# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_rsc1_0m
_database_code_depnum_ccdc_archive 'CCDC 1561020'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Sc Te2 Tl0.975'
_chemical_formula_weight         499.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3m

loop_
_symmetry_equiv_pos_as_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                   4.2173(6)
_cell_length_b                   4.2173(6)
_cell_length_c                   24.112(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     371.39(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    949
_cell_measurement_theta_min      5.07
_cell_measurement_theta_max      30.04

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    45.219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2649
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            949
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.07
_diffrn_reflns_theta_max         30.04
_reflns_number_total             171
_reflns_number_gt                170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00966(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         171
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0123
_refine_ls_wR_factor_ref         0.0284
_refine_ls_wR_factor_gt          0.0283
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl 0.0000 0.0000 0.0000 0.02521(2) Uani 0.9753(3) 12 d SP . .
Sc Sc 0.0000 0.0000 0.5000 0.01295(8) Uani 1 12 d S . .
Te Te 0.0000 0.0000 0.234722(4) 0.01237(2) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl 0.02704(3) 0.02704(3) 0.02156(4) 0.000 0.000 0.01352(1)
Sc 0.01335(9) 0.01335(9) 0.01214(16) 0.000 0.000 0.00668(5)
Te 0.01260(2) 0.01260(2) 0.01191(4) 0.000 0.000 0.00630(1)

_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
Tl Te 3.4032(3) 25 ?
Tl Te 3.4032(3) 13_444 ?
Tl Te 3.4032(3) 25_445 ?
Tl Te 3.4032(3) 13_554 ?
Tl Te 3.4032(3) 13_544 ?
Tl Te 3.4032(3) 25_455 ?
Sc Te 2.9363(3) 31_445 ?
Sc Te 2.9363(3) 7 ?
Sc Te 2.9363(3) 31 ?
Sc Te 2.9363(3) 7_445 ?
Sc Te 2.9363(3) 7_455 ?
Sc Te 2.9363(3) 31_545 ?
Te Sc 2.9362(3) 13_444 ?
Te Sc 2.9362(3) 13_554 ?
Te Sc 2.9362(3) 13_544 ?
Te Tl 3.4033(3) 7 ?
Te Tl 3.4033(3) 7_445 ?
Te Tl 3.4033(3) 7_455 ?

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
Te Tl Te 180.000(2) 25 13_444 ?
Te Tl Te 76.575(8) 25 25_445 ?
Te Tl Te 103.425(9) 13_444 25_445 ?
Te Tl Te 103.425(9) 25 13_554 ?
Te Tl Te 76.575(8) 13_444 13_554 ?
Te Tl Te 180.000(2) 25_445 13_554 ?
Te Tl Te 103.426(9) 25 13_544 ?
Te Tl Te 76.574(9) 13_444 13_544 ?
Te Tl Te 103.426(9) 25_445 13_544 ?
Te Tl Te 76.574(9) 13_554 13_544 ?
Te Tl Te 76.574(9) 25 25_455 ?
Te Tl Te 103.426(9) 13_444 25_455 ?
Te Tl Te 76.574(9) 25_445 25_455 ?
Te Tl Te 103.426(9) 13_554 25_455 ?
Te Tl Te 180.000(2) 13_544 25_455 ?
Te Sc Te 180.0 31_445 7 ?
Te Sc Te 91.803(8) 31_445 31 ?
Te Sc Te 88.197(8) 7 31 ?
Te Sc Te 88.197(8) 31_445 7_445 ?
Te Sc Te 91.803(8) 7 7_445 ?
Te Sc Te 180.0 31 7_445 ?
Te Sc Te 88.198(8) 31_445 7_455 ?
Te Sc Te 91.802(8) 7 7_455 ?
Te Sc Te 88.198(8) 31 7_455 ?
Te Sc Te 91.802(8) 7_445 7_455 ?
Te Sc Te 91.802(8) 31_445 31_545 ?
Te Sc Te 88.198(8) 7 31_545 ?
Te Sc Te 91.802(8) 31 31_545 ?
Te Sc Te 88.198(8) 7_445 31_545 ?
Te Sc Te 180.000(3) 7_455 31_545 ?
Sc Te Sc 91.804(8) 13_444 13_554 ?
Sc Te Sc 91.804(8) 13_444 13_544 ?
Sc Te Sc 91.804(8) 13_554 13_544 ?
Sc Te Tl 169.658(3) 13_444 7 ?
Sc Te Tl 95.384(8) 13_554 7 ?
Sc Te Tl 95.384(8) 13_544 7 ?
Sc Te Tl 95.384(8) 13_444 7_445 ?
Sc Te Tl 169.658(3) 13_554 7_445 ?
Sc Te Tl 95.384(8) 13_544 7_445 ?
Tl Te Tl 76.573(9) 7 7_445 ?
Sc Te Tl 95.384(8) 13_444 7_455 ?
Sc Te Tl 95.384(8) 13_554 7_455 ?
Sc Te Tl 169.658(3) 13_544 7_455 ?
Tl Te Tl 76.573(9) 7 7_455 ?
Tl Te Tl 76.573(9) 7_445 7_455 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.556
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.232


#===END
####################################################################### 
# 
# 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_tlscte2_2
_database_code_depnum_ccdc_archive 'CCDC 1561021'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Sc Te2 Tl0.96'
_chemical_formula_weight         497.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3m

loop_
_symmetry_equiv_pos_as_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                   4.2133(2)
_cell_length_b                   4.2133(2)
_cell_length_c                   24.088(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     370.32(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    998
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      29.96

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             609
_exptl_absorpt_coefficient_mu    44.180
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.485501
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            998
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         29.96
_reflns_number_total             171
_reflns_number_gt                171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.6935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         171
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl 0.0000 0.0000 0.0000 0.0243(4) Uani 0.961(4) 12 d SP . .
Sc Sc 0.0000 0.0000 0.5000 0.0138(7) Uani 1 12 d S . .
Te Te 0.0000 0.0000 0.23480(3) 0.0123(4) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl 0.0251(4) 0.0251(4) 0.0225(6) 0.000 0.000 0.0126(2)
Sc 0.0118(8) 0.0118(8) 0.0178(17) 0.000 0.000 0.0059(4)
Te 0.0116(4) 0.0116(4) 0.0136(6) 0.000 0.000 0.0058(2)

_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
Tl Te 3.3988(6) 25 ?
Tl Te 3.3988(6) 13_444 ?
Tl Te 3.3988(6) 25_445 ?
Tl Te 3.3988(6) 13_554 ?
Tl Te 3.3988(6) 13_544 ?
Tl Te 3.3988(6) 25_455 ?
Sc Te 2.9344(5) 31_445 ?
Sc Te 2.9344(5) 7 ?
Sc Te 2.9344(5) 31 ?
Sc Te 2.9344(5) 7_445 ?
Sc Te 2.9344(5) 7_455 ?
Sc Te 2.9344(5) 31_545 ?
Te Sc 2.9344(5) 13_444 ?
Te Sc 2.9344(5) 13_554 ?
Te Sc 2.9344(5) 13_544 ?
Te Tl 3.3987(6) 7 ?
Te Tl 3.3987(6) 7_445 ?
Te Tl 3.3987(6) 7_455 ?

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
Te Tl Te 180.000(19) 25 13_444 ?
Te Tl Te 76.607(16) 25 25_445 ?
Te Tl Te 103.393(16) 13_444 25_445 ?
Te Tl Te 103.393(16) 25 13_554 ?
Te Tl Te 76.607(16) 13_444 13_554 ?
Te Tl Te 180.000(19) 25_445 13_554 ?
Te Tl Te 103.393(16) 25 13_544 ?
Te Tl Te 76.607(16) 13_444 13_544 ?
Te Tl Te 103.393(16) 25_445 13_544 ?
Te Tl Te 76.607(16) 13_554 13_544 ?
Te Tl Te 76.607(16) 25 25_455 ?
Te Tl Te 103.393(16) 13_444 25_455 ?
Te Tl Te 76.607(16) 25_445 25_455 ?
Te Tl Te 103.393(16) 13_554 25_455 ?
Te Tl Te 180.000(19) 13_544 25_455 ?
Te Sc Te 180.0 31_445 7 ?
Te Sc Te 91.766(18) 31_445 31 ?
Te Sc Te 88.234(18) 7 31 ?
Te Sc Te 88.234(18) 31_445 7_445 ?
Te Sc Te 91.766(18) 7 7_445 ?
Te Sc Te 180.0 31 7_445 ?
Te Sc Te 88.235(18) 31_445 7_455 ?
Te Sc Te 91.765(18) 7 7_455 ?
Te Sc Te 88.235(18) 31 7_455 ?
Te Sc Te 91.765(18) 7_445 7_455 ?
Te Sc Te 91.765(18) 31_445 31_545 ?
Te Sc Te 88.235(18) 7 31_545 ?
Te Sc Te 91.765(18) 31 31_545 ?
Te Sc Te 88.235(18) 7_445 31_545 ?
Te Sc Te 180.00(3) 7_455 31_545 ?
Sc Te Sc 91.765(18) 13_444 13_554 ?
Sc Te Sc 91.764(18) 13_444 13_544 ?
Sc Te Sc 91.764(18) 13_554 13_544 ?
Sc Te Tl 169.71(2) 13_444 7 ?
Sc Te Tl 95.390(6) 13_554 7 ?
Sc Te Tl 95.391(6) 13_544 7 ?
Sc Te Tl 95.390(6) 13_444 7_445 ?
Sc Te Tl 169.71(2) 13_554 7_445 ?
Sc Te Tl 95.391(6) 13_544 7_445 ?
Tl Te Tl 76.609(16) 7 7_445 ?
Sc Te Tl 95.391(5) 13_444 7_455 ?
Sc Te Tl 95.391(5) 13_554 7_455 ?
Sc Te Tl 169.71(2) 13_544 7_455 ?
Tl Te Tl 76.608(16) 7 7_455 ?
Tl Te Tl 76.608(16) 7_445 7_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.96
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.451
