# 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_t1
_database_code_depnum_ccdc_archive 'CCDC 2501214'
loop_
_audit_author_name
_audit_author_address
'Jingsha Xu' 'University of Electronic Science and technology'
_audit_update_record             
;
2026-03-01 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_audit_creation_date             2026-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb2 O12 S Te2'
_chemical_formula_sum            'Nb2 O12 S Te2'
_chemical_formula_weight         665.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.0326(7)
_cell_length_b                   6.5977(3)
_cell_length_c                   7.6438(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.220(2)
_cell_angle_gamma                90
_cell_volume                     964.99(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      31.471
_cell_measurement_theta_min      4.087
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    8.581
_exptl_absorpt_correction_T_max  0.0470
_exptl_absorpt_correction_T_min  0.0159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.3383.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14713
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                2403
_reflns_number_total             2812
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX5 (Bruker AXS Inc.; v2023.9-2)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.007
_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)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.86(8)
 0.14(8)
2. Uiso/Uaniso restraints and constraints
Uanis(Nb2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Nb2A)=1-FVAR(1)
 Sof(Nb2)=FVAR(1)
;
_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 0.29576(5) 0.5313(3) 0.44915(14) 0.0197(3) Uani 1 1 d . . . . .
Te2 Te 0.51037(4) 0.0314(3) 0.87841(14) 0.0187(3) Uani 1 1 d . . . . .
Nb1 Nb 0.49099(12) 0.5058(5) 0.6338(3) 0.0188(4) Uani 1 1 d . . . . .
Nb2 Nb 0.31576(17) 0.9930(7) 0.1908(10) 0.0174(9) Uani 0.78(3) 1 d . . P A 1
Nb2A Nb 0.3155(4) 1.0089(16) 0.241(3) 0.0162(18) Uani 0.22(3) 1 d . U P A 2
S1 S 0.6522(5) 0.6699(3) 0.6630(11) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.6291(11) 0.794(3) 0.507(3) 0.033(4) Uani 1 1 d . . . . .
O2 O 0.6829(11) 0.794(3) 0.833(2) 0.034(4) Uani 1 1 d . . . . .
O3 O 0.7107(10) 0.537(3) 0.6355(19) 0.023(4) Uani 1 1 d . . . . .
O4 O 0.6012(11) 0.528(4) 0.689(2) 0.031(4) Uani 1 1 d . . . . .
O5 O 0.4912(10) 0.212(3) 1.060(2) 0.021(3) Uani 1 1 d . . . . .
O6 O 0.5057(9) 0.207(3) 0.6846(19) 0.020(4) Uani 1 1 d . . . . .
O7 O 0.4957(11) 0.571(3) 0.868(2) 0.030(5) Uani 1 1 d . . . . .
O8 O 0.3937(10) 0.476(3) 0.547(2) 0.027(4) Uani 1 1 d . U . . .
O9 O 0.3125(10) 0.706(3) 0.2834(19) 0.021(3) Uani 1 1 d . . . . .
O10 O 0.2985(10) 0.716(3) 0.643(2) 0.027(4) Uani 1 1 d . . . . .
O11 O 0.3115(9) 0.927(3) -0.0371(19) 0.021(4) Uani 1 1 d . U . . .
O12 O 0.4141(9) 1.024(3) 0.294(2) 0.024(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O2 2.46(2) 4_464 ?
Te1 O8 1.916(19) . ?
Te1 O9 1.814(15) . ?
Te1 O10 1.907(16) . ?
Te2 O5 1.954(16) . ?
Te2 O6 1.860(16) . ?
Te2 O12 1.881(19) 2_565 ?
Nb1 O4 2.13(2) . ?
Nb1 O5 1.944(19) 2_564 ?
Nb1 O6 2.015(17) . ?
Nb1 O7 2.124(17) 2_564 ?
Nb1 O7 1.816(16) . ?
Nb1 O8 1.875(18) . ?
Nb2 O3 2.03(2) 4_464 ?
Nb2 O9 2.033(18) . ?
Nb2 O10 1.97(2) 2_574 ?
Nb2 O11 1.773(16) . ?
Nb2 O11 2.171(17) 2_575 ?
Nb2 O12 1.903(18) . ?
Nb2A O3 2.04(2) 4_464 ?
Nb2A O9 2.03(2) . ?
Nb2A O10 1.95(2) 2_574 ?
Nb2A O11 1.77(3) 2_575 ?
Nb2A O11 2.17(3) . ?
Nb2A O12 1.90(2) . ?
S1 O1 1.409(19) . ?
S1 O2 1.504(19) . ?
S1 O3 1.53(2) . ?
S1 O4 1.44(2) . ?

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
O8 Te1 O2 162.9(8) . 4_464 ?
O9 Te1 O2 77.9(7) . 4_464 ?
O9 Te1 O8 90.9(8) . . ?
O9 Te1 O10 99.8(8) . . ?
O10 Te1 O2 78.0(7) . 4_464 ?
O10 Te1 O8 91.5(8) . . ?
O6 Te2 O5 102.3(7) . . ?
O6 Te2 O12 92.5(7) . 2_565 ?
O12 Te2 O5 88.1(8) 2_565 . ?
O5 Nb1 O4 84.2(8) 2_564 . ?
O5 Nb1 O6 168.5(6) 2_564 . ?
O5 Nb1 O7 87.1(7) 2_564 2_564 ?
O6 Nb1 O4 86.9(8) . . ?
O6 Nb1 O7 84.5(7) . 2_564 ?
O7 Nb1 O4 92.4(8) . . ?
O7 Nb1 O4 82.4(7) 2_564 . ?
O7 Nb1 O5 93.0(8) . 2_564 ?
O7 Nb1 O6 94.7(8) . . ?
O7 Nb1 O7 174.8(12) . 2_564 ?
O7 Nb1 O8 96.8(8) . . ?
O8 Nb1 O4 170.8(7) . . ?
O8 Nb1 O5 95.1(8) . 2_564 ?
O8 Nb1 O6 92.5(8) . . ?
O8 Nb1 O7 88.5(8) . 2_564 ?
O3 Nb2 O9 81.0(8) 4_464 . ?
O3 Nb2 O11 83.7(7) 4_464 2_575 ?
O9 Nb2 O11 83.0(7) . 2_575 ?
O10 Nb2 O3 86.6(8) 2_574 4_464 ?
O10 Nb2 O9 162.6(8) 2_574 . ?
O10 Nb2 O11 83.4(7) 2_574 2_575 ?
O11 Nb2 O3 91.5(7) . 4_464 ?
O11 Nb2 O9 96.7(8) . . ?
O11 Nb2 O10 95.9(8) . 2_574 ?
O11 Nb2 O11 175.3(11) . 2_575 ?
O11 Nb2 O12 100.1(8) . . ?
O12 Nb2 O3 168.2(8) . 4_464 ?
O12 Nb2 O9 95.4(8) . . ?
O12 Nb2 O10 94.2(8) . 2_574 ?
O12 Nb2 O11 84.7(7) . 2_575 ?
O3 Nb2A O11 80.9(9) 4_464 . ?
O9 Nb2A O3 80.9(9) . 4_464 ?
O9 Nb2A O11 85.3(10) . . ?
O10 Nb2A O3 86.8(9) 2_574 4_464 ?
O10 Nb2A O9 165.1(11) 2_574 . ?
O10 Nb2A O11 84.6(10) 2_574 . ?
O11 Nb2A O3 94.6(10) 2_575 4_464 ?
O11 Nb2A O9 94.0(9) 2_575 . ?
O11 Nb2A O10 95.3(11) 2_575 2_574 ?
O11 Nb2A O11 175.5(11) 2_575 . ?
O11 Nb2A O12 97.0(11) 2_575 . ?
O12 Nb2A O3 168.1(15) . 4_464 ?
O12 Nb2A O9 95.6(9) . . ?
O12 Nb2A O10 94.8(9) . 2_574 ?
O12 Nb2A O11 87.5(10) . . ?
O1 S1 O2 111.4(4) . . ?
O1 S1 O3 106.9(12) . . ?
O1 S1 O4 115.1(13) . . ?
O2 S1 O3 107.4(12) . . ?
O4 S1 O2 111.1(12) . . ?
O4 S1 O3 104.4(4) . . ?
S1 O2 Te1 131.5(12) . 4_565 ?
Nb2 O3 Nb2A 11.2(5) 4_565 4_565 ?
S1 O3 Nb2 144.7(13) . 4_565 ?
S1 O3 Nb2A 140.6(12) . 4_565 ?
S1 O4 Nb1 139.0(14) . . ?
Nb1 O5 Te2 143.8(9) 2_565 . ?
Te2 O6 Nb1 137.1(7) . . ?
Nb1 O7 Nb1 151.8(11) . 2_565 ?
Nb1 O8 Te1 162.8(11) . . ?
Te1 O9 Nb2 150.1(10) . . ?
Te1 O9 Nb2A 139.2(11) . . ?
Te1 O10 Nb2 137.0(10) . 2_575 ?
Te1 O10 Nb2A 148.4(12) . 2_575 ?
Nb2 O11 Nb2 151.4(10) . 2_574 ?
Nb2 O11 Nb2A 151.6(11) . 2_574 ?
Nb2A O11 Nb2A 151.5(10) 2_574 . ?
Te2 O12 Nb2 162.0(11) 2_564 . ?
Te2 O12 Nb2A 163.6(11) 2_564 . ?

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
O1 S1 O2 Te1 -76(2) . . . 4_565 ?
O1 S1 O3 Nb2 95.7(19) . . . 4_565 ?
O1 S1 O3 Nb2A 113(2) . . . 4_565 ?
O1 S1 O4 Nb1 -31(2) . . . . ?
O2 Te1 O9 Nb2 58(2) 4_464 . . . ?
O2 Te1 O9 Nb2A 62.6(16) 4_464 . . . ?
O2 S1 O3 Nb2 -24(2) . . . 4_565 ?
O2 S1 O3 Nb2A -7(2) . . . 4_565 ?
O2 S1 O4 Nb1 96.6(19) . . . . ?
O3 Nb2 O11 Nb2 106(2) 4_464 . . 2_574 ?
O3 Nb2A O12 Te2 -91(6) 4_464 . . 2_564 ?
O3 S1 O2 Te1 41.2(18) . . . 4_565 ?
O3 S1 O4 Nb1 -148.0(13) . . . . ?
O4 Nb1 O7 Nb1 -106(2) . . . 2_565 ?
O4 S1 O2 Te1 154.7(15) . . . 4_565 ?
O4 S1 O3 Nb2 -141.9(14) . . . 4_565 ?
O4 S1 O3 Nb2A -124.6(19) . . . 4_565 ?
O5 Te2 O6 Nb1 2.8(15) . . . . ?
O5 Nb1 O7 Nb1 170(2) 2_564 . . 2_565 ?
O5 Nb1 O8 Te1 -8(3) 2_564 . . . ?
O6 Nb1 O7 Nb1 -19(3) . . . 2_565 ?
O6 Nb1 O8 Te1 -180(3) . . . . ?
O7 Nb1 O8 Te1 -95(3) 2_564 . . . ?
O7 Nb1 O8 Te1 85(3) . . . . ?
O8 Te1 O9 Nb2 -109(2) . . . . ?
O8 Te1 O9 Nb2A -104.5(17) . . . . ?
O8 Nb1 O7 Nb1 74(3) . . . 2_565 ?
O9 Nb2 O11 Nb2 -173(2) . . . 2_574 ?
O9 Nb2A O12 Te2 -19(5) . . . 2_564 ?
O10 Te1 O9 Nb2 -18(2) . . . . ?
O10 Te1 O9 Nb2A -12.8(17) . . . . ?
O10 Nb2 O11 Nb2 19(2) 2_574 . . 2_574 ?
O10 Nb2A O12 Te2 172(4) 2_574 . . 2_564 ?
O11 Nb2A O12 Te2 76(4) 2_575 . . 2_564 ?
O11 Nb2A O12 Te2 -104(4) . . . 2_564 ?
O12 Te2 O6 Nb1 91.5(15) 2_565 . . . ?
O12 Nb2 O11 Nb2 -76(2) . . . 2_574 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86(8)
2 0.14(8)

