#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009232.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_7009232
loop_
_publ_author_name
'Kimblin, Clare'
'Bridgewater, Brian M.'
'Hascall, Tony'
'Parkin, Gerard'
_publ_section_title
;
 The synthesis and structural characterization of
 bis(mercaptoimidazolyl)(pyrazolyl)hydroborato and
 tris(mercaptoimidazolyl)hydroborato complexes of thallium(I) and
 thallium(III)
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1267
_journal_paper_doi               10.1039/a909542j
_journal_year                    2000
_chemical_formula_sum            'C54 H44 B2 Cl N12 O4 S6 Tl'
_chemical_formula_weight         1378.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2960(10)
_cell_angle_beta                 97.4230(10)
_cell_angle_gamma                109.7240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8480(6)
_cell_length_b                   12.0738(7)
_cell_length_c                   22.1239(12)
_cell_measurement_temperature    228(2)
_cell_volume                     2950.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20600
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.517
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+5.8937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                10116
_reflns_number_total             12786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909542j.txt
_cod_data_source_block           2cks10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009232
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 0.0000 0.5000 0.0000 0.02775(8) Uani 1 2 d S . .
Tl2 Tl 0.0000 0.5000 0.5000 0.02852(8) Uani 1 2 d S . .
S1 S -0.00653(10) 0.70004(10) 0.05158(5) 0.0294(2) Uani 1 1 d . . .
S2 S 0.00347(10) 0.40539(10) 0.10906(5) 0.0320(2) Uani 1 1 d . . .
S3 S 0.24206(10) 0.57914(10) 0.01580(6) 0.0320(3) Uani 1 1 d . . .
S4 S -0.01944(10) 0.54619(11) 0.38156(5) 0.0314(2) Uani 1 1 d . . .
S5 S 0.03459(11) 0.72501(11) 0.53475(6) 0.0325(2) Uani 1 1 d . . .
S6 S 0.23961(10) 0.54442(11) 0.50462(6) 0.0318(2) Uani 1 1 d . . .
N11 N 0.0969(3) 0.6813(3) 0.16951(17) 0.0303(8) Uani 1 1 d . . .
N12 N -0.0897(4) 0.6800(4) 0.16110(19) 0.0368(9) Uani 1 1 d . . .
N21 N 0.2320(3) 0.5549(3) 0.16058(18) 0.0312(8) Uani 1 1 d . . .
N22 N 0.2186(4) 0.3727(4) 0.1419(2) 0.0392(10) Uani 1 1 d . . .
N31 N 0.2733(3) 0.7501(3) 0.10702(19) 0.0331(9) Uani 1 1 d . . .
N32 N 0.3294(4) 0.8178(4) 0.0204(2) 0.0389(10) Uani 1 1 d . . .
N71 N 0.2227(3) 0.6842(4) 0.38607(18) 0.0330(9) Uani 1 1 d . . .
N72 N 0.1725(4) 0.5099(4) 0.34049(18) 0.0350(9) Uani 1 1 d . . .
N81 N 0.1120(4) 0.8131(3) 0.42573(18) 0.0316(8) Uani 1 1 d . . .
N82 N -0.0666(4) 0.8157(4) 0.43910(19) 0.0341(9) Uani 1 1 d . . .
N91 N 0.2913(3) 0.7843(3) 0.49411(19) 0.0326(9) Uani 1 1 d . . .
N92 N 0.3395(4) 0.7331(4) 0.58623(19) 0.0358(9) Uani 1 1 d . . .
Cl Cl 0.60408(15) 0.87038(15) 0.28877(9) 0.0609(4) Uani 1 1 d . . .
O1 O 0.7234(6) 0.9173(7) 0.2798(4) 0.134(3) Uani 1 1 d . . .
O2 O 0.5367(9) 0.9169(12) 0.2527(8) 0.277(9) Uani 1 1 d . . .
O3 O 0.5890(13) 0.8950(8) 0.3472(5) 0.236(7) Uani 1 1 d . . .
O4 O 0.5562(6) 0.7478(5) 0.2808(3) 0.114(2) Uani 1 1 d . . .
C11 C 0.0020(4) 0.6830(4) 0.1290(2) 0.0288(9) Uani 1 1 d . . .
C12 C 0.0636(5) 0.6781(5) 0.2273(2) 0.0392(11) Uani 1 1 d . . .
H12A H 0.1132 0.6769 0.2639 0.047 Uiso 1 1 calc R . .
C13 C -0.0506(5) 0.6768(5) 0.2227(2) 0.0451(13) Uani 1 1 d . . .
H13A H -0.0956 0.6741 0.2550 0.054 Uiso 1 1 calc R . .
C21 C 0.1545(4) 0.4480(4) 0.1371(2) 0.0308(10) Uani 1 1 d . . .
C22 C 0.3431(5) 0.5442(5) 0.1803(3) 0.0418(12) Uani 1 1 d . . .
H22A H 0.4124 0.6053 0.1986 0.050 Uiso 1 1 calc R . .
C23 C 0.3362(5) 0.4329(5) 0.1692(3) 0.0487(14) Uani 1 1 d . . .
H23A H 0.3988 0.4016 0.1782 0.058 Uiso 1 1 calc R . .
C31 C 0.2800(4) 0.7176(4) 0.0497(2) 0.0307(10) Uani 1 1 d . . .
C32 C 0.3182(5) 0.8719(5) 0.1131(3) 0.0437(13) Uani 1 1 d . . .
H32A H 0.3234 0.9173 0.1487 0.052 Uiso 1 1 calc R . .
C33 C 0.3529(6) 0.9148(5) 0.0604(3) 0.0489(14) Uani 1 1 d . . .
H33A H 0.3866 0.9946 0.0520 0.059 Uiso 1 1 calc R . .
C41 C -0.2085(4) 0.6755(5) 0.1363(2) 0.0397(12) Uani 1 1 d . . .
C42 C -0.2446(6) 0.7686(6) 0.1460(4) 0.068(2) Uani 1 1 d . . .
H42A H -0.1923 0.8366 0.1688 0.082 Uiso 1 1 calc R . .
C43 C -0.3638(8) 0.7604(9) 0.1208(5) 0.100(3) Uani 1 1 d . . .
H43A H -0.3912 0.8239 0.1262 0.120 Uiso 1 1 calc R . .
C44 C -0.4389(6) 0.6592(9) 0.0883(4) 0.083(3) Uani 1 1 d . . .
H44A H -0.5177 0.6538 0.0714 0.100 Uiso 1 1 calc R . .
C45 C -0.3999(6) 0.5662(8) 0.0805(3) 0.071(2) Uani 1 1 d . . .
H45A H -0.4522 0.4975 0.0583 0.085 Uiso 1 1 calc R . .
C46 C -0.2851(5) 0.5723(6) 0.1049(3) 0.0535(15) Uani 1 1 d . . .
H46A H -0.2589 0.5078 0.1004 0.064 Uiso 1 1 calc R . .
C51 C 0.1793(5) 0.2534(5) 0.1170(3) 0.0510(15) Uani 1 1 d . . .
C52 C 0.2069(8) 0.2354(7) 0.0599(4) 0.077(2) Uani 1 1 d . . .
H52A H 0.2475 0.2995 0.0377 0.093 Uiso 1 1 calc R . .
C53 C 0.1737(11) 0.1218(9) 0.0360(5) 0.116(4) Uani 1 1 d . . .
H53A H 0.1918 0.1084 -0.0029 0.140 Uiso 1 1 calc R . .
C54 C 0.1171(9) 0.0310(8) 0.0667(7) 0.119(5) Uani 1 1 d . . .
H54A H 0.0965 -0.0459 0.0497 0.143 Uiso 1 1 calc R . .
C55 C 0.0886(11) 0.0474(9) 0.1219(9) 0.160(7) Uani 1 1 d . . .
H55A H 0.0460 -0.0181 0.1426 0.192 Uiso 1 1 calc R . .
C56 C 0.1221(10) 0.1638(7) 0.1501(6) 0.124(5) Uani 1 1 d . . .
H56A H 0.1050 0.1764 0.1893 0.149 Uiso 1 1 calc R . .
C61 C 0.3537(5) 0.8273(5) -0.0419(3) 0.0444(13) Uani 1 1 d . . .
C62 C 0.4359(6) 0.7821(5) -0.0608(3) 0.0569(16) Uani 1 1 d . . .
H62A H 0.4734 0.7406 -0.0341 0.068 Uiso 1 1 calc R . .
C63 C 0.4629(8) 0.7989(6) -0.1201(4) 0.078(2) Uani 1 1 d . . .
H63A H 0.5183 0.7678 -0.1340 0.094 Uiso 1 1 calc R . .
C64 C 0.4085(9) 0.8610(7) -0.1585(4) 0.083(3) Uani 1 1 d . . .
H64A H 0.4276 0.8726 -0.1984 0.099 Uiso 1 1 calc R . .
C65 C 0.3276(8) 0.9057(7) -0.1395(4) 0.082(3) Uani 1 1 d . . .
H65A H 0.2915 0.9486 -0.1661 0.098 Uiso 1 1 calc R . .
C66 C 0.2976(6) 0.8875(6) -0.0795(3) 0.0638(18) Uani 1 1 d . . .
H66A H 0.2402 0.9163 -0.0660 0.077 Uiso 1 1 calc R . .
C71 C 0.1287(4) 0.5822(4) 0.3703(2) 0.0300(9) Uani 1 1 d . . .
C72 C 0.3245(5) 0.6738(5) 0.3650(2) 0.0416(12) Uani 1 1 d . . .
H72A H 0.4017 0.7321 0.3694 0.050 Uiso 1 1 calc R . .
C73 C 0.2940(5) 0.5672(5) 0.3376(3) 0.0437(13) Uani 1 1 d . . .
H73A H 0.3457 0.5367 0.3196 0.052 Uiso 1 1 calc R . .
C81 C 0.0296(4) 0.7861(4) 0.4649(2) 0.0303(10) Uani 1 1 d . . .
C82 C 0.0655(5) 0.8576(4) 0.3747(2) 0.0388(11) Uani 1 1 d . . .
H82A H 0.1042 0.8823 0.3402 0.047 Uiso 1 1 calc R . .
C83 C -0.0444(5) 0.8595(5) 0.3826(2) 0.0411(12) Uani 1 1 d . . .
H83A H -0.0962 0.8856 0.3551 0.049 Uiso 1 1 calc R . .
C91 C 0.2908(4) 0.6906(4) 0.5276(2) 0.0314(10) Uani 1 1 d . . .
C92 C 0.3389(5) 0.8853(5) 0.5329(3) 0.0421(12) Uani 1 1 d . . .
H92A H 0.3489 0.9625 0.5214 0.050 Uiso 1 1 calc R . .
C93 C 0.3681(5) 0.8543(5) 0.5892(3) 0.0433(13) Uani 1 1 d . . .
H93A H 0.4017 0.9051 0.6242 0.052 Uiso 1 1 calc R . .
C101 C 0.1057(5) 0.3904(5) 0.3187(2) 0.0378(11) Uani 1 1 d . . .
C102 C 0.0118(6) 0.3666(5) 0.2726(3) 0.0500(14) Uani 1 1 d . . .
H10B H -0.0084 0.4283 0.2537 0.060 Uiso 1 1 calc R . .
C103 C -0.0543(6) 0.2497(6) 0.2538(3) 0.0633(18) Uani 1 1 d . . .
H10E H -0.1190 0.2324 0.2217 0.076 Uiso 1 1 calc R . .
C104 C -0.0254(7) 0.1600(6) 0.2816(3) 0.0652(19) Uani 1 1 d . . .
H10D H -0.0723 0.0813 0.2698 0.078 Uiso 1 1 calc R . .
C105 C 0.0723(8) 0.1850(6) 0.3269(3) 0.069(2) Uani 1 1 d . . .
H10C H 0.0943 0.1231 0.3444 0.082 Uiso 1 1 calc R . .
C106 C 0.1385(6) 0.3004(6) 0.3468(3) 0.0544(15) Uani 1 1 d . . .
H10A H 0.2039 0.3176 0.3785 0.065 Uiso 1 1 calc R . .
C111 C -0.1744(5) 0.8020(5) 0.4657(3) 0.0381(11) Uani 1 1 d . . .
C112 C -0.2803(5) 0.7159(6) 0.4415(3) 0.0563(16) Uani 1 1 d . . .
H11E H -0.2823 0.6658 0.4084 0.068 Uiso 1 1 calc R . .
C113 C -0.3851(6) 0.7043(7) 0.4672(4) 0.076(2) Uani 1 1 d . . .
H11A H -0.4589 0.6466 0.4510 0.091 Uiso 1 1 calc R . .
C114 C -0.3809(6) 0.7772(7) 0.5164(4) 0.066(2) Uani 1 1 d . . .
H11B H -0.4514 0.7682 0.5339 0.079 Uiso 1 1 calc R . .
C115 C -0.2743(6) 0.8625(6) 0.5396(3) 0.0574(16) Uani 1 1 d . . .
H11D H -0.2720 0.9124 0.5729 0.069 Uiso 1 1 calc R . .
C116 C -0.1698(5) 0.8758(5) 0.5145(3) 0.0466(13) Uani 1 1 d . . .
H11C H -0.0965 0.9344 0.5305 0.056 Uiso 1 1 calc R . .
C121 C 0.3508(4) 0.6637(5) 0.6377(2) 0.0381(11) Uani 1 1 d . . .
C122 C 0.4135(5) 0.5862(6) 0.6372(3) 0.0475(13) Uani 1 1 d . . .
H12F H 0.4530 0.5806 0.6037 0.057 Uiso 1 1 calc R . .
C123 C 0.4180(5) 0.5171(6) 0.6862(3) 0.0573(16) Uani 1 1 d . . .
H12D H 0.4582 0.4621 0.6854 0.069 Uiso 1 1 calc R . .
C124 C 0.3639(5) 0.5278(6) 0.7366(3) 0.0592(17) Uani 1 1 d . . .
H12B H 0.3679 0.4812 0.7702 0.071 Uiso 1 1 calc R . .
C125 C 0.3039(6) 0.6077(7) 0.7370(3) 0.0620(18) Uani 1 1 d . . .
H12E H 0.2678 0.6161 0.7714 0.074 Uiso 1 1 calc R . .
C126 C 0.2962(5) 0.6756(6) 0.6876(3) 0.0498(14) Uani 1 1 d . . .
H12C H 0.2543 0.7293 0.6880 0.060 Uiso 1 1 calc R . .
B1 B 0.2238(5) 0.6799(5) 0.1623(3) 0.0314(11) Uani 1 1 d . . .
H1A H 0.2781 0.7223 0.1992 0.038 Uiso 1 1 calc R . .
B2 B 0.2356(5) 0.7938(5) 0.4276(3) 0.0327(11) Uani 1 1 d . . .
H2A H 0.2918 0.8638 0.4110 0.039 Uiso 1 1 calc R . .
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'
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'
B B 0.0013 0.0007 '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
S3 Tl1 S3 180.0 2_565 . ?
S3 Tl1 S2 90.45(4) 2_565 . ?
S3 Tl1 S2 89.55(4) . . ?
S3 Tl1 S2 89.55(4) 2_565 2_565 ?
S3 Tl1 S2 90.45(4) . 2_565 ?
S2 Tl1 S2 180.00(5) . 2_565 ?
S3 Tl1 S1 87.95(3) 2_565 . ?
S3 Tl1 S1 92.05(3) . . ?
S2 Tl1 S1 90.61(4) . . ?
S2 Tl1 S1 89.39(4) 2_565 . ?
S3 Tl1 S1 92.05(3) 2_565 2_565 ?
S3 Tl1 S1 87.95(3) . 2_565 ?
S2 Tl1 S1 89.39(4) . 2_565 ?
S2 Tl1 S1 90.61(4) 2_565 2_565 ?
S1 Tl1 S1 180.00(4) . 2_565 ?
S4 Tl2 S4 180.000(13) 2_566 . ?
S4 Tl2 S6 91.15(4) 2_566 2_566 ?
S4 Tl2 S6 88.85(4) . 2_566 ?
S4 Tl2 S6 88.85(4) 2_566 . ?
S4 Tl2 S6 91.15(4) . . ?
S6 Tl2 S6 180.00(5) 2_566 . ?
S4 Tl2 S5 87.91(4) 2_566 . ?
S4 Tl2 S5 92.09(4) . . ?
S6 Tl2 S5 87.88(4) 2_566 . ?
S6 Tl2 S5 92.12(4) . . ?
S4 Tl2 S5 92.09(4) 2_566 2_566 ?
S4 Tl2 S5 87.91(4) . 2_566 ?
S6 Tl2 S5 92.12(4) 2_566 2_566 ?
S6 Tl2 S5 87.88(4) . 2_566 ?
S5 Tl2 S5 180.0 . 2_566 ?
C11 S1 Tl1 106.84(15) . . ?
C21 S2 Tl1 103.90(17) . . ?
C31 S3 Tl1 103.59(16) . . ?
C71 S4 Tl2 99.85(16) . . ?
C81 S5 Tl2 100.55(16) . . ?
C91 S6 Tl2 99.00(15) . . ?
C11 N11 C12 108.0(4) . . ?
C11 N11 B1 132.9(4) . . ?
C12 N11 B1 119.1(4) . . ?
C11 N12 C13 108.7(4) . . ?
C11 N12 C41 126.5(4) . . ?
C13 N12 C41 124.8(4) . . ?
C21 N21 C22 108.4(4) . . ?
C21 N21 B1 133.7(4) . . ?
C22 N21 B1 117.5(4) . . ?
C21 N22 C23 109.3(4) . . ?
C21 N22 C51 127.0(4) . . ?
C23 N22 C51 123.3(4) . . ?
C31 N31 C32 108.1(4) . . ?
C31 N31 B1 133.2(4) . . ?
C32 N31 B1 118.6(4) . . ?
C31 N32 C33 108.9(4) . . ?
C31 N32 C61 127.6(4) . . ?
C33 N32 C61 123.5(4) . . ?
C71 N71 C72 108.1(4) . . ?
C71 N71 B2 131.7(4) . . ?
C72 N71 B2 119.6(4) . . ?
C71 N72 C73 109.1(4) . . ?
C71 N72 C101 125.8(4) . . ?
C73 N72 C101 125.0(4) . . ?
C81 N81 C82 108.2(4) . . ?
C81 N81 B2 131.6(4) . . ?
C82 N81 B2 120.0(4) . . ?
C81 N82 C83 108.9(4) . . ?
C81 N82 C111 125.7(4) . . ?
C83 N82 C111 125.3(4) . . ?
C91 N91 C92 108.0(4) . . ?
C91 N91 B2 132.2(4) . . ?
C92 N91 B2 119.2(4) . . ?
C91 N92 C93 108.9(4) . . ?
C91 N92 C121 126.1(4) . . ?
C93 N92 C121 124.8(4) . . ?
O2 Cl O3 105.9(10) . . ?
O2 Cl O1 110.7(6) . . ?
O3 Cl O1 111.5(7) . . ?
O2 Cl O4 109.4(8) . . ?
O3 Cl O4 105.1(5) . . ?
O1 Cl O4 113.8(5) . . ?
N11 C11 N12 107.5(4) . . ?
N11 C11 S1 129.4(4) . . ?
N12 C11 S1 122.9(4) . . ?
C13 C12 N11 108.9(5) . . ?
C12 C13 N12 106.9(5) . . ?
N21 C21 N22 106.7(4) . . ?
N21 C21 S2 129.7(4) . . ?
N22 C21 S2 123.5(4) . . ?
C23 C22 N21 109.0(5) . . ?
C22 C23 N22 106.6(5) . . ?
N31 C31 N32 107.4(4) . . ?
N31 C31 S3 129.7(4) . . ?
N32 C31 S3 122.8(4) . . ?
C33 C32 N31 109.1(5) . . ?
C32 C33 N32 106.4(5) . . ?
C42 C41 C46 122.3(6) . . ?
C42 C41 N12 119.8(5) . . ?
C46 C41 N12 117.8(5) . . ?
C41 C42 C43 118.1(7) . . ?
C44 C43 C42 119.7(8) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C46 120.6(7) . . ?
C45 C46 C41 118.7(6) . . ?
C56 C51 C52 122.3(7) . . ?
C56 C51 N22 120.1(7) . . ?
C52 C51 N22 117.6(6) . . ?
C53 C52 C51 118.6(9) . . ?
C54 C53 C52 121.3(11) . . ?
C53 C54 C55 120.6(9) . . ?
C54 C55 C56 121.0(10) . . ?
C51 C56 C55 116.1(11) . . ?
C66 C61 C62 122.1(6) . . ?
C66 C61 N32 117.7(6) . . ?
C62 C61 N32 120.2(6) . . ?
C61 C62 C63 118.8(7) . . ?
C64 C63 C62 120.0(8) . . ?
C65 C64 C63 120.9(8) . . ?
C64 C65 C66 119.7(8) . . ?
C61 C66 C65 118.5(8) . . ?
N71 C71 N72 106.9(4) . . ?
N71 C71 S4 129.1(4) . . ?
N72 C71 S4 124.0(4) . . ?
C73 C72 N71 108.5(5) . . ?
C72 C73 N72 107.4(4) . . ?
N81 C81 N82 107.4(4) . . ?
N81 C81 S5 129.7(4) . . ?
N82 C81 S5 123.0(4) . . ?
C83 C82 N81 108.7(5) . . ?
C82 C83 N82 106.8(5) . . ?
N91 C91 N92 107.2(4) . . ?
N91 C91 S6 128.8(4) . . ?
N92 C91 S6 124.0(4) . . ?
C93 C92 N91 108.8(5) . . ?
C92 C93 N92 107.0(5) . . ?
C102 C101 C106 121.4(6) . . ?
C102 C101 N72 120.3(5) . . ?
C106 C101 N72 118.3(5) . . ?
C101 C102 C103 119.2(6) . . ?
C104 C103 C102 120.4(7) . . ?
C103 C104 C105 120.0(6) . . ?
C104 C105 C106 120.6(6) . . ?
C105 C106 C101 118.3(6) . . ?
C112 C111 C116 121.5(5) . . ?
C112 C111 N82 118.9(5) . . ?
C116 C111 N82 119.6(5) . . ?
C111 C112 C113 118.5(7) . . ?
C114 C113 C112 120.3(6) . . ?
C115 C114 C113 120.2(6) . . ?
C114 C115 C116 120.4(6) . . ?
C111 C116 C115 119.2(6) . . ?
C122 C121 C126 120.7(5) . . ?
C122 C121 N92 121.0(5) . . ?
C126 C121 N92 118.3(5) . . ?
C121 C122 C123 119.5(6) . . ?
C122 C123 C124 120.6(6) . . ?
C125 C124 C123 119.2(6) . . ?
C124 C125 C126 120.9(6) . . ?
C121 C126 C125 119.1(6) . . ?
N11 B1 N21 113.6(4) . . ?
N11 B1 N31 111.7(4) . . ?
N21 B1 N31 111.8(4) . . ?
N81 B2 N91 111.5(4) . . ?
N81 B2 N71 110.8(4) . . ?
N91 B2 N71 111.7(4) . . ?
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 S3 2.6736(11) 2_565 ?
Tl1 S3 2.6736(11) . ?
Tl1 S2 2.6763(12) . ?
Tl1 S2 2.6763(12) 2_565 ?
Tl1 S1 2.6949(11) . ?
Tl1 S1 2.6949(11) 2_565 ?
Tl2 S4 2.6789(12) 2_566 ?
Tl2 S4 2.6789(12) . ?
Tl2 S6 2.6934(11) 2_566 ?
Tl2 S6 2.6934(11) . ?
Tl2 S5 2.6991(12) . ?
Tl2 S5 2.6991(12) 2_566 ?
S1 C11 1.719(5) . ?
S2 C21 1.715(5) . ?
S3 C31 1.718(5) . ?
S4 C71 1.712(5) . ?
S5 C81 1.719(5) . ?
S6 C91 1.711(5) . ?
N11 C11 1.350(6) . ?
N11 C12 1.383(6) . ?
N11 B1 1.538(6) . ?
N12 C11 1.365(6) . ?
N12 C13 1.387(7) . ?
N12 C41 1.426(6) . ?
N21 C21 1.360(6) . ?
N21 C22 1.382(6) . ?
N21 B1 1.545(7) . ?
N22 C21 1.364(6) . ?
N22 C23 1.389(7) . ?
N22 C51 1.438(7) . ?
N31 C31 1.345(6) . ?
N31 C32 1.384(6) . ?
N31 B1 1.555(7) . ?
N32 C31 1.362(6) . ?
N32 C33 1.392(7) . ?
N32 C61 1.442(7) . ?
N71 C71 1.359(6) . ?
N71 C72 1.391(6) . ?
N71 B2 1.561(7) . ?
N72 C71 1.362(6) . ?
N72 C73 1.381(6) . ?
N72 C101 1.436(7) . ?
N81 C81 1.348(6) . ?
N81 C82 1.383(6) . ?
N81 B2 1.553(6) . ?
N82 C81 1.364(6) . ?
N82 C83 1.381(7) . ?
N82 C111 1.434(6) . ?
N91 C91 1.354(6) . ?
N91 C92 1.393(7) . ?
N91 B2 1.554(7) . ?
N92 C91 1.371(6) . ?
N92 C93 1.385(7) . ?
N92 C121 1.436(7) . ?
Cl O2 1.316(8) . ?
Cl O3 1.373(8) . ?
Cl O1 1.375(6) . ?
Cl O4 1.396(6) . ?
C12 C13 1.338(8) . ?
C22 C23 1.338(8) . ?
C32 C33 1.336(8) . ?
C41 C42 1.355(8) . ?
C41 C46 1.387(8) . ?
C42 C43 1.420(10) . ?
C43 C44 1.376(13) . ?
C44 C45 1.368(11) . ?
C45 C46 1.375(9) . ?
C51 C56 1.345(10) . ?
C51 C52 1.379(10) . ?
C52 C53 1.375(11) . ?
C53 C54 1.319(16) . ?
C54 C55 1.340(18) . ?
C55 C56 1.439(15) . ?
C61 C66 1.360(9) . ?
C61 C62 1.372(8) . ?
C62 C63 1.391(9) . ?
C63 C64 1.375(12) . ?
C64 C65 1.355(12) . ?
C65 C66 1.418(10) . ?
C72 C73 1.333(8) . ?
C82 C83 1.343(7) . ?
C92 C93 1.339(8) . ?
C101 C102 1.360(8) . ?
C101 C106 1.396(8) . ?
C102 C103 1.394(9) . ?
C103 C104 1.368(10) . ?
C104 C105 1.377(10) . ?
C105 C106 1.385(9) . ?
C111 C112 1.372(8) . ?
C111 C116 1.381(8) . ?
C112 C113 1.398(9) . ?
C113 C114 1.381(11) . ?
C114 C115 1.367(10) . ?
C115 C116 1.383(8) . ?
C121 C122 1.377(8) . ?
C121 C126 1.381(8) . ?
C122 C123 1.379(8) . ?
C123 C124 1.381(9) . ?
C124 C125 1.378(10) . ?
C125 C126 1.381(9) . ?
