# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wtlibateobr-2
_database_code_depnum_ccdc_archive 'CCDC 1966821'
loop_
_audit_author_name
_audit_author_address
WT
;ShanXi Normal University
China
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         BaLiTe2O5Br
_chemical_formula_sum            BaLiTe2O5Br
_chemical_formula_weight         559.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Li Ba Te O Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3803(4)
_cell_length_b                   7.4605(2)
_cell_length_c                   10.5856(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.098(5)
_cell_angle_gamma                90
_cell_volume                     729.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5370
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13785
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.471
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_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     36.00  72.00   1.00    1.27    --   23.81 178.00 -30.00   36
  2  ω      7.00  91.00   1.00    1.27    --   23.81  57.00  30.00   84
  3  ω    -25.00  63.00   1.00    1.27    --   23.81 -99.00 150.00   88
  4  ω      7.00  90.00   1.00    1.27    --   23.81  57.00 -60.00   83
  5  ω     11.00  91.00   1.00    1.27    --   23.81  38.00 120.00   80
  6  ω    -45.00  42.00   1.00    1.27    --   23.81 -38.00 -60.00   87
  7  ω     35.00  64.00   1.00    1.27    --   23.81 178.00 -90.00   29
  8  ω     -2.00  91.00   1.00    1.27    --   23.81  77.00-180.00   93
  9  ω    -26.00   5.00   1.00    1.27    --  -24.13 -86.00  59.00   31
 10  ω    -26.00  43.00   1.00    1.27    --  -24.13  57.00  60.00   69
 11  ω    -82.00 -30.00   1.00    1.27    --  -24.13 132.00-152.69   52
 12  ω    -75.00 -41.00   1.00    1.27    --  -24.13 120.00 -31.16   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234738000
_diffrn_orient_matrix_UB_12      -0.0675190000
_diffrn_orient_matrix_UB_13      0.0320178000
_diffrn_orient_matrix_UB_21      -0.0154968000
_diffrn_orient_matrix_UB_22      -0.0572543000
_diffrn_orient_matrix_UB_23      -0.0586759000
_diffrn_orient_matrix_UB_31      0.0713999000
_diffrn_orient_matrix_UB_32      -0.0346557000
_diffrn_orient_matrix_UB_33      0.0346041000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2084
_reflns_number_total             2225
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.0082(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.195
_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)+(0.0252P)²+2.8673P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Te1 Te 0.20553(3) 0.57226(4) 0.53441(3) 0.00908(10) Uani 1 1 d . . . . .
Ba1 Ba 0.41575(3) 0.25512(4) 0.33953(3) 0.01252(10) Uani 1 1 d . . . . .
Te2 Te 0.48874(3) 0.25108(4) 0.74612(4) 0.00805(9) Uani 1 1 d . . . . .
Br1 Br 0.38591(6) 0.68385(9) 0.87352(6) 0.02001(14) Uani 1 1 d . . . . .
O5 O 0.6559(4) 0.3838(5) 0.7909(4) 0.0123(7) Uani 1 1 d . . . . .
O4 O 0.4513(4) 0.1118(5) 0.5890(4) 0.0126(7) Uani 1 1 d . . . . .
O3 O 0.3868(4) 0.4560(5) 0.5934(4) 0.0143(7) Uani 1 1 d . . . . .
O2 O 0.1248(4) 0.4712(5) 0.3507(4) 0.0178(8) Uani 1 1 d . . . . .
O1 O 0.2689(4) 0.7743(5) 0.4823(5) 0.0162(8) Uani 1 1 d . . . . .
Li1 Li 0.2504(10) 1.0199(13) 0.4901(10) 0.0152(19) 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
Te1 Ba1 3.7570(5) 3_666 ?
Te1 Ba1 3.8177(5) 2 ?
Te1 O3 1.901(4) . ?
Te1 O2 1.889(4) . ?
Te1 O1 1.828(4) . ?
Ba1 Br1 3.7099(7) 3_666 ?
Ba1 O5 2.963(4) 3_666 ?
Ba1 O5 2.711(4) 4_565 ?
Ba1 O4 3.003(4) 3_656 ?
Ba1 O4 2.713(4) . ?
Ba1 O3 3.208(4) . ?
Ba1 O3 2.832(4) 3_666 ?
Ba1 O2 2.819(4) 2_545 ?
Ba1 O1 2.949(4) 3_666 ?
Ba1 O1 3.058(4) 2_545 ?
Ba1 Li1 3.325(10) 1_545 ?
Ba1 Li1 3.684(9) 2_545 ?
Te2 Ba1 4.0244(4) 3_666 ?
Te2 O5 1.862(4) . ?
Te2 O4 1.847(4) . ?
Te2 O3 2.124(4) . ?
Te2 O2 2.132(4) 4_666 ?
Te2 Li1 3.252(9) 4_676 ?
Te2 Li1 3.214(9) 1_545 ?
Br1 Ba1 3.7099(7) 3_666 ?
Br1 Li1 2.728(11) 2_546 ?
O5 Ba1 2.711(4) 4_666 ?
O5 Ba1 2.963(4) 3_666 ?
O5 Li1 2.010(10) 4_676 ?
O4 Ba1 3.003(4) 3_656 ?
O4 Li1 1.982(10) 1_545 ?
O3 Ba1 2.833(4) 3_666 ?
O2 Ba1 2.819(4) 2 ?
O2 Te2 2.132(4) 4_565 ?
O1 Ba1 2.949(4) 3_666 ?
O1 Ba1 3.058(4) 2 ?
O1 Li1 1.848(10) . ?
Li1 Ba1 3.684(9) 2 ?
Li1 Ba1 3.712(10) 3_666 ?
Li1 Ba1 3.325(10) 1_565 ?
Li1 Te2 3.214(9) 1_565 ?
Li1 Te2 3.252(9) 4_575 ?
Li1 Br1 2.728(10) 2_556 ?
Li1 O5 2.010(10) 4_575 ?
Li1 O4 1.982(10) 1_565 ?

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
Ba1 Te1 Ba1 92.480(11) 3_666 2 ?
O3 Te1 Ba1 108.25(12) . 2 ?
O3 Te1 Ba1 47.19(12) . 3_666 ?
O2 Te1 Ba1 113.85(13) . 3_666 ?
O2 Te1 Ba1 45.01(12) . 2 ?
O2 Te1 O3 93.71(18) . . ?
O1 Te1 Ba1 52.14(13) . 2 ?
O1 Te1 Ba1 50.37(13) . 3_666 ?
O1 Te1 O3 92.11(17) . . ?
O1 Te1 O2 94.04(18) . . ?
O5 Ba1 Br1 72.32(7) 3_666 3_666 ?
O5 Ba1 Br1 135.33(8) 4_565 3_666 ?
O5 Ba1 O5 104.01(8) 4_565 3_666 ?
O5 Ba1 O4 73.55(11) 4_565 . ?
O5 Ba1 O4 159.25(10) 3_666 3_656 ?
O5 Ba1 O4 90.14(11) 4_565 3_656 ?
O5 Ba1 O3 151.91(11) 4_565 3_666 ?
O5 Ba1 O3 82.31(10) 3_666 . ?
O5 Ba1 O3 82.70(11) 4_565 . ?
O5 Ba1 O2 76.42(12) 4_565 2_545 ?
O5 Ba1 O1 144.24(11) 4_565 3_666 ?
O5 Ba1 O1 75.04(11) 4_565 2_545 ?
O5 Ba1 O1 62.70(10) 3_666 2_545 ?
O5 Ba1 Li1 128.92(18) 3_666 1_545 ?
O5 Ba1 Li1 37.17(18) 4_565 1_545 ?
O5 Ba1 Li1 32.99(16) 3_666 2_545 ?
O5 Ba1 Li1 91.67(17) 4_565 2_545 ?
O4 Ba1 Br1 140.59(8) . 3_666 ?
O4 Ba1 Br1 86.94(8) 3_656 3_666 ?
O4 Ba1 O5 134.88(11) . 3_666 ?
O4 Ba1 O4 63.40(13) . 3_656 ?
O4 Ba1 O3 107.07(11) . 3_666 ?
O4 Ba1 O3 114.98(10) 3_656 . ?
O4 Ba1 O3 52.57(10) . . ?
O4 Ba1 O2 108.00(11) . 2_545 ?
O4 Ba1 O1 107.84(10) 3_656 2_545 ?
O4 Ba1 O1 147.24(11) . 2_545 ?
O4 Ba1 O1 74.27(11) . 3_666 ?
O4 Ba1 Li1 36.57(17) . 1_545 ?
O4 Ba1 Li1 133.69(17) 3_656 2_545 ?
O4 Ba1 Li1 158.52(18) . 2_545 ?
O4 Ba1 Li1 71.12(19) 3_656 1_545 ?
O3 Ba1 Br1 137.86(7) . 3_666 ?
O3 Ba1 Br1 61.34(8) 3_666 3_666 ?
O3 Ba1 O5 54.87(10) 3_666 3_666 ?
O3 Ba1 O4 115.69(10) 3_666 3_656 ?
O3 Ba1 O3 76.57(12) 3_666 . ?
O3 Ba1 O1 55.30(11) 3_666 3_666 ?
O3 Ba1 O1 104.97(11) 3_666 2_545 ?
O3 Ba1 Li1 78.61(17) 3_666 2_545 ?
O3 Ba1 Li1 65.12(18) . 1_545 ?
O3 Ba1 Li1 138.92(18) 3_666 1_545 ?
O3 Ba1 Li1 111.15(17) . 2_545 ?
O2 Ba1 Br1 66.51(9) 2_545 3_666 ?
O2 Ba1 O5 115.22(11) 2_545 3_666 ?
O2 Ba1 O4 52.93(10) 2_545 3_656 ?
O2 Ba1 O3 127.32(12) 2_545 3_666 ?
O2 Ba1 O3 155.35(11) 2_545 . ?
O2 Ba1 O1 54.93(10) 2_545 2_545 ?
O2 Ba1 O1 99.32(11) 2_545 3_666 ?
O2 Ba1 Li1 90.25(19) 2_545 1_545 ?
O2 Ba1 Li1 82.71(17) 2_545 2_545 ?
O1 Ba1 Br1 68.67(9) 3_666 3_666 ?
O1 Ba1 Br1 63.69(8) 2_545 3_666 ?
O1 Ba1 O5 109.61(10) 3_666 3_666 ?
O1 Ba1 O4 61.46(10) 3_666 3_656 ?
O1 Ba1 O3 89.96(11) 3_666 . ?
O1 Ba1 O3 131.37(10) 2_545 . ?
O1 Ba1 O1 131.74(15) 3_666 2_545 ?
O1 Ba1 Li1 123.37(18) 3_666 2_545 ?
O1 Ba1 Li1 30.03(16) 2_545 2_545 ?
O1 Ba1 Li1 108.61(18) 3_666 1_545 ?
O1 Ba1 Li1 111.12(18) 2_545 1_545 ?
Li1 Ba1 Br1 60.55(16) 2_545 3_666 ?
Li1 Ba1 Br1 155.06(17) 1_545 3_666 ?
Li1 Ba1 Li1 128.02(12) 1_545 2_545 ?
Ba1 Te2 Ba1 72.378(9) . 3_666 ?
O5 Te2 Ba1 88.16(12) . . ?
O5 Te2 Ba1 43.44(12) . 3_666 ?
O5 Te2 O3 83.94(15) . . ?
O5 Te2 O2 87.78(16) . 4_666 ?
O5 Te2 Li1 140.4(2) . 1_545 ?
O5 Te2 Li1 34.3(2) . 4_676 ?
O4 Te2 Ba1 34.82(12) . . ?
O4 Te2 Ba1 106.52(12) . 3_666 ?
O4 Te2 O5 108.52(17) . . ?
O4 Te2 O3 83.79(16) . . ?
O4 Te2 O2 81.25(16) . 4_666 ?
O4 Te2 Li1 140.2(2) . 4_676 ?
O4 Te2 Li1 34.2(2) . 1_545 ?
O3 Te2 Ba1 42.11(10) . 3_666 ?
O3 Te2 Ba1 52.67(11) . . ?
O3 Te2 O2 159.64(16) . 4_666 ?
O3 Te2 Li1 99.9(2) . 4_676 ?
O3 Te2 Li1 79.6(2) . 1_545 ?
O2 Te2 Ba1 131.00(12) 4_666 3_666 ?
O2 Te2 Ba1 108.63(11) 4_666 . ?
O2 Te2 Li1 95.4(2) 4_666 1_545 ?
O2 Te2 Li1 83.1(2) 4_666 4_676 ?
Li1 Te2 Ba1 53.38(18) 1_545 . ?
Li1 Te2 Ba1 118.38(17) 1_545 3_666 ?
Li1 Te2 Ba1 59.72(17) 4_676 3_666 ?
Li1 Te2 Ba1 121.93(18) 4_676 . ?
Li1 Te2 Li1 174.4(4) 1_545 4_676 ?
Li1 Br1 Ba1 160.4(2) 2_546 3_666 ?
Ba1 O5 Ba1 116.93(13) 4_666 3_666 ?
Te2 O5 Ba1 125.20(18) . 4_666 ?
Te2 O5 Ba1 110.95(15) . 3_666 ?
Te2 O5 Li1 114.2(4) . 4_676 ?
Li1 O5 Ba1 88.3(3) 4_676 4_666 ?
Li1 O5 Ba1 93.6(3) 4_676 3_666 ?
Ba1 O4 Ba1 116.60(13) . 3_656 ?
Te2 O4 Ba1 113.70(16) . 3_656 ?
Te2 O4 Ba1 122.31(17) . . ?
Te2 O4 Li1 114.1(4) . 1_545 ?
Li1 O4 Ba1 88.8(3) 1_545 . ?
Li1 O4 Ba1 94.0(3) 1_545 3_656 ?
Te1 O3 Ba1 103.31(16) . 3_666 ?
Te1 O3 Ba1 113.23(16) . . ?
Te1 O3 Te2 130.8(2) . . ?
Ba1 O3 Ba1 103.43(12) 3_666 . ?
Te2 O3 Ba1 95.57(13) . . ?
Te2 O3 Ba1 107.71(14) . 3_666 ?
Te1 O2 Ba1 106.70(16) . 2 ?
Te1 O2 Te2 136.3(2) . 4_565 ?
Te2 O2 Ba1 111.43(15) 4_565 2 ?
Te1 O1 Ba1 99.70(16) . 2 ?
Te1 O1 Ba1 101.12(16) . 3_666 ?
Te1 O1 Li1 138.2(4) . . ?
Ba1 O1 Ba1 131.21(15) 3_666 2 ?
Li1 O1 Ba1 94.1(3) . 2 ?
Li1 O1 Ba1 98.8(3) . 3_666 ?
Ba1 Li1 Ba1 87.3(2) 1_565 3_666 ?
Ba1 Li1 Ba1 95.4(2) 2 3_666 ?
Ba1 Li1 Ba1 87.1(2) 1_565 2 ?
Te2 Li1 Ba1 159.2(3) 1_565 2 ?
Te2 Li1 Ba1 75.8(2) 1_565 1_565 ?
Te2 Li1 Ba1 159.0(3) 4_575 3_666 ?
Te2 Li1 Ba1 76.6(2) 4_575 1_565 ?
Te2 Li1 Ba1 72.38(18) 1_565 3_666 ?
Te2 Li1 Ba1 70.62(18) 4_575 2 ?
Te2 Li1 Te2 115.6(3) 1_565 4_575 ?
Br1 Li1 Ba1 125.8(3) 2_556 3_666 ?
Br1 Li1 Ba1 127.6(3) 2_556 2 ?
Br1 Li1 Ba1 121.5(3) 2_556 1_565 ?
Br1 Li1 Te2 74.8(2) 2_556 4_575 ?
Br1 Li1 Te2 72.5(2) 2_556 1_565 ?
O5 Li1 Ba1 54.6(3) 4_575 1_565 ?
O5 Li1 Ba1 53.4(2) 4_575 2 ?
O5 Li1 Ba1 127.5(4) 4_575 3_666 ?
O5 Li1 Te2 120.9(4) 4_575 1_565 ?
O5 Li1 Te2 31.49(19) 4_575 4_575 ?
O5 Li1 Br1 105.8(4) 4_575 2_556 ?
O4 Li1 Ba1 54.7(3) 1_565 1_565 ?
O4 Li1 Ba1 127.7(4) 1_565 2 ?
O4 Li1 Ba1 53.8(2) 1_565 3_666 ?
O4 Li1 Te2 122.3(4) 1_565 4_575 ?
O4 Li1 Te2 31.62(19) 1_565 1_565 ?
O4 Li1 Br1 103.9(4) 1_565 2_556 ?
O4 Li1 O5 108.9(5) 1_565 4_575 ?
O1 Li1 Ba1 114.5(5) . 1_565 ?
O1 Li1 Ba1 55.9(3) . 2 ?
O1 Li1 Ba1 51.7(3) . 3_666 ?
O1 Li1 Te2 123.5(4) . 4_575 ?
O1 Li1 Te2 120.9(4) . 1_565 ?
O1 Li1 Br1 123.9(5) . 2_556 ?
O1 Li1 O5 108.6(5) . 4_575 ?
O1 Li1 O4 105.1(5) . 1_565 ?

_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 5.536
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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_wtlibateocl
_database_code_depnum_ccdc_archive 'CCDC 1966822'
loop_
_audit_author_name
_audit_author_address
'Wang Ting'
;ShanXi Normal University
China
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         BaLiTe2O5Cl
_chemical_formula_sum            BaLiTe2O5Cl
_chemical_formula_weight         514.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Li Ba Te O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2242(3)
_cell_length_b                   7.44722(17)
_cell_length_c                   10.3407(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.904(4)
_cell_angle_gamma                90
_cell_volume                     708.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5120
_cell_measurement_theta_min      3.5080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.472
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_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    -38.00  39.00   1.00    1.15    --   23.81 -57.00-180.00   77
  2  ω    -43.00  41.00   1.00    1.15    --   23.81 -57.00 -90.00   84
  3  ω     -3.00  91.00   1.00    1.15    --   23.81  77.00-120.00   94
  4  ω    -43.00  41.00   1.00    1.15    --   23.81 -57.00  90.00   84
  5  ω    -92.00   3.00   1.00    1.15    --  -24.13 -77.00 150.00   95
  6  ω    -92.00   1.00   1.00    1.15    --  -24.13 -77.00 -30.00   93
  7  ω    -89.00  -7.00   1.00    1.15    --  -24.13 -57.00  30.00   82
  8  ω    -41.00  45.00   1.00    1.15    --  -24.13  37.00  37.00   86
  9  ω    -83.00 -48.00   1.00    1.15    --  -24.13 134.00 159.56   35
 10  ω    -80.00 -35.00   1.00    1.15    --  -24.13 129.00 -23.52   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154038000
_diffrn_orient_matrix_UB_12      0.0804169000
_diffrn_orient_matrix_UB_13      0.0274709000
_diffrn_orient_matrix_UB_21      0.0458230000
_diffrn_orient_matrix_UB_22      0.0483716000
_diffrn_orient_matrix_UB_23      -0.0229948000
_diffrn_orient_matrix_UB_31      -0.0600689000
_diffrn_orient_matrix_UB_32      0.0162977000
_diffrn_orient_matrix_UB_33      -0.0673151000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1959
_reflns_number_total             2158
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.01108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0072P)²+0.1914P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0336
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Te1 Te 0.79643(2) 0.07026(3) 0.45813(2) 0.00952(6) Uani 1 1 d . . . . .
Ba1 Ba 0.91783(2) 0.25200(2) 0.83699(2) 0.01294(5) Uani 1 1 d . . . . .
Cl1 Cl 1.11804(9) 0.31608(12) 0.62538(9) 0.02250(18) Uani 1 1 d . . . . .
O5 O 0.9506(2) 0.1115(3) 1.0908(2) 0.0125(4) Uani 1 1 d . . . . .
O4 O 0.6560(2) 0.1160(3) 0.7931(2) 0.0129(4) Uani 1 1 d . . . . .
O1 O 0.6140(2) -0.0413(3) 0.4048(2) 0.0133(4) Uani 1 1 d . . . . .
O3 O 0.7361(2) 0.2764(3) 0.5127(2) 0.0155(5) Uani 1 1 d . . . . .
O2 O 0.8794(2) -0.0287(3) 0.6440(2) 0.0173(5) Uani 1 1 d . . . . .
Li1 Li 0.7549(6) 0.5231(7) 0.5044(6) 0.0155(12) Uani 1 1 d . . . . .
Te2 Te 0.98724(2) 0.25360(2) 1.24975(2) 0.00861(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Ba1 3.7508(3) 4_565 ?
Te1 Ba1 3.8042(3) . ?
Te1 O1 1.891(2) . ?
Te1 O3 1.833(2) . ?
Te1 O2 1.879(2) . ?
Ba1 Cl1 3.6222(10) . ?
Ba1 O5 2.969(2) 3_757 ?
Ba1 O5 2.707(2) . ?
Ba1 O4 2.709(2) . ?
Ba1 O4 2.973(2) 2_656 ?
Ba1 O1 2.816(2) 4_666 ?
Ba1 O1 3.219(2) 2_656 ?
Ba1 O3 2.962(2) 4_666 ?
Ba1 O3 3.048(2) . ?
Ba1 O2 2.797(2) . ?
Ba1 Li1 3.354(6) 2_646 ?
Ba1 Li1 3.698(5) . ?
Cl1 Li1 2.539(6) 3_766 ?
O5 Ba1 2.969(2) 3_757 ?
O5 Li1 2.002(6) 2_646 ?
O5 Te2 1.850(2) . ?
O4 Ba1 2.973(2) 2_646 ?
O4 Li1 2.007(6) 2_646 ?
O4 Te2 1.856(2) 4_565 ?
O1 Ba1 2.816(2) 4_565 ?
O1 Ba1 3.219(2) 2_646 ?
O1 Te2 2.124(2) 2_646 ?
O3 Ba1 2.962(2) 4_565 ?
O3 Li1 1.853(6) . ?
O2 Te2 2.136(2) 3_757 ?
Li1 Ba1 3.723(5) 4_565 ?
Li1 Ba1 3.354(6) 2_656 ?
Li1 Cl1 2.539(6) 3_766 ?
Li1 O5 2.002(6) 2_656 ?
Li1 O4 2.007(6) 2_656 ?
Li1 Te2 3.213(5) 3_767 ?
Li1 Te2 3.209(5) 2_656 ?
Te2 Ba1 4.0079(3) 3_767 ?
Te2 O4 1.856(2) 4_666 ?
Te2 O1 2.124(2) 2_656 ?
Te2 O2 2.136(2) 3_757 ?
Te2 Li1 3.213(5) 3_767 ?
Te2 Li1 3.209(5) 2_646 ?

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
Ba1 Te1 Ba1 92.475(7) 4_565 . ?
O1 Te1 Ba1 107.06(7) . . ?
O1 Te1 Ba1 46.77(6) . 4_565 ?
O3 Te1 Ba1 50.98(7) . 4_565 ?
O3 Te1 Ba1 52.22(7) . . ?
O3 Te1 O1 92.09(10) . . ?
O3 Te1 O2 94.36(10) . . ?
O2 Te1 Ba1 114.76(7) . 4_565 ?
O2 Te1 Ba1 44.59(7) . . ?
O2 Te1 O1 94.19(10) . . ?
Cl1 Ba1 Li1 60.66(9) . . ?
O5 Ba1 Cl1 87.61(5) 3_757 . ?
O5 Ba1 Cl1 140.67(5) . . ?
O5 Ba1 O5 63.47(8) . 3_757 ?
O5 Ba1 O4 133.67(6) . 2_656 ?
O5 Ba1 O4 73.29(6) . . ?
O5 Ba1 O4 160.46(6) 3_757 2_656 ?
O5 Ba1 O1 52.78(6) . 2_656 ?
O5 Ba1 O1 106.36(6) . 4_666 ?
O5 Ba1 O1 115.23(6) 3_757 2_656 ?
O5 Ba1 O3 147.97(6) . . ?
O5 Ba1 O3 74.95(6) . 4_666 ?
O5 Ba1 O3 108.81(6) 3_757 . ?
O5 Ba1 O2 108.80(6) . . ?
O5 Ba1 Li1 72.02(11) 3_757 2_646 ?
O5 Ba1 Li1 134.59(10) 3_757 . ?
O5 Ba1 Li1 36.66(10) . 2_646 ?
O5 Ba1 Li1 158.05(10) . . ?
O4 Ba1 Cl1 136.55(5) . . ?
O4 Ba1 Cl1 72.86(5) 2_656 . ?
O4 Ba1 O5 90.43(6) . 3_757 ?
O4 Ba1 O4 103.19(4) . 2_656 ?
O4 Ba1 O1 150.72(6) . 4_666 ?
O4 Ba1 O1 82.37(6) . 2_656 ?
O4 Ba1 O1 80.89(6) 2_656 2_656 ?
O4 Ba1 O3 75.83(6) . . ?
O4 Ba1 O3 62.33(6) 2_656 . ?
O4 Ba1 O3 144.78(6) . 4_666 ?
O4 Ba1 O2 77.31(7) . . ?
O4 Ba1 Li1 32.78(9) 2_656 . ?
O4 Ba1 Li1 126.93(10) 2_656 2_646 ?
O4 Ba1 Li1 92.16(10) . . ?
O4 Ba1 Li1 36.75(10) . 2_646 ?
O1 Ba1 Cl1 61.35(5) 4_666 . ?
O1 Ba1 Cl1 136.61(4) 2_656 . ?
O1 Ba1 O5 116.09(6) 4_666 3_757 ?
O1 Ba1 O4 55.06(6) 4_666 2_656 ?
O1 Ba1 O1 75.33(7) 4_666 2_656 ?
O1 Ba1 O3 104.69(6) 4_666 . ?
O1 Ba1 O3 55.23(6) 4_666 4_666 ?
O1 Ba1 Li1 64.64(10) 2_656 2_646 ?
O1 Ba1 Li1 110.04(9) 2_656 . ?
O1 Ba1 Li1 78.23(10) 4_666 . ?
O1 Ba1 Li1 137.51(10) 4_666 2_646 ?
O3 Ba1 Cl1 63.96(5) . . ?
O3 Ba1 Cl1 67.69(5) 4_666 . ?
O3 Ba1 O5 61.62(6) 4_666 3_757 ?
O3 Ba1 O4 109.65(6) 4_666 2_656 ?
O3 Ba1 O1 130.57(6) . 2_656 ?
O3 Ba1 O1 90.44(6) 4_666 2_656 ?
O3 Ba1 O3 131.10(8) 4_666 . ?
O3 Ba1 Li1 29.95(9) . . ?
O3 Ba1 Li1 109.64(10) 4_666 2_646 ?
O3 Ba1 Li1 122.50(10) 4_666 . ?
O3 Ba1 Li1 111.74(10) . 2_646 ?
O2 Ba1 Cl1 66.90(5) . . ?
O2 Ba1 O5 53.49(6) . 3_757 ?
O2 Ba1 O4 115.46(6) . 2_656 ?
O2 Ba1 O1 127.76(7) . 4_666 ?
O2 Ba1 O1 156.29(6) . 2_656 ?
O2 Ba1 O3 55.34(6) . . ?
O2 Ba1 O3 99.12(6) . 4_666 ?
O2 Ba1 Li1 83.03(9) . . ?
O2 Ba1 Li1 91.67(11) . 2_646 ?
Li1 Ba1 Cl1 156.90(10) 2_646 . ?
Li1 Ba1 Li1 127.80(7) 2_646 . ?
Li1 Cl1 Ba1 159.41(13) 3_766 . ?
Ba1 O5 Ba1 116.53(8) . 3_757 ?
Li1 O5 Ba1 94.99(17) 2_646 3_757 ?
Li1 O5 Ba1 89.51(17) 2_646 . ?
Te2 O5 Ba1 122.08(10) . . ?
Te2 O5 Ba1 113.86(9) . 3_757 ?
Te2 O5 Li1 112.8(2) . 2_646 ?
Ba1 O4 Ba1 116.98(7) . 2_646 ?
Li1 O4 Ba1 89.37(18) 2_646 . ?
Li1 O4 Ba1 93.87(17) 2_646 2_646 ?
Te2 O4 Ba1 126.24(10) 4_565 . ?
Te2 O4 Ba1 110.03(9) 4_565 2_646 ?
Te2 O4 Li1 112.5(2) 4_565 2_646 ?
Te1 O1 Ba1 103.94(9) . 4_565 ?
Te1 O1 Ba1 114.35(9) . 2_646 ?
Te1 O1 Te2 129.04(11) . 2_646 ?
Ba1 O1 Ba1 104.67(7) 4_565 2_646 ?
Te2 O1 Ba1 107.64(8) 2_646 4_565 ?
Te2 O1 Ba1 95.03(7) 2_646 2_646 ?
Te1 O3 Ba1 100.29(9) . 4_565 ?
Te1 O3 Ba1 99.40(8) . . ?
Te1 O3 Li1 139.5(2) . . ?
Ba1 O3 Ba1 130.46(8) 4_565 . ?
Li1 O3 Ba1 98.68(19) . 4_565 ?
Li1 O3 Ba1 94.83(18) . . ?
Te1 O2 Ba1 107.26(9) . . ?
Te1 O2 Te2 137.31(12) . 3_757 ?
Te2 O2 Ba1 111.09(8) 3_757 . ?
Ba1 Li1 Ba1 94.67(13) . 4_565 ?
Ba1 Li1 Ba1 85.91(13) 2_656 4_565 ?
Ba1 Li1 Ba1 86.69(13) 2_656 . ?
Cl1 Li1 Ba1 121.27(19) 3_766 2_656 ?
Cl1 Li1 Ba1 126.67(18) 3_766 4_565 ?
Cl1 Li1 Ba1 128.52(19) 3_766 . ?
Cl1 Li1 Te2 72.81(13) 3_766 2_656 ?
Cl1 Li1 Te2 75.03(14) 3_766 3_767 ?
O5 Li1 Ba1 53.83(15) 2_656 2_656 ?
O5 Li1 Ba1 52.61(14) 2_656 4_565 ?
O5 Li1 Ba1 125.9(2) 2_656 . ?
O5 Li1 Cl1 104.7(2) 2_656 3_766 ?
O5 Li1 O4 107.5(3) 2_656 2_656 ?
O5 Li1 Te2 32.11(11) 2_656 2_656 ?
O5 Li1 Te2 122.8(2) 2_656 3_767 ?
O4 Li1 Ba1 125.5(2) 2_656 4_565 ?
O4 Li1 Ba1 53.34(14) 2_656 . ?
O4 Li1 Ba1 53.88(15) 2_656 2_656 ?
O4 Li1 Cl1 106.6(2) 2_656 3_766 ?
O4 Li1 Te2 32.26(11) 2_656 3_767 ?
O4 Li1 Te2 120.4(2) 2_656 2_656 ?
O3 Li1 Ba1 113.2(3) . 2_656 ?
O3 Li1 Ba1 55.22(15) . . ?
O3 Li1 Ba1 51.85(15) . 4_565 ?
O3 Li1 Cl1 125.4(3) . 3_766 ?
O3 Li1 O5 103.9(3) . 2_656 ?
O3 Li1 O4 107.6(3) . 2_656 ?
O3 Li1 Te2 122.9(2) . 3_767 ?
O3 Li1 Te2 120.6(2) . 2_656 ?
Te2 Li1 Ba1 157.78(19) 3_767 4_565 ?
Te2 Li1 Ba1 75.27(12) 2_656 2_656 ?
Te2 Li1 Ba1 157.9(2) 2_656 . ?
Te2 Li1 Ba1 71.77(10) 2_656 4_565 ?
Te2 Li1 Ba1 77.02(12) 3_767 2_656 ?
Te2 Li1 Ba1 70.50(10) 3_767 . ?
Te2 Li1 Te2 116.35(16) 2_656 3_767 ?
Ba1 Te2 Ba1 73.264(5) 3_767 . ?
O5 Te2 Ba1 107.56(7) . 3_767 ?
O5 Te2 Ba1 34.90(7) . . ?
O5 Te2 O4 108.67(10) . 4_666 ?
O5 Te2 O1 84.27(9) . 2_656 ?
O5 Te2 O2 81.05(9) . 3_757 ?
O5 Te2 Li1 140.97(13) . 3_767 ?
O5 Te2 Li1 35.12(13) . 2_646 ?
O4 Te2 Ba1 44.18(7) 4_666 3_767 ?
O4 Te2 Ba1 88.40(7) 4_666 . ?
O4 Te2 O1 84.34(9) 4_666 2_656 ?
O4 Te2 O2 88.23(9) 4_666 3_757 ?
O4 Te2 Li1 141.33(13) 4_666 2_646 ?
O4 Te2 Li1 35.25(13) 4_666 3_767 ?
O1 Te2 Ba1 53.12(6) 2_656 . ?
O1 Te2 Ba1 42.03(6) 2_656 3_767 ?
O1 Te2 O2 160.48(9) 2_656 3_757 ?
O1 Te2 Li1 79.66(11) 2_656 2_646 ?
O1 Te2 Li1 100.65(12) 2_656 3_767 ?
O2 Te2 Ba1 108.76(6) 3_757 . ?
O2 Te2 Ba1 132.29(6) 3_757 3_767 ?
O2 Te2 Li1 95.32(12) 3_757 2_646 ?
O2 Te2 Li1 83.12(11) 3_757 3_767 ?
Li1 Te2 Ba1 60.42(10) 3_767 3_767 ?
Li1 Te2 Ba1 53.99(10) 2_646 . ?
Li1 Te2 Ba1 123.12(11) 3_767 . ?
Li1 Te2 Ba1 118.93(10) 2_646 3_767 ?
Li1 Te2 Li1 176.1(2) 2_646 3_767 ?

_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 2.138
_oxdiff_exptl_absorpt_empirical_full_min 0.677
