# 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_0430_j7(r)
_database_code_depnum_ccdc_archive 'CCDC 2523862'
loop_
_audit_author_name
_audit_author_address
'Jian-Han Zhang'
;Sanming University
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mg Mo4 O18 Te2, 2(H4 N)'
_chemical_formula_sum            'H8 Mg Mo4 N2 O18 Te2'
_chemical_formula_weight         987.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Te Mo O N Mg F Li '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5489(5)
_cell_length_b                   10.6993(5)
_cell_length_c                   7.6411(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.014(5)
_cell_angle_gamma                90
_cell_volume                     815.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2540
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5795
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 107.00   0.50    5.27    --   20.00  54.00 150.00  362
  2  ω    -74.00  65.00   0.50    5.27    --   20.00  54.00   0.00  278
  3  ω    -72.00 -43.00   0.50    5.27    --   20.00  54.00-120.00   58
  4  ω     25.00  50.00   0.50    5.27    --   20.00  54.00-120.00   50
  5  ω     75.00 100.00   0.50    5.27    --   20.00  54.00-120.00   50
  6  ω     34.00  59.00   0.50    5.27    --   20.00  54.00-180.00   50
  7  ω    -34.00  -2.00   0.50    5.27    --   20.00  54.00 -60.00   64
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361908000
_diffrn_orient_matrix_UB_12      0.0117398000
_diffrn_orient_matrix_UB_13      -0.0944415000
_diffrn_orient_matrix_UB_21      -0.0307127000
_diffrn_orient_matrix_UB_22      -0.0595675000
_diffrn_orient_matrix_UB_23      -0.0071219000
_diffrn_orient_matrix_UB_31      -0.0529915000
_diffrn_orient_matrix_UB_32      0.0265878000
_diffrn_orient_matrix_UB_33      0.0257749000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1811
_reflns_number_total             2007
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+4.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 N1(H1A,H1B,H1C), N1(H1D)
;
_atom_sites_solution_hydrogens   difmap
_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
Te1 Te 0.63967(3) 0.48822(3) 0.38337(4) 0.00815(9) Uani 1 1 d . . . . .
Mo1 Mo 0.48362(4) 0.22824(4) 0.49431(5) 0.00605(10) Uani 1 1 d . . . . .
Mo2 Mo 1.15298(4) 0.26107(4) 0.28837(6) 0.00950(11) Uani 1 1 d . . . . .
Mg1 Mg 1.000000 0.500000 0.500000 0.0022(4) Uani 1 2 d S . P . .
O6 O 1.0532(3) 0.1273(3) 0.2172(5) 0.0139(7) Uani 1 1 d . . . . .
O7 O 0.3270(3) 0.1511(3) 0.3567(5) 0.0092(7) Uani 1 1 d . . . . .
O1 O 0.5945(3) 0.3828(3) 0.5635(5) 0.0107(7) Uani 1 1 d . . . . .
O2 O 0.6800(3) 0.6275(3) 0.5495(5) 0.0090(7) Uani 1 1 d . . . . .
O4 O 1.0417(3) 0.3711(3) 0.3286(5) 0.0140(7) Uani 1 1 d . . . . .
O5 O 1.1681(3) 0.3100(4) 0.0767(5) 0.0146(7) Uani 1 1 d . . . . .
O8 O 0.4850(3) 0.2069(3) 0.7253(5) 0.0104(7) Uani 1 1 d . . . . .
O3 O 0.8092(3) 0.4230(4) 0.4340(5) 0.0171(8) Uani 1 1 d . . . . .
O9 O 0.5986(3) 0.1187(3) 0.4844(5) 0.0141(7) Uani 1 1 d . . . . .
N1 N 0.8403(6) 0.1466(8) 0.3910(9) 0.0514(19) Uani 1 1 d . . . . .
H1A H 0.819811 0.147435 0.268445 0.062 Uiso 1 1 d R U . . .
H1B H 0.880631 0.217925 0.437735 0.062 Uiso 1 1 d R U . . .
H1C H 0.895051 0.082805 0.437735 0.062 Uiso 1 1 d R U . . .
H1D H 0.763971 0.137915 0.420855 0.062 Uiso 1 1 d R U . . .


_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 O1 1.954(3) . ?
Te1 O2 1.914(3) . ?
Te1 O3 1.840(4) . ?
Mo1 O7 1.840(3) . ?
Mo1 O1 1.995(3) . ?
Mo1 O2 2.258(3) 3_666 ?
Mo1 O8 2.174(3) 4_565 ?
Mo1 O8 1.775(3) . ?
Mo1 O9 1.706(3) . ?
Mo2 O6 1.755(4) . ?
Mo2 O7 2.099(3) 1_655 ?
Mo2 O2 2.153(3) 3_766 ?
Mo2 O4 1.758(3) . ?
Mo2 O5 1.756(4) . ?
Mo2 O5 2.287(4) 4_566 ?
Mg1 O6 2.078(4) 2_755 ?
Mg1 O6 2.078(4) 4_566 ?
Mg1 O4 2.046(4) 3_766 ?
Mg1 O4 2.046(4) . ?
Mg1 O3 2.079(4) . ?
Mg1 O3 2.079(4) 3_766 ?
N1 H1A 0.8901 . ?
N1 H1B 0.8901 . ?
N1 H1C 0.8901 . ?
N1 H1D 0.9100 . ?

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 O1 91.99(14) . . ?
O3 Te1 O1 94.40(16) . . ?
O3 Te1 O2 99.51(15) . . ?
O7 Mo1 O1 149.67(14) . . ?
O7 Mo1 O2 73.81(13) . 3_666 ?
O7 Mo1 O8 83.34(14) . 4_565 ?
O1 Mo1 O2 80.00(13) . 3_666 ?
O1 Mo1 O8 78.57(13) . 4_565 ?
O8 Mo1 O7 103.04(15) . . ?
O8 Mo1 O1 91.67(15) . . ?
O8 Mo1 O2 83.21(12) 4_565 3_666 ?
O8 Mo1 O2 89.63(14) . 3_666 ?
O8 Mo1 O8 168.74(6) . 4_565 ?
O9 Mo1 O7 100.66(16) . . ?
O9 Mo1 O1 102.58(16) . . ?
O9 Mo1 O2 169.53(15) . 3_666 ?
O9 Mo1 O8 100.38(17) . . ?
O9 Mo1 O8 87.34(15) . 4_565 ?
O6 Mo2 O7 90.45(15) . 1_655 ?
O6 Mo2 O2 157.76(15) . 3_766 ?
O6 Mo2 O4 103.46(17) . . ?
O6 Mo2 O5 100.57(17) . . ?
O6 Mo2 O5 82.75(15) . 4_566 ?
O7 Mo2 O2 71.45(13) 1_655 3_766 ?
O7 Mo2 O5 78.06(13) 1_655 4_566 ?
O2 Mo2 O5 80.95(13) 3_766 4_566 ?
O4 Mo2 O7 155.73(15) . 1_655 ?
O4 Mo2 O2 89.80(15) . 3_766 ?
O4 Mo2 O5 84.01(15) . 4_566 ?
O5 Mo2 O7 93.53(15) . 1_655 ?
O5 Mo2 O2 93.54(15) . 3_766 ?
O5 Mo2 O4 103.14(17) . . ?
O5 Mo2 O5 171.0(2) . 4_566 ?
O6 Mg1 O6 180.0 4_566 2_755 ?
O6 Mg1 O3 94.48(15) 2_755 . ?
O6 Mg1 O3 85.52(15) 2_755 3_766 ?
O6 Mg1 O3 85.52(15) 4_566 . ?
O6 Mg1 O3 94.48(15) 4_566 3_766 ?
O4 Mg1 O6 90.63(15) . 4_566 ?
O4 Mg1 O6 89.37(15) . 2_755 ?
O4 Mg1 O6 89.37(15) 3_766 4_566 ?
O4 Mg1 O6 90.63(15) 3_766 2_755 ?
O4 Mg1 O4 180.0 3_766 . ?
O4 Mg1 O3 91.69(14) 3_766 . ?
O4 Mg1 O3 88.31(14) 3_766 3_766 ?
O4 Mg1 O3 91.69(14) . 3_766 ?
O4 Mg1 O3 88.31(14) . . ?
O3 Mg1 O3 180.0 . 3_766 ?
Mo2 O6 Mg1 139.5(2) . 2_745 ?
Mo1 O7 Mo2 116.13(17) . 1_455 ?
Te1 O1 Mo1 123.25(17) . . ?
Te1 O2 Mo1 116.09(15) . 3_666 ?
Te1 O2 Mo2 140.92(17) . 3_766 ?
Mo2 O2 Mo1 98.61(13) 3_766 3_666 ?
Mo2 O4 Mg1 149.1(2) . . ?
Mo2 O5 Mo2 142.1(2) . 4_565 ?
Mo1 O8 Mo1 154.0(2) . 4_566 ?
Te1 O3 Mg1 134.3(2) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1A N1 H1D 109.5 . . ?
H1B N1 H1C 109.5 . . ?
H1B N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?

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
O6 Mo2 O4 Mg1 129.2(4) . . . . ?
O6 Mo2 O5 Mo2 -21.6(3) . . . 4_565 ?
O7 Mo1 O8 Mo1 -117.9(4) . . . 4_566 ?
O7 Mo2 O6 Mg1 -73.1(3) 1_655 . . 2_745 ?
O7 Mo2 O4 Mg1 5.8(7) 1_655 . . . ?
O7 Mo2 O5 Mo2 69.5(3) 1_655 . . 4_565 ?
O1 Te1 O3 Mg1 -128.4(3) . . . . ?
O1 Mo1 O7 Mo2 -30.8(4) . . . 1_455 ?
O1 Mo1 O8 Mo1 35.4(4) . . . 4_566 ?
O2 Te1 O3 Mg1 -35.6(3) . . . . ?
O2 Mo1 O7 Mo2 0.51(15) 3_666 . . 1_455 ?
O2 Mo1 O8 Mo1 -44.6(4) 3_666 . . 4_566 ?
O2 Mo2 O6 Mg1 -107.9(4) 3_766 . . 2_745 ?
O2 Mo2 O4 Mg1 -32.8(4) 3_766 . . . ?
O2 Mo2 O5 Mo2 141.1(3) 3_766 . . 4_565 ?
O4 Mo2 O6 Mg1 126.9(3) . . . 2_745 ?
O4 Mo2 O5 Mo2 -128.3(3) . . . 4_565 ?
O5 Mo2 O6 Mg1 -151.0(3) 4_566 . . 2_745 ?
O5 Mo2 O6 Mg1 20.5(3) . . . 2_745 ?
O5 Mo2 O4 Mg1 48.2(4) 4_566 . . . ?
O5 Mo2 O4 Mg1 -126.3(4) . . . . ?
O8 Mo1 O7 Mo2 -84.33(18) 4_565 . . 1_455 ?
O8 Mo1 O7 Mo2 86.3(2) . . . 1_455 ?
O8 Mo1 O8 Mo1 5.8(14) 4_565 . . 4_566 ?
O9 Mo1 O7 Mo2 -170.34(18) . . . 1_455 ?
O9 Mo1 O8 Mo1 138.5(4) . . . 4_566 ?

_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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# 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_20250622-(2)-1
_database_code_depnum_ccdc_archive 'CCDC 2523863'
loop_
_audit_author_name
_audit_author_address
'Jian-Han Zhang'
;Sanming University
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_audit_creation_date             2025-12-24
_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        ?
_chemical_formula_moiety         '2(Mo0.5 O3.5 Te)'
_chemical_formula_sum            'Mo O7 Te2'
_chemical_formula_weight         463.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo O Se Te Rb Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4952(5)
_cell_length_b                   4.91980(10)
_cell_length_c                   15.8874(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.723(4)
_cell_angle_gamma                90
_cell_volume                     1125.14(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3470
_cell_measurement_theta_min      2.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12312
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   0.50   25.96    --   20.00  54.00  30.00   52
  2  ω    -37.00  72.00   0.50   25.96    --   20.00  54.00  30.00  218
  3  ω     76.00 102.00   0.50   25.96    --   20.00  54.00  30.00   52
  4  ω    -70.00 -45.00   0.50   25.96    --   20.00  54.00 150.00   50
  5  ω    -10.00  54.00   0.50   25.96    --   20.00  54.00 150.00  128
  6  ω    -69.00  30.00   0.50   25.96    --   20.00  54.00 -60.00  198
  7  ω     61.00 108.00   0.50   25.96    --   20.00  54.00 -60.00   94
  8  ω    -73.00 -32.00   0.50   25.96    --   20.00  54.00-150.00   82
  9  ω    -18.00   7.00   0.50   25.96    --   20.00  54.00-150.00   50
 10  ω     27.00  58.00   0.50   25.96    --   20.00  54.00 -90.00   62
 11  ω    -73.00 108.00   0.50   25.96    --   20.00  54.00 101.67  362
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0285083000
_diffrn_orient_matrix_UB_12      0.1047296000
_diffrn_orient_matrix_UB_13      0.0268431000
_diffrn_orient_matrix_UB_21      -0.0304185000
_diffrn_orient_matrix_UB_22      0.0990426000
_diffrn_orient_matrix_UB_23      -0.0280708000
_diffrn_orient_matrix_UB_31      -0.0262290000
_diffrn_orient_matrix_UB_32      -0.0010543000
_diffrn_orient_matrix_UB_33      0.0283404000
_diffrn_oxdiff_ac3_digest_frames 
;
01eb789a8422bf7a8ee170ce9b252c3565000256769
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0138c094fe42a0223d70590036a201cf858de0
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2877
_reflns_number_total             3243
_reflns_odcompleteness_completeness 98.72
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.878
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Te1 Te 0.71742(2) 1.42943(5) 0.33256(2) 0.00899(6) Uani 1 1 d . . . . .
Te3 Te 0.83617(2) 0.05192(5) 0.72355(2) 0.00942(6) Uani 1 1 d . . . . .
Te4 Te 0.98725(2) 0.52163(5) 0.88367(2) 0.00892(6) Uani 1 1 d . . . . .
Te2 Te 0.87927(2) 0.96746(5) 0.48408(2) 0.00856(6) Uani 1 1 d . . . . .
Mo1 Mo 0.56148(2) 0.94953(6) 0.16775(2) 0.00795(7) Uani 1 1 d . . . . .
Mo2 Mo 0.67189(2) 0.52776(6) 0.56518(2) 0.00789(7) Uani 1 1 d . . . . .
O8 O 0.91203(19) 0.8359(5) 0.86385(17) 0.0124(6) Uani 1 1 d . . . . .
O12 O 0.75324(19) 0.2331(5) 0.61651(17) 0.0137(6) Uani 1 1 d . . . . .
O9 O 0.92670(18) 0.3337(5) 0.95140(17) 0.0112(5) Uani 1 1 d . . . . .
O10 O 0.92123(19) 0.3570(6) 0.76748(17) 0.0141(6) Uani 1 1 d . . . . .
O5 O 0.61222(18) 1.2258(6) 0.25596(19) 0.0153(6) Uani 1 1 d . . . . .
O11 O 0.77414(18) 0.1799(5) 0.79824(16) 0.0095(5) Uani 1 1 d . . . . .
O4 O 0.79878(18) 1.2951(5) 0.27842(17) 0.0105(5) Uani 1 1 d . . . . .
O6 O 0.45947(19) 1.1000(6) 0.10083(18) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.76068(18) 1.1407(6) 0.42286(18) 0.0136(6) Uani 1 1 d . . . . .
O2 O 0.85973(19) 0.6646(5) 0.40693(18) 0.0125(6) Uani 1 1 d . . . . .
O1 O 0.95037(18) 1.1651(5) 0.42988(17) 0.0111(5) Uani 1 1 d . . . . .
O14 O 0.60410(19) 0.3947(6) 0.46161(18) 0.0142(6) Uani 1 1 d . . . . .
O7 O 0.52959(19) 0.7331(6) 0.23587(19) 0.0149(6) Uani 1 1 d . . . . .
O13 O 0.7490(2) 0.7217(6) 0.53801(19) 0.0159(6) 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 O5 1.917(3) . ?
Te1 O4 2.466(3) 2_655 ?
Te1 O4 1.889(3) . ?
Te1 O3 1.953(3) . ?
Te1 O2 2.381(3) 1_565 ?
Te3 O8 2.354(3) 1_545 ?
Te3 O12 1.929(3) . ?
Te3 O10 1.948(3) . ?
Te3 O11 2.440(3) 2_646 ?
Te3 O11 1.890(3) . ?
Te4 O8 1.891(3) . ?
Te4 O9 1.908(3) . ?
Te4 O10 1.927(3) . ?
Te2 O3 1.930(3) . ?
Te2 O2 1.881(3) . ?
Te2 O1 1.898(3) . ?
Mo1 O5 1.901(3) . ?
Mo1 O4 2.151(3) 2_645 ?
Mo1 O6 1.713(3) . ?
Mo1 O2 2.256(3) 2_655 ?
Mo1 O1 2.046(3) 2_645 ?
Mo1 O7 1.716(3) . ?
Mo2 O8 2.222(3) 2_646 ?
Mo2 O12 1.896(3) . ?
Mo2 O9 2.091(3) 2_656 ?
Mo2 O11 2.151(2) 2_656 ?
Mo2 O14 1.720(3) . ?
Mo2 O13 1.704(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
O5 Te1 O4 95.15(11) . 2_655 ?
O5 Te1 O3 93.80(12) . . ?
O5 Te1 O2 169.41(11) . 1_565 ?
O4 Te1 O5 94.70(11) . . ?
O4 Te1 O4 80.69(6) . 2_655 ?
O4 Te1 O3 88.54(11) . . ?
O4 Te1 O2 75.20(10) . 1_565 ?
O3 Te1 O4 166.51(10) . 2_655 ?
O3 Te1 O2 89.19(10) . 1_565 ?
O2 Te1 O4 80.26(9) 1_565 2_655 ?
O8 Te3 O11 82.75(9) 1_545 2_646 ?
O12 Te3 O8 168.48(11) . 1_545 ?
O12 Te3 O10 95.82(12) . . ?
O12 Te3 O11 91.06(11) . 2_646 ?
O10 Te3 O8 88.51(10) . 1_545 ?
O10 Te3 O11 166.95(10) . 2_646 ?
O11 Te3 O8 75.39(10) . 1_545 ?
O11 Te3 O12 94.12(11) . . ?
O11 Te3 O10 87.26(12) . . ?
O11 Te3 O11 81.18(6) . 2_646 ?
O8 Te4 O9 95.09(12) . . ?
O8 Te4 O10 96.21(12) . . ?
O9 Te4 O10 97.99(11) . . ?
O2 Te2 O3 97.34(12) . . ?
O2 Te2 O1 95.19(12) . . ?
O1 Te2 O3 98.59(11) . . ?
O5 Mo1 O4 83.03(11) . 2_645 ?
O5 Mo1 O2 84.01(11) . 2_655 ?
O5 Mo1 O1 160.80(12) . 2_645 ?
O4 Mo1 O2 73.37(10) 2_645 2_655 ?
O6 Mo1 O5 100.57(12) . . ?
O6 Mo1 O4 164.06(12) . 2_645 ?
O6 Mo1 O2 91.46(12) . 2_655 ?
O6 Mo1 O1 91.25(12) . 2_645 ?
O6 Mo1 O7 104.16(14) . . ?
O1 Mo1 O4 81.63(10) 2_645 2_645 ?
O1 Mo1 O2 80.58(10) 2_645 2_655 ?
O7 Mo1 O5 96.64(13) . . ?
O7 Mo1 O4 90.72(12) . 2_645 ?
O7 Mo1 O2 163.91(12) . 2_655 ?
O7 Mo1 O1 95.03(12) . 2_645 ?
O12 Mo2 O8 82.98(11) . 2_646 ?
O12 Mo2 O9 160.58(11) . 2_656 ?
O12 Mo2 O11 83.33(11) . 2_656 ?
O9 Mo2 O8 80.33(10) 2_656 2_646 ?
O9 Mo2 O11 82.51(10) 2_656 2_656 ?
O11 Mo2 O8 73.62(10) 2_656 2_646 ?
O14 Mo2 O8 93.38(12) . 2_646 ?
O14 Mo2 O12 101.18(12) . . ?
O14 Mo2 O9 89.68(12) . 2_656 ?
O14 Mo2 O11 165.75(12) . 2_656 ?
O13 Mo2 O8 164.32(12) . 2_646 ?
O13 Mo2 O12 96.91(13) . . ?
O13 Mo2 O9 96.49(12) . 2_656 ?
O13 Mo2 O11 90.77(12) . 2_656 ?
O13 Mo2 O14 101.99(14) . . ?
Te4 O8 Te3 126.00(13) . 1_565 ?
Te4 O8 Mo2 134.67(14) . 2_656 ?
Mo2 O8 Te3 96.19(10) 2_656 1_565 ?
Mo2 O12 Te3 148.49(15) . . ?
Te4 O9 Mo2 140.07(14) . 2_646 ?
Te4 O10 Te3 135.72(15) . . ?
Mo1 O5 Te1 149.81(16) . . ?
Te3 O11 Te3 130.78(12) . 2_656 ?
Te3 O11 Mo2 114.78(12) . 2_646 ?
Mo2 O11 Te3 113.25(11) 2_646 2_656 ?
Te1 O4 Te1 132.25(13) . 2_645 ?
Te1 O4 Mo1 116.01(12) . 2_655 ?
Mo1 O4 Te1 111.29(11) 2_655 2_645 ?
Te2 O3 Te1 134.05(15) . . ?
Te2 O2 Te1 127.19(13) . 1_545 ?
Te2 O2 Mo1 136.57(14) . 2_645 ?
Mo1 O2 Te1 95.34(9) 2_645 1_545 ?
Te2 O1 Mo1 142.17(14) . 2_655 ?

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
O8 Te3 O11 Te3 167.72(18) 1_545 . . 2_656 ?
O8 Te3 O11 Mo2 1.20(12) 1_545 . . 2_646 ?
O8 Mo2 O12 Te3 -65.5(3) 2_646 . . . ?
O12 Te3 O11 Te3 -17.10(18) . . . 2_656 ?
O12 Te3 O11 Mo2 176.39(14) . . . 2_646 ?
O9 Te4 O8 Te3 -130.49(16) . . . 1_565 ?
O9 Te4 O8 Mo2 24.4(2) . . . 2_656 ?
O9 Mo2 O12 Te3 -34.6(6) 2_656 . . . ?
O10 Te3 O11 Te3 78.54(17) . . . 2_656 ?
O10 Te3 O11 Mo2 -87.97(14) . . . 2_646 ?
O10 Te4 O8 Te3 -31.86(18) . . . 1_565 ?
O10 Te4 O8 Mo2 123.06(19) . . . 2_656 ?
O5 Te1 O4 Te1 -9.25(18) . . . 2_645 ?
O5 Te1 O4 Mo1 179.20(14) . . . 2_655 ?
O11 Te3 O11 Te3 -107.5(2) 2_646 . . 2_656 ?
O11 Te3 O11 Mo2 85.95(8) 2_646 . . 2_646 ?
O11 Mo2 O12 Te3 8.8(3) 2_656 . . . ?
O4 Te1 O4 Te1 -103.7(2) 2_655 . . 2_645 ?
O4 Te1 O4 Mo1 84.73(8) 2_655 . . 2_655 ?
O3 Te1 O4 Te1 84.44(17) . . . 2_645 ?
O3 Te1 O4 Mo1 -87.11(14) . . . 2_655 ?
O3 Te2 O2 Te1 -35.07(18) . . . 1_545 ?
O3 Te2 O2 Mo1 131.2(2) . . . 2_645 ?
O3 Te2 O1 Mo1 -5.6(3) . . . 2_655 ?
O2 Te1 O4 Te1 173.99(19) 1_565 . . 2_645 ?
O2 Te1 O4 Mo1 2.43(12) 1_565 . . 2_655 ?
O2 Te2 O1 Mo1 92.7(2) . . . 2_655 ?
O1 Te2 O2 Te1 -134.45(16) . . . 1_545 ?
O1 Te2 O2 Mo1 31.8(2) . . . 2_645 ?
O14 Mo2 O12 Te3 -157.5(3) . . . . ?
O13 Mo2 O12 Te3 98.7(3) . . . . ?

_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 2.161
_oxdiff_exptl_absorpt_empirical_full_min 0.776
