# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.25505/fiz.icsd.cc27pnxj
_database_code_depnum_ccdc_archive 'CCDC 2076408'
loop_
_audit_author_name
_audit_author_address
'Patrick Gougeon'
;cnrs of rennes
France
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Mo3 S5 Tl0.58'
_chemical_formula_weight         566.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -2.8358 9.6688 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.344(2)
_cell_length_b                   3.234(2)
_cell_length_c                   11.669(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.09(2)
_cell_angle_gamma                90
_cell_volume                     324.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.802
_exptl_crystal_F_000             506
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    21.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3262
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         34.962
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.571
_diffrn_reflns_point_group_measured_fraction_full 0.597
_reflns_number_total             1632
_reflns_number_gt                1166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+0.1840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1632
_refine_ls_number_parameters     94
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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_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
Mo1 Mo 0.98478(6) 0.2435(13) 0.39921(5) 0.01102(13) Uani 1 1 d . . . . .
Mo2 Mo 0.36905(6) 0.2348(14) 0.98934(5) 0.01418(17) Uani 1 1 d . . . . .
Mo3 Mo 1.00150(6) 0.2483(12) 0.90101(5) 0.00995(14) Uani 1 1 d . . . . .
S1 S 0.86441(18) 0.248(2) 0.66775(13) 0.0092(3) Uani 1 1 d . . . . .
S2 S 0.4987(2) 0.257(3) 0.85456(15) 0.0113(4) Uani 1 1 d . . . . .
S3 S 0.19030(18) 0.236(2) 0.11088(14) 0.0081(3) Uani 1 1 d . . . . .
S4 S 0.19973(18) 0.246(3) 0.59133(14) 0.0101(3) Uani 1 1 d . . . . .
S5 S 0.82726(17) 0.248(2) 0.15560(13) 0.0074(3) Uani 1 1 d . . . . .
Tl1 Tl 0.5385(7) -0.169(3) 0.6321(5) 0.056(3) Uani 0.235(14) 1 d . . . . .
Tl2 Tl 0.5386(7) -0.374(5) 0.6179(8) 0.102(4) Uani 0.342(14) 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
Mo1 S4 2.3513(17) 1_655 ?
Mo1 S4 2.392(5) 2_646 ?
Mo1 S4 2.403(6) 2_656 ?
Mo1 S1 2.454(6) 2_746 ?
Mo1 S1 2.475(5) 2_756 ?
Mo1 S5 2.6392(17) . ?
Mo1 Mo1 2.7757(10) 2_756 ?
Mo1 Mo1 2.7757(10) 2_746 ?
Mo1 Tl2 4.551(7) 2_756 ?
Mo1 Tl1 4.618(6) 2_756 ?
Mo1 Tl1 4.767(7) 2_656 ?
Mo1 Tl2 4.831(8) 2_656 ?
Mo2 S2 2.3329(17) . ?
Mo2 S2 2.338(6) 2_647 ?
Mo2 S2 2.435(7) 2_657 ?
Mo2 S5 2.505(6) 2_646 ?
Mo2 S5 2.558(5) 2_656 ?
Mo2 S3 2.5805(17) 1_556 ?
Mo2 Mo2 2.8614(11) 2_647 ?
Mo2 Mo2 2.8614(11) 2_657 ?
Mo2 Mo3 3.1754(11) 1_455 ?
Mo2 Tl1 4.167(6) 2_657 ?
Mo2 Tl2 4.333(10) 2_657 ?
Mo2 Tl1 5.081(6) 2_647 ?
Mo3 S3 2.349(5) 2_656 ?
Mo3 S3 2.3922(17) 1_656 ?
Mo3 S3 2.405(5) 2_646 ?
Mo3 S1 2.5130(16) . ?
Mo3 S5 2.536(5) 2_756 ?
Mo3 S5 2.539(5) 2_746 ?
Mo3 Mo3 2.8289(10) 2_757 ?
Mo3 Mo3 2.8289(10) 2_747 ?
Mo3 Tl1 4.443(7) . ?
Mo3 Tl2 4.462(6) 1_565 ?
Mo3 Tl1 4.633(7) 1_565 ?
S1 Tl2 3.116(11) 1_565 ?
S1 Tl1 3.205(10) . ?
S1 Tl1 3.464(7) 1_565 ?
S1 Tl2 3.503(11) . ?
S1 Tl2 3.950(6) 2_656 ?
S1 Tl1 4.019(6) 2_656 ?
S1 Tl2 4.848(14) 2_666 ?
S1 Tl1 4.989(10) 2_646 ?
S1 Tl2 5.350(13) 2_646 ?
S2 Tl1 3.087(6) . ?
S2 Tl2 3.162(7) 1_565 ?
S2 Tl1 3.329(11) 1_565 ?
S2 Tl2 3.569(18) . ?
S2 Tl1 5.376(11) 1_545 ?
S2 Tl2 5.402(9) 2_656 ?
S2 Tl1 5.556(6) 2_656 ?
S2 Tl2 6.03(2) 1_545 ?
S2 Tl2 6.075(16) 2_666 ?
S3 Tl1 3.090(6) 2_656 ?
S3 Tl2 3.205(8) 2_656 ?
S3 Tl1 4.245(10) 2_646 ?
S3 Tl2 4.294(11) 2_666 ?
S3 Tl2 4.798(17) 2_646 ?
S3 Tl2 5.664(11) 1_565 ?
S3 Tl1 5.811(7) . ?
S3 Tl2 5.863(6) . ?
S4 Tl2 3.296(7) 1_565 ?
S4 Tl1 3.297(7) . ?
S4 Tl1 3.556(11) 1_565 ?
S4 Tl2 3.657(14) . ?
S4 Tl2 4.095(8) 2_656 ?
S4 Tl1 4.225(6) 2_656 ?
S4 Tl2 4.971(18) 2_666 ?
S4 Tl1 5.152(11) 2_646 ?
S4 Tl2 5.453(10) 2_646 ?
S5 Tl1 4.953(7) 2_656 ?
S5 Tl2 5.091(10) 2_656 ?
S5 Tl1 5.460(6) 2_756 ?
S5 Tl2 5.474(6) 2_756 ?
S5 Tl1 5.766(7) 2_646 ?
S5 Tl1 5.787(5) 1_554 ?
S5 Tl2 5.817(7) 2_666 ?
Tl1 Tl2 0.683(11) . ?
Tl1 Tl2 2.577(10) 1_565 ?
Tl1 Tl2 2.879(9) 2_656 ?
Tl1 Tl1 3.234(2) 1_545 ?
Tl1 Tl1 3.234(2) 1_565 ?
Tl1 Tl1 3.301(10) 2_646 ?
Tl1 Tl1 3.301(10) 2_656 ?
Tl1 Tl2 3.546(5) 2_646 ?
Tl1 Tl2 3.900(10) 1_545 ?
Tl2 Tl2 3.024(15) 2_656 ?
Tl2 Tl2 3.024(15) 2_646 ?
Tl2 Tl2 3.234(2) 1_565 ?
Tl2 Tl2 3.234(2) 1_545 ?

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
S4 Mo1 S4 108.66(18) 1_655 2_646 ?
S4 Mo1 S4 108.29(19) 1_655 2_656 ?
S4 Mo1 S4 84.81(7) 2_646 2_656 ?
S4 Mo1 S1 85.61(13) 1_655 2_746 ?
S4 Mo1 S1 95.2(2) 2_646 2_746 ?
S4 Mo1 S1 165.39(7) 2_656 2_746 ?
S4 Mo1 S1 85.38(14) 1_655 2_756 ?
S4 Mo1 S1 165.50(6) 2_646 2_756 ?
S4 Mo1 S1 94.4(2) 2_656 2_756 ?
S1 Mo1 S1 82.00(6) 2_746 2_756 ?
S4 Mo1 S5 159.07(6) 1_655 . ?
S4 Mo1 S5 86.87(12) 2_646 . ?
S4 Mo1 S5 86.50(12) 2_656 . ?
S1 Mo1 S5 78.91(12) 2_746 . ?
S1 Mo1 S5 78.63(12) 2_756 . ?
S4 Mo1 Mo1 54.88(14) 1_655 2_756 ?
S4 Mo1 Mo1 100.88(10) 2_646 2_756 ?
S4 Mo1 Mo1 53.42(6) 2_656 2_756 ?
S1 Mo1 Mo1 140.27(5) 2_746 2_756 ?
S1 Mo1 Mo1 90.08(12) 2_756 2_756 ?
S5 Mo1 Mo1 137.60(15) . 2_756 ?
S4 Mo1 Mo1 55.16(14) 1_655 2_746 ?
S4 Mo1 Mo1 53.50(6) 2_646 2_746 ?
S4 Mo1 Mo1 101.06(10) 2_656 2_746 ?
S1 Mo1 Mo1 90.51(12) 2_746 2_746 ?
S1 Mo1 Mo1 140.36(6) 2_756 2_746 ?
S5 Mo1 Mo1 138.09(15) . 2_746 ?
Mo1 Mo1 Mo1 71.26(4) 2_756 2_746 ?
S4 Mo1 Tl2 63.73(11) 1_655 2_756 ?
S4 Mo1 Tl2 132.9(3) 2_646 2_756 ?
S4 Mo1 Tl2 142.2(3) 2_656 2_756 ?
S1 Mo1 Tl2 40.3(2) 2_746 2_756 ?
S1 Mo1 Tl2 49.7(3) 2_756 2_756 ?
S5 Mo1 Tl2 95.47(11) . 2_756 ?
Mo1 Mo1 Tl2 108.00(10) 2_756 2_756 ?
Mo1 Mo1 Tl2 102.2(2) 2_746 2_756 ?
S4 Mo1 Tl1 65.51(8) 1_655 2_756 ?
S4 Mo1 Tl1 141.2(2) 2_646 2_756 ?
S4 Mo1 Tl1 133.9(2) 2_656 2_756 ?
S1 Mo1 Tl1 47.38(19) 2_746 2_756 ?
S1 Mo1 Tl1 41.28(18) 2_756 2_756 ?
S5 Mo1 Tl1 93.57(7) . 2_756 ?
Mo1 Mo1 Tl1 104.47(12) 2_756 2_756 ?
Mo1 Mo1 Tl1 108.74(9) 2_746 2_756 ?
Tl2 Mo1 Tl1 8.51(14) 2_756 2_756 ?
S4 Mo1 Tl1 122.67(8) 1_655 2_656 ?
S4 Mo1 Tl1 46.14(19) 2_646 2_656 ?
S4 Mo1 Tl1 39.7(2) 2_656 2_656 ?
S1 Mo1 Tl1 135.56(19) 2_746 2_656 ?
S1 Mo1 Tl1 129.10(18) 2_756 2_656 ?
S5 Mo1 Tl1 78.18(8) . 2_656 ?
Mo1 Mo1 Tl1 77.96(12) 2_756 2_656 ?
Mo1 Mo1 Tl1 81.98(8) 2_746 2_656 ?
Tl2 Mo1 Tl1 173.50(7) 2_756 2_656 ?
Tl1 Mo1 Tl1 169.27(17) 2_756 2_656 ?
S4 Mo1 Tl2 120.80(12) 1_655 2_656 ?
S4 Mo1 Tl2 38.1(3) 2_646 2_656 ?
S4 Mo1 Tl2 47.3(2) 2_656 2_656 ?
S1 Mo1 Tl2 129.3(2) 2_746 2_656 ?
S1 Mo1 Tl2 137.0(3) 2_756 2_656 ?
S5 Mo1 Tl2 80.10(11) . 2_656 ?
Mo1 Mo1 Tl2 81.16(9) 2_756 2_656 ?
Mo1 Mo1 Tl2 75.8(2) 2_746 2_656 ?
Tl2 Mo1 Tl2 169.7(3) 2_756 2_656 ?
Tl1 Mo1 Tl2 173.58(7) 2_756 2_656 ?
Tl1 Mo1 Tl2 8.13(13) 2_656 2_656 ?
S2 Mo2 S2 106.9(2) . 2_647 ?
S2 Mo2 S2 103.8(2) . 2_657 ?
S2 Mo2 S2 85.27(7) 2_647 2_657 ?
S2 Mo2 S5 90.03(15) . 2_646 ?
S2 Mo2 S5 97.7(2) 2_647 2_646 ?
S2 Mo2 S5 164.48(10) 2_657 2_646 ?
S2 Mo2 S5 87.81(15) . 2_656 ?
S2 Mo2 S5 165.11(6) 2_647 2_656 ?
S2 Mo2 S5 93.8(2) 2_657 2_656 ?
S5 Mo2 S5 79.40(6) 2_646 2_656 ?
S2 Mo2 S3 171.82(9) . 1_556 ?
S2 Mo2 S3 80.24(13) 2_647 1_556 ?
S2 Mo2 S3 80.56(14) 2_657 1_556 ?
S5 Mo2 S3 84.91(13) 2_646 1_556 ?
S5 Mo2 S3 84.94(13) 2_656 1_556 ?
S2 Mo2 Mo2 54.77(16) . 2_647 ?
S2 Mo2 Mo2 52.14(7) 2_647 2_647 ?
S2 Mo2 Mo2 99.27(12) 2_657 2_647 ?
S5 Mo2 Mo2 94.48(12) 2_646 2_647 ?
S5 Mo2 Mo2 142.28(5) 2_656 2_647 ?
S3 Mo2 Mo2 131.96(15) 1_556 2_647 ?
S2 Mo2 Mo2 52.31(16) . 2_657 ?
S2 Mo2 Mo2 97.66(12) 2_647 2_657 ?
S2 Mo2 Mo2 51.50(5) 2_657 2_657 ?
S5 Mo2 Mo2 142.09(5) 2_646 2_657 ?
S5 Mo2 Mo2 93.34(12) 2_656 2_657 ?
S3 Mo2 Mo2 131.87(15) 1_556 2_657 ?
Mo2 Mo2 Mo2 68.82(4) 2_647 2_657 ?
S2 Mo2 Mo3 124.23(5) . 1_455 ?
S2 Mo2 Mo3 115.82(11) 2_647 1_455 ?
S2 Mo2 Mo3 113.58(12) 2_657 1_455 ?
S5 Mo2 Mo3 51.47(10) 2_646 1_455 ?
S5 Mo2 Mo3 51.14(10) 2_656 1_455 ?
S3 Mo2 Mo3 47.75(4) 1_556 1_455 ?
Mo2 Mo2 Mo3 144.61(8) 2_647 1_455 ?
Mo2 Mo2 Mo3 143.10(8) 2_657 1_455 ?
S2 Mo2 Tl1 139.99(10) . 2_657 ?
S2 Mo2 Tl1 52.9(2) 2_647 2_657 ?
S2 Mo2 Tl1 47.30(16) 2_657 2_657 ?
S5 Mo2 Tl1 123.72(14) 2_646 2_657 ?
S5 Mo2 Tl1 116.70(18) 2_656 2_657 ?
S3 Mo2 Tl1 47.70(9) 1_556 2_657 ?
Mo2 Mo2 Tl1 97.78(14) 2_647 2_657 ?
Mo2 Mo2 Tl1 92.93(10) 2_657 2_657 ?
Mo3 Mo2 Tl1 95.23(9) 1_455 2_657 ?
S2 Mo2 Tl2 140.81(10) . 2_657 ?
S2 Mo2 Tl2 45.3(2) 2_647 2_657 ?
S2 Mo2 Tl2 55.5(3) 2_657 2_657 ?
S5 Mo2 Tl2 116.9(2) 2_646 2_657 ?
S5 Mo2 Tl2 123.08(18) 2_656 2_657 ?
S3 Mo2 Tl2 47.31(9) 1_556 2_657 ?
Mo2 Mo2 Tl2 93.06(13) 2_647 2_657 ?
Mo2 Mo2 Tl2 98.35(18) 2_657 2_657 ?
Mo3 Mo2 Tl2 94.92(9) 1_455 2_657 ?
Tl1 Mo2 Tl2 8.95(12) 2_657 2_657 ?
S2 Mo2 Tl1 130.4(2) . 2_647 ?
S2 Mo2 Tl1 23.74(11) 2_647 2_647 ?
S2 Mo2 Tl1 83.40(18) 2_657 2_647 ?
S5 Mo2 Tl1 93.15(16) 2_646 2_647 ?
S5 Mo2 Tl1 141.38(11) 2_656 2_647 ?
S3 Mo2 Tl1 56.54(16) 1_556 2_647 ?
Mo2 Mo2 Tl1 75.60(11) 2_647 2_647 ?
Mo2 Mo2 Tl1 113.68(8) 2_657 2_647 ?
Mo3 Mo2 Tl1 94.79(9) 1_455 2_647 ?
Tl1 Mo2 Tl1 39.40(5) 2_657 2_647 ?
Tl2 Mo2 Tl1 30.47(15) 2_657 2_647 ?
S3 Mo3 S3 108.14(17) 2_656 1_656 ?
S3 Mo3 S3 85.71(7) 2_656 2_646 ?
S3 Mo3 S3 106.31(18) 1_656 2_646 ?
S3 Mo3 S1 83.28(13) 2_656 . ?
S3 Mo3 S1 165.20(6) 1_656 . ?
S3 Mo3 S1 83.44(15) 2_646 . ?
S3 Mo3 S5 95.9(2) 2_656 2_756 ?
S3 Mo3 S5 89.45(12) 1_656 2_756 ?
S3 Mo3 S5 162.89(8) 2_646 2_756 ?
S1 Mo3 S5 79.83(14) . 2_756 ?
S3 Mo3 S5 163.00(6) 2_656 2_746 ?
S3 Mo3 S5 88.19(13) 1_656 2_746 ?
S3 Mo3 S5 94.4(2) 2_646 2_746 ?
S1 Mo3 S5 79.85(13) . 2_746 ?
S5 Mo3 S5 79.16(6) 2_756 2_746 ?
S3 Mo3 Mo3 54.07(6) 2_656 2_757 ?
S3 Mo3 Mo3 54.08(13) 1_656 2_757 ?
S3 Mo3 Mo3 101.27(9) 2_646 2_757 ?
S1 Mo3 Mo3 136.09(16) . 2_757 ?
S5 Mo3 Mo3 93.33(12) 2_756 2_757 ?
S5 Mo3 Mo3 141.81(5) 2_746 2_757 ?
S3 Mo3 Mo3 100.37(10) 2_656 2_747 ?
S3 Mo3 Mo3 52.68(13) 1_656 2_747 ?
S3 Mo3 Mo3 53.65(6) 2_646 2_747 ?
S1 Mo3 Mo3 136.09(16) . 2_747 ?
S5 Mo3 Mo3 141.80(5) 2_756 2_747 ?
S5 Mo3 Mo3 93.27(11) 2_746 2_747 ?
Mo3 Mo3 Mo3 69.72(4) 2_757 2_747 ?
S3 Mo3 Mo2 137.00(16) 2_656 1_655 ?
S3 Mo3 Mo2 52.98(4) 1_656 1_655 ?
S3 Mo3 Mo2 134.09(15) 2_646 1_655 ?
S1 Mo3 Mo2 112.25(4) . 1_655 ?
S5 Mo3 Mo2 51.74(11) 2_756 1_655 ?
S5 Mo3 Mo2 50.51(11) 2_746 1_655 ?
Mo3 Mo3 Mo2 95.66(5) 2_757 1_655 ?
Mo3 Mo3 Mo2 94.75(6) 2_747 1_655 ?
S3 Mo3 Tl1 69.71(16) 2_656 . ?
S3 Mo3 Tl1 147.22(17) 1_656 . ?
S3 Mo3 Tl1 41.64(16) 2_646 . ?
S1 Mo3 Tl1 45.04(14) . . ?
S5 Mo3 Tl1 123.26(14) 2_756 . ?
S5 Mo3 Tl1 99.25(13) 2_746 . ?
Mo3 Mo3 Tl1 115.58(8) 2_757 . ?
Mo3 Mo3 Tl1 94.84(14) 2_747 . ?
Mo2 Mo3 Tl1 148.73(10) 1_655 . ?
S3 Mo3 Tl2 43.7(2) 2_656 1_565 ?
S3 Mo3 Tl2 151.0(2) 1_656 1_565 ?
S3 Mo3 Tl2 70.24(19) 2_646 1_565 ?
S1 Mo3 Tl2 42.6(2) . 1_565 ?
S5 Mo3 Tl2 99.22(15) 2_756 1_565 ?
S5 Mo3 Tl2 120.6(2) 2_746 1_565 ?
Mo3 Mo3 Tl2 97.5(2) 2_757 1_565 ?
Mo3 Mo3 Tl2 116.36(9) 2_747 1_565 ?
Mo2 Mo3 Tl2 148.77(10) 1_655 1_565 ?
Tl1 Mo3 Tl2 33.64(12) . 1_565 ?
S3 Mo3 Tl1 36.79(9) 2_656 1_565 ?
S3 Mo3 Tl1 144.91(15) 1_656 1_565 ?
S3 Mo3 Tl1 76.38(18) 2_646 1_565 ?
S1 Mo3 Tl1 47.34(12) . 1_565 ?
S5 Mo3 Tl1 94.68(17) 2_756 1_565 ?
S5 Mo3 Tl1 126.82(8) 2_746 1_565 ?
Mo3 Mo3 Tl1 90.86(8) 2_757 1_565 ?
Mo3 Mo3 Tl1 118.68(13) 2_747 1_565 ?
Mo2 Mo3 Tl1 146.02(15) 1_655 1_565 ?
Tl1 Mo3 Tl1 41.69(6) . 1_565 ?
Tl2 Mo3 Tl1 8.34(16) 1_565 1_565 ?
Mo1 S1 Mo1 82.00(6) 2_756 2_746 ?
Mo1 S1 Mo3 103.44(17) 2_756 . ?
Mo1 S1 Mo3 103.32(15) 2_746 . ?
Mo1 S1 Tl2 109.0(3) 2_756 1_565 ?
Mo1 S1 Tl2 146.6(3) 2_746 1_565 ?
Mo3 S1 Tl2 104.4(2) . 1_565 ?
Mo1 S1 Tl1 150.3(2) 2_756 . ?
Mo1 S1 Tl1 108.1(3) 2_746 . ?
Mo3 S1 Tl1 101.27(15) . . ?
Tl2 S1 Tl1 48.08(16) 1_565 . ?
Mo1 S1 Tl1 101.2(3) 2_756 1_565 ?
Mo1 S1 Tl1 154.59(13) 2_746 1_565 ?
Mo3 S1 Tl1 100.42(15) . 1_565 ?
Tl2 S1 Tl1 10.3(2) 1_565 1_565 ?
Tl1 S1 Tl1 57.85(11) . 1_565 ?
Mo1 S1 Tl2 153.14(10) 2_756 . ?
Mo1 S1 Tl2 97.7(4) 2_746 . ?
Mo3 S1 Tl2 102.74(17) . . ?
Tl2 S1 Tl2 58.15(11) 1_565 . ?
Tl1 S1 Tl2 10.54(19) . . ?
Tl1 S1 Tl2 68.09(15) 1_565 . ?
Mo1 S1 Tl2 105.9(3) 2_756 2_656 ?
Mo1 S1 Tl2 98.04(18) 2_746 2_656 ?
Mo3 S1 Tl2 145.71(19) . 2_656 ?
Tl2 S1 Tl2 48.9(2) 1_565 2_656 ?
Tl1 S1 Tl2 46.00(18) . 2_656 ?
Tl1 S1 Tl2 56.69(13) 1_565 2_656 ?
Tl2 S1 Tl2 47.4(3) . 2_656 ?
Mo1 S1 Tl1 97.95(13) 2_756 2_656 ?
Mo1 S1 Tl1 102.94(19) 2_746 2_656 ?
Mo3 S1 Tl1 148.04(12) . 2_656 ?
Tl2 S1 Tl1 45.43(16) 1_565 2_656 ?
Tl1 S1 Tl1 52.92(14) . 2_656 ?
Tl1 S1 Tl1 51.69(16) 1_565 2_656 ?
Tl2 S1 Tl1 55.74(11) . 2_656 ?
Tl2 S1 Tl1 9.79(16) 2_656 2_656 ?
Mo1 S1 Tl2 77.7(2) 2_756 2_666 ?
Mo1 S1 Tl2 123.65(9) 2_746 2_666 ?
Mo3 S1 Tl2 132.3(2) . 2_666 ?
Tl2 S1 Tl2 37.20(19) 1_565 2_666 ?
Tl1 S1 Tl2 73.44(13) . 2_666 ?
Tl1 S1 Tl2 35.88(10) 1_565 2_666 ?
Tl2 S1 Tl2 80.33(8) . 2_666 ?
Tl2 S1 Tl2 41.59(12) 2_656 2_666 ?
Tl1 S1 Tl2 32.09(10) 2_656 2_666 ?
Mo1 S1 Tl1 122.30(8) 2_756 2_646 ?
Mo1 S1 Tl1 75.69(18) 2_746 2_646 ?
Mo3 S1 Tl1 133.1(2) . 2_646 ?
Tl2 S1 Tl1 71.9(3) 1_565 2_646 ?
Tl1 S1 Tl1 40.64(15) . 2_646 ?
Tl1 S1 Tl1 81.55(8) 1_565 2_646 ?
Tl2 S1 Tl1 34.30(19) . 2_646 ?
Tl2 S1 Tl1 30.80(18) 2_656 2_646 ?
Tl1 S1 Tl1 40.30(8) 2_656 2_646 ?
Tl2 S1 Tl1 72.36(9) 2_666 2_646 ?
Mo1 S1 Tl2 126.59(17) 2_756 2_646 ?
Mo1 S1 Tl2 72.81(16) 2_746 2_646 ?
Mo3 S1 Tl2 127.6(3) . 2_646 ?
Tl2 S1 Tl2 75.6(3) 1_565 2_646 ?
Tl1 S1 Tl2 39.87(15) . 2_646 ?
Tl1 S1 Tl2 85.60(15) 1_565 2_646 ?
Tl2 S1 Tl2 32.1(3) . 2_646 ?
Tl2 S1 Tl2 36.97(12) 2_656 2_646 ?
Tl1 S1 Tl2 46.57(11) 2_656 2_646 ?
Tl2 S1 Tl2 78.56(9) 2_666 2_646 ?
Tl1 S1 Tl2 6.44(12) 2_646 2_646 ?
Mo2 S2 Mo2 75.55(12) . 2_657 ?
Mo2 S2 Mo2 73.72(13) . 2_647 ?
Mo2 S2 Mo2 85.27(7) 2_657 2_647 ?
Mo2 S2 Tl1 145.0(4) . . ?
Mo2 S2 Tl1 138.5(2) 2_657 . ?
Mo2 S2 Tl1 97.3(3) 2_647 . ?
Mo2 S2 Tl2 150.5(4) . 1_565 ?
Mo2 S2 Tl2 102.9(4) 2_657 1_565 ?
Mo2 S2 Tl2 135.7(3) 2_647 1_565 ?
Tl1 S2 Tl2 48.7(2) . 1_565 ?
Mo2 S2 Tl1 142.1(3) . 1_565 ?
Mo2 S2 Tl1 93.0(3) 2_657 1_565 ?
Mo2 S2 Tl1 142.28(13) 2_647 1_565 ?
Tl1 S2 Tl1 60.39(13) . 1_565 ?
Tl2 S2 Tl1 11.7(3) 1_565 1_565 ?
Mo2 S2 Tl2 138.0(3) . . ?
Mo2 S2 Tl2 142.86(14) 2_657 . ?
Mo2 S2 Tl2 90.4(3) 2_647 . ?
Tl1 S2 Tl2 8.38(16) . . ?
Tl2 S2 Tl2 57.0(2) 1_565 . ?
Tl1 S2 Tl2 68.77(11) 1_565 . ?
Mo2 S2 Tl1 116.9(3) . 1_545 ?
Mo2 S2 Tl1 145.87(15) 2_657 1_545 ?
Mo2 S2 Tl1 69.9(2) 2_647 1_545 ?
Tl1 S2 Tl1 32.57(15) . 1_545 ?
Tl2 S2 Tl1 81.2(3) 1_565 1_545 ?
Tl1 S2 Tl1 92.97(13) 1_565 1_545 ?
Tl2 S2 Tl1 24.20(16) . 1_545 ?
Mo2 S2 Tl2 147.44(12) . 2_656 ?
Mo2 S2 Tl2 130.5(3) 2_657 2_656 ?
Mo2 S2 Tl2 121.3(2) 2_647 2_656 ?
Tl1 S2 Tl2 24.20(11) . 2_656 ?
Tl2 S2 Tl2 28.46(16) 1_565 2_656 ?
Tl1 S2 Tl2 39.66(11) 1_565 2_656 ?
Tl2 S2 Tl2 31.79(7) . 2_656 ?
Tl1 S2 Tl2 55.18(14) 1_545 2_656 ?
Mo2 S2 Tl1 148.15(9) . 2_656 ?
Mo2 S2 Tl1 124.7(2) 2_657 2_656 ?
Mo2 S2 Tl1 127.2(2) 2_647 2_656 ?
Tl1 S2 Tl1 30.67(11) . 2_656 ?
Tl2 S2 Tl1 22.0(2) 1_565 2_656 ?
Tl1 S2 Tl1 32.90(7) 1_565 2_656 ?
Tl2 S2 Tl1 38.51(11) . 2_656 ?
Tl1 S2 Tl1 62.09(7) 1_545 2_656 ?
Tl2 S2 Tl1 6.97(11) 2_656 2_656 ?
Mo2 S2 Tl2 115.1(3) . 1_545 ?
Mo2 S2 Tl2 145.68(16) 2_657 1_545 ?
Mo2 S2 Tl2 68.41(18) 2_647 1_545 ?
Tl1 S2 Tl2 34.5(2) . 1_545 ?
Tl2 S2 Tl2 83.1(4) 1_565 1_545 ?
Tl1 S2 Tl2 94.86(15) 1_565 1_545 ?
Tl2 S2 Tl2 26.09(16) . 1_545 ?
Tl1 S2 Tl2 1.90(12) 1_545 1_545 ?
Tl2 S2 Tl2 56.98(19) 2_656 1_545 ?
Tl1 S2 Tl2 63.90(13) 2_656 1_545 ?
Mo2 S2 Tl2 140.0(2) . 2_666 ?
Mo2 S2 Tl2 103.1(2) 2_657 2_666 ?
Mo2 S2 Tl2 146.24(13) 2_647 2_666 ?
Tl1 S2 Tl2 55.00(16) . 2_666 ?
Tl2 S2 Tl2 10.7(2) 1_565 2_666 ?
Tl1 S2 Tl2 11.03(7) 1_565 2_666 ?
Tl2 S2 Tl2 63.16(8) . 2_666 ?
Tl1 S2 Tl2 87.07(10) 1_545 2_666 ?
Tl2 S2 Tl2 32.06(9) 2_656 2_666 ?
Tl1 S2 Tl2 25.09(7) 2_656 2_666 ?
Tl2 S2 Tl2 88.91(11) 1_545 2_666 ?
Mo3 S3 Mo3 73.25(10) 2_646 1_454 ?
Mo3 S3 Mo3 85.71(7) 2_646 2_656 ?
Mo3 S3 Mo3 72.27(10) 1_454 2_656 ?
Mo3 S3 Mo2 127.6(3) 2_646 1_554 ?
Mo3 S3 Mo2 79.27(5) 1_454 1_554 ?
Mo3 S3 Mo2 126.7(2) 2_656 1_554 ?
Mo3 S3 Tl1 116.13(18) 2_646 2_656 ?
Mo3 S3 Tl1 170.6(3) 1_454 2_656 ?
Mo3 S3 Tl1 107.2(3) 2_656 2_656 ?
Mo2 S3 Tl1 94.15(13) 1_554 2_656 ?
Mo3 S3 Tl2 105.9(3) 2_646 2_656 ?
Mo3 S3 Tl2 173.1(3) 1_454 2_656 ?
Mo3 S3 Tl2 114.6(2) 2_656 2_656 ?
Mo2 S3 Tl2 96.40(17) 1_554 2_656 ?
Tl1 S3 Tl2 12.29(18) 2_656 2_656 ?
Mo3 S3 Tl1 79.02(18) 2_646 2_646 ?
Mo3 S3 Tl1 137.0(3) 1_454 2_646 ?
Mo3 S3 Tl1 137.80(13) 2_656 2_646 ?
Mo2 S3 Tl1 92.98(17) 1_554 2_646 ?
Tl1 S3 Tl1 49.30(13) 2_656 2_646 ?
Tl2 S3 Tl1 37.3(2) 2_656 2_646 ?
Mo3 S3 Tl2 135.17(19) 2_646 2_666 ?
Mo3 S3 Tl2 136.7(3) 1_454 2_666 ?
Mo3 S3 Tl2 77.9(2) 2_656 2_666 ?
Mo2 S3 Tl2 94.81(19) 1_554 2_666 ?
Tl1 S3 Tl2 36.44(14) 2_656 2_666 ?
Tl2 S3 Tl2 48.46(13) 2_656 2_666 ?
Tl1 S3 Tl2 85.71(14) 2_646 2_666 ?
Mo3 S3 Tl2 74.4(2) 2_646 2_646 ?
Mo3 S3 Tl2 132.4(3) 1_454 2_646 ?
Mo3 S3 Tl2 137.93(11) 2_656 2_646 ?
Mo2 S3 Tl2 94.23(18) 1_554 2_646 ?
Tl1 S3 Tl2 54.17(15) 2_656 2_646 ?
Tl2 S3 Tl2 42.1(2) 2_656 2_646 ?
Tl1 S3 Tl2 5.08(11) 2_646 2_646 ?
Tl2 S3 Tl2 90.52(15) 2_666 2_646 ?
Mo3 S3 Tl2 108.89(10) 2_646 1_565 ?
Mo3 S3 Tl2 163.0(3) 1_454 1_565 ?
Mo3 S3 Tl2 90.95(19) 2_656 1_565 ?
Mo2 S3 Tl2 110.10(10) 1_554 1_565 ?
Tl1 S3 Tl2 17.73(10) 2_656 1_565 ?
Tl2 S3 Tl2 23.84(12) 2_656 1_565 ?
Tl1 S3 Tl2 58.42(11) 2_646 1_565 ?
Tl2 S3 Tl2 31.72(13) 2_666 1_565 ?
Tl2 S3 Tl2 62.56(10) 2_646 1_565 ?
Mo3 S3 Tl1 90.68(14) 2_646 . ?
Mo3 S3 Tl1 163.9(2) 1_454 . ?
Mo3 S3 Tl1 108.32(10) 2_656 . ?
Mo2 S3 Tl1 110.95(9) 1_554 . ?
Tl1 S3 Tl1 25.48(12) 2_656 . ?
Tl2 S3 Tl1 16.30(19) 2_656 . ?
Tl1 S3 Tl1 34.01(8) 2_646 . ?
Tl2 S3 Tl1 56.85(16) 2_666 . ?
Tl2 S3 Tl1 37.54(8) 2_646 . ?
Tl2 S3 Tl1 25.91(9) 1_565 . ?
Mo3 S3 Tl2 86.72(14) 2_646 . ?
Mo3 S3 Tl2 159.0(3) 1_454 . ?
Mo3 S3 Tl2 113.34(18) 2_656 . ?
Mo2 S3 Tl2 109.35(13) 1_554 . ?
Tl1 S3 Tl2 30.10(10) 2_656 . ?
Tl2 S3 Tl2 19.1(3) 2_656 . ?
Tl1 S3 Tl2 27.61(11) 2_646 . ?
Tl2 S3 Tl2 63.14(8) 2_666 . ?
Tl2 S3 Tl2 30.95(15) 2_646 . ?
Tl2 S3 Tl2 32.53(4) 1_565 . ?
Tl1 S3 Tl2 6.69(11) . . ?
Mo1 S4 Mo1 71.62(10) 1_455 2_656 ?
Mo1 S4 Mo1 71.43(10) 1_455 2_646 ?
Mo1 S4 Mo1 84.81(7) 2_656 2_646 ?
Mo1 S4 Tl2 121.39(16) 1_455 1_565 ?
Mo1 S4 Tl2 115.4(4) 2_656 1_565 ?
Mo1 S4 Tl2 158.1(4) 2_646 1_565 ?
Mo1 S4 Tl1 123.30(16) 1_455 . ?
Mo1 S4 Tl1 159.4(3) 2_656 . ?
Mo1 S4 Tl1 112.6(3) 2_646 . ?
Tl2 S4 Tl1 46.01(17) 1_565 . ?
Mo1 S4 Tl1 120.8(2) 1_455 1_565 ?
Mo1 S4 Tl1 104.8(3) 2_656 1_565 ?
Mo1 S4 Tl1 166.1(2) 2_646 1_565 ?
Tl2 S4 Tl1 10.6(2) 1_565 1_565 ?
Tl1 S4 Tl1 56.17(12) . 1_565 ?
Mo1 S4 Tl2 117.8(2) 1_455 . ?
Mo1 S4 Tl2 168.7(3) 2_656 . ?
Mo1 S4 Tl2 103.8(3) 2_646 . ?
Tl2 S4 Tl2 55.14(15) 1_565 . ?
Tl1 S4 Tl2 9.59(16) . . ?
Tl1 S4 Tl2 65.45(13) 1_565 . ?
Mo1 S4 Tl2 85.28(10) 1_455 2_656 ?
Mo1 S4 Tl2 134.5(3) 2_656 2_656 ?
Mo1 S4 Tl2 124.8(3) 2_646 2_656 ?
Tl2 S4 Tl2 46.77(19) 1_565 2_656 ?
Tl1 S4 Tl2 44.22(14) . 2_656 ?
Tl1 S4 Tl2 54.68(15) 1_565 2_656 ?
Tl2 S4 Tl2 45.5(2) . 2_656 ?
Mo1 S4 Tl1 84.07(9) 1_455 2_656 ?
Mo1 S4 Tl1 125.9(3) 2_656 2_656 ?
Mo1 S4 Tl1 132.2(2) 2_646 2_656 ?
Tl2 S4 Tl1 42.82(18) 1_565 2_656 ?
Tl1 S4 Tl1 50.21(12) . 2_656 ?
Tl1 S4 Tl1 49.28(14) 1_565 2_656 ?
Tl2 S4 Tl1 52.87(14) . 2_656 ?
Tl2 S4 Tl1 9.25(15) 2_656 2_656 ?
Mo1 S4 Tl2 86.24(13) 1_455 2_666 ?
Mo1 S4 Tl2 98.0(2) 2_656 2_666 ?
Mo1 S4 Tl2 155.43(9) 2_646 2_666 ?
Tl2 S4 Tl2 36.23(15) 1_565 2_666 ?
Tl1 S4 Tl2 71.01(16) . 2_666 ?
Tl1 S4 Tl2 34.69(10) 1_565 2_666 ?
Tl2 S4 Tl2 77.25(7) . 2_666 ?
Tl2 S4 Tl2 40.36(15) 2_656 2_666 ?
Tl1 S4 Tl2 31.22(11) 2_656 2_666 ?
Mo1 S4 Tl1 85.01(12) 1_455 2_646 ?
Mo1 S4 Tl1 154.63(10) 2_656 2_646 ?
Mo1 S4 Tl1 97.3(2) 2_646 2_646 ?
Tl2 S4 Tl1 68.4(3) 1_565 2_646 ?
Tl1 S4 Tl1 38.69(15) . 2_646 ?
Tl1 S4 Tl1 78.39(7) 1_565 2_646 ?
Tl2 S4 Tl1 32.93(19) . 2_646 ?
Tl2 S4 Tl1 29.6(2) 2_656 2_646 ?
Tl1 S4 Tl1 38.79(10) 2_656 2_646 ?
Tl2 S4 Tl1 69.99(8) 2_666 2_646 ?
Mo1 S4 Tl2 86.34(15) 1_455 2_646 ?
Mo1 S4 Tl2 157.69(11) 2_656 2_646 ?
Mo1 S4 Tl2 91.5(3) 2_646 2_646 ?
Tl2 S4 Tl2 72.9(2) 1_565 2_646 ?
Tl1 S4 Tl2 38.77(11) . 2_646 ?
Tl1 S4 Tl2 83.18(13) 1_565 2_646 ?
Tl2 S4 Tl2 31.6(3) . 2_646 ?
Tl2 S4 Tl2 36.18(9) 2_656 2_646 ?
Tl1 S4 Tl2 45.36(11) 2_656 2_646 ?
Tl2 S4 Tl2 76.54(12) 2_666 2_646 ?
Tl1 S4 Tl2 6.63(14) 2_646 2_646 ?
Mo2 S5 Mo3 126.46(7) 2_656 2_746 ?
Mo2 S5 Mo3 78.02(18) 2_656 2_756 ?
Mo3 S5 Mo3 79.16(6) 2_746 2_756 ?
Mo2 S5 Mo2 79.40(6) 2_656 2_646 ?
Mo3 S5 Mo2 77.12(18) 2_746 2_646 ?
Mo3 S5 Mo2 127.09(7) 2_756 2_646 ?
Mo2 S5 Mo1 133.0(2) 2_656 . ?
Mo3 S5 Mo1 97.76(14) 2_746 . ?
Mo3 S5 Mo1 98.12(13) 2_756 . ?
Mo2 S5 Mo1 131.4(2) 2_646 . ?
Mo2 S5 Tl1 80.64(11) 2_656 2_656 ?
Mo3 S5 Tl1 142.6(2) 2_746 2_656 ?
Mo3 S5 Tl1 136.4(2) 2_756 2_656 ?
Mo2 S5 Tl1 84.80(11) 2_646 2_656 ?
Mo1 S5 Tl1 70.38(7) . 2_656 ?
Mo2 S5 Tl2 86.34(17) 2_656 2_656 ?
Mo3 S5 Tl2 135.0(3) 2_746 2_656 ?
Mo3 S5 Tl2 143.5(3) 2_756 2_656 ?
Mo2 S5 Tl2 80.78(12) 2_646 2_656 ?
Mo1 S5 Tl2 69.19(8) . 2_656 ?
Tl1 S5 Tl2 7.64(11) 2_656 2_656 ?
Mo2 S5 Tl1 130.7(2) 2_656 2_756 ?
Mo3 S5 Tl1 57.74(13) 2_746 2_756 ?
Mo3 S5 Tl1 53.42(9) 2_756 2_756 ?
Mo2 S5 Tl1 134.5(2) 2_646 2_756 ?
Mo1 S5 Tl1 57.58(7) . 2_756 ?
Tl1 S5 Tl1 127.54(12) 2_656 2_756 ?
Tl2 S5 Tl1 126.76(8) 2_656 2_756 ?
Mo2 S5 Tl2 137.6(3) 2_656 2_756 ?
Mo3 S5 Tl2 53.56(11) 2_746 2_756 ?
Mo3 S5 Tl2 59.9(2) 2_756 2_756 ?
Mo2 S5 Tl2 129.2(2) 2_646 2_756 ?
Mo1 S5 Tl2 55.85(10) . 2_756 ?
Tl1 S5 Tl2 126.22(11) 2_656 2_756 ?
Tl2 S5 Tl2 124.3(2) 2_656 2_756 ?
Tl1 S5 Tl2 7.16(12) 2_756 2_756 ?
Mo2 S5 Tl1 102.30(10) 2_656 2_646 ?
Mo3 S5 Tl1 109.0(2) 2_746 2_646 ?
Mo3 S5 Tl1 168.46(17) 2_756 2_646 ?
Mo2 S5 Tl1 63.80(12) 2_646 2_646 ?
Mo1 S5 Tl1 73.07(11) . 2_646 ?
Tl1 S5 Tl1 34.06(5) 2_656 2_646 ?
Tl2 S5 Tl1 26.53(12) 2_656 2_646 ?
Tl1 S5 Tl1 123.44(13) 2_756 2_646 ?
Tl2 S5 Tl1 117.9(2) 2_756 2_646 ?
Mo2 S5 Tl1 61.24(11) 2_656 1_554 ?
Mo3 S5 Tl1 69.96(8) 2_746 1_554 ?
Mo3 S5 Tl1 87.38(12) 2_756 1_554 ?
Mo2 S5 Tl1 40.04(12) 2_646 1_554 ?
Mo1 S5 Tl1 165.5(2) . 1_554 ?
Tl1 S5 Tl1 114.41(10) 2_656 1_554 ?
Tl2 S5 Tl1 113.59(13) 2_656 1_554 ?
Tl1 S5 Tl1 117.66(8) 2_756 1_554 ?
Tl2 S5 Tl1 117.47(11) 2_756 1_554 ?
Tl1 S5 Tl1 102.96(17) 2_646 1_554 ?
Mo2 S5 Tl2 66.07(16) 2_656 2_666 ?
Mo3 S5 Tl2 166.5(2) 2_746 2_666 ?
Mo3 S5 Tl2 110.5(3) 2_756 2_666 ?
Mo2 S5 Tl2 102.72(11) 2_646 2_666 ?
Mo1 S5 Tl2 72.05(12) . 2_666 ?
Tl1 S5 Tl2 26.14(10) 2_656 2_666 ?
Tl2 S5 Tl2 33.66(5) 2_656 2_666 ?
Tl1 S5 Tl2 119.77(16) 2_756 2_666 ?
Tl2 S5 Tl2 122.24(12) 2_756 2_666 ?
Tl1 S5 Tl2 60.18(11) 2_646 2_666 ?
Tl1 S5 Tl2 118.67(12) 1_554 2_666 ?
Tl2 Tl1 Tl2 162.2(14) . 1_565 ?
Tl2 Tl1 Tl2 95.7(10) . 2_656 ?
Tl2 Tl1 Tl2 67.1(3) 1_565 2_656 ?
Tl2 Tl1 S2 130.5(13) . . ?
Tl2 Tl1 S2 67.2(2) 1_565 . ?
Tl2 Tl1 S2 129.7(2) 2_656 . ?
Tl2 Tl1 S3 93.5(9) . 2_646 ?
Tl2 Tl1 S3 98.1(3) 1_565 2_646 ?
Tl2 Tl1 S3 143.18(19) 2_656 2_646 ?
S2 Tl1 S3 63.36(14) . 2_646 ?
Tl2 Tl1 S1 110.4(11) . . ?
Tl2 Tl1 S1 64.1(4) 1_565 . ?
Tl2 Tl1 S1 80.77(14) 2_656 . ?
S2 Tl1 S1 97.1(2) . . ?
S3 Tl1 S1 62.64(16) 2_646 . ?
Tl2 Tl1 Tl1 14.1(11) . 1_545 ?
Tl2 Tl1 Tl1 176.3(3) 1_565 1_545 ?
Tl2 Tl1 Tl1 109.36(16) 2_656 1_545 ?
S2 Tl1 Tl1 116.5(3) . 1_545 ?
S3 Tl1 Tl1 84.3(2) 2_646 1_545 ?
S1 Tl1 Tl1 114.9(2) . 1_545 ?
Tl2 Tl1 Tl1 165.9(11) . 1_565 ?
Tl2 Tl1 Tl1 3.7(3) 1_565 1_565 ?
Tl2 Tl1 Tl1 70.64(16) 2_656 1_565 ?
S2 Tl1 Tl1 63.5(3) . 1_565 ?
S3 Tl1 Tl1 95.7(2) 2_646 1_565 ?
S1 Tl1 Tl1 65.1(2) . 1_565 ?
Tl1 Tl1 Tl1 180.0 1_545 1_565 ?
Tl2 Tl1 S4 116.9(12) . . ?
Tl2 Tl1 S4 67.0(3) 1_565 . ?
Tl2 Tl1 S4 82.77(15) 2_656 . ?
S2 Tl1 S4 60.93(12) . . ?
S3 Tl1 S4 123.78(17) 2_646 . ?
S1 Tl1 S4 131.0(4) . . ?
Tl1 Tl1 S4 114.0(2) 1_545 . ?
Tl1 Tl1 S4 66.0(2) 1_565 . ?
Tl2 Tl1 Tl1 47.0(9) . 2_646 ?
Tl2 Tl1 Tl1 115.7(4) 1_565 2_646 ?
Tl2 Tl1 Tl1 48.7(2) 2_656 2_646 ?
S2 Tl1 Tl1 161.8(4) . 2_646 ?
S3 Tl1 Tl1 130.8(2) 2_646 2_646 ?
S1 Tl1 Tl1 100.1(2) . 2_646 ?
Tl1 Tl1 Tl1 60.67(9) 1_545 2_646 ?
Tl1 Tl1 Tl1 119.34(9) 1_565 2_646 ?
S4 Tl1 Tl1 102.7(3) . 2_646 ?
Tl2 Tl1 Tl1 105.6(11) . 2_656 ?
Tl2 Tl1 Tl1 57.1(2) 1_565 2_656 ?
Tl2 Tl1 Tl1 10.01(17) 2_656 2_656 ?
S2 Tl1 Tl1 120.8(2) . 2_656 ?
S3 Tl1 Tl1 138.7(4) 2_646 2_656 ?
S1 Tl1 Tl1 76.3(3) . 2_656 ?
Tl1 Tl1 Tl1 119.34(10) 1_545 2_656 ?
Tl1 Tl1 Tl1 60.67(10) 1_565 2_656 ?
S4 Tl1 Tl1 79.65(19) . 2_656 ?
Tl1 Tl1 Tl1 58.67(19) 2_646 2_656 ?
Tl2 Tl1 S2 70.1(12) . 1_545 ?
Tl2 Tl1 S2 127.6(3) 1_565 1_545 ?
Tl2 Tl1 S2 156.18(17) 2_656 1_545 ?
S2 Tl1 S2 60.40(13) . 1_545 ?
S3 Tl1 S2 59.15(17) 2_646 1_545 ?
S1 Tl1 S2 121.64(18) . 1_545 ?
Tl1 Tl1 S2 56.10(18) 1_545 1_545 ?
Tl1 Tl1 S2 123.90(18) 1_565 1_545 ?
S4 Tl1 S2 86.8(2) . 1_545 ?
Tl1 Tl1 S2 113.9(2) 2_646 1_545 ?
Tl1 Tl1 S2 162.1(3) 2_656 1_545 ?
Tl2 Tl1 S1 54.3(9) . 1_545 ?
Tl2 Tl1 S1 121.9(5) 1_565 1_545 ?
Tl2 Tl1 S1 99.26(16) 2_656 1_545 ?
S2 Tl1 S1 122.11(18) . 1_545 ?
S3 Tl1 S1 58.78(14) 2_646 1_545 ?
S1 Tl1 S1 57.85(11) . 1_545 ?
Tl1 Tl1 S1 57.1(2) 1_545 1_545 ?
Tl1 Tl1 S1 122.9(2) 1_565 1_545 ?
S4 Tl1 S1 171.1(4) . 1_545 ?
Tl1 Tl1 S1 72.86(17) 2_646 1_545 ?
Tl1 Tl1 S1 103.8(3) 2_656 1_545 ?
S2 Tl1 S1 88.0(2) 1_545 1_545 ?
Tl2 Tl1 Tl2 36.5(10) . 2_646 ?
Tl2 Tl1 Tl2 126.4(2) 1_565 2_646 ?
Tl2 Tl1 Tl2 59.37(11) 2_656 2_646 ?
S2 Tl1 Tl2 157.8(2) . 2_646 ?
S3 Tl1 Tl2 123.98(18) 2_646 2_646 ?
S1 Tl1 Tl2 104.71(19) . 2_646 ?
Tl1 Tl1 Tl2 49.99(18) 1_545 2_646 ?
Tl1 Tl1 Tl2 130.01(18) 1_565 2_646 ?
S4 Tl1 Tl2 105.62(17) . 2_646 ?
Tl1 Tl1 Tl2 10.7(2) 2_646 2_646 ?
Tl1 Tl1 Tl2 69.3(2) 2_656 2_646 ?
S2 Tl1 Tl2 103.54(19) 1_545 2_646 ?
S1 Tl1 Tl2 68.58(12) 1_545 2_646 ?
Tl2 Tl1 S4 62.4(11) . 1_545 ?
Tl2 Tl1 S4 123.0(3) 1_565 1_545 ?
Tl2 Tl1 S4 100.65(18) 2_656 1_545 ?
S2 Tl1 S4 87.4(2) . 1_545 ?
S3 Tl1 S4 115.1(3) 2_646 1_545 ?
S1 Tl1 S4 172.7(3) . 1_545 ?
Tl1 Tl1 S4 57.87(18) 1_545 1_545 ?
Tl1 Tl1 S4 122.13(18) 1_565 1_545 ?
S4 Tl1 S4 56.17(12) . 1_545 ?
Tl1 Tl1 S4 76.0(2) 2_646 1_545 ?
Tl1 Tl1 S4 106.2(2) 2_656 1_545 ?
S2 Tl1 S4 56.07(18) 1_545 1_545 ?
S1 Tl1 S4 114.9(3) 1_545 1_545 ?
Tl2 Tl1 S4 70.42(12) 2_646 1_545 ?
Tl2 Tl1 Tl2 11.6(9) . 1_545 ?
Tl2 Tl1 Tl2 173.9(5) 1_565 1_545 ?
Tl2 Tl1 Tl2 107.0(3) 2_656 1_545 ?
S2 Tl1 Tl2 118.9(4) . 1_545 ?
S3 Tl1 Tl2 85.9(3) 2_646 1_545 ?
S1 Tl1 Tl2 114.2(3) . 1_545 ?
Tl1 Tl1 Tl2 2.4(2) 1_545 1_545 ?
Tl1 Tl1 Tl2 177.6(2) 1_565 1_545 ?
S4 Tl1 Tl2 114.6(4) . 1_545 ?
Tl1 Tl1 Tl2 58.29(12) 2_646 1_545 ?
Tl1 Tl1 Tl2 117.0(3) 2_656 1_545 ?
S2 Tl1 Tl2 58.5(3) 1_545 1_545 ?
S1 Tl1 Tl2 56.43(19) 1_545 1_545 ?
Tl2 Tl1 Tl2 47.6(3) 2_646 1_545 ?
S4 Tl1 Tl2 58.5(3) 1_545 1_545 ?
Tl2 Tl1 S1 79.3(8) . 2_646 ?
Tl2 Tl1 S1 92.0(3) 1_565 2_646 ?
Tl2 Tl1 S1 50.45(19) 2_656 2_646 ?
S2 Tl1 S1 112.39(17) . 2_646 ?
S3 Tl1 S1 165.9(4) 2_646 2_646 ?
S1 Tl1 S1 131.2(3) . 2_646 ?
Tl1 Tl1 S1 86.19(19) 1_545 2_646 ?
Tl1 Tl1 S1 93.81(19) 1_565 2_646 ?
S4 Tl1 S1 51.89(12) . 2_646 ?
Tl1 Tl1 S1 50.8(2) 2_646 2_646 ?
Tl1 Tl1 S1 55.45(19) 2_656 2_646 ?
S2 Tl1 S1 106.8(3) 1_545 2_646 ?
S1 Tl1 S1 123.2(2) 1_545 2_646 ?
Tl2 Tl1 S1 54.73(17) 2_646 2_646 ?
S4 Tl1 S1 50.76(12) 1_545 2_646 ?
Tl2 Tl1 S1 85.0(2) 1_545 2_646 ?
Tl2 Tl1 Mo2 99.5(11) . 2_647 ?
Tl2 Tl1 Mo2 97.9(2) 1_565 2_647 ?
Tl2 Tl1 Mo2 164.62(18) 2_656 2_647 ?
S2 Tl1 Mo2 35.42(15) . 2_647 ?
S3 Tl1 Mo2 38.14(8) 2_646 2_647 ?
S1 Tl1 Mo2 95.88(13) . 2_647 ?
Tl1 Tl1 Mo2 85.72(16) 1_545 2_647 ?
Tl1 Tl1 Mo2 94.28(16) 1_565 2_647 ?
S4 Tl1 Mo2 88.36(12) . 2_647 ?
Tl1 Tl1 Mo2 146.3(2) 2_646 2_647 ?
Tl1 Tl1 Mo2 154.85(14) 2_656 2_647 ?
S2 Tl1 Mo2 34.08(12) 1_545 2_647 ?
S1 Tl1 Mo2 91.44(16) 1_545 2_647 ?
Tl2 Tl1 Mo2 135.62(17) 2_646 2_647 ?
S4 Tl1 Mo2 84.58(19) 1_545 2_647 ?
Tl2 Tl1 Mo2 88.1(3) 1_545 2_647 ?
S1 Tl1 Mo2 130.7(2) 2_646 2_647 ?
Tl2 Tl1 S4 74.4(11) . 2_646 ?
Tl2 Tl1 S4 90.6(5) 1_565 2_646 ?
Tl2 Tl1 S4 51.09(13) 2_656 2_646 ?
S2 Tl1 S4 146.9(3) . 2_646 ?
S3 Tl1 S4 98.03(15) 2_646 2_646 ?
S1 Tl1 S4 50.00(14) . 2_646 ?
Tl1 Tl1 S4 86.28(19) 1_545 2_646 ?
Tl1 Tl1 S4 93.72(19) 1_565 2_646 ?
S4 Tl1 S4 133.9(2) . 2_646 ?
Tl1 Tl1 S4 50.14(17) 2_646 2_646 ?
Tl1 Tl1 S4 54.7(3) 2_656 2_646 ?
S2 Tl1 S4 135.5(3) 1_545 2_646 ?
S1 Tl1 S4 49.05(12) 1_545 2_646 ?
Tl2 Tl1 S4 55.3(2) 2_646 2_646 ?
S4 Tl1 S4 125.7(2) 1_545 2_646 ?
Tl2 Tl1 S4 84.21(18) 1_545 2_646 ?
S1 Tl1 S4 91.71(11) 2_646 2_646 ?
Mo2 Tl1 S4 136.03(14) 2_647 2_646 ?
Tl2 Tl1 S3 141.5(9) . 2_656 ?
Tl2 Tl1 S3 48.9(2) 1_565 2_656 ?
Tl2 Tl1 S3 109.29(18) 2_656 2_656 ?
S2 Tl1 S3 48.21(14) . 2_656 ?
S3 Tl1 S3 49.30(13) 2_646 2_656 ?
S1 Tl1 S3 49.04(14) . 2_656 ?
Tl1 Tl1 S3 133.58(15) 1_545 2_656 ?
Tl1 Tl1 S3 46.42(15) 1_565 2_656 ?
S4 Tl1 S3 95.4(2) . 2_656 ?
Tl1 Tl1 S3 148.1(3) 2_646 2_656 ?
Tl1 Tl1 S3 99.98(17) 2_656 2_656 ?
S2 Tl1 S3 92.96(15) 1_545 2_656 ?
S1 Tl1 S3 92.12(18) 1_545 2_656 ?
Tl2 Tl1 S3 153.74(13) 2_646 2_656 ?
S4 Tl1 S3 135.61(16) 1_545 2_656 ?
Tl2 Tl1 S3 135.1(3) 1_545 2_656 ?
S1 Tl1 S3 139.2(3) 2_646 2_656 ?
Mo2 Tl1 S3 58.95(10) 2_647 2_656 ?
S4 Tl1 S3 98.7(2) 2_646 2_656 ?
Tl2 Tl1 Mo3 111.9(9) . . ?
Tl2 Tl1 Mo3 73.6(3) 1_565 . ?
Tl2 Tl1 Mo3 113.73(14) 2_656 . ?
S2 Tl1 Mo3 71.06(13) . . ?
S3 Tl1 Mo3 31.14(14) 2_646 . ?
S1 Tl1 Mo3 33.69(7) . . ?
Tl1 Tl1 Mo3 107.69(14) 1_545 . ?
Tl1 Tl1 Mo3 72.31(14) 1_565 . ?
S4 Tl1 Mo3 126.3(2) . . ?
Tl1 Tl1 Mo3 127.1(3) 2_646 . ?
Tl1 Tl1 Mo3 107.8(3) 2_656 . ?
S2 Tl1 Mo3 89.67(13) 1_545 . ?
S1 Tl1 Mo3 60.91(13) 1_545 . ?
Tl2 Tl1 Mo3 127.15(9) 2_646 . ?
S4 Tl1 Mo3 145.6(2) 1_545 . ?
Tl2 Tl1 Mo3 108.5(2) 1_545 . ?
S1 Tl1 Mo3 162.8(3) 2_646 . ?
Mo2 Tl1 Mo3 62.24(8) 2_647 . ?
S4 Tl1 Mo3 79.44(13) 2_646 . ?
S3 Tl1 Mo3 31.27(8) 2_656 . ?
Tl2 Tl1 Mo1 80.1(10) . 2_746 ?
Tl2 Tl1 Mo1 91.8(4) 1_565 2_746 ?
Tl2 Tl1 Mo1 78.83(11) 2_656 2_746 ?
S2 Tl1 Mo1 122.1(2) . 2_746 ?
S3 Tl1 Mo1 67.76(11) 2_646 2_746 ?
S1 Tl1 Mo1 30.62(13) . 2_746 ?
Tl1 Tl1 Mo1 86.49(15) 1_545 2_746 ?
Tl1 Tl1 Mo1 93.51(15) 1_565 2_746 ?
S4 Tl1 Mo1 156.2(4) . 2_746 ?
Tl1 Tl1 Mo1 76.1(2) 2_646 2_746 ?
Tl1 Tl1 Mo1 79.6(3) 2_656 2_746 ?
S2 Tl1 Mo1 115.70(19) 1_545 2_746 ?
S1 Tl1 Mo1 31.42(13) 1_545 2_746 ?
Tl2 Tl1 Mo1 77.70(13) 2_646 2_746 ?
S4 Tl1 Mo1 142.4(3) 1_545 2_746 ?
Tl2 Tl1 Mo1 85.37(17) 1_545 2_746 ?
S1 Tl1 Mo1 122.03(12) 2_646 2_746 ?
Mo2 Tl1 Mo1 105.90(12) 2_647 2_746 ?
S4 Tl1 Mo1 30.42(5) 2_646 2_746 ?
S3 Tl1 Mo1 76.76(14) 2_656 2_746 ?
Mo3 Tl1 Mo1 51.12(8) . 2_746 ?
Tl2 Tl1 Mo3 71.4(9) . 1_545 ?
Tl2 Tl1 Mo3 115.2(3) 1_565 1_545 ?
Tl2 Tl1 Mo3 128.12(12) 2_656 1_545 ?
S2 Tl1 Mo3 90.01(14) . 1_545 ?
S3 Tl1 Mo3 27.08(12) 2_646 1_545 ?
S1 Tl1 Mo3 59.75(14) . 1_545 ?
Tl1 Tl1 Mo3 66.01(14) 1_545 1_545 ?
Tl1 Tl1 Mo3 113.99(14) 1_565 1_545 ?
S4 Tl1 Mo3 148.43(17) . 1_545 ?
Tl1 Tl1 Mo3 103.72(18) 2_646 1_545 ?
Tl1 Tl1 Mo3 129.5(3) 2_656 1_545 ?
S2 Tl1 Mo3 66.74(14) 1_545 1_545 ?
S1 Tl1 Mo3 32.24(6) 1_545 1_545 ?
Tl2 Tl1 Mo3 97.49(10) 2_646 1_545 ?
S4 Tl1 Mo3 114.8(3) 1_545 1_545 ?
Tl2 Tl1 Mo3 66.85(19) 1_545 1_545 ?
S1 Tl1 Mo3 150.4(3) 2_646 1_545 ?
Mo2 Tl1 Mo3 60.09(9) 2_647 1_545 ?
S4 Tl1 Mo3 77.23(10) 2_646 1_545 ?
S3 Tl1 Mo3 70.22(11) 2_656 1_545 ?
Mo3 Tl1 Mo3 41.69(6) . 1_545 ?
Mo1 Tl1 Mo3 49.86(6) 2_746 1_545 ?
Tl2 Tl1 S3 51.0(9) . 2_636 ?
Tl2 Tl1 S3 141.4(3) 1_565 2_636 ?
Tl2 Tl1 S3 139.11(14) 2_656 2_636 ?
S2 Tl1 S3 90.7(2) . 2_636 ?
S3 Tl1 S3 43.31(15) 2_646 2_636 ?
S1 Tl1 S3 89.29(17) . 2_636 ?
Tl1 Tl1 S3 40.96(12) 1_545 2_636 ?
Tl1 Tl1 S3 139.04(12) 1_565 2_636 ?
S4 Tl1 S3 130.3(3) . 2_636 ?
Tl1 Tl1 S3 95.31(12) 2_646 2_636 ?
Tl1 Tl1 S3 146.3(2) 2_656 2_636 ?
S2 Tl1 S3 43.76(14) 1_545 2_636 ?
S1 Tl1 S3 44.24(13) 1_545 2_636 ?
Tl2 Tl1 S3 85.70(15) 2_646 2_636 ?
S4 Tl1 S3 85.0(3) 1_545 2_636 ?
Tl2 Tl1 S3 42.58(19) 1_545 2_636 ?
S1 Tl1 S3 126.4(3) 2_646 2_636 ?
Mo2 Tl1 S3 55.28(12) 2_647 2_636 ?
S4 Tl1 S3 92.71(15) 2_646 2_636 ?
S3 Tl1 S3 92.61(11) 2_656 2_636 ?
Mo3 Tl1 S3 69.24(11) . 2_636 ?
Mo1 Tl1 S3 73.05(10) 2_746 2_636 ?
Mo3 Tl1 S3 29.89(7) 1_545 2_636 ?
Tl1 Tl2 Tl1 162.2(14) . 1_545 ?
Tl1 Tl2 Tl1 122.9(10) . 2_646 ?
Tl1 Tl2 Tl1 74.2(4) 1_545 2_646 ?
Tl1 Tl2 Tl2 71.3(8) . 2_656 ?
Tl1 Tl2 Tl2 125.9(5) 1_545 2_656 ?
Tl1 Tl2 Tl2 51.69(19) 2_646 2_656 ?
Tl1 Tl2 Tl2 135.8(11) . 2_646 ?
Tl1 Tl2 Tl2 61.25(13) 1_545 2_646 ?
Tl1 Tl2 Tl2 13.0(3) 2_646 2_646 ?
Tl2 Tl2 Tl2 64.7(4) 2_656 2_646 ?
Tl1 Tl2 S1 115.4(10) . 1_545 ?
Tl1 Tl2 S1 67.8(5) 1_545 1_545 ?
Tl1 Tl2 S1 84.1(3) 2_646 1_545 ?
Tl2 Tl2 S1 104.3(3) 2_656 1_545 ?
Tl2 Tl2 S1 80.1(4) 2_646 1_545 ?
Tl1 Tl2 S2 98.2(14) . 1_545 ?
Tl1 Tl2 S2 64.1(3) 1_545 1_545 ?
Tl1 Tl2 S2 133.7(4) 2_646 1_545 ?
Tl2 Tl2 S2 158.2(5) 2_656 1_545 ?
Tl2 Tl2 S2 121.7(2) 2_646 1_545 ?
S1 Tl2 S2 97.5(2) 1_545 1_545 ?
Tl1 Tl2 S3 74.3(10) . 2_646 ?
Tl1 Tl2 S3 93.8(3) 1_545 2_646 ?
Tl1 Tl2 S3 145.5(3) 2_646 2_646 ?
Tl2 Tl2 S3 130.8(3) 2_656 2_646 ?
Tl2 Tl2 S3 140.5(4) 2_646 2_646 ?
S1 Tl2 S3 61.51(14) 1_545 2_646 ?
S2 Tl2 S3 59.82(16) 1_545 2_646 ?
Tl1 Tl2 Tl2 14.1(11) . 1_565 ?
Tl1 Tl2 Tl2 176.3(3) 1_545 1_565 ?
Tl1 Tl2 Tl2 109.36(16) 2_646 1_565 ?
Tl2 Tl2 Tl2 57.67(18) 2_656 1_565 ?
Tl2 Tl2 Tl2 122.33(18) 2_646 1_565 ?
S1 Tl2 Tl2 113.1(3) 1_545 1_565 ?
S2 Tl2 Tl2 112.2(4) 1_545 1_565 ?
S3 Tl2 Tl2 83.6(3) 2_646 1_565 ?
Tl1 Tl2 Tl2 165.9(11) . 1_545 ?
Tl1 Tl2 Tl2 3.7(3) 1_545 1_545 ?
Tl1 Tl2 Tl2 70.64(15) 2_646 1_545 ?
Tl2 Tl2 Tl2 122.33(18) 2_656 1_545 ?
Tl2 Tl2 Tl2 57.67(19) 2_646 1_545 ?
S1 Tl2 Tl2 66.9(3) 1_545 1_545 ?
S2 Tl2 Tl2 67.8(4) 1_545 1_545 ?
S3 Tl2 Tl2 96.4(3) 2_646 1_545 ?
Tl2 Tl2 Tl2 180.0 1_565 1_545 ?
Tl1 Tl2 S4 107.0(13) . 1_545 ?
Tl1 Tl2 S4 67.0(3) 1_545 1_545 ?
Tl1 Tl2 S4 86.1(3) 2_646 1_545 ?
Tl2 Tl2 S4 103.7(3) 2_656 1_545 ?
Tl2 Tl2 S4 80.6(2) 2_646 1_545 ?
S1 Tl2 S4 134.7(6) 1_545 1_545 ?
S2 Tl2 S4 60.23(13) 1_545 1_545 ?
S3 Tl2 S4 119.5(2) 2_646 1_545 ?
Tl2 Tl2 S4 111.9(3) 1_565 1_545 ?
Tl2 Tl2 S4 68.1(3) 1_545 1_545 ?
Tl1 Tl2 S1 59.1(10) . . ?
Tl1 Tl2 S1 125.8(5) 1_545 . ?
Tl1 Tl2 S1 102.4(2) 2_646 . ?
Tl2 Tl2 S1 74.08(19) 2_656 . ?
Tl2 Tl2 S1 109.9(5) 2_646 . ?
S1 Tl2 S1 58.15(11) 1_545 . ?
S2 Tl2 S1 117.7(3) 1_545 . ?
S3 Tl2 S1 58.23(19) 2_646 . ?
Tl2 Tl2 S1 54.9(3) 1_565 . ?
Tl2 Tl2 S1 125.1(3) 1_545 . ?
S4 Tl2 S1 166.0(6) 1_545 . ?
Tl1 Tl2 Tl1 63.7(9) . 2_656 ?
Tl1 Tl2 Tl1 133.6(4) 1_545 2_656 ?
Tl1 Tl2 Tl1 59.37(11) 2_646 2_656 ?
Tl2 Tl2 Tl1 7.72(13) 2_656 2_656 ?
Tl2 Tl2 Tl1 72.3(3) 2_646 2_656 ?
S1 Tl2 Tl1 105.91(15) 1_545 2_656 ?
S2 Tl2 Tl1 154.9(4) 1_545 2_656 ?
S3 Tl2 Tl1 124.6(3) 2_646 2_656 ?
Tl2 Tl2 Tl1 49.99(18) 1_565 2_656 ?
Tl2 Tl2 Tl1 130.01(18) 1_545 2_656 ?
S4 Tl2 Tl1 106.53(14) 1_545 2_656 ?
S1 Tl2 Tl1 69.53(16) . 2_656 ?
Tl1 Tl2 S2 41.2(12) . . ?
Tl1 Tl2 S2 121.2(3) 1_545 . ?
Tl1 Tl2 S2 155.9(2) 2_646 . ?
Tl2 Tl2 S2 109.8(4) 2_656 . ?
Tl2 Tl2 S2 161.7(3) 2_646 . ?
S1 Tl2 S2 118.1(3) 1_545 . ?
S2 Tl2 S2 57.0(2) 1_545 . ?
S3 Tl2 S2 56.9(3) 2_646 . ?
Tl2 Tl2 S2 55.1(2) 1_565 . ?
Tl2 Tl2 S2 124.9(2) 1_545 . ?
S4 Tl2 S2 84.1(3) 1_545 . ?
S1 Tl2 S2 83.7(4) . . ?
Tl1 Tl2 S2 102.7(3) 2_656 . ?
Tl1 Tl2 S4 53.5(11) . . ?
Tl1 Tl2 S4 122.0(3) 1_545 . ?
Tl1 Tl2 S4 103.39(14) 2_646 . ?
Tl2 Tl2 S4 74.9(3) 2_656 . ?
Tl2 Tl2 S4 109.1(3) 2_646 . ?
S1 Tl2 S4 168.8(6) 1_545 . ?
S2 Tl2 S4 83.5(3) 1_545 . ?
S3 Tl2 S4 110.2(5) 2_646 . ?
Tl2 Tl2 S4 56.7(2) 1_565 . ?
Tl2 Tl2 S4 123.3(2) 1_545 . ?
S4 Tl2 S4 55.14(15) 1_545 . ?
S1 Tl2 S4 111.5(5) . . ?
Tl1 Tl2 S4 71.81(17) 2_656 . ?
S2 Tl2 S4 53.3(2) . . ?
Tl1 Tl2 Tl1 11.6(9) . 1_565 ?
Tl1 Tl2 Tl1 173.9(5) 1_545 1_565 ?
Tl1 Tl2 Tl1 111.7(2) 2_646 1_565 ?
Tl2 Tl2 Tl1 60.03(7) 2_656 1_565 ?
Tl2 Tl2 Tl1 124.7(4) 2_646 1_565 ?
S1 Tl2 Tl1 113.6(3) 1_545 1_565 ?
S2 Tl2 Tl1 109.7(5) 1_545 1_565 ?
S3 Tl2 Tl1 82.0(4) 2_646 1_565 ?
Tl2 Tl2 Tl1 2.4(2) 1_565 1_565 ?
Tl2 Tl2 Tl1 177.6(2) 1_545 1_565 ?
S4 Tl2 Tl1 111.1(5) 1_545 1_565 ?
S1 Tl2 Tl1 55.5(3) . 1_565 ?
Tl1 Tl2 Tl1 52.36(18) 2_656 1_565 ?
S2 Tl2 Tl1 52.7(3) . 1_565 ?
S4 Tl2 Tl1 56.0(3) . 1_565 ?
Tl1 Tl2 S1 90.9(9) . 2_646 ?
Tl1 Tl2 S1 97.5(4) 1_545 2_646 ?
Tl1 Tl2 S1 53.23(19) 2_646 2_646 ?
Tl2 Tl2 S1 51.0(2) 2_656 2_646 ?
Tl2 Tl2 S1 58.5(3) 2_646 2_646 ?
S1 Tl2 S1 137.3(5) 1_545 2_646 ?
S2 Tl2 S1 112.02(18) 1_545 2_646 ?
S3 Tl2 S1 160.9(6) 2_646 2_646 ?
Tl2 Tl2 S1 84.2(3) 1_565 2_646 ?
Tl2 Tl2 S1 95.8(3) 1_545 2_646 ?
S4 Tl2 S1 52.78(13) 1_545 2_646 ?
S1 Tl2 S1 124.2(3) . 2_646 ?
Tl1 Tl2 S1 54.73(13) 2_656 2_646 ?
S2 Tl2 S1 104.0(3) . 2_646 ?
S4 Tl2 S1 50.68(13) . 2_646 ?
Tl1 Tl2 S1 85.4(3) 1_565 2_646 ?
Tl1 Tl2 S4 96.4(10) . 2_646 ?
Tl1 Tl2 S4 98.5(6) 1_545 2_646 ?
Tl1 Tl2 S4 53.01(18) 2_646 2_646 ?
Tl2 Tl2 S4 52.6(2) 2_656 2_646 ?
Tl2 Tl2 S4 59.6(4) 2_646 2_646 ?
S1 Tl2 S4 51.72(17) 1_545 2_646 ?
S2 Tl2 S4 149.2(3) 1_545 2_646 ?
S3 Tl2 S4 98.79(15) 2_646 2_646 ?
Tl2 Tl2 S4 84.6(3) 1_565 2_646 ?
Tl2 Tl2 S4 95.4(3) 1_545 2_646 ?
S4 Tl2 S4 139.1(4) 1_545 2_646 ?
S1 Tl2 S4 50.31(12) . 2_646 ?
Tl1 Tl2 S4 54.90(14) 2_656 2_646 ?
S2 Tl2 S4 132.5(4) . 2_646 ?
S4 Tl2 S4 126.7(3) . 2_646 ?
Tl1 Tl2 S4 86.6(2) 1_565 2_646 ?
S1 Tl2 S4 94.71(16) 2_646 2_646 ?
Tl1 Tl2 S3 121.9(10) . 2_636 ?
Tl1 Tl2 S3 45.4(2) 1_545 2_636 ?
Tl1 Tl2 S3 111.4(4) 2_646 2_636 ?
Tl2 Tl2 S3 152.9(4) 2_656 2_636 ?
Tl2 Tl2 S3 99.98(19) 2_646 2_636 ?
S1 Tl2 S3 49.37(16) 1_545 2_636 ?
S2 Tl2 S3 48.74(15) 1_545 2_636 ?
S3 Tl2 S3 48.46(13) 2_646 2_636 ?
Tl2 Tl2 S3 132.1(2) 1_565 2_636 ?
Tl2 Tl2 S3 47.9(2) 1_545 2_636 ?
S4 Tl2 S3 95.0(3) 1_545 2_636 ?
S1 Tl2 S3 92.28(16) . 2_636 ?
Tl1 Tl2 S3 155.27(17) 2_656 2_636 ?
S2 Tl2 S3 91.34(18) . 2_636 ?
S4 Tl2 S3 132.1(2) . 2_636 ?
Tl1 Tl2 S3 130.4(3) 1_565 2_636 ?
S1 Tl2 S3 141.3(4) 2_646 2_636 ?
S4 Tl2 S3 100.7(3) 2_646 2_636 ?
Tl1 Tl2 Mo2 71.5(11) . 2_647 ?
Tl1 Tl2 Mo2 91.0(2) 1_545 2_647 ?
Tl1 Tl2 Mo2 164.9(3) 2_646 2_647 ?
Tl2 Tl2 Mo2 142.8(4) 2_656 2_647 ?
Tl2 Tl2 Mo2 152.02(16) 2_646 2_647 ?
S1 Tl2 Mo2 93.41(13) 1_545 2_647 ?
S2 Tl2 Mo2 31.73(18) 1_545 2_647 ?
S3 Tl2 Mo2 36.29(11) 2_646 2_647 ?
Tl2 Tl2 Mo2 85.3(2) 1_565 2_647 ?
Tl2 Tl2 Mo2 94.7(2) 1_545 2_647 ?
S4 Tl2 Mo2 85.13(17) 1_545 2_647 ?
S1 Tl2 Mo2 88.7(3) . 2_647 ?
Tl1 Tl2 Mo2 135.2(4) 2_656 2_647 ?
S2 Tl2 Mo2 34.19(14) . 2_647 ?
S4 Tl2 Mo2 81.5(3) . 2_647 ?
Tl1 Tl2 Mo2 82.9(4) 1_565 2_647 ?
S1 Tl2 Mo2 127.8(3) 2_646 2_647 ?
S4 Tl2 Mo2 134.84(18) 2_646 2_647 ?
S3 Tl2 Mo2 57.28(9) 2_636 2_647 ?
Tl1 Tl2 Mo3 100.3(9) . 1_545 ?
Tl1 Tl2 Mo3 72.8(3) 1_545 1_545 ?
Tl1 Tl2 Mo3 116.4(3) 2_646 1_545 ?
Tl2 Tl2 Mo3 129.5(3) 2_656 1_545 ?
Tl2 Tl2 Mo3 110.1(3) 2_646 1_545 ?
S1 Tl2 Mo3 33.07(6) 1_545 1_545 ?
S2 Tl2 Mo3 70.24(11) 1_545 1_545 ?
S3 Tl2 Mo3 30.43(13) 2_646 1_545 ?
Tl2 Tl2 Mo3 105.9(2) 1_565 1_545 ?
Tl2 Tl2 Mo3 74.1(2) 1_545 1_545 ?
S4 Tl2 Mo3 125.7(2) 1_545 1_545 ?
S1 Tl2 Mo3 60.48(12) . 1_545 ?
Tl1 Tl2 Mo3 127.62(12) 2_656 1_545 ?
S2 Tl2 Mo3 87.04(19) . 1_545 ?
S4 Tl2 Mo3 140.2(4) . 1_545 ?
Tl1 Tl2 Mo3 105.0(3) 1_565 1_545 ?
S1 Tl2 Mo3 168.2(5) 2_646 1_545 ?
S4 Tl2 Mo3 80.53(15) 2_646 1_545 ?
S3 Tl2 Mo3 31.82(8) 2_636 1_545 ?
Mo2 Tl2 Mo3 60.38(8) 2_647 1_545 ?
Tl1 Tl2 Mo1 91.4(10) . 2_746 ?
Tl1 Tl2 Mo1 96.4(5) 1_545 2_746 ?
Tl1 Tl2 Mo1 81.02(19) 2_646 2_746 ?
Tl2 Tl2 Mo1 78.7(2) 2_656 2_746 ?
Tl2 Tl2 Mo1 83.9(4) 2_646 2_746 ?
S1 Tl2 Mo1 30.66(14) 1_545 2_746 ?
S2 Tl2 Mo1 121.48(16) 1_545 2_746 ?
S3 Tl2 Mo1 68.04(11) 2_646 2_746 ?
Tl2 Tl2 Mo1 85.2(2) 1_565 2_746 ?
Tl2 Tl2 Mo1 94.8(2) 1_545 2_746 ?
S4 Tl2 Mo1 161.4(6) 1_545 2_746 ?
S1 Tl2 Mo1 32.61(12) . 2_746 ?
Tl1 Tl2 Mo1 78.29(11) 2_656 2_746 ?
S2 Tl2 Mo1 112.8(3) . 2_746 ?
S4 Tl2 Mo1 141.3(4) . 2_746 ?
Tl1 Tl2 Mo1 86.3(2) 1_565 2_746 ?
S1 Tl2 Mo1 125.47(17) 2_646 2_746 ?
S4 Tl2 Mo1 30.99(6) 2_646 2_746 ?
S3 Tl2 Mo1 77.52(15) 2_636 2_746 ?
Mo2 Tl2 Mo1 104.31(14) 2_647 2_746 ?
Mo3 Tl2 Mo1 51.26(8) 1_545 2_746 ?
Tl1 Tl2 Mo3 60.4(9) . . ?
Tl1 Tl2 Mo3 113.7(3) 1_545 . ?
Tl1 Tl2 Mo3 130.12(16) 2_646 . ?
Tl2 Tl2 Mo3 103.5(2) 2_656 . ?
Tl2 Tl2 Mo3 133.5(4) 2_646 . ?
S1 Tl2 Mo3 58.57(17) 1_545 . ?
S2 Tl2 Mo3 86.5(2) 1_545 . ?
S3 Tl2 Mo3 27.49(14) 2_646 . ?
Tl2 Tl2 Mo3 64.87(19) 1_565 . ?
Tl2 Tl2 Mo3 115.13(19) 1_545 . ?
S4 Tl2 Mo3 143.5(3) 1_545 . ?
S1 Tl2 Mo3 31.14(9) . . ?
Tl1 Tl2 Mo3 97.8(2) 2_656 . ?
S2 Tl2 Mo3 64.0(2) . . ?
S4 Tl2 Mo3 110.4(4) . . ?
Tl1 Tl2 Mo3 64.0(2) 1_565 . ?
S1 Tl2 Mo3 148.5(4) 2_646 . ?
S4 Tl2 Mo3 77.31(12) 2_646 . ?
S3 Tl2 Mo3 69.98(11) 2_636 . ?
Mo2 Tl2 Mo3 58.63(14) 2_647 . ?
Mo3 Tl2 Mo3 41.01(7) 1_545 . ?
Mo1 Tl2 Mo3 49.76(8) 2_746 . ?
Tl1 Tl2 S3 33.4(8) . 2_656 ?
Tl1 Tl2 S3 135.8(3) 1_545 2_656 ?
Tl1 Tl2 S3 140.70(17) 2_646 2_656 ?
Tl2 Tl2 S3 94.36(19) 2_656 2_656 ?
Tl2 Tl2 S3 151.1(3) 2_646 2_656 ?
S1 Tl2 S3 86.9(2) 1_545 2_656 ?
S2 Tl2 S3 85.3(3) 1_545 2_656 ?
S3 Tl2 S3 42.1(2) 2_646 2_656 ?
Tl2 Tl2 S3 41.59(13) 1_565 2_656 ?
Tl2 Tl2 S3 138.41(13) 1_545 2_656 ?
S4 Tl2 S3 125.4(4) 1_545 2_656 ?
S1 Tl2 S3 42.4(2) . 2_656 ?
Tl1 Tl2 S3 86.9(2) 2_656 2_656 ?
S2 Tl2 S3 41.43(19) . 2_656 ?
S4 Tl2 S3 82.0(4) . 2_656 ?
Tl1 Tl2 S3 40.0(2) 1_565 2_656 ?
S1 Tl2 S3 124.3(4) 2_646 2_656 ?
S4 Tl2 S3 92.2(2) 2_646 2_656 ?
S3 Tl2 S3 90.52(15) 2_636 2_656 ?
Mo2 Tl2 S3 53.62(19) 2_647 2_656 ?
Mo3 Tl2 S3 66.95(15) 1_545 2_656 ?
Mo1 Tl2 S3 72.18(15) 2_746 2_656 ?
Mo3 Tl2 S3 28.51(10) . 2_656 ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.323

