# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdcu3-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2370923'
loop_
_audit_author_name
_audit_author_address
'Guozhao Wang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cu3 O8 Te2'
_chemical_formula_sum            'Cd Cu3 O8 Te2'
_chemical_formula_weight         686.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd Cu Te O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   6.4227(12)
_cell_length_b                   6.4227(12)
_cell_length_c                   16.340(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     583.8(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    503
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3050
_cell_measurement_theta_min      3.7160
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    18.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32361
_exptl_absorpt_correction_type   gaussian
_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            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            737
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.471
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  39.00   0.50    0.05    --    6.37 -99.00  60.00  112
  2  ω     21.00  47.00   0.50    0.05    --    6.37  17.00-157.00   52
  3  ω     52.00  81.00   0.50    0.05    --    6.37  17.00-157.00   58
;
_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      0.1029606000
_diffrn_orient_matrix_UB_12      0.1165480000
_diffrn_orient_matrix_UB_13      -0.0007653000
_diffrn_orient_matrix_UB_21      0.0131446000
_diffrn_orient_matrix_UB_22      -0.0123068000
_diffrn_orient_matrix_UB_23      -0.0425742000
_diffrn_orient_matrix_UB_31      -0.0740873000
_diffrn_orient_matrix_UB_32      0.0500401000
_diffrn_orient_matrix_UB_33      -0.0086256000
_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                195
_reflns_number_total             214
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.415
_refine_ls_extinction_coef       0.0030(4)
_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   1.161
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         214
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.146
_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)+50.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0756
_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
2. Others
 Fixed Sof: O2(0.5)
;
_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 0.333333 0.666667 0.50377(7) 0.0042(4) Uani 1 6 d S T P . .
Cd1 Cd 0.333333 0.666667 0.166667 0.0049(5) Uani 1 12 d S T P . .
Cu1 Cu 0.166667 0.333333 0.333333 0.0048(5) Uani 1 4 d S T P . .
O1 O 0.333333 0.666667 0.3033(8) 0.006(3) Uani 1 6 d S T P . .
O2 O 0.0975(19) 0.403(2) 0.4430(6) 0.007(2) Uani 0.5 1 d . U 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
Te1 O2 1.892(11) 24_565 ?
Te1 O2 1.892(11) . ?
Te1 O2 1.892(11) 22_665 ?
Te1 O2 1.892(11) 2_665 ?
Te1 O2 1.892(11) 23 ?
Te1 O2 1.892(11) 3_565 ?
Cd1 O1 2.233(13) . ?
Cd1 O1 2.233(13) 25_565 ?
Cd1 O2 2.518(11) 34_554 ?
Cd1 O2 2.518(11) 32 ?
Cd1 O2 2.518(11) 17 ?
Cd1 O2 2.518(11) 13_554 ?
Cd1 O2 2.518(11) 14_554 ?
Cd1 O2 2.518(11) 31 ?
Cd1 O2 2.518(11) 18 ?
Cd1 O2 2.518(11) 33 ?
Cd1 O2 2.518(11) 35_554 ?
Cd1 O2 2.518(11) 16 ?
Cu1 O1 1.918(3) . ?
Cu1 O1 1.918(3) 31 ?
Cu1 O2 1.952(10) 17 ?
Cu1 O2 1.952(10) 31 ?
Cu1 O2 1.952(10) 23 ?
Cu1 O2 1.952(10) . ?
O2 O2 1.34(2) 23 ?

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
O2 Te1 O2 41.4(7) 24_565 3_565 ?
O2 Te1 O2 41.4(6) . 23 ?
O2 Te1 O2 95.0(4) . 2_665 ?
O2 Te1 O2 95.0(4) 22_665 23 ?
O2 Te1 O2 95.0(4) 3_565 2_665 ?
O2 Te1 O2 41.4(6) 22_665 2_665 ?
O2 Te1 O2 115.9(6) 3_565 23 ?
O2 Te1 O2 95.0(4) 24_565 22_665 ?
O2 Te1 O2 95.0(4) 3_565 . ?
O2 Te1 O2 115.9(6) 24_565 2_665 ?
O2 Te1 O2 115.9(6) 22_665 . ?
O2 Te1 O2 59.3(7) 3_565 22_665 ?
O2 Te1 O2 95.0(4) 24_565 23 ?
O2 Te1 O2 59.3(7) 23 2_665 ?
O2 Te1 O2 59.3(7) 24_565 . ?
O1 Cd1 O1 180.0 . 25_565 ?
O1 Cd1 O2 111.7(2) . 35_554 ?
O1 Cd1 O2 68.3(2) 25_565 34_554 ?
O1 Cd1 O2 68.3(2) . 31 ?
O1 Cd1 O2 111.7(2) 25_565 18 ?
O1 Cd1 O2 68.3(2) . 16 ?
O1 Cd1 O2 111.7(2) 25_565 16 ?
O1 Cd1 O2 111.7(2) . 14_554 ?
O1 Cd1 O2 68.3(2) 25_565 35_554 ?
O1 Cd1 O2 68.3(2) . 32 ?
O1 Cd1 O2 111.7(2) . 13_554 ?
O1 Cd1 O2 111.7(2) 25_565 32 ?
O1 Cd1 O2 68.3(2) . 33 ?
O1 Cd1 O2 68.3(2) . 17 ?
O1 Cd1 O2 111.7(2) 25_565 31 ?
O1 Cd1 O2 111.7(2) 25_565 17 ?
O1 Cd1 O2 111.7(2) 25_565 33 ?
O1 Cd1 O2 68.3(2) . 18 ?
O1 Cd1 O2 68.3(2) 25_565 14_554 ?
O1 Cd1 O2 111.7(2) . 34_554 ?
O1 Cd1 O2 68.3(2) 25_565 13_554 ?
O2 Cd1 O2 107.2(2) 32 31 ?
O2 Cd1 O2 107.2(2) 33 32 ?
O2 Cd1 O2 107.2(2) 17 16 ?
O2 Cd1 O2 30.8(5) 17 31 ?
O2 Cd1 O2 129.3(5) 33 16 ?
O2 Cd1 O2 50.7(5) 18 13_554 ?
O2 Cd1 O2 100.6(5) 13_554 16 ?
O2 Cd1 O2 72.8(2) 33 13_554 ?
O2 Cd1 O2 107.2(2) 18 16 ?
O2 Cd1 O2 100.6(5) 34_554 31 ?
O2 Cd1 O2 30.8(5) 32 16 ?
O2 Cd1 O2 30.8(5) 13_554 35_554 ?
O2 Cd1 O2 180.0 34_554 16 ?
O2 Cd1 O2 50.7(5) 17 14_554 ?
O2 Cd1 O2 129.3(5) 32 17 ?
O2 Cd1 O2 149.2(5) 31 35_554 ?
O2 Cd1 O2 107.2(2) 33 31 ?
O2 Cd1 O2 100.6(5) 33 35_554 ?
O2 Cd1 O2 180.0 13_554 31 ?
O2 Cd1 O2 72.8(2) 32 13_554 ?
O2 Cd1 O2 30.8(5) 18 33 ?
O2 Cd1 O2 79.4(5) 16 31 ?
O2 Cd1 O2 100.6(5) 18 14_554 ?
O2 Cd1 O2 149.2(5) 17 13_554 ?
O2 Cd1 O2 180.0 32 14_554 ?
O2 Cd1 O2 72.8(2) 33 14_554 ?
O2 Cd1 O2 30.8(5) 34_554 14_554 ?
O2 Cd1 O2 79.4(5) 34_554 13_554 ?
O2 Cd1 O2 149.2(5) 16 14_554 ?
O2 Cd1 O2 107.2(2) 13_554 14_554 ?
O2 Cd1 O2 50.7(5) 33 34_554 ?
O2 Cd1 O2 107.2(2) 18 17 ?
O2 Cd1 O2 72.8(2) 18 35_554 ?
O2 Cd1 O2 149.2(5) 32 34_554 ?
O2 Cd1 O2 50.7(5) 32 35_554 ?
O2 Cd1 O2 180.0 17 35_554 ?
O2 Cd1 O2 72.8(2) 17 34_554 ?
O2 Cd1 O2 79.4(5) 18 32 ?
O2 Cd1 O2 72.8(2) 16 35_554 ?
O2 Cd1 O2 72.8(2) 31 14_554 ?
O2 Cd1 O2 129.3(5) 14_554 35_554 ?
O2 Cd1 O2 72.8(2) 18 34_554 ?
O2 Cd1 O2 129.3(5) 18 31 ?
O2 Cd1 O2 107.2(2) 34_554 35_554 ?
O2 Cd1 O2 79.4(5) 33 17 ?
O1 Cu1 O1 180.0 . 31 ?
O1 Cu1 O2 87.6(5) 31 . ?
O1 Cu1 O2 87.6(5) . 17 ?
O1 Cu1 O2 92.4(5) 31 17 ?
O1 Cu1 O2 92.4(5) 31 31 ?
O1 Cu1 O2 92.4(5) . 23 ?
O1 Cu1 O2 92.4(5) . . ?
O1 Cu1 O2 87.6(5) . 31 ?
O1 Cu1 O2 87.6(5) 31 23 ?
O2 Cu1 O2 140.0(6) 17 . ?
O2 Cu1 O2 180.0 17 23 ?
O2 Cu1 O2 40.0(6) . 23 ?
O2 Cu1 O2 180.0 31 . ?
O2 Cu1 O2 140.0(6) 31 23 ?
O2 Cu1 O2 40.0(6) 31 17 ?
Cu1 O1 Cd1 104.8(4) 3_565 . ?
Cu1 O1 Cd1 104.8(4) . . ?
Cu1 O1 Cd1 104.8(4) 2_665 . ?
Cu1 O1 Cu1 113.7(3) 3_565 . ?
Cu1 O1 Cu1 113.7(3) 3_565 2_665 ?
Cu1 O1 Cu1 113.7(3) . 2_665 ?
Te1 O2 Cd1 113.7(5) . 7_445 ?
Te1 O2 Cu1 121.0(6) . . ?
Cu1 O2 Cd1 94.1(4) . 7_445 ?
O2 O2 Te1 69.3(3) 23 . ?
O2 O2 Cd1 74.6(2) 23 7_445 ?
O2 O2 Cu1 70.0(3) 23 . ?

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
O2 Te1 O2 Cd1 90.4(7) 2_665 . . 7_445 ?
O2 Te1 O2 Cd1 -174.1(5) 3_565 . . 7_445 ?
O2 Te1 O2 Cd1 127.8(4) 22_665 . . 7_445 ?
O2 Te1 O2 Cd1 -152.4(3) 24_565 . . 7_445 ?
O2 Te1 O2 Cd1 61.6(5) 23 . . 7_445 ?
O2 Te1 O2 Cu1 96.8(6) 24_565 . . . ?
O2 Te1 O2 Cu1 -20.4(6) 2_665 . . . ?
O2 Te1 O2 Cu1 16.9(11) 22_665 . . . ?
O2 Te1 O2 Cu1 -49.2(6) 23 . . . ?
O2 Te1 O2 Cu1 75.1(3) 3_565 . . . ?
O2 Te1 O2 O2 66.2(5) 22_665 . . 23 ?
O2 Te1 O2 O2 124.3(4) 3_565 . . 23 ?
O2 Te1 O2 O2 28.8(3) 2_665 . . 23 ?
O2 Te1 O2 O2 146.0(3) 24_565 . . 23 ?

_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 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.441
####################################################################### 
# 
# 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_cacu3-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2371102'
loop_
_audit_author_name
_audit_author_address
'Guozhao Wang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca1 Cu3 O8 Te2'
_chemical_formula_sum            'Ca Cu3 O8 Te2'
_chemical_formula_weight         613.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ca Cu Te O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   6.4391(3)
_cell_length_b                   6.4391(3)
_cell_length_c                   16.7324(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     600.81(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    113(5)
_cell_measurement_theta_max      30.5740
_cell_measurement_theta_min      3.6350
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    15.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58813
_exptl_absorpt_correction_type   gaussian
_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            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1766
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.649
_diffrn_reflns_theta_min         3.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  23.00   0.50    0.05    --   -5.61 -99.00-120.00   80
  2  ω    -15.00  25.00   0.50    0.05    --   -5.61 -99.00 -90.00   80
  3  ω    -59.00  21.00   0.50    0.05    --    6.47 -62.00  50.00  160
  4  ω    -17.00  11.00   0.50    0.05    --   -5.61 -85.00 179.00   56
  5  ω    -75.00  -3.00   0.50    0.05    --   -5.61 -38.00 120.00  144
;
_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      -0.0580191000
_diffrn_orient_matrix_UB_12      -0.0681221000
_diffrn_orient_matrix_UB_13      0.0345874000
_diffrn_orient_matrix_UB_21      -0.0967209000
_diffrn_orient_matrix_UB_22      0.0212635000
_diffrn_orient_matrix_UB_23      -0.0063594000
_diffrn_orient_matrix_UB_31      -0.0588655000
_diffrn_orient_matrix_UB_32      -0.1053234000
_diffrn_orient_matrix_UB_33      -0.0236444000
_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                222
_reflns_number_total             225
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       0.0010(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   1.296
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.296
_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)+(0.0182P)²+36.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O2(0.5)
;
_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 0.333333 0.666667 0.50084(5) 0.0072(3) Uani 1 6 d S T P . .
Cu1 Cu 0.166667 0.333333 0.333333 0.0100(4) Uani 1 4 d S T P . .
Ca1 Ca 0.000000 0.000000 0.500000 0.0107(8) Uani 1 12 d S T P . .
O1 O 0.000000 0.000000 0.3605(6) 0.008(2) Uani 1 6 d S T P . .
O2 O 0.1018(16) 0.3937(15) 0.4448(4) 0.0100(16) Uani 0.5 1 d . . 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
Te1 Ca1 3.71764(18) 1_565 ?
Te1 Ca1 3.71764(18) 1_665 ?
Te1 Ca1 3.71764(17) . ?
Te1 O2 1.890(8) 2_665 ?
Te1 O2 1.890(8) 22_665 ?
Te1 O2 1.890(8) 3_565 ?
Te1 O2 1.890(8) 24_565 ?
Te1 O2 1.890(8) 23 ?
Te1 O2 1.890(8) . ?
Cu1 Ca1 3.35147(12) 13_554 ?
Cu1 Ca1 3.35145(12) . ?
Cu1 O1 1.913(2) 31 ?
Cu1 O1 1.913(2) . ?
Cu1 O2 1.991(8) . ?
Cu1 O2 1.991(8) 23 ?
Cu1 O2 1.991(8) 31 ?
Cu1 O2 1.991(8) 17 ?
Ca1 O1 2.335(10) 19_556 ?
Ca1 O1 2.335(10) . ?
Ca1 O2 2.460(8) 21_556 ?
Ca1 O2 2.460(8) 6_556 ?
Ca1 O2 2.460(8) 20_556 ?
Ca1 O2 2.460(8) 5_556 ?
Ca1 O2 2.460(8) 22 ?
Ca1 O2 2.460(8) 2 ?
Ca1 O2 2.460(8) 3 ?
Ca1 O2 2.460(8) 4_556 ?
Ca1 O2 2.460(8) 24 ?
Ca1 O2 2.460(8) 23 ?
O2 O2 1.224(18) 23 ?

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
Ca1 Te1 Ca1 120.0 1_565 1_665 ?
Ca1 Te1 Ca1 120.0 1_565 . ?
Ca1 Te1 Ca1 120.0 . 1_665 ?
O2 Te1 Ca1 132.9(3) 24_565 1_665 ?
O2 Te1 Ca1 36.2(2) . . ?
O2 Te1 Ca1 132.9(3) . 1_665 ?
O2 Te1 Ca1 36.2(2) 22_665 1_665 ?
O2 Te1 Ca1 96.9(3) 2_665 . ?
O2 Te1 Ca1 96.9(3) . 1_565 ?
O2 Te1 Ca1 96.9(3) 3_565 1_665 ?
O2 Te1 Ca1 132.9(3) 23 1_565 ?
O2 Te1 Ca1 36.2(2) 3_565 1_565 ?
O2 Te1 Ca1 96.9(3) 24_565 . ?
O2 Te1 Ca1 36.2(3) 2_665 1_665 ?
O2 Te1 Ca1 132.9(3) 3_565 . ?
O2 Te1 Ca1 96.9(3) 22_665 1_565 ?
O2 Te1 Ca1 132.9(3) 22_665 . ?
O2 Te1 Ca1 36.2(2) 24_565 1_565 ?
O2 Te1 Ca1 36.2(3) 23 . ?
O2 Te1 Ca1 132.9(3) 2_665 1_565 ?
O2 Te1 Ca1 96.9(3) 23 1_665 ?
O2 Te1 O2 118.5(5) 24_565 2_665 ?
O2 Te1 O2 37.8(5) 24_565 3_565 ?
O2 Te1 O2 118.5(5) 22_665 . ?
O2 Te1 O2 97.5(3) 2_665 . ?
O2 Te1 O2 97.5(3) 3_565 . ?
O2 Te1 O2 64.8(5) 3_565 22_665 ?
O2 Te1 O2 64.8(5) 23 2_665 ?
O2 Te1 O2 97.5(3) 3_565 2_665 ?
O2 Te1 O2 97.5(3) 24_565 22_665 ?
O2 Te1 O2 97.5(3) 22_665 23 ?
O2 Te1 O2 97.5(3) 24_565 23 ?
O2 Te1 O2 37.8(5) 22_665 2_665 ?
O2 Te1 O2 37.8(5) 23 . ?
O2 Te1 O2 118.5(5) 3_565 23 ?
O2 Te1 O2 64.8(5) 24_565 . ?
Ca1 Cu1 Ca1 180.0 13_554 . ?
O1 Cu1 Ca1 42.6(3) 31 13_554 ?
O1 Cu1 Ca1 137.4(3) 31 . ?
O1 Cu1 Ca1 137.4(3) . 13_554 ?
O1 Cu1 Ca1 42.6(3) . . ?
O1 Cu1 O1 180.0 . 31 ?
O1 Cu1 O2 93.3(4) 31 . ?
O1 Cu1 O2 93.3(4) . 17 ?
O1 Cu1 O2 93.3(4) . 31 ?
O1 Cu1 O2 86.7(4) . . ?
O1 Cu1 O2 93.3(4) 31 23 ?
O1 Cu1 O2 86.7(4) 31 17 ?
O1 Cu1 O2 86.7(4) . 23 ?
O1 Cu1 O2 86.7(4) 31 31 ?
O2 Cu1 Ca1 46.7(2) . . ?
O2 Cu1 Ca1 133.3(2) 23 13_554 ?
O2 Cu1 Ca1 46.7(2) 17 13_554 ?
O2 Cu1 Ca1 133.3(2) 31 . ?
O2 Cu1 Ca1 46.7(2) 31 13_554 ?
O2 Cu1 Ca1 133.3(2) . 13_554 ?
O2 Cu1 Ca1 133.3(2) 17 . ?
O2 Cu1 Ca1 46.7(2) 23 . ?
O2 Cu1 O2 144.2(5) 17 . ?
O2 Cu1 O2 35.8(5) 31 17 ?
O2 Cu1 O2 180.0 31 . ?
O2 Cu1 O2 180.0(6) 17 23 ?
O2 Cu1 O2 144.2(5) 31 23 ?
O2 Cu1 O2 35.8(5) . 23 ?
O1 Ca1 O1 180.0 19_556 . ?
O1 Ca1 O2 67.93(18) 19_556 20_556 ?
O1 Ca1 O2 112.07(17) 19_556 3 ?
O1 Ca1 O2 112.07(18) 19_556 22 ?
O1 Ca1 O2 112.07(17) . 21_556 ?
O1 Ca1 O2 112.07(18) 19_556 23 ?
O1 Ca1 O2 67.93(17) . 3 ?
O1 Ca1 O2 112.07(17) 19_556 24 ?
O1 Ca1 O2 112.07(18) . 20_556 ?
O1 Ca1 O2 112.07(18) 19_556 2 ?
O1 Ca1 O2 67.93(18) . 23 ?
O1 Ca1 O2 67.93(17) . 24 ?
O1 Ca1 O2 112.07(18) . 5_556 ?
O1 Ca1 O2 67.93(17) 19_556 6_556 ?
O1 Ca1 O2 67.93(17) . 22 ?
O1 Ca1 O2 67.93(17) 19_556 4_556 ?
O1 Ca1 O2 112.07(18) . 4_556 ?
O1 Ca1 O2 112.07(17) . 6_556 ?
O1 Ca1 O2 67.93(17) 19_556 21_556 ?
O1 Ca1 O2 67.93(18) . 2 ?
O1 Ca1 O2 67.93(18) 19_556 5_556 ?
O2 Ca1 O2 180.0(3) 24 6_556 ?
O2 Ca1 O2 73.25(19) 24 5_556 ?
O2 Ca1 O2 106.75(19) 24 22 ?
O2 Ca1 O2 73.25(19) 5_556 22 ?
O2 Ca1 O2 127.7(4) 20_556 5_556 ?
O2 Ca1 O2 99.1(4) 24 20_556 ?
O2 Ca1 O2 180.0(3) 21_556 3 ?
O2 Ca1 O2 80.9(4) 24 2 ?
O2 Ca1 O2 80.9(4) 21_556 5_556 ?
O2 Ca1 O2 151.2(4) 2 4_556 ?
O2 Ca1 O2 28.8(4) 6_556 21_556 ?
O2 Ca1 O2 99.1(4) 6_556 2 ?
O2 Ca1 O2 73.25(19) 3 20_556 ?
O2 Ca1 O2 127.7(4) 3 22 ?
O2 Ca1 O2 151.2(4) 24 21_556 ?
O2 Ca1 O2 73.25(19) 21_556 2 ?
O2 Ca1 O2 106.75(19) 6_556 5_556 ?
O2 Ca1 O2 106.75(19) 6_556 4_556 ?
O2 Ca1 O2 99.1(4) 3 5_556 ?
O2 Ca1 O2 106.75(19) 3 2 ?
O2 Ca1 O2 52.3(4) 2 5_556 ?
O2 Ca1 O2 180.0 23 5_556 ?
O2 Ca1 O2 80.9(4) 3 23 ?
O2 Ca1 O2 180.0 20_556 2 ?
O2 Ca1 O2 52.3(4) 20_556 23 ?
O2 Ca1 O2 73.25(19) 6_556 22 ?
O2 Ca1 O2 127.7(4) 2 23 ?
O2 Ca1 O2 28.8(4) 24 3 ?
O2 Ca1 O2 106.75(19) 23 22 ?
O2 Ca1 O2 28.8(4) 2 22 ?
O2 Ca1 O2 80.9(4) 6_556 20_556 ?
O2 Ca1 O2 151.2(4) 6_556 3 ?
O2 Ca1 O2 73.25(19) 24 4_556 ?
O2 Ca1 O2 106.75(19) 21_556 20_556 ?
O2 Ca1 O2 127.7(4) 21_556 4_556 ?
O2 Ca1 O2 106.75(19) 24 23 ?
O2 Ca1 O2 28.8(4) 20_556 4_556 ?
O2 Ca1 O2 52.3(4) 3 4_556 ?
O2 Ca1 O2 73.25(19) 23 4_556 ?
O2 Ca1 O2 73.25(19) 6_556 23 ?
O2 Ca1 O2 180.0 22 4_556 ?
O2 Ca1 O2 106.75(19) 5_556 4_556 ?
O2 Ca1 O2 52.3(4) 21_556 22 ?
O2 Ca1 O2 99.1(4) 21_556 23 ?
O2 Ca1 O2 151.2(4) 20_556 22 ?
Cu1 O1 Cu1 114.6(2) 2 3 ?
Cu1 O1 Cu1 114.6(2) 2 . ?
Cu1 O1 Cu1 114.6(2) 3 . ?
Cu1 O1 Ca1 103.7(3) 2 . ?
Cu1 O1 Ca1 103.7(3) 3 . ?
Cu1 O1 Ca1 103.7(3) . . ?
Te1 O2 Cu1 120.1(4) . . ?
Te1 O2 Ca1 116.8(4) . . ?
Cu1 O2 Ca1 97.1(3) . . ?
O2 O2 Te1 71.1(3) 23 . ?
O2 O2 Cu1 72.1(3) 23 . ?
O2 O2 Ca1 75.6(2) 23 . ?

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
Ca1 Te1 O2 Cu1 -33.7(6) 1_665 . . . ?
Ca1 Te1 O2 Cu1 109.5(4) 1_565 . . . ?
Ca1 Te1 O2 Cu1 -117.0(7) . . . . ?
Ca1 Te1 O2 Ca1 83.4(4) 1_665 . . . ?
Ca1 Te1 O2 Ca1 -133.4(3) 1_565 . . . ?
Ca1 Te1 O2 O2 164.48(11) 1_565 . . 23 ?
Ca1 Te1 O2 O2 21.28(15) 1_665 . . 23 ?
Ca1 Te1 O2 O2 -62.1(4) . . . 23 ?
O2 Te1 O2 Cu1 73.1(3) 3_565 . . . ?
O2 Te1 O2 Cu1 7.8(9) 22_665 . . . ?
O2 Te1 O2 Cu1 -55.0(5) 23 . . . ?
O2 Te1 O2 Cu1 -25.6(4) 2_665 . . . ?
O2 Te1 O2 Cu1 92.5(5) 24_565 . . . ?
O2 Te1 O2 Ca1 -150.5(2) 24_565 . . . ?
O2 Te1 O2 Ca1 91.5(6) 2_665 . . . ?
O2 Te1 O2 Ca1 -169.9(4) 3_565 . . . ?
O2 Te1 O2 Ca1 62.1(4) 23 . . . ?
O2 Te1 O2 Ca1 124.8(3) 22_665 . . . ?
O2 Te1 O2 O2 128.0(3) 3_565 . . 23 ?
O2 Te1 O2 O2 147.4(2) 24_565 . . 23 ?
O2 Te1 O2 O2 62.7(4) 22_665 . . 23 ?
O2 Te1 O2 O2 29.4(2) 2_665 . . 23 ?

_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 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.784
