#------------------------------------------------------------------------------
#$Date: 2019-11-15 02:05:54 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701929.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_7701929
loop_
_publ_author_name
'Yadav, Chote Lal'
'Rajput, Gunjan'
'Manar, Krishna K.'
'Kumari, Kavita'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Cooperative metal-ligand influence on the formation of coordination
 polymers, and conducting and photophysical properties of Tl(i)
 β-oxodithioester complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16264
_journal_page_last               16278
_journal_paper_doi               10.1039/c8dt03694b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C30 H24 Cl3 O3 S6 Tl3'
_chemical_formula_weight         1344.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.753(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4850(11)
_cell_length_b                   18.2914(10)
_cell_length_c                   12.6565(8)
_cell_measurement_reflns_used    13164
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.41
_cell_volume                     3568.7(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13164
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.408
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    14.121
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_description       needle
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.776
_refine_diff_density_min         -3.232
_refine_diff_density_rms         0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7863
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0721
_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)+(0.1057P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5122
_reflns_number_total             7863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03694b2.cif
_cod_data_source_block           7a
_cod_database_code               7701929
_shelx_shelxl_version_number     2016/6
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Tl1 Tl 0.01598(5) 0.09273(3) 0.35817(5) 0.0244(2) Uani 1 1 d . .
Tl2 Tl -0.03504(5) 0.07294(3) 0.82452(5) 0.0241(2) Uani 1 1 d . .
Tl3 Tl 0.00741(5) 0.25506(3) 0.53713(5) 0.0276(2) Uani 1 1 d . .
O11 O 0.1058(8) 0.1175(6) 0.9874(9) 0.026(3) Uani 1 1 d . .
C12 C 0.1791(11) 0.1397(8) 1.0005(11) 0.017(3) Uani 1 1 d . U
C13 C 0.2014(11) 0.1992(8) 0.9423(12) 0.017(3) Uani 1 1 d . .
H13 H 0.259342 0.213196 0.966070 0.020 Uiso 1 1 calc R U
C14 C 0.1441(10) 0.2367(7) 0.8551(11) 0.010(3) Uani 1 1 d . U
S15 S 0.0344(3) 0.2279(2) 0.7923(3) 0.0280(11) Uani 1 1 d . .
S16 S 0.1805(3) 0.3089(2) 0.7878(3) 0.0242(10) Uani 1 1 d . .
C17 C 0.2960(12) 0.3148(9) 0.8602(12) 0.023(4) Uani 1 1 d . .
H17A H 0.308620 0.316692 0.940283 0.035 Uiso 1 1 calc R U
H17B H 0.317694 0.358106 0.836593 0.035 Uiso 1 1 calc R U
H17C H 0.323405 0.272565 0.842460 0.035 Uiso 1 1 calc R U
C22 C 0.2568(12) 0.0997(8) 1.0869(11) 0.017(4) Uani 1 1 d . .
C23 C 0.2358(13) 0.0435(9) 1.1461(12) 0.028(4) Uani 1 1 d . .
H23 H 0.177553 0.033388 1.131404 0.033 Uiso 1 1 calc R U
C24 C 0.2969(11) 0.0023(8) 1.2252(12) 0.018(3) Uani 1 1 d . .
H24 H 0.280399 -0.034718 1.263803 0.021 Uiso 1 1 calc R U
C25 C 0.3824(15) 0.0163(9) 1.2463(13) 0.034(5) Uani 1 1 d . .
C26 C 0.4077(13) 0.0715(9) 1.1893(13) 0.026(4) Uani 1 1 d . .
H26 H 0.466197 0.080053 1.203233 0.031 Uiso 1 1 calc R U
C27 C 0.3428(13) 0.1149(9) 1.1089(13) 0.028(4) Uani 1 1 d . .
H27 H 0.358594 0.153189 1.071819 0.033 Uiso 1 1 calc R U
Cl27 Cl 0.4623(3) -0.0363(3) 1.3435(3) 0.0358(12) Uani 1 1 d . .
O31 O -0.1272(8) 0.1798(6) 0.3418(9) 0.021(3) Uani 1 1 d . .
C32 C -0.1992(11) 0.1611(8) 0.3274(11) 0.015(3) Uani 1 1 d . U
C33 C -0.2237(11) 0.1059(8) 0.3905(12) 0.019(3) Uani 1 1 d . .
H33 H -0.281862 0.092461 0.363572 0.022 Uiso 1 1 calc R U
C34 C -0.1727(13) 0.0710(9) 0.4841(12) 0.026(4) Uani 1 1 d . .
S35 S -0.0636(3) 0.0798(2) 0.5539(3) 0.0261(10) Uani 1 1 d . .
S36 S -0.2134(3) 0.0055(2) 0.5529(3) 0.0254(10) Uani 1 1 d . .
C37 C -0.3292(12) -0.0021(10) 0.4738(13) 0.028(4) Uani 1 1 d . .
H37A H -0.356115 0.044794 0.471203 0.043 Uiso 1 1 calc R U
H37B H -0.354376 -0.036715 0.510230 0.043 Uiso 1 1 calc R U
H37C H -0.338244 -0.018205 0.398342 0.043 Uiso 1 1 calc R U
C41 C -0.2736(13) 0.2006(8) 0.2346(12) 0.026(4) Uani 1 1 d . .
C42 C -0.2463(12) 0.2602(9) 0.1815(12) 0.021(4) Uani 1 1 d . .
H42 H -0.187947 0.271903 0.200657 0.025 Uiso 1 1 calc R U
C43 C -0.3118(14) 0.3007(9) 0.0986(13) 0.034(5) Uani 1 1 d . .
H43 H -0.296403 0.342696 0.068758 0.041 Uiso 1 1 calc R U
C44 C -0.3945(12) 0.2805(9) 0.0623(13) 0.021(3) Uani 1 1 d . U
C45 C -0.4192(13) 0.2228(9) 0.1143(13) 0.026(4) Uani 1 1 d . U
H45 H -0.477689 0.211095 0.093512 0.032 Uiso 1 1 calc R U
C46 C -0.3589(13) 0.1827(9) 0.1960(13) 0.027(4) Uani 1 1 d . .
H46 H -0.376924 0.142013 0.225905 0.032 Uiso 1 1 calc R U
Cl47 Cl -0.4716(4) 0.3270(2) -0.0471(3) 0.0364(12) Uani 1 1 d . .
O51 O -0.0999(11) -0.0132(7) 0.2399(10) 0.045(4) Uani 1 1 d . .
C52 C -0.1756(15) -0.0014(9) 0.1843(13) 0.029(5) Uani 1 1 d . .
C53 C -0.2043(12) 0.0539(9) 0.0982(12) 0.022(4) Uani 1 1 d . .
H53 H -0.263645 0.063080 0.070500 0.026 Uiso 1 1 calc R U
C54 C -0.1581(11) 0.0933(8) 0.0534(11) 0.014(3) Uani 1 1 d . U
S55 S -0.0449(4) 0.0893(2) 0.0850(3) 0.0273(10) Uani 1 1 d . .
S56 S -0.2000(3) 0.1569(2) -0.0551(3) 0.0286(11) Uani 1 1 d . .
C57 C -0.3175(11) 0.1547(9) -0.0879(14) 0.023(4) Uani 1 1 d . .
H57A H -0.339557 0.107302 -0.116715 0.034 Uiso 1 1 calc R U
H57B H -0.344812 0.191196 -0.143647 0.034 Uiso 1 1 calc R U
H57C H -0.329787 0.164337 -0.020521 0.034 Uiso 1 1 calc R U
C61 C -0.2401(10) -0.0484(8) 0.2114(11) 0.013(3) Uani 1 1 d . U
C62 C -0.2100(14) -0.0990(10) 0.2962(13) 0.032(5) Uani 1 1 d . .
H62 H -0.150809 -0.101379 0.337290 0.039 Uiso 1 1 calc R U
C63 C -0.2666(15) -0.1480(9) 0.3231(13) 0.033(5) Uani 1 1 d . .
H63 H -0.245044 -0.182686 0.379862 0.040 Uiso 1 1 calc R U
C64 C -0.3528(12) -0.1430(8) 0.2641(12) 0.020(4) Uani 1 1 d . .
C65 C -0.3907(13) -0.0924(10) 0.1756(14) 0.031(4) Uani 1 1 d . .
H65 H -0.450180 -0.089820 0.136229 0.037 Uiso 1 1 calc R U
C66 C -0.3297(12) -0.0457(8) 0.1522(13) 0.023(4) Uani 1 1 d . .
H66 H -0.350622 -0.011622 0.094407 0.028 Uiso 1 1 calc R U
Cl67 Cl -0.4254(4) -0.2004(2) 0.2979(4) 0.0426(13) 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Tl Tl -2.8358 9.6688 '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'
Cl Cl 0.1484 0.1585 '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
O51 Tl1 O31 87.5(4) . .
O51 Tl1 S35 88.5(3) . .
O31 Tl1 S35 62.1(2) . .
O51 Tl1 S55 61.0(3) . .
O31 Tl1 S55 89.9(2) . .
S35 Tl1 S55 140.21(13) . .
O51 Tl1 S35 63.5(3) . 3_556
O31 Tl1 S35 130.9(2) . 3_556
S35 Tl1 S35 77.55(13) . 3_556
S55 Tl1 S35 106.49(10) . 3_556
O51 Tl1 S15 130.1(3) . 4_565
O31 Tl1 S15 65.3(2) . 4_565
S35 Tl1 S15 110.84(11) . 4_565
S55 Tl1 S15 77.27(9) . 4_565
S35 Tl1 S15 162.55(13) 3_556 4_565
O51 Tl1 S36 101.4(3) . 3_556
O31 Tl1 S36 166.4(2) . 3_556
S35 Tl1 S36 107.46(11) . 3_556
S55 Tl1 S36 103.40(11) . 3_556
S35 Tl1 S36 48.23(11) 3_556 3_556
S15 Tl1 S36 114.42(12) 4_565 3_556
O51 Tl1 S16 130.6(3) . 4_565
O31 Tl1 S16 112.7(2) . 4_565
S35 Tl1 S16 140.96(10) . 4_565
S55 Tl1 S16 73.92(11) . 4_565
S35 Tl1 S16 116.30(11) 3_556 4_565
S15 Tl1 S16 47.56(11) 4_565 4_565
S36 Tl1 S16 69.22(10) 3_556 4_565
O51 Tl1 Tl3 135.5(3) . .
O31 Tl1 Tl3 52.0(2) . .
S35 Tl1 Tl3 58.62(8) . .
S55 Tl1 Tl3 126.40(8) . .
S35 Tl1 Tl3 126.70(7) 3_556 .
S15 Tl1 Tl3 54.32(7) 4_565 .
S36 Tl1 Tl3 115.83(7) 3_556 .
S16 Tl1 Tl3 86.97(6) 4_565 .
O51 Tl1 Tl2 46.9(3) . 3_556
O31 Tl1 Tl2 130.1(2) . 3_556
S35 Tl1 Tl2 122.99(8) . 3_556
S55 Tl1 Tl2 53.88(8) . 3_556
S35 Tl1 Tl2 53.45(7) 3_556 3_556
S15 Tl1 Tl2 124.65(7) 4_565 3_556
S36 Tl1 Tl2 62.24(7) 3_556 3_556
S16 Tl1 Tl2 90.89(6) 4_565 3_556
Tl3 Tl1 Tl2 177.57(3) . 3_556
O51 Tl1 Tl3 98.0(2) . 4_565
O31 Tl1 Tl3 80.7(2) . 4_565
S35 Tl1 Tl3 141.99(8) . 4_565
S55 Tl1 Tl3 38.49(7) . 4_565
S35 Tl1 Tl3 138.45(7) 3_556 4_565
S15 Tl1 Tl3 39.71(6) 4_565 4_565
S36 Tl1 Tl3 107.84(7) 3_556 4_565
S16 Tl1 Tl3 46.80(7) 4_565 4_565
Tl3 Tl1 Tl3 93.134(13) . 4_565
Tl2 Tl1 Tl3 86.228(16) 3_556 4_565
O11 Tl2 O51 77.3(4) . 3_556
O11 Tl2 S15 63.9(2) . .
O51 Tl2 S15 87.2(3) 3_556 .
O11 Tl2 S55 82.7(3) . 3_556
O51 Tl2 S55 59.7(3) 3_556 3_556
S15 Tl2 S55 137.91(14) . 3_556
O11 Tl2 S35 124.4(3) . .
O51 Tl2 S35 63.5(3) 3_556 .
S15 Tl2 S35 75.79(10) . .
S55 Tl2 S35 106.79(10) 3_556 .
O11 Tl2 S55 62.7(3) . 1_556
O51 Tl2 S55 128.9(3) 3_556 1_556
S15 Tl2 S55 101.15(10) . 1_556
S55 Tl2 S55 83.77(11) 3_556 1_556
S35 Tl2 S55 167.43(13) . 1_556
O11 Tl2 Tl1 118.2(3) . 3_556
O51 Tl2 Tl1 45.1(3) 3_556 3_556
S15 Tl2 Tl1 121.10(8) . 3_556
S55 Tl2 Tl1 52.88(7) 3_556 3_556
S35 Tl2 Tl1 54.76(8) . 3_556
S55 Tl2 Tl1 133.79(7) 1_556 3_556
O11 Tl2 Tl3 48.7(3) . 4_566
O51 Tl2 Tl3 121.5(3) 3_556 4_566
S15 Tl2 Tl3 52.94(7) . 4_566
S55 Tl2 Tl3 121.23(7) 3_556 4_566
S35 Tl2 Tl3 126.25(8) . 4_566
S55 Tl2 Tl3 48.40(7) 1_556 4_566
Tl1 Tl2 Tl3 166.31(3) 3_556 4_566
O31 Tl3 O11 118.4(3) . 4_565
O31 Tl3 S55 114.0(2) . 4_566
O11 Tl3 S55 62.6(2) 4_565 4_566
O31 Tl3 S15 124.6(2) . .
O11 Tl3 S15 116.4(2) 4_565 .
S55 Tl3 S15 83.78(10) 4_566 .
O31 Tl3 S15 65.0(2) . 4_565
O11 Tl3 S15 58.1(2) 4_565 4_565
S55 Tl3 S15 103.70(10) 4_566 4_565
S15 Tl3 S15 164.70(19) . 4_565
O31 Tl3 S35 57.1(2) . .
O11 Tl3 S35 161.3(2) 4_565 .
S55 Tl3 S35 136.01(13) 4_566 .
S15 Tl3 S35 73.56(10) . .
S15 Tl3 S35 107.91(10) 4_565 .
O31 Tl3 S16 168.8(2) . .
O11 Tl3 S16 69.8(2) 4_565 .
S55 Tl3 S16 76.26(11) 4_566 .
S15 Tl3 S16 49.65(12) . .
S15 Tl3 S16 118.53(11) 4_565 .
S35 Tl3 S16 112.57(9) . .
O31 Tl3 S56 66.2(2) . 4_566
O11 Tl3 S56 96.1(2) 4_565 4_566
S55 Tl3 S56 49.48(12) 4_566 4_566
S15 Tl3 S56 100.21(12) . 4_566
S15 Tl3 S56 94.72(11) 4_565 4_566
S35 Tl3 S56 97.63(11) . 4_566
S16 Tl3 S56 122.37(9) . 4_566
O31 Tl3 Tl1 47.1(2) . .
O11 Tl3 Tl1 110.2(2) 4_565 .
S55 Tl3 Tl1 156.17(8) 4_566 .
S15 Tl3 Tl1 118.17(8) . .
S15 Tl3 Tl1 57.53(7) 4_565 .
S35 Tl3 Tl1 52.37(7) . .
S16 Tl3 Tl1 124.27(7) . .
S56 Tl3 Tl1 113.16(7) 4_566 .
O31 Tl3 Tl2 84.6(2) . 4_565
O11 Tl3 Tl2 40.6(2) 4_565 4_565
S55 Tl3 Tl2 54.50(7) 4_566 4_565
S15 Tl3 Tl2 137.46(8) . 4_565
S15 Tl3 Tl2 49.40(8) 4_565 4_565
S35 Tl3 Tl2 141.62(7) . 4_565
S16 Tl3 Tl2 105.80(6) . 4_565
S56 Tl3 Tl2 60.80(7) 4_566 4_565
Tl1 Tl3 Tl2 104.365(18) . 4_565
O31 Tl3 Tl1 137.7(2) . 4_566
O11 Tl3 Tl1 82.78(19) 4_565 4_566
S55 Tl3 Tl1 40.65(7) 4_566 4_566
S15 Tl3 Tl1 44.18(8) . 4_566
S15 Tl3 Tl1 138.93(7) 4_565 4_566
S35 Tl3 Tl1 112.92(7) . 4_566
S16 Tl3 Tl1 47.59(7) . 4_566
S56 Tl3 Tl1 75.98(6) 4_566 4_566
Tl1 Tl3 Tl1 162.335(19) . 4_566
Tl2 Tl3 Tl1 93.286(17) 4_565 4_566
C12 O11 Tl2 139.6(9) . .
C12 O11 Tl3 106.9(10) . 4_566
Tl2 O11 Tl3 90.7(4) . 4_566
O11 C12 C13 126.9(15) . .
O11 C12 C22 118.0(14) . .
C13 C12 C22 115.1(15) . .
C14 C13 C12 124.7(15) . .
C14 C13 H13 117.6 . .
C12 C13 H13 117.6 . .
C13 C14 S15 130.5(12) . .
C13 C14 S16 120.4(12) . .
S15 C14 S16 109.0(7) . .
C14 S15 Tl2 113.5(5) . .
C14 S15 Tl3 101.8(5) . .
Tl2 S15 Tl3 110.57(13) . .
C14 S15 Tl3 91.5(5) . 4_566
Tl2 S15 Tl3 77.66(10) . 4_566
Tl3 S15 Tl3 159.19(17) . 4_566
C14 S15 Tl1 88.1(5) . 4_566
Tl2 S15 Tl1 140.01(16) . 4_566
Tl3 S15 Tl1 96.12(10) . 4_566
Tl3 S15 Tl1 68.15(8) 4_566 4_566
C14 S16 C17 105.9(7) . .
C14 S16 Tl3 85.5(5) . .
C17 S16 Tl3 146.7(5) . .
C14 S16 Tl1 81.0(5) . 4_566
C17 S16 Tl1 126.5(5) . 4_566
Tl3 S16 Tl1 85.61(11) . 4_566
S16 C17 H17A 109.5 . .
S16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C22 C27 118.5(16) . .
C23 C22 C12 115.6(16) . .
C27 C22 C12 125.9(14) . .
C24 C23 C22 123.0(18) . .
C24 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C23 C24 C25 118.8(15) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C26 121.0(17) . .
C24 C25 Cl27 120.4(12) . .
C26 C25 Cl27 118.6(17) . .
C25 C26 C27 119.2(18) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C22 C27 C26 119.4(15) . .
C22 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C32 O31 Tl1 128.4(10) . .
C32 O31 Tl3 131.7(9) . .
Tl1 O31 Tl3 80.9(3) . .
O31 C32 C33 125.6(15) . .
O31 C32 C41 117.7(14) . .
C33 C32 C41 116.8(15) . .
C34 C33 C32 127.9(16) . .
C34 C33 H33 116.0 . .
C32 C33 H33 116.0 . .
C33 C34 S35 128.7(14) . .
C33 C34 S36 122.3(15) . .
S35 C34 S36 109.1(9) . .
C34 S35 Tl1 104.6(5) . .
C34 S35 Tl2 105.7(5) . .
Tl1 S35 Tl2 149.67(17) . .
C34 S35 Tl1 99.4(6) . 3_556
Tl1 S35 Tl1 102.45(13) . 3_556
Tl2 S35 Tl1 71.80(8) . 3_556
C34 S35 Tl3 112.0(6) . .
Tl1 S35 Tl3 69.01(8) . .
Tl2 S35 Tl3 99.97(11) . .
Tl1 S35 Tl3 148.60(16) 3_556 .
C34 S36 C37 106.9(9) . .
C34 S36 Tl1 92.0(7) . 3_556
C37 S36 Tl1 143.6(6) . 3_556
S36 C37 H37A 109.5 . .
S36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
S36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C46 C41 C42 118.2(15) . .
C46 C41 C32 127.1(15) . .
C42 C41 C32 114.6(16) . .
C43 C42 C41 117.4(17) . .
C43 C42 H42 121.3 . .
C41 C42 H42 121.3 . .
C44 C43 C42 122.0(16) . .
C44 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
C43 C44 C45 119.3(16) . .
C43 C44 Cl47 120.7(13) . .
C45 C44 Cl47 120.0(14) . .
C46 C45 C44 120.9(18) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C41 C46 C45 121.8(17) . .
C41 C46 H46 119.1 . .
C45 C46 H46 119.1 . .
C52 O51 Tl1 124.1(11) . .
C52 O51 Tl2 130.5(11) . 3_556
Tl1 O51 Tl2 87.9(5) . 3_556
O51 C52 C53 123.9(19) . .
O51 C52 C61 115.6(15) . .
C53 C52 C61 120.5(18) . .
C54 C53 C52 128.9(19) . .
C54 C53 H53 115.6 . .
C52 C53 H53 115.6 . .
C53 C54 S56 125.2(14) . .
C53 C54 S55 127.3(13) . .
S56 C54 S55 107.4(9) . .
C54 S55 Tl3 105.2(5) . 4_565
C54 S55 Tl1 98.3(5) . .
Tl3 S55 Tl1 100.86(12) 4_565 .
C54 S55 Tl2 112.2(5) . 3_556
Tl3 S55 Tl2 142.56(19) 4_565 3_556
Tl1 S55 Tl2 73.23(8) . 3_556
C54 S55 Tl2 101.3(5) . 1_554
Tl3 S55 Tl2 77.10(9) 4_565 1_554
Tl1 S55 Tl2 160.21(19) . 1_554
Tl2 S55 Tl2 96.23(11) 3_556 1_554
C54 S56 C57 104.8(8) . .
C54 S56 Tl3 88.7(6) . 4_565
C57 S56 Tl3 153.5(5) . 4_565
S56 C57 H57A 109.5 . .
S56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C62 C61 C66 117.6(16) . .
C62 C61 C52 118.5(16) . .
C66 C61 C52 123.8(14) . .
C61 C62 C63 121.8(19) . .
C61 C62 H62 119.1 . .
C63 C62 H62 119.1 . .
C64 C63 C62 118.4(15) . .
C64 C63 H63 120.8 . .
C62 C63 H63 120.8 . .
C63 C64 C65 124.3(16) . .
C63 C64 Cl67 119.9(12) . .
C65 C64 Cl67 115.8(15) . .
C64 C65 C66 114.1(17) . .
C64 C65 H65 123.0 . .
C66 C65 H65 123.0 . .
C61 C66 C65 123.7(15) . .
C61 C66 H66 118.1 . .
C65 C66 H66 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 O51 2.760(14) .
Tl1 O31 2.794(12) .
Tl1 S35 3.196(4) .
Tl1 S55 3.241(4) .
Tl1 S35 3.345(4) 3_556
Tl1 S15 3.424(4) 4_565
Tl1 S36 3.534(5) 3_556
Tl1 S16 3.618(5) 4_565
Tl1 Tl3 3.7674(8) .
Tl1 Tl2 3.8913(9) 3_556
Tl1 Tl3 4.8862(9) 4_565
Tl2 O11 2.629(12) .
Tl2 O51 2.845(16) 3_556
Tl2 S15 3.137(4) .
Tl2 S55 3.283(4) 3_556
Tl2 S35 3.291(4) .
Tl2 S55 3.371(4) 1_556
Tl2 Tl3 4.0365(9) 4_566
Tl3 O31 3.008(11) .
Tl3 O11 3.031(12) 4_565
Tl3 S55 3.097(4) 4_566
Tl3 S15 3.139(4) .
Tl3 S15 3.297(4) 4_565
Tl3 S35 3.445(4) .
Tl3 S16 3.572(4) .
Tl3 S56 3.581(5) 4_566
O11 C12 1.228(19) .
C12 C13 1.43(2) .
C12 C22 1.54(2) .
C13 C14 1.36(2) .
C13 H13 0.9300 .
C14 S15 1.706(16) .
C14 S16 1.787(14) .
S16 C17 1.801(18) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C22 C23 1.39(2) .
C22 C27 1.37(3) .
C23 C24 1.37(2) .
C23 H23 0.9300 .
C24 C25 1.36(3) .
C24 H24 0.9300 .
C25 C26 1.39(2) .
C25 Cl27 1.739(19) .
C26 C27 1.43(2) .
C26 H26 0.9300 .
C27 H27 0.9300 .
O31 C32 1.186(19) .
C32 C33 1.43(2) .
C32 C41 1.54(2) .
C33 C34 1.35(2) .
C33 H33 0.9300 .
C34 S35 1.71(2) .
C34 S36 1.749(16) .
S36 C37 1.820(18) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C41 C46 1.36(3) .
C41 C42 1.43(2) .
C42 C43 1.42(2) .
C42 H42 0.9300 .
C43 C44 1.33(3) .
C43 H43 0.9300 .
C44 C45 1.38(2) .
C44 Cl47 1.735(17) .
C45 C46 1.37(2) .
C45 H45 0.9300 .
C46 H46 0.9300 .
O51 C52 1.22(2) .
C52 C53 1.44(2) .
C52 C61 1.50(2) .
C53 C54 1.31(2) .
C53 H53 0.9300 .
C54 S56 1.745(14) .
C54 S55 1.766(17) .
S56 C57 1.832(17) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C61 C62 1.37(2) .
C61 C66 1.40(2) .
C62 C63 1.42(3) .
C62 H62 0.9300 .
C63 C64 1.35(3) .
C63 H63 0.9300 .
C64 C65 1.42(2) .
C64 Cl67 1.755(16) .
C65 C66 1.43(2) .
C65 H65 0.9300 .
C66 H66 0.9300 .
