666 ?
O2 Te1 O5 165.17(17) . 5_666 ?
O4 Te1 Gd1 37.86(11) . 5_656 ?
O4 Te1 Te1 90.01(14) . 5_666 ?
O4 Te1 O2 90.18(19) . . ?
O4 Te1 O5 84.73(19) . 5_666 ?
O4 Te1 O5 96.04(19) . . ?
O5 Te1 Gd1 110.48(14) . 5_656 ?
O5 Te1 Gd1 57.54(12) 5_666 5_656 ?
O5 Te1 Te1 41.07(14) . 5_666 ?
O5 Te1 Te1 35.02(12) 5_666 5_666 ?
O5 Te1 O2 90.66(18) . . ?
O5 Te1 O5 76.1(2) . 5_666 ?
O1 B1 Gd1 59.8(3) . 8_765 ?
O1 B1 O2 115.5(6) . . ?
O1 B1 O3 125.5(6) . . ?
O2 B1 Gd1 57.5(3) . 8_765 ?
O3 B1 Gd1 163.5(5) . 8_765 ?
O3 B1 O2 118.8(6) . . ?
Gd1 O1 Gd1 100.04(15) 6_657 8_765 ?
B1 O1 Gd1 137.3(4) . 6_657 ?
B1 O1 Gd1 92.2(4) . 8_765 ?
Te1 O2 Gd1 137.6(2) . 8_765 ?
B1 O2 Gd1 93.2(4) . 8_765 ?
B1 O2 Te1 128.2(4) . . ?
Gd1 O3 Gd1 103.66(16) . 3_656 ?
B1 O3 Gd1 122.9(4) . 3_656 ?
B1 O3 Gd1 122.6(4) . . ?
Gd1 O4 Gd1 112.21(19) 5_656 . ?
Te1 O4 Gd1 113.34(18) . 5_656 ?
Te1 O4 Gd1 129.81(19) . . ?
Te1 O5 Gd1 112.12(19) 5_666 3_656 ?
Te1 O5 Gd1 135.0(2) . 3_656 ?
Te1 O5 Te1 103.9(2) . 5_666 ?

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
Gd1 Te1 O4 Gd1 -153.6(4) 5_656 . . . ?
Gd1 B1 O1 Gd1 -107.4(5) 8_765 . . 6_657 ?
Gd1 B1 O2 Te1 -170.2(5) 8_765 . . . ?
Gd1 B1 O3 Gd1 4.5(19) 8_765 . . 3_656 ?
Gd1 B1 O3 Gd1 143.0(14) 8_765 . . . ?
Te1 Te1 O4 Gd1 -78.4(3) 5_666 . . . ?
Te1 Te1 O4 Gd1 75.23(18) 5_666 . . 5_656 ?
O1 B1 O2 Gd1 -15.1(6) . . . 8_765 ?
O1 B1 O2 Te1 174.7(4) . . . . ?
O1 B1 O3 Gd1 108.0(7) . . . 3_656 ?
O1 B1 O3 Gd1 -113.5(7) . . . . ?
O2 Te1 O4 Gd1 -153.4(2) . . . 5_656 ?
O2 Te1 O4 Gd1 53.0(3) . . . . ?
O2 B1 O1 Gd1 -92.8(8) . . . 6_657 ?
O2 B1 O1 Gd1 14.7(6) . . . 8_765 ?
O2 B1 O3 Gd1 70.6(8) . . . . ?
O2 B1 O3 Gd1 -67.9(8) . . . 3_656 ?
O3 B1 O1 Gd1 91.2(8) . . . 6_657 ?
O3 B1 O1 Gd1 -161.4(7) . . . 8_765 ?
O3 B1 O2 Gd1 161.3(6) . . . 8_765 ?
O3 B1 O2 Te1 -8.9(10) . . . . ?
O5 Te1 O4 Gd1 115.9(2) . . . 5_656 ?
O5 Te1 O4 Gd1 -37.7(3) . . . . ?
O5 Te1 O4 Gd1 40.6(2) 5_666 . . 5_656 ?
O5 Te1 O4 Gd1 -113.0(3) 5_666 . . . ?

_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 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2409212'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B O5 Tb Te'
_chemical_formula_sum            'B O5 Tb Te'
_chemical_formula_weight         377.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Tb Te B O'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.5343(9)
_cell_length_b                   6.6235(6)
_cell_length_c                   11.1528(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     778.17(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    295.67(10)
_cell_measurement_theta_max      30.1840
_cell_measurement_theta_min      4.9040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         3.654
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.67(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  82.00   1.00    2.84    --   10.40  77.00-180.00  102
  2  ω    -36.00  58.00   1.00    2.84    --  -10.79  57.00  60.00   94
  3  ω    -79.00  14.00   1.00    2.84    --  -10.79 -57.00 -90.00   93
  4  ω    -44.00 -19.00   1.00    2.84    --  -10.79  19.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0363316000
_diffrn_orient_matrix_UB_12      -0.0635931000
_diffrn_orient_matrix_UB_13      0.0379596000
_diffrn_orient_matrix_UB_21      0.0156440000
_diffrn_orient_matrix_UB_22      0.0842396000
_diffrn_orient_matrix_UB_23      0.0364385000
_diffrn_orient_matrix_UB_31      -0.0544356000
_diffrn_orient_matrix_UB_32      -0.0182260000
_diffrn_orient_matrix_UB_33      0.0357673000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                752
_reflns_number_total             793
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.646
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.0084(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         793
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.107
_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)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Te1) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(B1) \\sim Ueq, Uanis(Te1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Te1) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Te1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
;
_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
Tb1 Tb 0.51176(3) -0.03366(5) 0.67646(3) 0.00206(16) Uani 1 1 d . . . . .
Te1 Te 0.64287(3) 0.41647(6) 0.49192(4) 0.00186(16) Uani 1 1 d . U . . .
B1 B 0.7577(6) 0.2575(11) 0.7343(6) 0.0021(13) Uani 1 1 d . U . . .
O1 O 0.8627(4) 0.2240(7) 0.7998(4) 0.0041(9) Uani 1 1 d . U . . .
O2 O 0.7755(4) 0.3565(7) 0.6241(4) 0.0059(9) Uani 1 1 d . . . . .
O3 O 0.6362(3) 0.2159(6) 0.7693(4) 0.0027(9) Uani 1 1 d . U . . .
O4 O 0.5829(4) 0.1509(6) 0.5028(3) 0.0050(9) Uani 1 1 d . U . . .
O5 O 0.5305(4) 0.5262(7) 0.6083(4) 0.0055(9) 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
Tb1 Tb1 3.7041(4) 3_646 ?
Tb1 Tb1 3.7040(4) 3_656 ?
Tb1 Te1 3.5510(5) 5_656 ?
Tb1 B1 2.868(7) 8_755 ?
Tb1 O1 2.493(4) 8_755 ?
Tb1 O1 2.335(4) 6_557 ?
Tb1 O2 2.427(4) 8_755 ?
Tb1 O3 2.356(4) 3_646 ?
Tb1 O3 2.350(4) . ?
Tb1 O4 2.365(4) 5_656 ?
Tb1 O4 2.410(4) . ?
Tb1 O5 2.473(5) 3_646 ?
Te1 Te1 3.2122(8) 5_666 ?
Te1 O2 2.070(4) . ?
Te1 O4 1.873(4) . ?
Te1 O5 1.901(5) . ?
Te1 O5 2.174(4) 5_666 ?
B1 O1 1.343(7) . ?
B1 O2 1.406(8) . ?
B1 O3 1.366(7) . ?

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
Tb1 Tb1 Tb1 126.782(18) 3_656 3_646 ?
Te1 Tb1 Tb1 64.220(11) 5_656 3_646 ?
Te1 Tb1 Tb1 147.344(15) 5_656 3_656 ?
B1 Tb1 Tb1 61.69(14) 8_755 3_646 ?
B1 Tb1 Tb1 112.85(14) 8_755 3_656 ?
B1 Tb1 Te1 99.38(14) 8_755 5_656 ?
O1 Tb1 Tb1 111.52(10) 8_755 3_656 ?
O1 Tb1 Tb1 123.94(11) 6_557 3_646 ?
O1 Tb1 Tb1 41.50(10) 6_557 3_656 ?
O1 Tb1 Tb1 38.35(9) 8_755 3_646 ?
O1 Tb1 Te1 105.87(10) 6_557 5_656 ?
O1 Tb1 Te1 94.33(10) 8_755 5_656 ?
O1 Tb1 B1 153.72(18) 6_557 8_755 ?
O1 Tb1 B1 27.91(16) 8_755 8_755 ?
O1 Tb1 O1 139.89(5) 6_557 8_755 ?
O1 Tb1 O2 150.18(15) 6_557 8_755 ?
O1 Tb1 O3 92.31(14) 6_557 3_646 ?
O1 Tb1 O3 79.12(14) 6_557 . ?
O1 Tb1 O4 93.00(15) 6_557 5_656 ?
O1 Tb1 O4 85.97(15) 6_557 . ?
O1 Tb1 O5 69.61(15) 6_557 3_646 ?
O2 Tb1 Tb1 115.88(10) 8_755 3_656 ?
O2 Tb1 Tb1 84.28(10) 8_755 3_646 ?
O2 Tb1 Te1 94.71(10) 8_755 5_656 ?
O2 Tb1 B1 29.31(16) 8_755 8_755 ?
O2 Tb1 O1 56.63(13) 8_755 8_755 ?
O2 Tb1 O5 116.60(14) 8_755 3_646 ?
O3 Tb1 Tb1 118.11(11) . 3_646 ?
O3 Tb1 Tb1 118.14(10) 3_646 3_656 ?
O3 Tb1 Tb1 38.14(9) . 3_656 ?
O3 Tb1 Tb1 38.02(9) 3_646 3_646 ?
O3 Tb1 Te1 47.89(11) 3_646 5_656 ?
O3 Tb1 Te1 172.36(10) . 5_656 ?
O3 Tb1 B1 99.37(16) 3_646 8_755 ?
O3 Tb1 B1 76.57(17) . 8_755 ?
O3 Tb1 O1 85.05(14) . 8_755 ?
O3 Tb1 O1 75.88(13) 3_646 8_755 ?
O3 Tb1 O2 78.57(14) . 8_755 ?
O3 Tb1 O2 117.50(14) 3_646 8_755 ?
O3 Tb1 O3 138.71(4) . 3_646 ?
O3 Tb1 O4 146.99(15) . 5_656 ?
O3 Tb1 O4 72.95(15) 3_646 5_656 ?
O3 Tb1 O4 79.84(15) . . ?
O3 Tb1 O4 140.32(14) 3_646 . ?
O3 Tb1 O5 75.20(15) 3_646 3_646 ?
O3 Tb1 O5 63.90(14) . 3_646 ?
O4 Tb1 Tb1 146.13(10) . 3_646 ?
O4 Tb1 Tb1 85.60(10) . 3_656 ?
O4 Tb1 Tb1 129.76(10) 5_656 3_656 ?
O4 Tb1 Tb1 93.01(10) 5_656 3_646 ?
O4 Tb1 Te1 28.97(10) 5_656 5_656 ?
O4 Tb1 Te1 94.58(10) . 5_656 ?
O4 Tb1 B1 112.88(17) 5_656 8_755 ?
O4 Tb1 B1 99.32(17) . 8_755 ?
O4 Tb1 O1 118.59(15) 5_656 8_755 ?
O4 Tb1 O1 127.21(14) . 8_755 ?
O4 Tb1 O2 70.82(14) . 8_755 ?
O4 Tb1 O2 95.02(14) 5_656 8_755 ?
O4 Tb1 O4 67.58(17) 5_656 . ?
O4 Tb1 O5 138.99(14) . 3_646 ?
O4 Tb1 O5 142.85(14) 5_656 3_646 ?
O5 Tb1 Tb1 72.63(10) 3_646 3_646 ?
O5 Tb1 Tb1 54.18(10) 3_646 3_656 ?
O5 Tb1 Te1 123.04(10) 3_646 5_656 ?
O5 Tb1 B1 90.65(17) 3_646 8_755 ?
O5 Tb1 O1 70.33(14) 3_646 8_755 ?
Te1 Te1 Tb1 81.124(15) 5_666 5_656 ?
O2 Te1 Tb1 123.32(12) . 5_656 ?
O2 Te1 Te1 131.23(12) . 5_666 ?
O2 Te1 O5 165.18(17) . 5_666 ?
O4 Te1 Tb1 37.71(12) . 5_656 ?
O4 Te1 Te1 90.23(13) . 5_666 ?
O4 Te1 O2 90.07(17) . . ?
O4 Te1 O5 85.08(18) . 5_666 ?
O4 Te1 O5 96.02(18) . . ?
O5 Te1 Tb1 110.38(13) . 5_656 ?
O5 Te1 Tb1 57.83(12) 5_666 5_656 ?
O5 Te1 Te1 41.10(14) . 5_666 ?
O5 Te1 Te1 35.09(12) 5_666 5_666 ?
O5 Te1 O2 90.45(18) . . ?
O5 Te1 O5 76.2(2) . 5_666 ?
O1 B1 Tb1 60.3(3) . 8_765 ?
O1 B1 O2 116.2(5) . . ?
O1 B1 O3 125.6(6) . . ?
O2 B1 Tb1 57.7(3) . 8_765 ?
O3 B1 Tb1 162.7(5) . 8_765 ?
O3 B1 O2 118.0(5) . . ?
Tb1 O1 Tb1 100.15(14) 6_657 8_765 ?
B1 O1 Tb1 137.4(4) . 6_657 ?
B1 O1 Tb1 91.8(4) . 8_765 ?
Te1 O2 Tb1 137.5(2) . 8_765 ?
B1 O2 Tb1 93.0(3) . 8_765 ?
B1 O2 Te1 128.5(4) . . ?
Tb1 O3 Tb1 103.84(14) . 3_656 ?
B1 O3 Tb1 123.5(4) . 3_656 ?
B1 O3 Tb1 122.6(4) . . ?
Tb1 O4 Tb1 112.42(17) 5_656 . ?
Te1 O4 Tb1 113.32(18) . 5_656 ?
Te1 O4 Tb1 129.30(19) . . ?
Te1 O5 Tb1 112.08(18) 5_666 3_656 ?
Te1 O5 Tb1 135.5(2) . 3_656 ?
Te1 O5 Te1 103.8(2) . 5_666 ?

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
Tb1 Te1 O4 Tb1 -152.8(4) 5_656 . . . ?
Tb1 B1 O1 Tb1 -107.1(5) 8_765 . . 6_657 ?
Tb1 B1 O2 Te1 -170.0(5) 8_765 . . . ?
Tb1 B1 O3 Tb1 2.5(17) 8_765 . . 3_656 ?
Tb1 B1 O3 Tb1 142.2(12) 8_765 . . . ?
Te1 Te1 O4 Tb1 -77.7(2) 5_666 . . . ?
Te1 Te1 O4 Tb1 75.09(17) 5_666 . . 5_656 ?
O1 B1 O2 Tb1 -15.2(6) . . . 8_765 ?
O1 B1 O2 Te1 174.8(4) . . . . ?
O1 B1 O3 Tb1 107.2(7) . . . 3_656 ?
O1 B1 O3 Tb1 -113.1(6) . . . . ?
O2 Te1 O4 Tb1 -153.7(2) . . . 5_656 ?
O2 Te1 O4 Tb1 53.5(3) . . . . ?
O2 B1 O1 Tb1 -92.4(7) . . . 6_657 ?
O2 B1 O1 Tb1 14.7(6) . . . 8_765 ?
O2 B1 O3 Tb1 71.6(7) . . . . ?
O2 B1 O3 Tb1 -68.2(7) . . . 3_656 ?
O3 B1 O1 Tb1 92.2(8) . . . 6_657 ?
O3 B1 O1 Tb1 -160.7(6) . . . 8_765 ?
O3 B1 O2 Tb1 160.6(5) . . . 8_765 ?
O3 B1 O2 Te1 -9.4(9) . . . . ?
O5 Te1 O4 Tb1 115.9(2) . . . 5_656 ?
O5 Te1 O4 Tb1 -37.0(3) . . . . ?
O5 Te1 O4 Tb1 40.3(2) 5_666 . . 5_656 ?
O5 Te1 O4 Tb1 -112.5(3) 5_666 . . . ?

_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 40.763
_oxdiff_exptl_absorpt_empirical_full_min 0.518
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2409214'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 La2 O10 Te2'
_chemical_formula_sum            'B2 La2 O10 Te2'
_chemical_formula_weight         714.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La B Te O'
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'
La La -0.2871 2.4523 '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'
Te Te -0.5308 1.6751 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7501(6)
_cell_length_b                   7.1820(2)
_cell_length_c                   8.3492(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.124(3)
_cell_angle_gamma                90
_cell_volume                     974.04(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0190
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.561
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  64.00   1.00    4.64    --   11.51-114.00 -40.00   70
  2  ω     -7.00  31.00   1.00    4.64    --  -12.45-114.00 -40.00   38
  3  ω    -65.00 -40.00   1.00    4.64    --  -12.45 114.00  50.00   25
  4  ω    -19.00  89.00   1.00    4.64    --   11.51  57.00 120.00  108
  5  ω    -19.00  91.00   1.00    4.64    --   11.51  38.00 -90.00  110
  6  ω    -72.00  48.00   1.00    4.64    --   11.51 -77.00 150.00  120
  7  ω    -68.00 -41.00   1.00    4.64    --   11.51 -38.00 -90.00   27
  8  ω     -7.00  43.00   1.00    4.64    --   11.51 -38.00 -90.00   50
  9  ω    -16.00  56.00   1.00    4.64    --   11.51 -99.00  60.00   72
 10  ω    -91.00  19.00   1.00    4.64    --  -12.45 -38.00 -60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0427995000
_diffrn_orient_matrix_UB_12      0.0047972000
_diffrn_orient_matrix_UB_13      0.0046118000
_diffrn_orient_matrix_UB_21      0.0037518000
_diffrn_orient_matrix_UB_22      -0.0965133000
_diffrn_orient_matrix_UB_23      0.0182821000
_diffrn_orient_matrix_UB_31      -0.0078326000
_diffrn_orient_matrix_UB_32      -0.0203760000
_diffrn_orient_matrix_UB_33      -0.0855546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1802
_reflns_number_total             1968
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.145
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.066
_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)+(0.0136P)²+2.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0391
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
La1 La 0.05620(2) 0.33292(3) 0.32954(3) 0.00566(8) Uani 1 1 d . . . . .
La2 La 0.44583(2) 0.16983(3) 0.27490(3) 0.00536(7) Uani 1 1 d . . . . .
Te1 Te 0.12653(2) -0.17707(4) 0.50660(3) 0.00625(8) Uani 1 1 d . . . . .
Te2 Te 0.37389(2) 0.68500(4) 0.38288(3) 0.00592(8) Uani 1 1 d . . . . .
B1 B 0.2084(3) 0.2874(7) 0.7053(6) 0.0086(11) Uani 1 1 d . . . . .
B2 B 0.2914(3) 0.2434(8) 0.4977(6) 0.0098(11) Uani 1 1 d . . . . .
O1 O 0.1164(2) -0.1048(5) 0.7141(4) 0.0206(8) Uani 1 1 d . . . . .
O2 O 0.0412(2) -0.3496(4) 0.4681(4) 0.0119(7) Uani 1 1 d . . . . .
O3 O 0.06190(18) -0.0034(4) 0.3669(3) 0.0088(7) Uani 1 1 d . . . . .
O4 O 0.13305(19) 0.2944(5) 0.6146(4) 0.0119(7) Uani 1 1 d . . . . .
O5 O 0.2186(2) 0.2682(5) 0.8754(4) 0.0158(8) Uani 1 1 d . . . . .
O6 O 0.28155(19) 0.2884(5) 0.6543(3) 0.0126(7) Uani 1 1 d . . . . .
O7 O 0.36719(19) 0.2184(5) 0.4827(3) 0.0098(7) Uani 1 1 d . . . . .
O8 O 0.43280(19) 0.5075(4) 0.2962(3) 0.0104(7) Uani 1 1 d . . . . .
O9 O 0.3911(2) 0.6127(5) 0.6014(4) 0.0163(8) Uani 1 1 d . . . . .
O10 O 0.46177(19) 0.8522(4) 0.4234(4) 0.0098(7) 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
La1 La1 4.1210(3) 2 ?
La1 Te1 3.6135(4) 2 ?
La1 B1 3.100(5) 4_565 ?
La1 O1 2.496(3) 4_565 ?
La1 O2 2.597(3) 1_565 ?
La1 O2 2.929(3) 2 ?
La1 O2 2.623(3) 3_556 ?
La1 O3 2.530(3) 2 ?
La1 O3 2.435(3) . ?
La1 O4 2.429(3) . ?
La1 O4 2.616(3) 4_565 ?
La1 O5 2.750(3) 4_565 ?
La2 La2 4.0902(3) 2_655 ?
La2 Te2 3.5788(4) 2_645 ?
La2 B2 3.085(5) 4_565 ?
La2 O6 2.706(3) 4_565 ?
La2 O7 2.446(3) . ?
La2 O7 2.601(3) 4_565 ?
La2 O8 2.446(3) . ?
La2 O8 2.536(3) 2_645 ?
La2 O9 2.532(3) 4_565 ?
La2 O10 2.620(3) 3_666 ?
La2 O10 2.847(3) 2_645 ?
La2 O10 2.579(3) 1_545 ?
Te1 O1 1.856(3) . ?
Te1 O2 1.859(3) . ?
Te1 O3 1.863(3) . ?
Te2 O8 1.863(3) . ?
Te2 O9 1.850(3) . ?
Te2 O10 1.866(3) . ?
B1 O4 1.305(6) . ?
B1 O5 1.396(6) . ?
B1 O6 1.392(6) . ?
B2 O5 1.389(6) 4_565 ?
B2 O6 1.395(6) . ?
B2 O7 1.319(6) . ?

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
Te1 La1 La1 62.177(9) 2 2 ?
B1 La1 La1 118.89(10) 4_565 2 ?
B1 La1 Te1 110.14(9) 4_565 2 ?
O1 La1 La1 52.38(9) 4_565 2 ?
O1 La1 Te1 93.49(8) 4_565 2 ?
O1 La1 B1 69.30(13) 4_565 4_565 ?
O1 La1 O2 102.50(9) 4_565 2 ?
O1 La1 O2 125.89(10) 4_565 3_556 ?
O1 La1 O2 64.96(10) 4_565 1_565 ?
O1 La1 O3 73.25(11) 4_565 2 ?
O1 La1 O4 72.30(11) 4_565 4_565 ?
O1 La1 O5 77.40(12) 4_565 4_565 ?
O2 La1 La1 82.00(7) 3_556 2 ?
O2 La1 La1 44.94(7) 1_565 2 ?
O2 La1 La1 90.02(6) 2 2 ?
O2 La1 Te1 30.81(6) 2 2 ?
O2 La1 Te1 87.65(7) 3_556 2 ?
O2 La1 Te1 102.00(7) 1_565 2 ?
O2 La1 B1 85.69(11) 2 4_565 ?
O2 La1 B1 156.93(12) 3_556 4_565 ?
O2 La1 B1 124.78(12) 1_565 4_565 ?
O2 La1 O2 61.97(11) 1_565 3_556 ?
O2 La1 O2 105.16(10) 3_556 2 ?
O2 La1 O2 132.58(7) 1_565 2 ?
O2 La1 O4 136.86(10) 1_565 4_565 ?
O2 La1 O5 132.22(10) 3_556 4_565 ?
O2 La1 O5 111.69(10) 1_565 4_565 ?
O3 La1 La1 33.16(7) 2 2 ?
O3 La1 La1 155.02(7) . 2 ?
O3 La1 Te1 29.03(7) 2 2 ?
O3 La1 Te1 94.54(7) . 2 ?
O3 La1 B1 75.92(12) . 4_565 ?
O3 La1 B1 119.28(11) 2 4_565 ?
O3 La1 O1 144.96(11) . 4_565 ?
O3 La1 O2 83.43(10) 2 3_556 ?
O3 La1 O2 145.02(9) . 1_565 ?
O3 La1 O2 58.14(9) 2 2 ?
O3 La1 O2 88.50(9) . 3_556 ?
O3 La1 O2 70.19(9) . 2 ?
O3 La1 O2 74.67(10) 2 1_565 ?
O3 La1 O3 122.96(8) . 2 ?
O3 La1 O4 74.38(10) . 4_565 ?
O3 La1 O4 98.94(9) 2 4_565 ?
O3 La1 O5 143.44(9) 2 4_565 ?
O3 La1 O5 73.35(10) . 4_565 ?
O4 La1 La1 110.24(7) 4_565 2 ?
O4 La1 La1 120.41(8) . 2 ?
O4 La1 Te1 154.75(7) . 2 ?
O4 La1 Te1 85.73(7) 4_565 2 ?
O4 La1 B1 24.56(12) 4_565 4_565 ?
O4 La1 B1 90.78(12) . 4_565 ?
O4 La1 O1 107.46(11) . 4_565 ?
O4 La1 O2 146.36(10) . 2 ?
O4 La1 O2 75.49(10) . 1_565 ?
O4 La1 O2 161.05(10) 4_565 3_556 ?
O4 La1 O2 68.80(10) . 3_556 ?
O4 La1 O2 61.77(9) 4_565 2 ?
O4 La1 O3 146.26(10) . 2 ?
O4 La1 O3 76.50(10) . . ?
O4 La1 O4 113.61(11) . 4_565 ?
O4 La1 O5 64.14(9) . 4_565 ?
O4 La1 O5 50.78(9) 4_565 4_565 ?
O5 La1 La1 129.31(7) 4_565 2 ?
O5 La1 Te1 136.42(6) 4_565 2 ?
O5 La1 B1 26.75(11) 4_565 4_565 ?
O5 La1 O2 109.11(9) 4_565 2 ?
Te2 La2 La2 60.047(8) 2_645 2_655 ?
B2 La2 La2 93.33(10) 4_565 2_655 ?
B2 La2 Te2 110.26(9) 4_565 2_645 ?
O6 La2 La2 107.51(7) 4_565 2_655 ?
O6 La2 Te2 137.09(6) 4_565 2_645 ?
O6 La2 B2 26.87(11) 4_565 4_565 ?
O6 La2 O10 112.35(9) 4_565 2_645 ?
O7 La2 La2 76.66(7) 4_565 2_655 ?
O7 La2 La2 106.03(8) . 2_655 ?
O7 La2 Te2 85.70(6) 4_565 2_645 ?
O7 La2 Te2 154.91(7) . 2_645 ?
O7 La2 B2 25.00(12) 4_565 4_565 ?
O7 La2 B2 90.29(12) . 4_565 ?
O7 La2 O6 51.72(9) 4_565 4_565 ?
O7 La2 O6 64.75(9) . 4_565 ?
O7 La2 O7 112.60(11) . 4_565 ?
O7 La2 O8 146.37(10) . 2_645 ?
O7 La2 O9 109.74(10) . 4_565 ?
O7 La2 O10 67.71(10) . 3_666 ?
O7 La2 O10 164.98(10) 4_565 3_666 ?
O7 La2 O10 62.30(9) 4_565 2_645 ?
O7 La2 O10 144.13(10) . 2_645 ?
O7 La2 O10 78.20(10) . 1_545 ?
O8 La2 La2 88.79(7) 2_645 2_655 ?
O8 La2 La2 35.55(7) . 2_655 ?
O8 La2 Te2 29.70(7) 2_645 2_645 ?
O8 La2 Te2 95.44(7) . 2_645 ?
O8 La2 B2 119.39(11) 2_645 4_565 ?
O8 La2 B2 77.33(12) . 4_565 ?
O8 La2 O6 79.42(10) . 4_565 ?
O8 La2 O6 139.84(10) 2_645 4_565 ?
O8 La2 O7 100.01(9) 2_645 4_565 ?
O8 La2 O7 74.23(10) . 4_565 ?
O8 La2 O7 74.57(10) . . ?
O8 La2 O8 124.31(8) . 2_645 ?
O8 La2 O9 144.13(11) . 4_565 ?
O8 La2 O10 82.99(9) 2_645 3_666 ?
O8 La2 O10 147.44(9) . 1_545 ?
O8 La2 O10 59.66(9) 2_645 2_645 ?
O8 La2 O10 69.92(9) . 2_645 ?
O8 La2 O10 91.86(10) . 3_666 ?
O8 La2 O10 73.21(10) 2_645 1_545 ?
O9 La2 La2 138.88(7) 4_565 2_655 ?
O9 La2 Te2 91.95(7) 4_565 2_645 ?
O9 La2 B2 67.19(13) 4_565 4_565 ?
O9 La2 O6 71.50(11) 4_565 4_565 ?
O9 La2 O7 71.39(10) 4_565 4_565 ?
O9 La2 O8 72.34(11) 4_565 2_645 ?
O9 La2 O10 123.24(10) 4_565 3_666 ?
O9 La2 O10 63.05(10) 4_565 1_545 ?
O9 La2 O10 102.03(9) 4_565 2_645 ?
O10 La2 La2 145.99(7) 1_545 2_655 ?
O10 La2 La2 38.66(6) 2_645 2_655 ?
O10 La2 La2 88.75(7) 3_666 2_655 ?
O10 La2 Te2 101.90(7) 1_545 2_645 ?
O10 La2 Te2 90.12(7) 3_666 2_645 ?
O10 La2 Te2 31.19(6) 2_645 2_645 ?
O10 La2 B2 86.91(12) 2_645 4_565 ?
O10 La2 B2 120.60(13) 1_545 4_565 ?
O10 La2 B2 157.54(11) 3_666 4_565 ?
O10 La2 O6 104.69(10) 1_545 4_565 ?
O10 La2 O6 132.30(9) 3_666 4_565 ?
O10 La2 O7 133.91(10) 1_545 4_565 ?
O10 La2 O10 61.09(11) 1_545 3_666 ?
O10 La2 O10 108.04(10) 3_666 2_645 ?
O10 La2 O10 132.81(7) 1_545 2_645 ?
O1 Te1 La1 117.79(11) . 2_545 ?
O1 Te1 O2 96.09(15) . . ?
O1 Te1 O3 103.03(14) . . ?
O2 Te1 La1 53.79(10) . 2_545 ?
O2 Te1 O3 91.90(14) . . ?
O3 Te1 La1 41.23(9) . 2_545 ?
O8 Te2 La2 42.41(9) . 2_655 ?
O8 Te2 O10 92.39(13) . . ?
O9 Te2 La2 114.33(11) . 2_655 ?
O9 Te2 O8 102.79(13) . . ?
O9 Te2 O10 94.33(14) . . ?
O10 Te2 La2 52.20(9) . 2_655 ?
O4 B1 La1 56.4(2) . 4_566 ?
O4 B1 O5 117.1(4) . . ?
O4 B1 O6 128.4(4) . . ?
O5 B1 La1 62.5(2) . 4_566 ?
O6 B1 La1 163.9(4) . 4_566 ?
O6 B1 O5 114.4(4) . . ?
O5 B2 La2 171.4(4) 4_565 4_566 ?
O5 B2 O6 114.8(4) 4_565 . ?
O6 B2 La2 61.3(2) . 4_566 ?
O7 B2 La2 56.5(2) . 4_566 ?
O7 B2 O5 128.0(4) . 4_565 ?
O7 B2 O6 117.2(4) . . ?
Te1 O1 La1 135.79(16) . 4_566 ?
La1 O2 La1 118.03(11) 1_545 3_556 ?
La1 O2 La1 96.28(10) 1_545 2_545 ?
La1 O2 La1 102.75(10) 3_556 2_545 ?
Te1 O2 La1 115.53(14) . 3_556 ?
Te1 O2 La1 95.40(12) . 2_545 ?
Te1 O2 La1 120.58(14) . 1_545 ?
La1 O3 La1 112.19(11) . 2_545 ?
Te1 O3 La1 137.99(15) . . ?
Te1 O3 La1 109.75(13) . 2_545 ?
La1 O4 La1 118.69(12) . 4_566 ?
B1 O4 La1 99.0(3) . 4_566 ?
B1 O4 La1 141.2(3) . . ?
B1 O5 La1 90.8(3) . 4_566 ?
B2 O5 La1 138.4(3) 4_566 4_566 ?
B2 O5 B1 128.4(4) 4_566 . ?
B1 O6 La2 141.1(3) . 4_566 ?
B1 O6 B2 126.8(4) . . ?
B2 O6 La2 91.9(3) . 4_566 ?
La2 O7 La2 118.18(12) . 4_566 ?
B2 O7 La2 141.7(3) . . ?
B2 O7 La2 98.5(3) . 4_566 ?
La2 O8 La2 110.36(11) . 2_655 ?
Te2 O8 La2 107.90(13) . 2_655 ?
Te2 O8 La2 140.52(15) . . ?
Te2 O9 La2 137.44(16) . 4_566 ?
La2 O10 La2 104.71(11) 3_666 2_655 ?
La2 O10 La2 118.91(11) 1_565 3_666 ?
La2 O10 La2 97.73(9) 1_565 2_655 ?
Te2 O10 La2 96.60(11) . 2_655 ?
Te2 O10 La2 119.84(14) . 1_565 ?
Te2 O10 La2 112.98(13) . 3_666 ?

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 Te1 O1 La1 -50.2(3) 2_545 . . 4_566 ?
La1 Te1 O2 La1 -106.91(16) 2_545 . . 3_556 ?
La1 Te1 O2 La1 100.58(16) 2_545 . . 1_545 ?
La1 Te1 O3 La1 176.6(3) 2_545 . . . ?
La1 B1 O4 La1 -166.6(5) 4_566 . . . ?
La1 B1 O5 B2 164.8(5) 4_566 . . 4_566 ?
La1 B1 O6 La2 -91.1(12) 4_566 . . 4_566 ?
La1 B1 O6 B2 81.7(12) 4_566 . . . ?
La2 Te2 O8 La2 165.3(3) 2_655 . . . ?
La2 Te2 O9 La2 -56.8(3) 2_655 . . 4_566 ?
La2 Te2 O10 La2 -109.07(15) 2_655 . . 3_666 ?
La2 Te2 O10 La2 102.86(16) 2_655 . . 1_565 ?
La2 B2 O6 B1 -175.4(5) 4_566 . . . ?
La2 B2 O7 La2 -163.7(5) 4_566 . . . ?
O1 Te1 O2 La1 13.28(17) . . . 3_556 ?
O1 Te1 O2 La1 -139.23(17) . . . 1_545 ?
O1 Te1 O2 La1 120.19(12) . . . 2_545 ?
O1 Te1 O3 La1 59.1(2) . . . . ?
O1 Te1 O3 La1 -117.51(15) . . . 2_545 ?
O2 Te1 O1 La1 -102.2(3) . . . 4_566 ?
O2 Te1 O3 La1 -20.81(14) . . . 2_545 ?
O2 Te1 O3 La1 155.8(2) . . . . ?
O3 Te1 O1 La1 -8.8(3) . . . 4_566 ?
O3 Te1 O2 La1 117.45(16) . . . 1_545 ?
O3 Te1 O2 La1 -90.04(15) . . . 3_556 ?
O3 Te1 O2 La1 16.87(11) . . . 2_545 ?
O4 B1 O5 La1 14.9(4) . . . 4_566 ?
O4 B1 O5 B2 179.7(5) . . . 4_566 ?
O4 B1 O6 La2 167.2(3) . . . 4_566 ?
O4 B1 O6 B2 -20.1(8) . . . . ?
O5 B1 O4 La1 177.5(3) . . . . ?
O5 B1 O4 La1 -15.9(5) . . . 4_566 ?
O5 B1 O6 La2 -15.9(7) . . . 4_566 ?
O5 B1 O6 B2 156.9(4) . . . . ?
O5 B2 O6 La2 -171.5(4) 4_565 . . 4_566 ?
O5 B2 O6 B1 13.1(7) 4_565 . . . ?
O5 B2 O7 La2 7.3(9) 4_565 . . . ?
O5 B2 O7 La2 171.0(5) 4_565 . . 4_566 ?
O6 B1 O4 La1 161.0(5) . . . 4_566 ?
O6 B1 O4 La1 -5.6(9) . . . . ?
O6 B1 O5 La1 -162.4(4) . . . 4_566 ?
O6 B1 O5 B2 2.3(7) . . . 4_566 ?
O6 B2 O7 La2 -8.5(5) . . . 4_566 ?
O6 B2 O7 La2 -172.2(3) . . . . ?
O7 B2 O6 La2 8.1(4) . . . 4_566 ?
O7 B2 O6 B1 -167.3(4) . . . . ?
O8 Te2 O9 La2 -13.5(3) . . . 4_566 ?
O8 Te2 O10 La2 -94.44(15) . . . 3_666 ?
O8 Te2 O10 La2 14.63(12) . . . 2_655 ?
O8 Te2 O10 La2 117.49(16) . . . 1_565 ?
O9 Te2 O8 La2 53.1(3) . . . . ?
O9 Te2 O8 La2 -112.21(15) . . . 2_655 ?
O9 Te2 O10 La2 8.58(16) . . . 3_666 ?
O9 Te2 O10 La2 -139.49(16) . . . 1_565 ?
O9 Te2 O10 La2 117.65(12) . . . 2_655 ?
O10 Te2 O8 La2 148.1(2) . . . . ?
O10 Te2 O8 La2 -17.22(14) . . . 2_655 ?
O10 Te2 O9 La2 -107.0(3) . . . 4_566 ?

_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 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.476
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2409213'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B O5 Te Y'
_chemical_formula_sum            'B O5 Te Y'
_chemical_formula_weight         307.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Y Te B O'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.4579(10)
_cell_length_b                   6.5842(7)
_cell_length_c                   11.0918(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     763.75(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    297.76(10)
_cell_measurement_theta_max      29.6530
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   0.172
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    22.656
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 3 0 0.0672
14 -3 1 0.1296
2 2 -15 0.0867
1 -3 15 0.1003
-8 -8 -3 0.0469
15 0 -2 0.1197
11 -5 -5 0.1007
-3 8 6 0.0506
8 8 3 0.0724
1 7 -9 0.0459
-5 -8 6 0.0598
3 6 11 0.0777

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.9528 3.0063 0.4651 0.0199 -0.2276 0.9736
13.7913 -3.2431 1.0424 -0.0275 0.3238 -0.9457
1.5588 2.3693 -15.0171 0.0757 -0.9589 -0.2736
1.0395 -2.9057 14.8011 -0.0788 0.9927 0.0908
-7.6310 -7.6901 -3.3643 0.9729 0.0770 0.2181
14.5776 0.4444 -2.2837 -0.3193 -0.0239 -0.9474
10.9274 -5.4088 -5.2227 0.3810 0.0317 -0.9240
-2.6865 8.4804 5.6815 -0.8668 -0.0682 0.4939
7.6182 7.6959 3.3589 -0.9730 -0.0777 -0.2173
0.7939 7.4995 -9.1663 -0.5218 -0.8530 0.0093
-4.8306 -8.1053 5.6327 0.7486 0.6400 0.1732
3.3303 5.9848 11.4178 -0.8945 0.4260 0.1360

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5380
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.76(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  78.00   1.00    5.42    --    9.10  57.00-120.00   90
  2  ω    -59.00  34.00   1.00    5.42    --    9.10 -57.00  90.00   93
  3  ω    -67.00  15.00   1.00    5.42    --   -9.33 -57.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0225147000
_diffrn_orient_matrix_UB_12      -0.0944221000
_diffrn_orient_matrix_UB_13      -0.0222783000
_diffrn_orient_matrix_UB_21      0.0087584000
_diffrn_orient_matrix_UB_22      -0.0440026000
_diffrn_orient_matrix_UB_23      0.0578187000
_diffrn_orient_matrix_UB_31      -0.0633215000
_diffrn_orient_matrix_UB_32      0.0274778000
_diffrn_orient_matrix_UB_33      0.0159788000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                759
_reflns_number_total             845
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.526
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.422
_refine_ls_extinction_coef       0.0104(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         845
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.109
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.003 and sigma
for terminal atoms of 0.006
Uanis(Te1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
Y1 Y 0.51156(6) -0.03303(10) 0.67650(7) 0.0049(3) Uani 1 1 d . . . . .
Te1 Te 0.64314(4) 0.41628(7) 0.49079(4) 0.0045(2) Uani 1 1 d . U . . .
B1 B 0.7572(7) 0.2549(11) 0.7334(8) 0.0073(17) Uani 1 1 d . U . . .
O1 O 0.8630(4) 0.2233(7) 0.8017(5) 0.0069(11) Uani 1 1 d . U . . .
O2 O 0.7779(4) 0.3550(7) 0.6250(4) 0.0078(10) Uani 1 1 d . U . . .
O3 O 0.6347(4) 0.2153(7) 0.7684(4) 0.0067(11) Uani 1 1 d . U . . .
O4 O 0.5814(5) 0.1507(8) 0.5024(4) 0.0057(11) Uani 1 1 d . U . . .
O5 O 0.5309(4) 0.5254(7) 0.6089(5) 0.0065(10) 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
Y1 Y1 3.6817(8) 3_656 ?
Y1 Y1 3.6817(8) 3_646 ?
Y1 Te1 3.5253(8) 5_656 ?
Y1 B1 2.862(8) 8_755 ?
Y1 O1 2.495(5) 8_755 ?
Y1 O1 2.307(4) 6_557 ?
Y1 O2 2.391(4) 8_755 ?
Y1 O3 2.336(4) 3_646 ?
Y1 O3 2.317(4) . ?
Y1 O4 2.341(4) 5_656 ?
Y1 O4 2.393(4) . ?
Y1 O5 2.452(5) 3_646 ?
Te1 Te1 3.1969(9) 5_666 ?
Te1 O2 2.089(4) . ?
Te1 O4 1.868(5) . ?
Te1 O5 1.900(5) . ?
Te1 O5 2.164(5) 5_666 ?
B1 O1 1.356(9) . ?
B1 O2 1.388(9) . ?
B1 O3 1.364(8) . ?

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
Y1 Y1 Y1 126.81(4) 3_646 3_656 ?
Te1 Y1 Y1 64.083(17) 5_656 3_646 ?
Te1 Y1 Y1 147.46(3) 5_656 3_656 ?
B1 Y1 Y1 61.42(15) 8_755 3_646 ?
B1 Y1 Y1 113.20(15) 8_755 3_656 ?
B1 Y1 Te1 98.89(15) 8_755 5_656 ?
O1 Y1 Y1 124.29(12) 6_557 3_646 ?
O1 Y1 Y1 38.09(10) 8_755 3_646 ?
O1 Y1 Y1 41.85(12) 6_557 3_656 ?
O1 Y1 Y1 111.30(12) 8_755 3_656 ?
O1 Y1 Te1 105.65(12) 6_557 5_656 ?
O1 Y1 Te1 94.23(11) 8_755 5_656 ?
O1 Y1 B1 154.5(2) 6_557 8_755 ?
O1 Y1 B1 28.27(19) 8_755 8_755 ?
O1 Y1 O1 140.03(7) 6_557 8_755 ?
O1 Y1 O2 150.56(15) 6_557 8_755 ?
O1 Y1 O3 92.89(15) 6_557 3_646 ?
O1 Y1 O3 79.16(16) 6_557 . ?
O1 Y1 O4 85.44(17) 6_557 . ?
O1 Y1 O4 92.95(18) 6_557 5_656 ?
O1 Y1 O5 70.19(17) 6_557 3_646 ?
O2 Y1 Y1 83.72(11) 8_755 3_646 ?
O2 Y1 Y1 116.23(11) 8_755 3_656 ?
O2 Y1 Te1 94.36(11) 8_755 5_656 ?
O2 Y1 B1 28.91(19) 8_755 8_755 ?
O2 Y1 O1 56.66(15) 8_755 8_755 ?
O2 Y1 O4 71.45(16) 8_755 . ?
O2 Y1 O5 116.57(16) 8_755 3_646 ?
O3 Y1 Y1 118.20(13) . 3_646 ?
O3 Y1 Y1 37.53(10) 3_646 3_646 ?
O3 Y1 Y1 118.38(12) 3_646 3_656 ?
O3 Y1 Y1 37.89(10) . 3_656 ?
O3 Y1 Te1 47.91(13) 3_646 5_656 ?
O3 Y1 Te1 172.53(11) . 5_656 ?
O3 Y1 B1 98.58(18) 3_646 8_755 ?
O3 Y1 B1 77.16(18) . 8_755 ?
O3 Y1 O1 75.08(15) 3_646 8_755 ?
O3 Y1 O1 85.23(16) . 8_755 ?
O3 Y1 O2 116.53(15) 3_646 8_755 ?
O3 Y1 O2 79.10(15) . 8_755 ?
O3 Y1 O3 138.51(6) . 3_646 ?
O3 Y1 O4 140.31(17) 3_646 . ?
O3 Y1 O4 80.14(17) . . ?
O3 Y1 O4 73.46(17) 3_646 5_656 ?
O3 Y1 O4 146.81(17) . 5_656 ?
O3 Y1 O5 74.85(16) 3_646 3_646 ?
O3 Y1 O5 64.09(16) . 3_646 ?
O4 Y1 Y1 85.72(12) . 3_656 ?
O4 Y1 Y1 130.08(13) 5_656 3_656 ?
O4 Y1 Y1 92.99(13) 5_656 3_646 ?
O4 Y1 Y1 146.04(12) . 3_646 ?
O4 Y1 Te1 29.14(12) 5_656 5_656 ?
O4 Y1 Te1 94.42(12) . 5_656 ?
O4 Y1 B1 112.1(2) 5_656 8_755 ?
O4 Y1 B1 99.6(2) . 8_755 ?
O4 Y1 O1 127.86(16) . 8_755 ?
O4 Y1 O1 118.50(17) 5_656 8_755 ?
O4 Y1 O2 94.46(16) 5_656 8_755 ?
O4 Y1 O4 67.0(2) 5_656 . ?
O4 Y1 O5 143.07(15) 5_656 3_646 ?
O4 Y1 O5 139.42(16) . 3_646 ?
O5 Y1 Y1 72.45(11) 3_646 3_646 ?
O5 Y1 Y1 54.39(11) 3_646 3_656 ?
O5 Y1 Te1 122.70(10) 3_646 5_656 ?
O5 Y1 B1 90.9(2) 3_646 8_755 ?
O5 Y1 O1 69.88(16) 3_646 8_755 ?
Te1 Te1 Y1 81.415(19) 5_666 5_656 ?
O2 Te1 Y1 123.12(13) . 5_656 ?
O2 Te1 Te1 130.76(12) . 5_666 ?
O2 Te1 O5 164.95(18) . 5_666 ?
O4 Te1 Y1 37.61(13) . 5_656 ?
O4 Te1 Te1 89.70(15) . 5_666 ?
O4 Te1 O2 90.19(19) . . ?
O4 Te1 O5 84.87(19) . 5_666 ?
O4 Te1 O5 95.3(2) . . ?
O5 Te1 Y1 58.13(12) 5_666 5_656 ?
O5 Te1 Y1 110.51(14) . 5_656 ?
O5 Te1 Te1 41.16(14) . 5_666 ?
O5 Te1 Te1 35.29(13) 5_666 5_666 ?
O5 Te1 O2 89.91(19) . . ?
O5 Te1 O5 76.5(2) . 5_666 ?
O1 B1 Y1 60.6(3) . 8_765 ?
O1 B1 O2 115.4(6) . . ?
O1 B1 O3 125.3(7) . . ?
O2 B1 Y1 56.4(3) . 8_765 ?
O3 B1 Y1 161.7(5) . 8_765 ?
O3 B1 O2 118.9(6) . . ?
Y1 O1 Y1 100.07(15) 6_657 8_765 ?
B1 O1 Y1 91.1(4) . 8_765 ?
B1 O1 Y1 136.1(4) . 6_657 ?
Te1 O2 Y1 137.0(2) . 8_765 ?
B1 O2 Y1 94.7(4) . 8_765 ?
B1 O2 Te1 127.2(4) . . ?
Y1 O3 Y1 104.58(16) . 3_656 ?
B1 O3 Y1 123.6(4) . 3_656 ?
B1 O3 Y1 122.1(4) . . ?
Y1 O4 Y1 113.0(2) 5_656 . ?
Te1 O4 Y1 129.4(2) . . ?
Te1 O4 Y1 113.3(2) . 5_656 ?
Te1 O5 Y1 111.80(19) 5_666 3_656 ?
Te1 O5 Y1 136.2(2) . 3_656 ?
Te1 O5 Te1 103.5(2) . 5_666 ?

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
Y1 Te1 O4 Y1 -154.3(5) 5_656 . . . ?
Y1 Te1 O5 Y1 95.5(3) 5_656 . . 3_656 ?
Y1 Te1 O5 Te1 -47.9(2) 5_656 . . 5_666 ?
Y1 B1 O1 Y1 -105.8(6) 8_765 . . 6_657 ?
Y1 B1 O2 Te1 -169.8(5) 8_765 . . . ?
Y1 B1 O3 Y1 142.7(15) 8_765 . . . ?
Y1 B1 O3 Y1 2(2) 8_765 . . 3_656 ?
Te1 Te1 O4 Y1 76.24(19) 5_666 . . 5_656 ?
Te1 Te1 O4 Y1 -78.1(3) 5_666 . . . ?
Te1 Te1 O5 Y1 143.5(4) 5_666 . . 3_656 ?
O1 B1 O2 Y1 -14.2(6) . . . 8_765 ?
O1 B1 O2 Te1 176.0(4) . . . . ?
O1 B1 O3 Y1 105.1(7) . . . 3_656 ?
O1 B1 O3 Y1 -114.1(7) . . . . ?
O2 Te1 O4 Y1 -153.0(2) . . . 5_656 ?
O2 Te1 O4 Y1 52.7(3) . . . . ?
O2 Te1 O5 Y1 -30.1(3) . . . 3_656 ?
O2 Te1 O5 Te1 -173.6(2) . . . 5_666 ?
O2 B1 O1 Y1 -92.2(7) . . . 6_657 ?
O2 B1 O1 Y1 13.6(6) . . . 8_765 ?
O2 B1 O3 Y1 73.0(7) . . . . ?
O2 B1 O3 Y1 -67.8(8) . . . 3_656 ?
O3 B1 O1 Y1 94.7(8) . . . 6_657 ?
O3 B1 O1 Y1 -159.5(6) . . . 8_765 ?
O3 B1 O2 Y1 159.3(5) . . . 8_765 ?
O3 B1 O2 Te1 -10.5(9) . . . . ?
O4 Te1 O5 Y1 60.1(3) . . . 3_656 ?
O4 Te1 O5 Te1 -83.4(2) . . . 5_666 ?
O5 Te1 O4 Y1 41.2(2) 5_666 . . 5_656 ?
O5 Te1 O4 Y1 -37.2(3) . . . . ?
O5 Te1 O4 Y1 117.1(2) . . . 5_656 ?
O5 Te1 O4 Y1 -113.1(3) 5_666 . . . ?
O5 Te1 O5 Y1 143.5(4) 5_666 . . 3_656 ?
O5 Te1 O5 Te1 0.0 5_666 . . 5_666 ?

_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 2.312
_oxdiff_exptl_absorpt_empirical_full_min 0.269
