# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_bc-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2502244'
loop_
_audit_author_name
_audit_author_address
'Suiman Fu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        hexagonal
_chemical_formula_moiety         'Ba Ca2 Co6 O18 Te3'
_chemical_formula_sum            'Ba Ca2 Co6 O18 Te3'
_chemical_formula_weight         1241.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba Ca Co Te O'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   9.4494(4)
_cell_length_b                   9.4494(4)
_cell_length_c                   9.0191(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     697.43(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      30.5330
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    16.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1116
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2994
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.227
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  28.00   0.50    0.14    --   -5.59 -99.00  90.00   74
  2  ω    -18.00   7.00   0.50    0.14    --   -5.59 -99.00 -30.00   50
  3  ω    -10.00  59.00   0.50    0.14    --   -5.59  38.00-163.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0811265000
_diffrn_orient_matrix_UB_12      0.0212679000
_diffrn_orient_matrix_UB_13      0.0189858000
_diffrn_orient_matrix_UB_21      0.0293971000
_diffrn_orient_matrix_UB_22      0.0777738000
_diffrn_orient_matrix_UB_23      -0.0331674000
_diffrn_orient_matrix_UB_31      -0.0082127000
_diffrn_orient_matrix_UB_32      0.0316948000
_diffrn_orient_matrix_UB_33      0.0687461000
_diffrn_oxdiff_ac3_digest_hkl    410b2ec5a3efb97441fc8c173e8a48d763c442
_diffrn_oxdiff_digest_hkl        
;
01fdc3638ece3448c7ec1a10ee76df3a3b6586
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                523
_reflns_number_total             540
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         540
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.284
_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)+(0.0199P)²+9.7463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.000000 1.000000 0.500000 0.0054(3) Uani 1 6 d S T P . .
Te1 Te 0.01335(7) 0.65603(7) 0.250000 0.0023(2) Uani 1 2 d S T P . .
Co1 Co 0.35365(12) 1.00006(11) 0.40884(10) 0.0035(3) Uani 1 1 d . . . . .
Ca1 Ca 0.333333 0.666667 0.5612(2) 0.0032(5) Uani 1 3 d S T P . .
O1 O -0.1144(6) 0.6790(6) 0.4067(5) 0.0069(10) Uani 1 1 d . . . . .
O2 O -0.1289(8) 0.4191(8) 0.250000 0.0048(13) Uani 1 2 d S TU P . .
O3 O 0.1220(6) 0.6097(6) 0.4072(5) 0.0065(10) Uani 1 1 d . U . . .
O4 O 0.1697(8) 0.8889(8) 0.250000 0.0070(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.793(5) . ?
Ba1 O1 2.793(5) 8_456 ?
Ba1 O1 2.793(5) 7_576 ?
Ba1 O1 2.793(5) 9_666 ?
Ba1 O1 2.793(5) 2_675 ?
Ba1 O1 2.793(5) 3_465 ?
Ba1 O4 3.231(5) 9_666 ?
Ba1 O4 3.231(5) . ?
Ba1 O4 3.231(5) 7_576 ?
Ba1 O4 3.231(5) 2_675 ?
Ba1 O4 3.231(5) 8_456 ?
Ba1 O4 3.231(5) 3_465 ?
Te1 Co1 3.0790(9) 5_454 ?
Te1 Co1 3.0790(9) 8_456 ?
Te1 Ca1 3.5971(12) 7_566 ?
Te1 Ca1 3.5971(12) 4_564 ?
Te1 O1 1.940(5) . ?
Te1 O1 1.940(5) 10_556 ?
Te1 O2 1.952(7) . ?
Te1 O3 1.925(5) . ?
Te1 O3 1.925(5) 10_556 ?
Te1 O4 1.943(7) . ?
Co1 Co1 2.8652(17) 10_556 ?
Co1 Ca1 3.3535(13) . ?
Co1 Ca1 3.0699(10) 7_676 ?
Co1 O1 2.090(5) 9_666 ?
Co1 O1 2.123(5) 2_675 ?
Co1 O2 2.161(5) 3_565 ?
Co1 O3 2.145(5) 9_666 ?
Co1 O3 2.097(5) 3_565 ?
Co1 O4 2.086(5) . ?
Ca1 O1 2.877(5) 9_666 ?
Ca1 O1 2.877(5) 8_556 ?
Ca1 O1 2.877(5) 7_566 ?
Ca1 O2 2.392(5) 8_556 ?
Ca1 O2 2.392(5) 9_666 ?
Ca1 O2 2.392(5) 7_566 ?
Ca1 O3 2.266(5) . ?
Ca1 O3 2.266(5) 3_565 ?
Ca1 O3 2.266(5) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O1 180.0 . 7_576 ?
O1 Ba1 O1 68.67(9) 2_675 9_666 ?
O1 Ba1 O1 111.33(9) 2_675 3_465 ?
O1 Ba1 O1 111.33(9) 8_456 9_666 ?
O1 Ba1 O1 68.67(9) 7_576 3_465 ?
O1 Ba1 O1 68.67(9) 8_456 3_465 ?
O1 Ba1 O1 111.33(9) . 2_675 ?
O1 Ba1 O1 68.67(9) . 8_456 ?
O1 Ba1 O1 68.67(9) 7_576 2_675 ?
O1 Ba1 O1 111.33(9) . 3_465 ?
O1 Ba1 O1 180.0 8_456 2_675 ?
O1 Ba1 O1 111.33(9) 7_576 8_456 ?
O1 Ba1 O1 68.67(9) . 9_666 ?
O1 Ba1 O1 111.33(9) 7_576 9_666 ?
O1 Ba1 O1 180.0 9_666 3_465 ?
O1 Ba1 O4 125.29(15) 9_666 3_465 ?
O1 Ba1 O4 118.16(13) 8_456 9_666 ?
O1 Ba1 O4 121.68(15) 7_576 3_465 ?
O1 Ba1 O4 125.29(15) . 7_576 ?
O1 Ba1 O4 125.29(15) 3_465 9_666 ?
O1 Ba1 O4 58.32(15) 8_456 7_576 ?
O1 Ba1 O4 121.68(15) 3_465 8_456 ?
O1 Ba1 O4 118.16(13) 9_666 7_576 ?
O1 Ba1 O4 61.84(13) 2_675 9_666 ?
O1 Ba1 O4 61.84(13) 9_666 . ?
O1 Ba1 O4 118.16(13) 7_576 8_456 ?
O1 Ba1 O4 118.16(13) 3_465 . ?
O1 Ba1 O4 125.29(15) 2_675 8_456 ?
O1 Ba1 O4 121.68(15) . 9_666 ?
O1 Ba1 O4 58.32(15) 7_576 9_666 ?
O1 Ba1 O4 54.71(15) . . ?
O1 Ba1 O4 118.16(13) 2_675 3_465 ?
O1 Ba1 O4 125.29(16) 7_576 . ?
O1 Ba1 O4 125.29(15) 8_456 2_675 ?
O1 Ba1 O4 121.68(15) 8_456 . ?
O1 Ba1 O4 58.32(15) . 3_465 ?
O1 Ba1 O4 61.84(13) . 8_456 ?
O1 Ba1 O4 54.71(15) 3_465 3_465 ?
O1 Ba1 O4 54.71(15) 8_456 8_456 ?
O1 Ba1 O4 54.71(15) 9_666 9_666 ?
O1 Ba1 O4 58.32(15) 9_666 8_456 ?
O1 Ba1 O4 54.71(15) 7_576 7_576 ?
O1 Ba1 O4 61.84(13) 7_576 2_675 ?
O1 Ba1 O4 61.84(13) 8_456 3_465 ?
O1 Ba1 O4 54.71(15) 2_675 2_675 ?
O1 Ba1 O4 121.68(15) 2_675 7_576 ?
O1 Ba1 O4 58.32(15) 3_465 2_675 ?
O1 Ba1 O4 121.68(15) 9_666 2_675 ?
O1 Ba1 O4 118.16(13) . 2_675 ?
O1 Ba1 O4 61.84(13) 3_465 7_576 ?
O1 Ba1 O4 58.32(15) 2_675 . ?
O4 Ba1 O4 103.33(14) . 8_456 ?
O4 Ba1 O4 103.33(14) 9_666 2_675 ?
O4 Ba1 O4 180.0 9_666 3_465 ?
O4 Ba1 O4 76.67(14) . 2_675 ?
O4 Ba1 O4 103.33(14) 7_576 2_675 ?
O4 Ba1 O4 180.0(2) 8_456 2_675 ?
O4 Ba1 O4 76.67(14) 7_576 8_456 ?
O4 Ba1 O4 76.67(14) 9_666 8_456 ?
O4 Ba1 O4 103.33(14) . 9_666 ?
O4 Ba1 O4 76.67(14) 3_465 2_675 ?
O4 Ba1 O4 103.33(14) 3_465 7_576 ?
O4 Ba1 O4 103.33(14) 3_465 8_456 ?
O4 Ba1 O4 76.67(14) 9_666 7_576 ?
O4 Ba1 O4 180.0(4) . 7_576 ?
O4 Ba1 O4 76.67(14) . 3_465 ?
Ba1 Te1 Ba1 68.442(10) . 4_574 ?
Co1 Te1 Ba1 56.260(18) 5_454 4_574 ?
Co1 Te1 Ba1 124.65(2) 5_454 . ?
Co1 Te1 Ba1 124.65(2) 8_456 4_574 ?
Co1 Te1 Ba1 56.260(18) 8_456 . ?
Co1 Te1 Co1 175.82(4) 5_454 8_456 ?
Co1 Te1 Ca1 116.20(4) 8_456 4_564 ?
Co1 Te1 Ca1 59.71(4) 8_456 7_566 ?
Co1 Te1 Ca1 116.20(4) 5_454 7_566 ?
Co1 Te1 Ca1 59.71(4) 5_454 4_564 ?
Ca1 Te1 Ba1 124.67(2) 4_564 . ?
Ca1 Te1 Ba1 124.67(2) 7_566 4_574 ?
Ca1 Te1 Ba1 92.10(2) 4_564 4_574 ?
Ca1 Te1 Ba1 92.10(2) 7_566 . ?
Ca1 Te1 Ca1 56.50(6) 4_564 7_566 ?
O1 Te1 Ba1 92.60(15) . 4_574 ?
O1 Te1 Ba1 39.29(15) 10_556 4_574 ?
O1 Te1 Ba1 92.60(15) 10_556 . ?
O1 Te1 Ba1 39.29(15) . . ?
O1 Te1 Co1 42.00(14) 10_556 5_454 ?
O1 Te1 Co1 42.00(14) . 8_456 ?
O1 Te1 Co1 135.46(14) 10_556 8_456 ?
O1 Te1 Co1 135.46(14) . 5_454 ?
O1 Te1 Ca1 52.85(15) 10_556 4_564 ?
O1 Te1 Ca1 94.91(15) . 4_564 ?
O1 Te1 Ca1 94.91(15) 10_556 7_566 ?
O1 Te1 Ca1 52.85(15) . 7_566 ?
O1 Te1 O1 93.5(3) 10_556 . ?
O1 Te1 O2 91.0(2) 10_556 . ?
O1 Te1 O2 91.0(2) . . ?
O1 Te1 O4 92.1(2) 10_556 . ?
O1 Te1 O4 92.1(2) . . ?
O2 Te1 Ba1 130.32(13) . . ?
O2 Te1 Ba1 130.32(13) . 4_574 ?
O2 Te1 Co1 88.37(2) . 8_456 ?
O2 Te1 Co1 88.37(2) . 5_454 ?
O2 Te1 Ca1 38.25(13) . 4_564 ?
O2 Te1 Ca1 38.25(13) . 7_566 ?
O3 Te1 Ba1 146.63(15) 10_556 . ?
O3 Te1 Ba1 146.63(15) . 4_574 ?
O3 Te1 Ba1 90.40(14) 10_556 4_574 ?
O3 Te1 Ba1 90.40(14) . . ?
O3 Te1 Co1 138.39(15) . 5_454 ?
O3 Te1 Co1 43.61(14) . 8_456 ?
O3 Te1 Co1 43.61(14) 10_556 5_454 ?
O3 Te1 Co1 138.39(14) 10_556 8_456 ?
O3 Te1 Ca1 121.27(15) . 4_564 ?
O3 Te1 Ca1 79.75(15) 10_556 4_564 ?
O3 Te1 Ca1 79.75(15) . 7_566 ?
O3 Te1 Ca1 121.27(15) 10_556 7_566 ?
O3 Te1 O1 174.0(2) . 10_556 ?
O3 Te1 O1 174.0(2) 10_556 . ?
O3 Te1 O1 85.5(2) . . ?
O3 Te1 O1 85.5(2) 10_556 10_556 ?
O3 Te1 O2 83.0(2) 10_556 . ?
O3 Te1 O2 83.0(2) . . ?
O3 Te1 O3 94.8(3) . 10_556 ?
O3 Te1 O4 93.9(2) . . ?
O3 Te1 O4 93.9(2) 10_556 . ?
O4 Te1 Ba1 52.84(15) . . ?
O4 Te1 Ba1 52.84(15) . 4_574 ?
O4 Te1 Co1 91.73(2) . 5_454 ?
O4 Te1 Co1 91.73(2) . 8_456 ?
O4 Te1 Ca1 144.55(12) . 4_564 ?
O4 Te1 Ca1 144.55(12) . 7_566 ?
O4 Te1 O2 175.4(3) . . ?
Te1 Co1 Ba1 75.66(2) 9_666 . ?
Te1 Co1 Ca1 67.85(4) 9_666 . ?
Co1 Co1 Ba1 103.823(15) 10_556 . ?
Co1 Co1 Te1 177.91(2) 10_556 9_666 ?
Co1 Co1 Ca1 114.20(4) 10_556 . ?
Co1 Co1 Ca1 95.04(4) 10_556 7_676 ?
Ca1 Co1 Ba1 107.61(3) . . ?
Ca1 Co1 Ba1 114.62(3) 7_676 . ?
Ca1 Co1 Te1 83.39(5) 7_676 9_666 ?
Ca1 Co1 Ca1 120.06(3) 7_676 . ?
O1 Co1 Ba1 54.19(14) 2_675 . ?
O1 Co1 Ba1 54.22(14) 9_666 . ?
O1 Co1 Te1 88.60(12) 2_675 9_666 ?
O1 Co1 Te1 38.40(13) 9_666 9_666 ?
O1 Co1 Co1 89.47(12) 2_675 10_556 ?
O1 Co1 Co1 142.78(13) 9_666 10_556 ?
O1 Co1 Ca1 120.74(14) 9_666 7_676 ?
O1 Co1 Ca1 64.28(14) 2_675 7_676 ?
O1 Co1 Ca1 58.43(14) 9_666 . ?
O1 Co1 Ca1 154.30(13) 2_675 . ?
O1 Co1 O1 96.8(2) 9_666 2_675 ?
O1 Co1 O2 87.1(2) 2_675 3_565 ?
O1 Co1 O2 167.74(19) 9_666 3_565 ?
O1 Co1 O3 76.54(18) 9_666 9_666 ?
O1 Co1 O3 98.58(19) 9_666 3_565 ?
O1 Co1 O3 84.09(19) 2_675 9_666 ?
O2 Co1 Ba1 135.25(18) 3_565 . ?
O2 Co1 Te1 130.57(12) 3_565 9_666 ?
O2 Co1 Co1 48.48(12) 3_565 10_556 ?
O2 Co1 Ca1 50.88(14) 3_565 7_676 ?
O2 Co1 Ca1 115.73(19) 3_565 . ?
O3 Co1 Ba1 148.80(14) 3_565 . ?
O3 Co1 Ba1 103.48(13) 9_666 . ?
O3 Co1 Te1 38.23(13) 9_666 9_666 ?
O3 Co1 Te1 91.84(13) 3_565 9_666 ?
O3 Co1 Co1 89.58(13) 3_565 10_556 ?
O3 Co1 Co1 140.67(13) 9_666 10_556 ?
O3 Co1 Ca1 91.60(14) 3_565 7_676 ?
O3 Co1 Ca1 47.53(13) 9_666 7_676 ?
O3 Co1 Ca1 41.64(13) 3_565 . ?
O3 Co1 Ca1 83.34(14) 9_666 . ?
O3 Co1 O1 155.7(2) 3_565 2_675 ?
O3 Co1 O2 92.37(18) 9_666 3_565 ?
O3 Co1 O2 74.2(2) 3_565 3_565 ?
O3 Co1 O3 81.3(2) 3_565 9_666 ?
O4 Co1 Ba1 66.38(16) . . ?
O4 Co1 Te1 134.14(14) . 9_666 ?
O4 Co1 Co1 46.62(13) . 10_556 ?
O4 Co1 Ca1 135.21(16) . 7_676 ?
O4 Co1 Ca1 99.60(19) . . ?
O4 Co1 O1 96.62(19) . 9_666 ?
O4 Co1 O1 89.4(2) . 2_675 ?
O4 Co1 O2 95.04(18) . 3_565 ?
O4 Co1 O3 107.4(2) . 3_565 ?
O4 Co1 O3 169.9(2) . 9_666 ?
Co1 Ca1 Co1 119.236(13) 7_676 9_656 ?
Co1 Ca1 Co1 119.236(13) 8_456 9_656 ?
Co1 Ca1 Co1 119.236(13) 8_456 7_676 ?
O1 Ca1 Co1 158.91(11) 9_666 9_656 ?
O1 Ca1 Co1 41.68(10) 8_556 7_676 ?
O1 Ca1 Co1 158.91(11) 8_556 8_456 ?
O1 Ca1 Co1 158.91(11) 7_566 7_676 ?
O1 Ca1 Co1 77.72(10) 8_556 9_656 ?
O1 Ca1 Co1 77.72(10) 9_666 7_676 ?
O1 Ca1 Co1 41.68(10) 7_566 9_656 ?
O1 Ca1 Co1 41.68(10) 9_666 8_456 ?
O1 Ca1 Co1 77.72(10) 7_566 8_456 ?
O1 Ca1 O1 119.00(3) 7_566 8_556 ?
O1 Ca1 O1 119.00(4) 9_666 7_566 ?
O1 Ca1 O1 119.00(4) 9_666 8_556 ?
O2 Ca1 Co1 92.28(17) 7_566 9_656 ?
O2 Ca1 Co1 44.50(13) 7_566 8_456 ?
O2 Ca1 Co1 44.50(13) 9_666 7_676 ?
O2 Ca1 Co1 119.06(16) 9_666 9_656 ?
O2 Ca1 Co1 119.06(16) 8_556 8_456 ?
O2 Ca1 Co1 92.28(17) 9_666 8_456 ?
O2 Ca1 Co1 119.06(16) 7_566 7_676 ?
O2 Ca1 Co1 44.50(13) 8_556 9_656 ?
O2 Ca1 Co1 92.28(17) 8_556 7_676 ?
O2 Ca1 O1 128.75(17) 7_566 8_556 ?
O2 Ca1 O1 128.75(17) 9_666 7_566 ?
O2 Ca1 O1 67.42(19) 7_566 9_666 ?
O2 Ca1 O1 128.75(17) 8_556 9_666 ?
O2 Ca1 O1 67.42(19) 9_666 8_556 ?
O2 Ca1 O1 62.81(19) 7_566 7_566 ?
O2 Ca1 O1 62.81(19) 9_666 9_666 ?
O2 Ca1 O1 62.81(19) 8_556 8_556 ?
O2 Ca1 O1 67.42(19) 8_556 7_566 ?
O2 Ca1 O2 74.94(19) 9_666 7_566 ?
O2 Ca1 O2 74.94(19) 7_566 8_556 ?
O2 Ca1 O2 74.94(19) 9_666 8_556 ?
O3 Ca1 Co1 44.31(12) 3_565 7_676 ?
O3 Ca1 Co1 125.47(13) . 7_676 ?
O3 Ca1 Co1 125.47(13) 3_565 9_656 ?
O3 Ca1 Co1 44.31(12) 2_665 9_656 ?
O3 Ca1 Co1 107.28(13) 2_665 7_676 ?
O3 Ca1 Co1 125.47(13) 2_665 8_456 ?
O3 Ca1 Co1 107.28(13) 3_565 8_456 ?
O3 Ca1 Co1 44.31(12) . 8_456 ?
O3 Ca1 Co1 107.28(13) . 9_656 ?
O3 Ca1 O1 66.32(16) 2_665 7_566 ?
O3 Ca1 O1 66.32(15) 3_565 8_556 ?
O3 Ca1 O1 75.16(16) 2_665 8_556 ?
O3 Ca1 O1 66.32(15) . 9_666 ?
O3 Ca1 O1 147.46(17) 3_565 7_566 ?
O3 Ca1 O1 75.16(16) . 7_566 ?
O3 Ca1 O1 75.16(16) 3_565 9_666 ?
O3 Ca1 O1 147.46(17) . 8_556 ?
O3 Ca1 O1 147.46(17) 2_665 9_666 ?
O3 Ca1 O2 129.0(2) 3_565 8_556 ?
O3 Ca1 O2 83.66(17) 3_565 9_666 ?
O3 Ca1 O2 142.2(2) 2_665 9_666 ?
O3 Ca1 O2 129.0(2) . 9_666 ?
O3 Ca1 O2 129.0(2) 2_665 7_566 ?
O3 Ca1 O2 142.2(2) . 8_556 ?
O3 Ca1 O2 83.66(17) . 7_566 ?
O3 Ca1 O2 83.66(17) 2_665 8_556 ?
O3 Ca1 O2 142.2(2) 3_565 7_566 ?
O3 Ca1 O3 86.31(18) 3_565 2_665 ?
O3 Ca1 O3 86.31(18) . 2_665 ?
O3 Ca1 O3 86.31(18) . 3_565 ?
Ba1 O1 Ca1 150.57(18) . 7_566 ?
Te1 O1 Ba1 114.6(2) . . ?
Te1 O1 Co1 99.6(2) . 8_456 ?
Te1 O1 Co1 131.9(2) . 3_465 ?
Te1 O1 Ca1 94.64(19) . 7_566 ?
Co1 O1 Ba1 88.41(16) 8_456 . ?
Co1 O1 Ba1 87.75(17) 3_465 . ?
Co1 O1 Co1 124.3(2) 8_456 3_465 ?
Co1 O1 Ca1 74.04(15) 3_465 7_566 ?
Co1 O1 Ca1 83.34(16) 8_456 7_566 ?
Te1 O2 Co1 99.5(2) . 2_665 ?
Te1 O2 Co1 99.5(2) . 11_666 ?
Te1 O2 Ca1 111.4(2) . 4_564 ?
Te1 O2 Ca1 111.4(2) . 7_566 ?
Co1 O2 Co1 83.0(2) 2_665 11_666 ?
Co1 O2 Ca1 148.2(3) 2_665 4_564 ?
Co1 O2 Ca1 84.62(9) 11_666 4_564 ?
Co1 O2 Ca1 84.62(9) 2_665 7_566 ?
Co1 O2 Ca1 148.2(3) 11_666 7_566 ?
Ca1 O2 Ca1 90.7(2) 4_564 7_566 ?
Te1 O3 Co1 102.7(2) . 2_665 ?
Te1 O3 Co1 98.2(2) . 8_456 ?
Te1 O3 Ca1 154.8(3) . . ?
Co1 O3 Co1 98.7(2) 2_665 8_456 ?
Co1 O3 Ca1 100.4(2) 2_665 . ?
Co1 O3 Ca1 88.16(17) 8_456 . ?
Ba1 O4 Ba1 88.51(18) 4_574 . ?
Te1 O4 Ba1 98.5(2) . 4_574 ?
Te1 O4 Ba1 98.5(2) . . ?
Te1 O4 Co1 122.7(2) . . ?
Te1 O4 Co1 122.7(2) . 10_556 ?
Co1 O4 Ba1 77.36(11) . . ?
Co1 O4 Ba1 137.7(3) . 4_574 ?
Co1 O4 Ba1 77.36(11) 10_556 4_574 ?
Co1 O4 Ba1 137.7(3) 10_556 . ?
Co1 O4 Co1 86.8(3) . 10_556 ?

_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_bcnt-1-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2502261'
loop_
_audit_author_name
_audit_author_address
'Suiman Fu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        hexagonal
_chemical_formula_moiety         'Ba1 Ca2 Ni6 O18 Te3'
_chemical_formula_sum            'Ba Ca2 Ni6 O18 Te3'
_chemical_formula_weight         1240.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba Ca Ni Te O'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   9.4021(3)
_cell_length_b                   9.4021(3)
_cell_length_c                   8.9010(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     681.43(5)
_cell_formula_units_Z            2.000004
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      2.5020
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    18.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    6.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3970
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  28.00   0.50    0.05    --   -5.51 -99.00-120.00   64
  2  ω    -18.00  38.00   0.50    0.05    --    6.30 -99.00-180.00  112
  3  ω    -13.00  13.00   0.50    0.05    --   -5.51 -99.00  60.00   52
  4  ω    -27.00   9.00   0.50    0.05    --   -5.51 -23.00 157.00   72
  5  ω    -58.00 -32.00   0.50    0.05    --   -5.51 -23.00 157.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064614000
_diffrn_orient_matrix_UB_12      -0.0085273000
_diffrn_orient_matrix_UB_13      -0.0784767000
_diffrn_orient_matrix_UB_21      0.0833775000
_diffrn_orient_matrix_UB_22      0.0215588000
_diffrn_orient_matrix_UB_23      0.0091093000
_diffrn_orient_matrix_UB_31      -0.0244481000
_diffrn_orient_matrix_UB_32      -0.0839711000
_diffrn_orient_matrix_UB_33      0.0103134000
_diffrn_oxdiff_digest_hkl        
;
01ddf14e10625380e1a44ddaf39980dc5f9623
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                536
_reflns_number_total             569
_reflns_odcompleteness_completeness 100.00
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         569
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.182
_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)+(0.0286P)²+0.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.000000 0.000000 0.000000 0.00439(18) Uani 1 6 d S T P . .
Te1 Te 0.36143(5) 0.34178(4) 0.250000 0.00117(16) Uani 1 2 d S T P . .
Ni1 Ni 0.35171(7) -0.00691(7) 0.08953(6) 0.00309(19) Uani 1 1 d . . . . .
Ca1 Ca 0.666667 0.333333 0.56222(18) 0.0062(3) Uani 1 3 d S T P . .
O1 O 0.2094(4) 0.3183(4) 0.0921(3) 0.0035(6) Uani 1 1 d . . . . .
O2 O 0.4570(5) 0.5838(5) 0.250000 0.0037(8) Uani 1 2 d S TU P . .
O3 O 0.5168(3) 0.3921(3) 0.4097(3) 0.0027(6) Uani 1 1 d . U . . .
O4 O 0.2867(5) 0.1101(5) 0.250000 0.0044(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.759(3) . ?
Ba1 O1 2.759(3) 8 ?
Ba1 O1 2.759(3) 7 ?
Ba1 O1 2.759(3) 9 ?
Ba1 O1 2.759(3) 2 ?
Ba1 O1 2.759(3) 3 ?
Ba1 O4 3.240(3) 8 ?
Ba1 O4 3.240(3) 2 ?
Ba1 O4 3.240(3) 9 ?
Ba1 O4 3.240(3) 7 ?
Ba1 O4 3.240(3) 3 ?
Ba1 O4 3.240(3) . ?
Te1 Ni1 3.0241(6) 6 ?
Te1 Ni1 3.0241(6) 9 ?
Te1 Ni1 3.1125(8) 3_665 ?
Te1 Ni1 3.1125(8) 12_666 ?
Te1 Ca1 3.6056(8) 7_666 ?
Te1 Ca1 3.6056(8) 4_664 ?
Te1 O1 1.937(3) . ?
Te1 O1 1.937(3) 10_556 ?
Te1 O2 1.986(4) . ?
Te1 O3 1.921(3) 10_556 ?
Te1 O3 1.921(3) . ?
Te1 O4 1.926(4) . ?
Ni1 Ni1 2.8567(11) 10_556 ?
Ni1 Ca1 2.9963(6) 4_654 ?
Ni1 Ca1 3.3696(8) 10_556 ?
Ni1 O1 2.119(3) 3 ?
Ni1 O1 2.059(3) 8 ?
Ni1 O2 2.089(3) 2_655 ?
Ni1 O3 2.086(3) 5_554 ?
Ni1 O3 2.086(3) 11_656 ?
Ni1 O4 2.073(3) . ?
Ca1 O1 2.888(3) 4_665 ?
Ca1 O1 2.888(3) 5 ?
Ca1 O1 2.888(3) 6_655 ?
Ca1 O2 2.378(3) 7_666 ?
Ca1 O2 2.378(3) 9_656 ?
Ca1 O2 2.378(3) 8_556 ?
Ca1 O3 2.216(3) 2_655 ?
Ca1 O3 2.216(3) 3_665 ?
Ca1 O3 2.216(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O1 180.0 . 7 ?
O1 Ba1 O1 68.44(5) 2 9 ?
O1 Ba1 O1 111.56(5) 2 3 ?
O1 Ba1 O1 111.56(5) 8 9 ?
O1 Ba1 O1 68.44(5) 7 3 ?
O1 Ba1 O1 68.44(5) 8 3 ?
O1 Ba1 O1 111.56(5) . 2 ?
O1 Ba1 O1 68.44(5) . 8 ?
O1 Ba1 O1 68.44(5) 7 2 ?
O1 Ba1 O1 111.56(5) . 3 ?
O1 Ba1 O1 180.0 8 2 ?
O1 Ba1 O1 111.56(5) 7 8 ?
O1 Ba1 O1 68.44(5) . 9 ?
O1 Ba1 O1 111.56(5) 7 9 ?
O1 Ba1 O1 180.00(10) 9 3 ?
O1 Ba1 O4 58.50(9) 3 . ?
O1 Ba1 O4 125.38(8) 8 2 ?
O1 Ba1 O4 125.38(8) 7 . ?
O1 Ba1 O4 119.28(8) 7 9 ?
O1 Ba1 O4 119.28(8) 3 2 ?
O1 Ba1 O4 121.50(9) 2 9 ?
O1 Ba1 O4 125.38(8) . 7 ?
O1 Ba1 O4 125.38(8) 3 9 ?
O1 Ba1 O4 54.62(8) 2 2 ?
O1 Ba1 O4 60.72(8) 7 3 ?
O1 Ba1 O4 121.50(9) 8 3 ?
O1 Ba1 O4 60.72(8) 3 8 ?
O1 Ba1 O4 125.38(8) 9 3 ?
O1 Ba1 O4 58.50(9) . 2 ?
O1 Ba1 O4 121.50(9) 7 2 ?
O1 Ba1 O4 121.50(9) . 8 ?
O1 Ba1 O4 119.28(8) 2 . ?
O1 Ba1 O4 58.50(9) 7 8 ?
O1 Ba1 O4 119.28(8) 8 7 ?
O1 Ba1 O4 54.62(8) 8 8 ?
O1 Ba1 O4 54.62(8) . . ?
O1 Ba1 O4 125.38(8) 2 8 ?
O1 Ba1 O4 60.72(8) . 9 ?
O1 Ba1 O4 58.50(9) 2 3 ?
O1 Ba1 O4 60.72(8) 9 2 ?
O1 Ba1 O4 54.62(8) 3 3 ?
O1 Ba1 O4 58.50(9) 8 9 ?
O1 Ba1 O4 54.62(8) 7 7 ?
O1 Ba1 O4 60.72(8) 8 . ?
O1 Ba1 O4 60.72(8) 2 7 ?
O1 Ba1 O4 54.62(8) 9 9 ?
O1 Ba1 O4 121.50(9) 3 7 ?
O1 Ba1 O4 58.50(9) 9 7 ?
O1 Ba1 O4 121.50(9) 9 . ?
O1 Ba1 O4 119.28(8) . 3 ?
O1 Ba1 O4 119.28(8) 9 8 ?
O4 Ba1 O4 101.98(7) 8 3 ?
O4 Ba1 O4 78.02(7) 8 7 ?
O4 Ba1 O4 101.98(7) 2 9 ?
O4 Ba1 O4 78.02(7) 8 9 ?
O4 Ba1 O4 180.0 . 7 ?
O4 Ba1 O4 78.02(7) 9 7 ?
O4 Ba1 O4 101.98(7) . 9 ?
O4 Ba1 O4 78.02(7) 2 3 ?
O4 Ba1 O4 101.98(7) 8 . ?
O4 Ba1 O4 101.98(7) 2 7 ?
O4 Ba1 O4 78.02(7) 2 . ?
O4 Ba1 O4 78.02(7) . 3 ?
O4 Ba1 O4 180.00(13) 9 3 ?
O4 Ba1 O4 180.00(13) 8 2 ?
O4 Ba1 O4 101.98(7) 3 7 ?
Ni1 Te1 Ni1 175.87(2) 6 9 ?
Ni1 Te1 Ni1 116.513(14) 9 12_666 ?
Ni1 Te1 Ni1 61.913(18) 6 12_666 ?
Ni1 Te1 Ni1 54.63(2) 12_666 3_665 ?
Ni1 Te1 Ni1 116.513(14) 6 3_665 ?
Ni1 Te1 Ni1 61.913(18) 9 3_665 ?
Ni1 Te1 Ca1 79.315(19) 12_666 4_664 ?
Ni1 Te1 Ca1 60.34(2) 6 7_666 ?
Ni1 Te1 Ca1 79.315(19) 3_665 7_666 ?
Ni1 Te1 Ca1 52.348(13) 12_666 7_666 ?
Ni1 Te1 Ca1 115.57(3) 9 7_666 ?
Ni1 Te1 Ca1 52.348(13) 3_665 4_664 ?
Ni1 Te1 Ca1 115.57(3) 6 4_664 ?
Ni1 Te1 Ca1 60.34(2) 9 4_664 ?
Ca1 Te1 Ca1 55.23(5) 7_666 4_664 ?
O1 Te1 Ni1 90.40(8) 10_556 12_666 ?
O1 Te1 Ni1 132.29(9) 10_556 3_665 ?
O1 Te1 Ni1 135.34(9) 10_556 9 ?
O1 Te1 Ni1 135.34(9) . 6 ?
O1 Te1 Ni1 132.29(9) . 12_666 ?
O1 Te1 Ni1 42.36(9) . 9 ?
O1 Te1 Ni1 90.40(8) . 3_665 ?
O1 Te1 Ni1 42.36(9) 10_556 6 ?
O1 Te1 Ca1 94.04(9) 10_556 4_664 ?
O1 Te1 Ca1 94.04(9) . 7_666 ?
O1 Te1 Ca1 52.97(9) . 4_664 ?
O1 Te1 Ca1 52.97(9) 10_556 7_666 ?
O1 Te1 O1 93.03(17) 10_556 . ?
O1 Te1 O2 90.91(12) . . ?
O1 Te1 O2 90.91(12) 10_556 . ?
O2 Te1 Ni1 41.42(8) . 12_666 ?
O2 Te1 Ni1 41.42(8) . 3_665 ?
O2 Te1 Ni1 88.311(11) . 9 ?
O2 Te1 Ni1 88.311(12) . 6 ?
O2 Te1 Ca1 37.98(8) . 7_666 ?
O2 Te1 Ca1 37.98(8) . 4_664 ?
O3 Te1 Ni1 138.55(8) . 9 ?
O3 Te1 Ni1 43.10(8) 10_556 9 ?
O3 Te1 Ni1 43.10(8) . 6 ?
O3 Te1 Ni1 41.00(9) . 12_666 ?
O3 Te1 Ni1 85.69(8) 10_556 12_666 ?
O3 Te1 Ni1 138.55(8) 10_556 6 ?
O3 Te1 Ni1 41.00(9) 10_556 3_665 ?
O3 Te1 Ni1 85.69(8) . 3_665 ?
O3 Te1 Ca1 120.23(9) 10_556 7_666 ?
O3 Te1 Ca1 79.46(9) . 7_666 ?
O3 Te1 Ca1 79.46(9) 10_556 4_664 ?
O3 Te1 Ca1 120.23(9) . 4_664 ?
O3 Te1 O1 85.30(12) 10_556 . ?
O3 Te1 O1 172.93(12) . . ?
O3 Te1 O1 85.30(12) . 10_556 ?
O3 Te1 O1 172.93(12) 10_556 10_556 ?
O3 Te1 O2 82.25(12) 10_556 . ?
O3 Te1 O2 82.25(12) . . ?
O3 Te1 O3 95.52(17) 10_556 . ?
O3 Te1 O4 94.65(12) . . ?
O3 Te1 O4 94.65(12) 10_556 . ?
O4 Te1 Ni1 91.779(11) . 9 ?
O4 Te1 Ni1 135.14(9) . 12_666 ?
O4 Te1 Ni1 135.14(9) . 3_665 ?
O4 Te1 Ni1 91.779(11) . 6 ?
O4 Te1 Ca1 144.93(7) . 4_664 ?
O4 Te1 Ca1 144.93(7) . 7_666 ?
O4 Te1 O1 92.28(12) . . ?
O4 Te1 O1 92.28(12) . 10_556 ?
O4 Te1 O2 175.36(16) . . ?
Te1 Ni1 Ba1 165.20(2) 2_655 . ?
Te1 Ni1 Ba1 75.986(13) 8 . ?
Te1 Ni1 Te1 118.087(18) 8 2_655 ?
Te1 Ni1 Ca1 76.64(2) 2_655 10_556 ?
Te1 Ni1 Ca1 68.41(3) 8 10_556 ?
Ni1 Ni1 Ba1 103.420(10) 10_556 . ?
Ni1 Ni1 Te1 62.684(11) 10_556 2_655 ?
Ni1 Ni1 Te1 177.934(12) 10_556 8 ?
Ni1 Ni1 Ca1 113.63(3) 10_556 10_556 ?
Ni1 Ni1 Ca1 94.65(3) 10_556 4_654 ?
Ca1 Ni1 Ba1 115.958(19) 4_654 . ?
Ca1 Ni1 Ba1 106.648(19) 10_556 . ?
Ca1 Ni1 Te1 83.89(3) 4_654 8 ?
Ca1 Ni1 Te1 72.32(2) 4_654 2_655 ?
Ca1 Ni1 Ca1 120.87(2) 4_654 10_556 ?
O1 Ni1 Ba1 53.44(8) 3 . ?
O1 Ni1 Ba1 53.46(8) 8 . ?
O1 Ni1 Te1 134.26(8) 8 2_655 ?
O1 Ni1 Te1 39.33(8) 8 8 ?
O1 Ni1 Te1 127.27(8) 3 2_655 ?
O1 Ni1 Te1 88.69(8) 3 8 ?
O1 Ni1 Ni1 89.38(8) 3 10_556 ?
O1 Ni1 Ni1 141.73(8) 8 10_556 ?
O1 Ni1 Ca1 58.49(8) 8 10_556 ?
O1 Ni1 Ca1 122.14(9) 8 4_654 ?
O1 Ni1 Ca1 66.19(8) 3 4_654 ?
O1 Ni1 Ca1 153.88(8) 3 10_556 ?
O1 Ni1 O1 95.90(14) 8 3 ?
O1 Ni1 O2 169.93(12) 8 2_655 ?
O1 Ni1 O3 97.18(11) 8 11_656 ?
O1 Ni1 O3 78.17(11) 8 5_554 ?
O1 Ni1 O4 95.56(12) 8 . ?
O2 Ni1 Ba1 135.32(10) 2_655 . ?
O2 Ni1 Te1 38.98(10) 2_655 2_655 ?
O2 Ni1 Te1 132.35(8) 2_655 8 ?
O2 Ni1 Ni1 46.85(7) 2_655 10_556 ?
O2 Ni1 Ca1 115.61(10) 2_655 10_556 ?
O2 Ni1 Ca1 52.13(9) 2_655 4_654 ?
O2 Ni1 O1 88.89(13) 2_655 3 ?
O3 Ni1 Ba1 105.34(8) 5_554 . ?
O3 Ni1 Ba1 145.76(8) 11_656 . ?
O3 Ni1 Te1 89.29(8) 5_554 2_655 ?
O3 Ni1 Te1 91.73(8) 11_656 8 ?
O3 Ni1 Te1 37.15(8) 11_656 2_655 ?
O3 Ni1 Te1 38.98(8) 5_554 8 ?
O3 Ni1 Ni1 140.09(8) 5_554 10_556 ?
O3 Ni1 Ni1 89.82(8) 11_656 10_556 ?
O3 Ni1 Ca1 83.67(8) 5_554 10_556 ?
O3 Ni1 Ca1 47.66(8) 5_554 4_654 ?
O3 Ni1 Ca1 93.79(8) 11_656 4_654 ?
O3 Ni1 Ca1 39.84(8) 11_656 10_556 ?
O3 Ni1 O1 159.82(11) 11_656 3 ?
O3 Ni1 O1 86.08(11) 5_554 3 ?
O3 Ni1 O2 75.98(13) 11_656 2_655 ?
O3 Ni1 O2 93.38(11) 5_554 2_655 ?
O3 Ni1 O3 81.65(12) 5_554 11_656 ?
O4 Ni1 Ba1 66.88(9) . . ?
O4 Ni1 Te1 98.52(9) . 2_655 ?
O4 Ni1 Te1 134.28(8) . 8 ?
O4 Ni1 Ni1 46.44(8) . 10_556 ?
O4 Ni1 Ca1 97.17(11) . 10_556 ?
O4 Ni1 Ca1 135.91(9) . 4_654 ?
O4 Ni1 O1 89.88(14) . 3 ?
O4 Ni1 O2 93.29(11) . 2_655 ?
O4 Ni1 O3 104.04(14) . 11_656 ?
O4 Ni1 O3 172.13(12) . 5_554 ?
Ni1 Ca1 Ni1 119.349(9) 4_655 5_665 ?
Ni1 Ca1 Ni1 119.349(9) 5_665 6 ?
Ni1 Ca1 Ni1 119.349(9) 4_655 6 ?
O1 Ca1 Ni1 159.74(7) 6_655 6 ?
O1 Ca1 Ni1 77.33(6) 5 4_655 ?
O1 Ca1 Ni1 42.16(6) 6_655 4_655 ?
O1 Ca1 Ni1 42.16(6) 4_665 5_665 ?
O1 Ca1 Ni1 77.33(6) 6_655 5_665 ?
O1 Ca1 Ni1 42.16(6) 5 6 ?
O1 Ca1 Ni1 159.74(7) 4_665 4_655 ?
O1 Ca1 Ni1 159.74(7) 5 5_665 ?
O1 Ca1 Ni1 77.33(6) 4_665 6 ?
O1 Ca1 O1 119.16(2) 6_655 5 ?
O1 Ca1 O1 119.16(2) 5 4_665 ?
O1 Ca1 O1 119.16(2) 6_655 4_665 ?
O2 Ca1 Ni1 93.36(10) 8_556 6 ?
O2 Ca1 Ni1 93.36(10) 9_656 4_655 ?
O2 Ca1 Ni1 43.88(8) 9_656 5_665 ?
O2 Ca1 Ni1 43.89(8) 8_556 4_655 ?
O2 Ca1 Ni1 43.88(8) 7_666 6 ?
O2 Ca1 Ni1 119.41(9) 8_556 5_665 ?
O2 Ca1 Ni1 93.36(10) 7_666 5_665 ?
O2 Ca1 Ni1 119.41(9) 9_656 6 ?
O2 Ca1 Ni1 119.41(9) 7_666 4_655 ?
O2 Ca1 O1 63.26(11) 8_556 5 ?
O2 Ca1 O1 67.23(11) 7_666 5 ?
O2 Ca1 O1 130.00(11) 8_556 4_665 ?
O2 Ca1 O1 67.23(11) 9_656 4_665 ?
O2 Ca1 O1 63.26(11) 9_656 6_655 ?
O2 Ca1 O1 67.23(11) 8_556 6_655 ?
O2 Ca1 O1 63.26(11) 7_666 4_665 ?
O2 Ca1 O1 130.00(11) 9_656 5 ?
O2 Ca1 O1 130.00(11) 7_666 6_655 ?
O2 Ca1 O2 76.07(11) 9_656 7_666 ?
O2 Ca1 O2 76.07(11) 8_556 7_666 ?
O2 Ca1 O2 76.07(11) 8_556 9_656 ?
O3 Ca1 Ni1 106.28(8) 3_665 4_655 ?
O3 Ca1 Ni1 44.10(7) . 6 ?
O3 Ca1 Ni1 106.28(8) . 5_665 ?
O3 Ca1 Ni1 125.93(8) . 4_655 ?
O3 Ca1 Ni1 44.10(7) 2_655 4_655 ?
O3 Ca1 Ni1 125.93(8) 2_655 5_665 ?
O3 Ca1 Ni1 44.10(7) 3_665 5_665 ?
O3 Ca1 Ni1 106.28(8) 2_655 6 ?
O3 Ca1 Ni1 125.93(8) 3_665 6 ?
O3 Ca1 O1 147.24(11) 3_665 5 ?
O3 Ca1 O1 147.24(11) 2_655 4_665 ?
O3 Ca1 O1 147.24(11) . 6_655 ?
O3 Ca1 O1 73.74(9) 3_665 6_655 ?
O3 Ca1 O1 73.74(9) 2_655 5 ?
O3 Ca1 O1 66.94(9) . 5 ?
O3 Ca1 O1 66.94(9) 2_655 6_655 ?
O3 Ca1 O1 73.74(9) . 4_665 ?
O3 Ca1 O1 66.94(9) 3_665 4_665 ?
O3 Ca1 O2 140.70(11) 3_665 8_556 ?
O3 Ca1 O2 140.70(11) 2_655 7_666 ?
O3 Ca1 O2 130.12(11) . 8_556 ?
O3 Ca1 O2 82.70(10) . 7_666 ?
O3 Ca1 O2 130.12(11) 2_655 9_656 ?
O3 Ca1 O2 82.70(10) 3_665 9_656 ?
O3 Ca1 O2 130.12(11) 3_665 7_666 ?
O3 Ca1 O2 140.70(11) . 9_656 ?
O3 Ca1 O2 82.70(10) 2_655 8_556 ?
O3 Ca1 O3 86.40(12) 2_655 3_665 ?
O3 Ca1 O3 86.40(12) . 2_655 ?
O3 Ca1 O3 86.40(12) . 3_665 ?
Ba1 O1 Ca1 150.14(12) . 4_664 ?
Te1 O1 Ba1 115.15(12) . . ?
Te1 O1 Ni1 98.31(13) . 9 ?
Te1 O1 Ni1 131.71(15) . 2 ?
Te1 O1 Ca1 94.65(11) . 4_664 ?
Ni1 O1 Ba1 89.68(10) 9 . ?
Ni1 O1 Ba1 88.47(10) 2 . ?
Ni1 O1 Ni1 124.66(14) 9 2 ?
Ni1 O1 Ca1 84.07(10) 9 4_664 ?
Ni1 O1 Ca1 71.65(8) 2 4_664 ?
Te1 O2 Ni1 99.60(14) . 3_665 ?
Te1 O2 Ni1 99.60(14) . 12_666 ?
Te1 O2 Ca1 111.11(13) . 7_666 ?
Te1 O2 Ca1 111.11(13) . 4_664 ?
Ni1 O2 Ni1 86.30(15) 12_666 3_665 ?
Ni1 O2 Ca1 148.91(19) 12_666 4_664 ?
Ni1 O2 Ca1 148.91(19) 3_665 7_666 ?
Ni1 O2 Ca1 83.98(5) 12_666 7_666 ?
Ni1 O2 Ca1 83.98(5) 3_665 4_664 ?
Ca1 O2 Ca1 89.29(14) 4_664 7_666 ?
Te1 O3 Ni1 101.85(13) . 12_666 ?
Te1 O3 Ni1 97.92(12) . 6 ?
Te1 O3 Ca1 153.15(16) . . ?
Ni1 O3 Ni1 98.35(12) 6 12_666 ?
Ni1 O3 Ca1 103.07(12) 12_666 . ?
Ni1 O3 Ca1 88.23(11) 6 . ?
Ba1 O4 Ba1 86.76(10) . 4 ?
Te1 O4 Ba1 97.83(11) . . ?
Te1 O4 Ba1 97.83(11) . 4 ?
Te1 O4 Ni1 124.23(13) . 10_556 ?
Te1 O4 Ni1 124.23(13) . . ?
Ni1 O4 Ba1 77.07(6) 10_556 4 ?
Ni1 O4 Ba1 136.29(16) 10_556 . ?
Ni1 O4 Ba1 77.07(6) . . ?
Ni1 O4 Ba1 136.29(16) . 4 ?
Ni1 O4 Ni1 87.11(15) 10_556 . ?

_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.856
