#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324133
loop_
_publ_author_name
'Cheriyedath Raj Sankar'
'Savitree Bangarigadu-Sanasy'
'Abdeljalil Assoud'
'Holger Kleinke'
_publ_section_title
;
 Crystal Structures, Electronic Structures, and Physical Properties of
 Tl4MQ4 (M = Zr or Hf; Q = S or Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              245
_journal_page_last               249
_journal_paper_doi               10.1021/ic101925a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Hf S4 Tl4'
_chemical_formula_weight         1124.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.768(2)
_cell_angle_beta                 104.759(2)
_cell_angle_gamma                90.125(2)
_cell_formula_units_Z            5
_cell_length_a                   9.0318(11)
_cell_length_b                   9.0345(11)
_cell_length_c                   15.4477(19)
_cell_measurement_temperature    296(2)
_cell_volume                     1181.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9118
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    79.717
_exptl_absorpt_correction_T_max  0.5028
_exptl_absorpt_correction_T_min  0.0606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    7.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.871
_refine_diff_density_min         -6.101
_refine_diff_density_rms         1.027
_refine_ls_extinction_coef       0.00084(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+45.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                4970
_reflns_number_total             6337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101925a_si_003.cif
_cod_data_source_block           Tl4HfS4
_cod_original_cell_volume        1181.2(2)
_cod_database_code               4324133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.05180(11) 0.07985(12) 0.80044(6) 0.0219(2) Uani 1 1 d . . .
Tl2 Tl 0.22017(11) 0.72431(12) 0.40074(6) 0.0209(2) Uani 1 1 d . . .
Tl3 Tl 0.22422(11) 0.08680(12) 0.59805(6) 0.0223(2) Uani 1 1 d . . .
Tl4 Tl 0.22799(11) 0.44648(12) 0.79560(6) 0.0207(2) Uani 1 1 d . . .
Tl5 Tl 0.37765(11) 0.09499(12) 0.39114(6) 0.0226(2) Uani 1 1 d . . .
Tl6 Tl 0.39090(11) 0.70497(12) 0.19295(6) 0.0226(2) Uani 1 1 d . . .
Tl7 Tl 0.41510(11) 0.46056(12) 0.59885(6) 0.0220(2) Uani 1 1 d . . .
Tl8 Tl 0.57907(11) 0.09916(12) 0.20015(6) 0.0222(2) Uani 1 1 d . . .
Tl9 Tl 0.60680(11) 0.72068(12) 0.00081(6) 0.0221(2) Uani 1 1 d . . .
Tl10 Tl 0.77109(11) 0.10008(12) 0.00721(6) 0.0214(2) Uani 1 1 d . . .
Hf1 Hf 0.01765(10) 0.68071(10) 0.59965(5) 0.0104(2) Uani 1 1 d . . .
Hf2 Hf 0.17162(10) 0.30995(10) 0.19885(5) 0.0103(2) Uani 1 1 d . . .
Hf3 Hf 0.0000 0.5000 0.0000 0.0103(3) Uani 1 2 d S . .
S1 S 0.0582(7) 0.0528(7) 0.4029(3) 0.0145(11) Uani 1 1 d . . .
S2 S 0.0662(6) 0.3943(6) 0.5771(3) 0.0079(9) Uani 1 1 d . . .
S3 S 0.0712(6) 0.2321(6) 0.0214(3) 0.0114(10) Uani 1 1 d . . .
S4 S 0.0874(6) 0.5812(6) 0.1779(3) 0.0097(10) Uani 1 1 d . . .
S5 S 0.2348(6) 0.0374(7) 0.1946(4) 0.0143(11) Uani 1 1 d . . .
S6 S 0.2492(5) 0.3878(6) 0.3768(3) 0.0069(9) Uani 1 1 d . . .
S7 S 0.4399(6) 0.3807(7) 0.1967(4) 0.0134(11) Uani 1 1 d . . .
S8 S 0.7114(7) 0.2493(7) 0.3966(3) 0.0174(12) Uani 1 1 d . . .
S9 S 0.7272(6) 0.4300(7) 0.0030(3) 0.0151(11) Uani 1 1 d . . .
S10 S 0.9036(6) 0.2651(7) 0.2236(3) 0.0143(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S5 Tl1 S1 84.77(15) 2_556 2_556 ?
S5 Tl1 S10 77.25(16) 2_556 2_656 ?
S1 Tl1 S10 75.63(15) 2_556 2_656 ?
S5 Tl1 Tl4 138.18(13) 2_556 . ?
S1 Tl1 Tl4 98.30(11) 2_556 . ?
S10 Tl1 Tl4 144.10(10) 2_656 . ?
S5 Tl1 Tl8 131.71(13) 2_556 2_656 ?
S1 Tl1 Tl8 89.41(12) 2_556 2_656 ?
S10 Tl1 Tl8 54.98(10) 2_656 2_656 ?
Tl4 Tl1 Tl8 90.10(3) . 2_656 ?
S5 Tl1 Tl10 87.22(13) 2_556 2_656 ?
S1 Tl1 Tl10 131.05(13) 2_556 2_656 ?
S10 Tl1 Tl10 55.52(10) 2_656 2_656 ?
Tl4 Tl1 Tl10 118.65(3) . 2_656 ?
Tl8 Tl1 Tl10 61.65(3) 2_656 2_656 ?
S2 Tl2 S8 76.70(14) 2_566 2_666 ?
S2 Tl2 S6 74.63(13) 2_566 . ?
S8 Tl2 S6 87.31(15) 2_666 . ?
S2 Tl2 Tl5 136.52(11) 2_566 1_565 ?
S8 Tl2 Tl5 102.55(11) 2_666 1_565 ?
S6 Tl2 Tl5 148.55(9) . 1_565 ?
S2 Tl2 Tl7 129.45(11) 2_566 2_666 ?
S8 Tl2 Tl7 88.58(12) 2_666 2_666 ?
S6 Tl2 Tl7 56.37(9) . 2_666 ?
Tl5 Tl2 Tl7 93.66(3) 1_565 2_666 ?
S1 Tl3 S1 80.48(15) 2_556 . ?
S1 Tl3 S8 74.22(16) 2_556 2_656 ?
S1 Tl3 S8 101.92(16) . 2_656 ?
S10 Tl4 S9 85.85(15) 2_666 2_666 ?
S10 Tl4 S4 74.97(15) 2_666 2_566 ?
S9 Tl4 S4 76.07(14) 2_666 2_566 ?
S10 Tl4 Tl6 135.24(10) 2_666 2_666 ?
S9 Tl4 Tl6 97.21(11) 2_666 2_666 ?
S4 Tl4 Tl6 149.17(12) 2_566 2_666 ?
S10 Tl4 Tl1 131.51(10) 2_666 . ?
S9 Tl4 Tl1 92.17(12) 2_666 . ?
S4 Tl4 Tl1 57.71(11) 2_566 . ?
Tl6 Tl4 Tl1 93.12(3) 2_666 . ?
S10 Tl4 Tl9 133.98(9) 2_666 2_666 ?
S9 Tl4 Tl9 48.14(13) 2_666 2_666 ?
S4 Tl4 Tl9 90.68(11) 2_566 2_666 ?
Tl6 Tl4 Tl9 64.30(3) 2_666 2_666 ?
Tl1 Tl4 Tl9 61.70(3) . 2_666 ?
S5 Tl5 S6 78.35(15) . . ?
S5 Tl5 S1 83.73(14) . . ?
S6 Tl5 S1 76.20(15) . . ?
S5 Tl5 Tl2 91.80(12) . 1_545 ?
S6 Tl5 Tl2 134.45(10) . 1_545 ?
S1 Tl5 Tl2 58.46(12) . 1_545 ?
S4 Tl6 S9 76.66(14) . 2_665 ?
S4 Tl6 S7 76.88(15) . . ?
S9 Tl6 S7 82.10(16) 2_665 . ?
S4 Tl6 Tl4 135.89(12) . 2_666 ?
S9 Tl6 Tl4 94.11(11) 2_665 2_666 ?
S7 Tl6 Tl4 59.07(10) . 2_666 ?
S8 Tl7 S7 80.95(16) 2_666 2_666 ?
S8 Tl7 S2 75.70(14) 2_666 . ?
S7 Tl7 S2 107.08(12) 2_666 . ?
S8 Tl7 Tl2 140.99(11) 2_666 2_666 ?
S7 Tl7 Tl2 87.30(10) 2_666 2_666 ?
S2 Tl7 Tl2 143.13(10) . 2_666 ?
S7 Tl8 S8 83.48(17) . . ?
S7 Tl8 S5 73.82(15) . . ?
S8 Tl8 S5 101.65(14) . . ?
S7 Tl8 Tl1 141.83(10) . 2_656 ?
S8 Tl8 Tl1 88.14(12) . 2_656 ?
S5 Tl8 Tl1 144.28(12) . 2_656 ?
S9 Tl9 S7 84.48(16) . 2_665 ?
S9 Tl9 S3 77.41(15) . 2_665 ?
S7 Tl9 S3 77.59(13) 2_665 2_665 ?
S9 Tl9 Tl10 134.49(11) . 1_565 ?
S7 Tl9 Tl10 92.08(12) 2_665 1_565 ?
S3 Tl9 Tl10 57.66(11) 2_665 1_565 ?
S9 Tl9 Tl10 138.35(11) . 2_665 ?
S7 Tl9 Tl10 96.28(11) 2_665 2_665 ?
S3 Tl9 Tl10 143.59(12) 2_665 2_665 ?
Tl10 Tl9 Tl10 87.16(3) 1_565 2_665 ?
S9 Tl9 Tl4 50.81(10) . 2_666 ?
S7 Tl9 Tl4 135.27(13) 2_665 2_666 ?
S3 Tl9 Tl4 90.10(11) 2_665 2_666 ?
Tl10 Tl9 Tl4 117.30(3) 1_565 2_666 ?
Tl10 Tl9 Tl4 116.80(3) 2_665 2_666 ?
S3 Tl10 S9 74.21(15) 1_655 . ?
S3 Tl10 S5 84.79(13) 1_655 2_655 ?
S9 Tl10 S5 100.01(15) . 2_655 ?
S3 Tl10 Tl9 136.32(12) 1_655 1_545 ?
S9 Tl10 Tl9 149.46(10) . 1_545 ?
S5 Tl10 Tl9 85.50(11) 2_655 1_545 ?
S3 Tl10 Tl1 89.17(11) 1_655 2_656 ?
S9 Tl10 Tl1 131.63(10) . 2_656 ?
S5 Tl10 Tl1 123.80(12) 2_655 2_656 ?
Tl9 Tl10 Tl1 62.11(3) 1_545 2_656 ?
S3 Tl10 Tl9 130.79(12) 1_655 2_665 ?
S9 Tl10 Tl9 56.67(10) . 2_665 ?
S5 Tl10 Tl9 105.12(12) 2_655 2_665 ?
Tl9 Tl10 Tl9 92.84(3) 1_545 2_665 ?
Tl1 Tl10 Tl9 120.04(3) 2_656 2_665 ?
S8 Hf1 S1 91.4(2) 2_666 2_566 ?
S8 Hf1 S2 92.71(16) 2_666 2_566 ?
S1 Hf1 S2 89.35(17) 2_566 2_566 ?
S8 Hf1 S10 89.33(16) 2_666 2_666 ?
S1 Hf1 S10 94.43(18) 2_566 2_666 ?
S2 Hf1 S10 175.66(18) 2_566 2_666 ?
S8 Hf1 S2 92.39(19) 2_666 . ?
S1 Hf1 S2 171.08(16) 2_566 . ?
S2 Hf1 S2 82.43(18) 2_566 . ?
S10 Hf1 S2 93.66(18) 2_666 . ?
S8 Hf1 S6 171.15(16) 2_666 2_566 ?
S1 Hf1 S6 90.17(17) 2_566 2_566 ?
S2 Hf1 S6 96.00(15) 2_566 2_566 ?
S10 Hf1 S6 81.88(15) 2_666 2_566 ?
S2 Hf1 S6 87.26(16) . 2_566 ?
S7 Hf2 S5 91.29(19) . . ?
S7 Hf2 S6 90.47(16) . . ?
S5 Hf2 S6 92.44(17) . . ?
S7 Hf2 S3 94.02(16) . . ?
S5 Hf2 S3 88.61(18) . . ?
S6 Hf2 S3 175.37(15) . . ?
S7 Hf2 S10 171.85(16) . 1_455 ?
S5 Hf2 S10 92.63(18) . 1_455 ?
S6 Hf2 S10 82.23(15) . 1_455 ?
S3 Hf2 S10 93.22(15) . 1_455 ?
S7 Hf2 S4 90.13(18) . . ?
S5 Hf2 S4 171.86(16) . . ?
S6 Hf2 S4 95.56(16) . . ?
S3 Hf2 S4 83.29(17) . . ?
S10 Hf2 S4 87.00(18) 1_455 . ?
S9 Hf3 S9 180.0(3) 2_665 1_455 ?
S9 Hf3 S4 88.67(16) 2_665 . ?
S9 Hf3 S4 91.33(16) 1_455 . ?
S9 Hf3 S4 91.33(16) 2_665 2_565 ?
S9 Hf3 S4 88.67(16) 1_455 2_565 ?
S4 Hf3 S4 180.0 . 2_565 ?
S9 Hf3 S3 91.96(18) 2_665 . ?
S9 Hf3 S3 88.04(18) 1_455 . ?
S4 Hf3 S3 84.37(16) . . ?
S4 Hf3 S3 95.63(16) 2_565 . ?
S9 Hf3 S3 88.04(18) 2_665 2_565 ?
S9 Hf3 S3 91.96(18) 1_455 2_565 ?
S4 Hf3 S3 95.63(16) . 2_565 ?
S4 Hf3 S3 84.37(16) 2_565 2_565 ?
S3 Hf3 S3 180.0(2) . 2_565 ?
Hf1 S1 Tl3 100.6(2) 2_566 2_556 ?
Hf1 S1 Tl3 102.47(18) 2_566 . ?
Tl3 S1 Tl3 99.52(15) 2_556 . ?
Hf1 S1 Tl5 97.39(18) 2_566 . ?
Tl3 S1 Tl5 161.6(2) 2_556 . ?
Tl3 S1 Tl5 80.21(15) . . ?
Hf1 S1 Tl1 96.47(18) 2_566 2_556 ?
Tl3 S1 Tl1 82.60(14) 2_556 2_556 ?
Tl3 S1 Tl1 160.1(2) . 2_556 ?
Tl5 S1 Tl1 91.58(14) . 2_556 ?
Hf1 S2 Hf1 97.57(17) 2_566 . ?
Hf1 S2 Tl2 94.82(15) 2_566 2_566 ?
Hf1 S2 Tl2 100.36(15) . 2_566 ?
Hf1 S2 Tl7 97.23(14) 2_566 . ?
Hf1 S2 Tl7 91.66(15) . . ?
Tl2 S2 Tl7 161.70(19) 2_566 . ?
Hf2 S3 Hf3 96.81(17) . . ?
Hf2 S3 Tl10 98.76(15) . 1_455 ?
Hf3 S3 Tl10 99.94(18) . 1_455 ?
Hf2 S3 Tl9 91.32(15) . 2_665 ?
Hf3 S3 Tl9 92.31(16) . 2_665 ?
Tl10 S3 Tl9 163.0(2) 1_455 2_665 ?
Hf3 S4 Hf2 95.42(16) . . ?
Hf3 S4 Tl6 96.76(15) . . ?
Hf2 S4 Tl6 95.94(16) . . ?
Hf3 S4 Tl4 95.20(16) . 2_566 ?
Hf2 S4 Tl4 97.44(16) . 2_566 ?
Tl6 S4 Tl4 161.10(19) . 2_566 ?
Hf2 S5 Tl1 98.82(19) . 2_556 ?
Hf2 S5 Tl5 94.95(16) . . ?
Tl1 S5 Tl5 96.47(15) 2_556 . ?
Hf2 S5 Tl10 103.83(19) . 2_655 ?
Tl1 S5 Tl10 100.78(16) 2_556 2_655 ?
Tl5 S5 Tl10 152.1(2) . 2_655 ?
Hf2 S5 Tl8 93.69(16) . . ?
Tl1 S5 Tl8 167.1(2) 2_556 . ?
Tl5 S5 Tl8 79.14(14) . . ?
Tl10 S5 Tl8 79.20(12) 2_655 . ?
Hf2 S6 Hf1 97.20(16) . 2_566 ?
Hf2 S6 Tl5 93.07(14) . . ?
Hf1 S6 Tl5 95.98(16) 2_566 . ?
Hf2 S6 Tl2 97.71(17) . . ?
Hf1 S6 Tl2 97.75(15) 2_566 . ?
Tl5 S6 Tl2 161.31(18) . . ?
Hf2 S7 Tl8 101.10(19) . . ?
Hf2 S7 Tl9 96.62(17) . 2_665 ?
Tl8 S7 Tl9 84.52(14) . 2_665 ?
Hf2 S7 Tl6 96.54(18) . . ?
Tl8 S7 Tl6 162.35(19) . . ?
Tl9 S7 Tl6 93.71(17) 2_665 . ?
Hf2 S7 Tl7 101.68(16) . 2_666 ?
Tl8 S7 Tl7 96.31(17) . 2_666 ?
Tl9 S7 Tl7 161.14(19) 2_665 2_666 ?
Tl6 S7 Tl7 79.78(13) . 2_666 ?
Hf1 S8 Tl7 99.81(19) 2_666 2_666 ?
Hf1 S8 Tl8 102.24(16) 2_666 . ?
Tl7 S8 Tl8 99.23(19) 2_666 . ?
Hf1 S8 Tl2 94.53(17) 2_666 2_666 ?
Tl7 S8 Tl2 96.20(16) 2_666 2_666 ?
Tl8 S8 Tl2 154.8(2) . 2_666 ?
Hf1 S8 Tl3 93.7(2) 2_666 2_656 ?
Tl7 S8 Tl3 166.12(19) 2_666 2_656 ?
Tl8 S8 Tl3 80.73(14) . 2_656 ?
Tl2 S8 Tl3 79.57(16) 2_666 2_656 ?
Hf3 S9 Tl9 97.79(19) 1_655 . ?
Hf3 S9 Tl6 97.14(15) 1_655 2_665 ?
Tl9 S9 Tl6 96.27(18) . 2_665 ?
Hf3 S9 Tl4 96.47(16) 1_655 2_666 ?
Tl9 S9 Tl4 81.06(14) . 2_666 ?
Tl6 S9 Tl4 166.4(2) 2_665 2_666 ?
Hf3 S9 Tl10 97.25(18) 1_655 . ?
Tl9 S9 Tl10 164.96(19) . . ?
Tl6 S9 Tl10 82.07(14) 2_665 . ?
Tl4 S9 Tl10 97.02(17) 2_666 . ?
Hf1 S10 Hf2 98.31(18) 2_666 1_655 ?
Hf1 S10 Tl4 98.95(17) 2_666 2_666 ?
Hf2 S10 Tl4 100.59(18) 1_655 2_666 ?
Hf1 S10 Tl1 92.84(19) 2_666 2_656 ?
Hf2 S10 Tl1 90.77(18) 1_655 2_656 ?
Tl4 S10 Tl1 162.19(19) 2_666 2_656 ?
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
Tl1 S5 2.820(5) 2_556 ?
Tl1 S1 2.984(5) 2_556 ?
Tl1 S10 3.089(6) 2_656 ?
Tl1 Tl4 3.6966(15) . ?
Tl1 Tl8 3.7098(15) 2_656 ?
Tl1 Tl10 3.7308(15) 2_656 ?
Tl2 S2 2.928(5) 2_566 ?
Tl2 S8 2.983(5) 2_666 ?
Tl2 S6 2.994(5) . ?
Tl2 Tl5 3.6856(15) 1_565 ?
Tl2 Tl7 3.6958(15) 2_666 ?
Tl3 S1 2.838(5) 2_556 ?
Tl3 S1 2.946(5) . ?
Tl3 S8 3.109(7) 2_656 ?
Tl4 S10 2.914(7) 2_666 ?
Tl4 S9 2.964(5) 2_666 ?
Tl4 S4 2.997(5) 2_566 ?
Tl4 Tl6 3.6847(15) 2_666 ?
Tl4 Tl9 3.7786(15) 2_666 ?
Tl5 S5 2.899(5) . ?
Tl5 S6 2.925(5) . ?
Tl5 S1 2.967(6) . ?
Tl5 Tl2 3.6856(15) 1_545 ?
Tl6 S4 2.891(5) . ?
Tl6 S9 2.895(5) 2_665 ?
Tl6 S7 2.975(6) . ?
Tl6 Tl4 3.6847(14) 2_666 ?
Tl7 S8 2.854(7) 2_666 ?
Tl7 S7 3.078(5) 2_666 ?
Tl7 S2 3.123(5) . ?
Tl7 Tl2 3.6958(15) 2_666 ?
Tl8 S7 2.846(6) . ?
Tl8 S8 2.943(5) . ?
Tl8 S5 3.134(5) . ?
Tl8 Tl1 3.7098(15) 2_656 ?
Tl9 S9 2.849(6) . ?
Tl9 S7 2.887(5) 2_665 ?
Tl9 S3 3.055(5) 2_665 ?
Tl9 Tl10 3.7016(15) 1_565 ?
Tl9 Tl10 3.7671(15) 2_665 ?
Tl9 Tl4 3.7786(15) 2_666 ?
Tl10 S3 2.894(5) 1_655 ?
Tl10 S9 3.022(6) . ?
Tl10 S5 3.056(5) 2_655 ?
Tl10 Tl9 3.7016(15) 1_545 ?
Tl10 Tl1 3.7308(15) 2_656 ?
Tl10 Tl9 3.7671(15) 2_665 ?
Hf1 S8 2.509(5) 2_666 ?
Hf1 S1 2.511(6) 2_566 ?
Hf1 S2 2.559(5) 2_566 ?
Hf1 S10 2.564(5) 2_666 ?
Hf1 S2 2.581(5) . ?
Hf1 S6 2.622(5) 2_566 ?
Hf2 S7 2.515(5) . ?
Hf2 S5 2.518(6) . ?
Hf2 S6 2.577(5) . ?
Hf2 S3 2.577(5) . ?
Hf2 S10 2.591(5) 1_455 ?
Hf2 S4 2.636(6) . ?
Hf3 S9 2.557(5) 2_665 ?
Hf3 S9 2.557(5) 1_455 ?
Hf3 S4 2.578(5) . ?
Hf3 S4 2.578(5) 2_565 ?
Hf3 S3 2.581(6) . ?
Hf3 S3 2.581(6) 2_565 ?
S1 Hf1 2.511(6) 2_566 ?
S1 Tl3 2.838(5) 2_556 ?
S1 Tl1 2.984(5) 2_556 ?
S2 Hf1 2.559(5) 2_566 ?
S2 Tl2 2.928(5) 2_566 ?
S3 Tl10 2.894(5) 1_455 ?
S3 Tl9 3.055(5) 2_665 ?
S4 Tl4 2.997(5) 2_566 ?
S5 Tl1 2.820(5) 2_556 ?
S5 Tl10 3.056(5) 2_655 ?
S6 Hf1 2.622(5) 2_566 ?
S7 Tl9 2.887(5) 2_665 ?
S7 Tl7 3.078(5) 2_666 ?
S8 Hf1 2.509(5) 2_666 ?
S8 Tl7 2.854(7) 2_666 ?
S8 Tl2 2.983(5) 2_666 ?
S8 Tl3 3.109(7) 2_656 ?
S9 Hf3 2.557(5) 1_655 ?
S9 Tl6 2.895(5) 2_665 ?
S9 Tl4 2.964(5) 2_666 ?
S10 Hf1 2.564(5) 2_666 ?
S10 Hf2 2.591(5) 1_655 ?
S10 Tl4 2.914(7) 2_666 ?
S10 Tl1 3.089(6) 2_656 ?
