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#$Date: 2024-04-05 02:18:14 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715101.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_7715101
loop_
_publ_author_name
'Royo, David'
'Moreno, Sonia'
'Rodríguez-Castillo, María'
'Monge, Miguel'
'Olmos, M. Elena'
'Zubkov, Fedor I.'
'Pronina, Anastasia A.'
'Mahmoudi, Ghodrat'
'López-de-Luzuriaga, José M'
_publ_section_title
;
 Terpyridine isomerism as a tool for tuning red-to-NIR emissive properties
 in heteronuclear gold(I)-thallium(I) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4652
_journal_page_last               4661
_journal_paper_doi               10.1039/d3dt04161a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C43 H13 Au2 Cl20 N3 S Tl2'
_chemical_formula_weight         2115.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.1240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.5975(15)
_cell_length_b                   10.7247(3)
_cell_length_c                   30.8509(10)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.916
_cell_measurement_theta_min      2.338
_cell_volume                     12215.2(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            137038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    10.993
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_description       plate
_exptl_crystal_F_000             7744
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.219
_refine_diff_density_min         -2.919
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14581
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0696
_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)+(0.1099P)²+71.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7207
_reflns_number_total             14581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04161a2.cif
_cod_data_source_block           bsm132dr28
_cod_depositor_comments
'Adding full bibliography for 7715100--7715102.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715101
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.350
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.37976(2) 0.53748(6) 0.15937(2) 0.0856(2) Uani 1 1 d . . . . .
Au2 Au 0.33622(2) 0.04399(5) 0.12019(2) 0.07572(19) Uani 1 1 d . . . . .
Tl1A Tl 0.37604(3) 0.27393(15) 0.18162(7) 0.1132(5) Uani 0.8 1 d . . P A 1
Tl1B Tl 0.3597(2) 0.2877(8) 0.1680(3) 0.1132(5) Uani 0.2 1 d . . P A 2
Tl2 Tl 0.37865(2) -0.19214(7) 0.14296(3) 0.1125(3) Uani 1 1 d . . . . .
C1 C 0.3680(4) 0.5869(13) 0.2126(5) 0.079(3) Uani 1 1 d . U . . .
C2 C 0.3938(5) 0.5804(17) 0.2668(6) 0.095(4) Uani 1 1 d . U . . .
C3 C 0.3865(5) 0.5983(16) 0.3036(6) 0.096(4) Uani 1 1 d . U . . .
C4 C 0.3516(5) 0.6297(15) 0.2872(7) 0.098(4) Uani 1 1 d . U . . .
C5 C 0.3251(5) 0.6412(15) 0.2349(7) 0.096(4) Uani 1 1 d . U . . .
C6 C 0.3343(4) 0.6214(15) 0.1995(6) 0.089(4) Uani 1 1 d . U . . .
Cl1 Cl 0.43784(16) 0.5403(7) 0.2878(2) 0.1526(16) Uani 1 1 d . . . . .
Cl2 Cl 0.41993(16) 0.5867(8) 0.3695(2) 0.1526(16) Uani 1 1 d . . . . .
Cl3 Cl 0.34122(18) 0.6491(5) 0.3334(2) 0.1341(19) Uani 1 1 d . . . . .
Cl4 Cl 0.28144(15) 0.6775(5) 0.2146(2) 0.1318(18) Uani 1 1 d . . . . .
Cl5 Cl 0.30028(14) 0.6340(6) 0.13286(19) 0.1307(18) Uani 1 1 d . . . . .
C7 C 0.3903(4) 0.4921(13) 0.1049(6) 0.084(3) Uani 1 1 d . U . . .
C8 C 0.3631(4) 0.4482(14) 0.0544(6) 0.088(4) Uani 1 1 d . U . . .
C9 C 0.3693(4) 0.4356(13) 0.0157(5) 0.083(3) Uani 1 1 d . U . . .
C10 C 0.4032(5) 0.4548(15) 0.0244(6) 0.094(4) Uani 1 1 d . U . . .
C11 C 0.4308(5) 0.496(2) 0.0735(7) 0.117(6) Uani 1 1 d . U . . .
C12 C 0.4240(5) 0.5109(18) 0.1126(6) 0.103(5) Uani 1 1 d . U . . .
Cl6 Cl 0.32101(15) 0.4188(6) 0.0408(2) 0.1340(8) Uani 1 1 d . . . . .
Cl7 Cl 0.33398(15) 0.3946(6) -0.0473(2) 0.1340(8) Uani 1 1 d . . . . .
Cl8 Cl 0.41024(15) 0.4371(6) -0.0235(2) 0.1340(8) Uani 1 1 d . . . . .
Cl9 Cl 0.47240(15) 0.5256(6) 0.0862(2) 0.1340(8) Uani 1 1 d . . . . .
Cl10 Cl 0.45788(16) 0.5709(6) 0.1724(2) 0.1340(8) Uani 1 1 d . . . . .
C13 C 0.3258(4) 0.0163(13) 0.1766(5) 0.078(3) Uani 1 1 d . U . . .
C14 C 0.3520(4) -0.0092(14) 0.2288(6) 0.082(3) Uani 1 1 d . U . . .
C15 C 0.3449(4) -0.0202(12) 0.2675(5) 0.080(3) Uani 1 1 d . U . . .
C16 C 0.3090(5) -0.0027(15) 0.2528(6) 0.087(4) Uani 1 1 d . U . . .
C17 C 0.2827(5) 0.0232(16) 0.2005(7) 0.094(4) Uani 1 1 d . U . . .
C18 C 0.2899(4) 0.0304(15) 0.1627(6) 0.088(4) Uani 1 1 d . U . . .
Cl11 Cl 0.39747(12) -0.0241(5) 0.25002(17) 0.1098(14) Uani 1 1 d . . . . .
Cl12 Cl 0.37912(13) -0.0475(4) 0.33209(15) 0.1036(12) Uani 1 1 d . . . . .
Cl13 Cl 0.29979(15) -0.0119(5) 0.29925(19) 0.1193(15) Uani 1 1 d . . . . .
Cl14 Cl 0.23923(14) 0.0424(6) 0.1839(2) 0.135(2) Uani 1 1 d . . . . .
Cl15 Cl 0.25764(13) 0.0684(6) 0.10124(18) 0.1255(17) Uani 1 1 d . . . . .
C19 C 0.3443(4) 0.0753(13) 0.0608(5) 0.076(3) Uani 1 1 d . U . . .
C20 C 0.3157(4) 0.0670(14) 0.0092(5) 0.080(3) Uani 1 1 d . U . . .
C21 C 0.3217(5) 0.0711(16) -0.0297(6) 0.094(4) Uani 1 1 d . U . . .
C22 C 0.3560(5) 0.0879(14) -0.0196(6) 0.087(4) Uani 1 1 d . U . . .
C23 C 0.3848(4) 0.0949(13) 0.0317(6) 0.081(3) Uani 1 1 d . U . . .
C24 C 0.3780(4) 0.0886(14) 0.0703(5) 0.077(3) Uani 1 1 d . U . . .
Cl16 Cl 0.27206(12) 0.0544(6) -0.00636(18) 0.1201(16) Uani 1 1 d . . . . .
Cl17 Cl 0.28414(15) 0.0641(6) -0.09633(17) 0.1316(18) Uani 1 1 d . . . . .
Cl18 Cl 0.36220(15) 0.0913(5) -0.07004(18) 0.1159(15) Uani 1 1 d . . . . .
Cl19 Cl 0.42746(13) 0.1126(5) 0.04567(19) 0.1163(14) Uani 1 1 d . . . . .
Cl20 Cl 0.41582(11) 0.0929(5) 0.13460(16) 0.1067(13) Uani 1 1 d . . . . .
N1 N 0.3459(5) 0.3016(13) 0.2365(6) 0.108(4) Uani 1 1 d . U . . .
C25 C 0.3100(7) 0.3238(19) 0.2111(8) 0.124(6) Uani 1 1 d . U . . .
H25 H 0.2969 0.3351 0.1751 0.149 Uiso 1 1 calc R U . . .
C26 C 0.2915(7) 0.331(2) 0.2350(8) 0.133(7) Uani 1 1 d . U . . .
H26 H 0.2665 0.3420 0.2161 0.159 Uiso 1 1 calc R U . . .
C27 C 0.3128(6) 0.3201(17) 0.2893(7) 0.115(5) Uani 1 1 d . U . . .
H27 H 0.3023 0.3302 0.3079 0.138 Uiso 1 1 calc R U . . .
C28 C 0.3492(5) 0.2951(15) 0.3159(7) 0.097(4) Uani 1 1 d . U . . .
C29 C 0.3639(6) 0.2853(15) 0.2865(7) 0.103(4) Uani 1 1 d . U . . .
H29 H 0.3884 0.2656 0.3041 0.124 Uiso 1 1 calc R U . . .
N2 N 0.3523(4) 0.2720(12) 0.3957(5) 0.091(3) Uani 1 1 d . U . . .
C30 C 0.3709(5) 0.2705(14) 0.3747(6) 0.092(4) Uani 1 1 d . U . . .
C31 C 0.3703(5) 0.2474(14) 0.4474(6) 0.090(3) Uani 1 1 d . U . . .
C32 C 0.4065(5) 0.2248(15) 0.4786(7) 0.096(4) Uani 1 1 d . U . . .
H32 H 0.4180 0.2087 0.5141 0.116 Uiso 1 1 calc R U . . .
C33 C 0.4261(5) 0.2265(16) 0.4552(7) 0.098(4) Uani 1 1 d . U . . .
C34 C 0.4081(5) 0.2554(15) 0.4030(7) 0.098(4) Uani 1 1 d . U . . .
H34 H 0.4205 0.2646 0.3871 0.117 Uiso 1 1 calc R U . . .
N3 N 0.3433(5) 0.2343(14) 0.5421(6) 0.104(4) Uani 1 1 d . U . . .
C35 C 0.3610(5) 0.2334(15) 0.5203(7) 0.103(4) Uani 1 1 d . U . . .
H35 H 0.3858 0.2198 0.5421 0.123 Uiso 1 1 calc R U . . .
C36 C 0.3465(5) 0.2504(13) 0.4680(7) 0.090(4) Uani 1 1 d . U . . .
C37 C 0.3115(6) 0.273(2) 0.4384(8) 0.123(6) Uani 1 1 d . U . . .
H37 H 0.3001 0.2851 0.4027 0.148 Uiso 1 1 calc R U . . .
C38 C 0.2912(6) 0.278(2) 0.4597(8) 0.133(7) Uani 1 1 d . U . . .
H38 H 0.2666 0.2969 0.4394 0.160 Uiso 1 1 calc R U . . .
C39 C 0.3091(6) 0.2546(18) 0.5117(8) 0.111(5) Uani 1 1 d . U . . .
H39 H 0.2958 0.2530 0.5263 0.133 Uiso 1 1 calc R U . . .
S S 0.4956(2) 0.2591(10) 0.4747(3) 0.192(3) Uani 1 1 d . . . . .
C40 C 0.4660(5) 0.2009(17) 0.4895(8) 0.110(5) Uani 1 1 d . U . . .
C41 C 0.4862(5) 0.136(2) 0.5374(9) 0.128(6) Uani 1 1 d . U . . .
H41 H 0.4767 0.1005 0.5547 0.153 Uiso 1 1 calc R U . . .
C42 C 0.5244(6) 0.134(3) 0.5558(12) 0.167(10) Uani 1 1 d . U . . .
H42 H 0.5416 0.0920 0.5861 0.200 Uiso 1 1 calc R U . . .
C43 C 0.5329(6) 0.192(3) 0.5290(9) 0.145(9) Uani 1 1 d . U . . .
H43 H 0.5564 0.1977 0.5372 0.173 Uiso 1 1 calc R U . . .
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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 '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'
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
C7 Au1 C1 178.3(6) . . ?
C7 Au1 Tl1B 94.7(5) . . ?
C1 Au1 Tl1B 86.2(4) . . ?
C7 Au1 Tl1A 91.9(4) . . ?
C1 Au1 Tl1A 89.3(4) . . ?
C7 Au1 Tl2 94.7(4) . 1_565 ?
C1 Au1 Tl2 84.0(4) . 1_565 ?
Tl1B Au1 Tl2 163.03(14) . 1_565 ?
Tl1A Au1 Tl2 173.03(4) . 1_565 ?
C13 Au2 C19 177.4(6) . . ?
C13 Au2 Tl1B 83.6(4) . . ?
C19 Au2 Tl1B 96.4(4) . . ?
C13 Au2 Tl2 95.3(4) . . ?
C19 Au2 Tl2 86.8(4) . . ?
Tl1B Au2 Tl2 130.00(15) . . ?
C13 Au2 Tl1A 85.3(4) . . ?
C19 Au2 Tl1A 95.1(4) . . ?
Tl2 Au2 Tl1A 118.20(4) . . ?
N1 Tl1A Au1 98.8(3) . . ?
N1 Tl1A Au2 99.2(3) . . ?
Au1 Tl1A Au2 137.13(6) . . ?
N1 Tl1B Au1 104.9(4) . . ?
N1 Tl1B Au2 107.0(4) . . ?
Au1 Tl1B Au2 146.6(3) . . ?
N3 Tl2 Au1 88.6(3) 6 1_545 ?
N3 Tl2 Au2 89.3(3) 6 . ?
Au1 Tl2 Au2 145.16(4) 1_545 . ?
C6 C1 C2 113.1(13) . . ?
C6 C1 Au1 124.3(11) . . ?
C2 C1 Au1 122.4(12) . . ?
C3 C2 C1 124.8(16) . . ?
C3 C2 Cl1 118.2(14) . . ?
C1 C2 Cl1 116.9(11) . . ?
C2 C3 C4 118.3(15) . . ?
C2 C3 Cl2 121.5(15) . . ?
C4 C3 Cl2 120.2(12) . . ?
C5 C4 C3 120.4(14) . . ?
C5 C4 Cl3 120.2(15) . . ?
C3 C4 Cl3 119.4(14) . . ?
C4 C5 C6 118.2(16) . . ?
C4 C5 Cl4 120.2(13) . . ?
C6 C5 Cl4 121.6(14) . . ?
C1 C6 C5 124.9(15) . . ?
C1 C6 Cl5 116.9(11) . . ?
C5 C6 Cl5 118.1(13) . . ?
C12 C7 C8 114.3(13) . . ?
C12 C7 Au1 123.2(11) . . ?
C8 C7 Au1 122.3(12) . . ?
C9 C8 C7 121.5(15) . . ?
C9 C8 Cl6 119.9(13) . . ?
C7 C8 Cl6 118.5(12) . . ?
C8 C9 C10 122.9(14) . . ?
C8 C9 Cl7 119.8(13) . . ?
C10 C9 Cl7 117.4(12) . . ?
C11 C10 C9 117.5(14) . . ?
C11 C10 Cl8 120.5(14) . . ?
C9 C10 Cl8 121.9(13) . . ?
C10 C11 C12 119.1(16) . . ?
C10 C11 Cl9 119.9(13) . . ?
C12 C11 Cl9 121.0(14) . . ?
C7 C12 C11 124.5(15) . . ?
C7 C12 Cl10 116.8(12) . . ?
C11 C12 Cl10 118.4(14) . . ?
C14 C13 C18 116.5(12) . . ?
C14 C13 Au2 124.6(11) . . ?
C18 C13 Au2 118.8(11) . . ?
C13 C14 C15 124.0(14) . . ?
C13 C14 Cl11 119.8(11) . . ?
C15 C14 Cl11 116.2(12) . . ?
C14 C15 C16 118.3(13) . . ?
C14 C15 Cl12 121.4(12) . . ?
C16 C15 Cl12 120.3(11) . . ?
C17 C16 C15 117.9(13) . . ?
C17 C16 Cl13 122.8(13) . . ?
C15 C16 Cl13 119.3(12) . . ?
C18 C17 C16 123.1(15) . . ?
C18 C17 Cl14 120.2(13) . . ?
C16 C17 Cl14 116.7(12) . . ?
C17 C18 C13 120.1(14) . . ?
C17 C18 Cl15 121.0(13) . . ?
C13 C18 Cl15 118.7(11) . . ?
C24 C19 C20 116.8(12) . . ?
C24 C19 Au2 122.7(10) . . ?
C20 C19 Au2 119.9(11) . . ?
C21 C20 C19 120.0(14) . . ?
C21 C20 Cl16 120.1(12) . . ?
C19 C20 Cl16 119.9(11) . . ?
C20 C21 C22 122.6(14) . . ?
C20 C21 Cl17 119.4(13) . . ?
C22 C21 Cl17 118.0(11) . . ?
C23 C22 C21 117.9(12) . . ?
C23 C22 Cl18 121.2(12) . . ?
C21 C22 Cl18 120.8(12) . . ?
C22 C23 C24 118.4(14) . . ?
C22 C23 Cl19 119.1(11) . . ?
C24 C23 Cl19 122.5(12) . . ?
C19 C24 C23 124.3(13) . . ?
C19 C24 Cl20 119.5(10) . . ?
C23 C24 Cl20 116.2(11) . . ?
C29 N1 C25 117.0(17) . . ?
C29 N1 Tl1B 135.8(15) . . ?
C25 N1 Tl1B 107.0(13) . . ?
C29 N1 Tl1A 122.8(14) . . ?
C25 N1 Tl1A 120.0(12) . . ?
N1 C25 C26 124.7(19) . . ?
C25 C26 C27 115(2) . . ?
C28 C27 C26 121.2(19) . . ?
C27 C28 C29 117.2(17) . . ?
C27 C28 C30 119.7(15) . . ?
C29 C28 C30 123.0(17) . . ?
N1 C29 C28 124.5(19) . . ?
C30 N2 C31 117.4(15) . . ?
N2 C30 C34 123.9(16) . . ?
N2 C30 C28 115.4(16) . . ?
C34 C30 C28 120.6(15) . . ?
N2 C31 C32 123.5(15) . . ?
N2 C31 C36 113.7(15) . . ?
C32 C31 C36 122.8(15) . . ?
C31 C32 C33 117.9(16) . . ?
C34 C33 C32 118.7(17) . . ?
C34 C33 C40 123.4(16) . . ?
C32 C33 C40 117.9(16) . . ?
C33 C34 C30 118.2(16) . . ?
C39 N3 C35 116.2(17) . . ?
C39 N3 Tl2 125.1(12) . 6_556 ?
C35 N3 Tl2 118.6(14) . 6_556 ?
N3 C35 C36 126.0(19) . . ?
C37 C36 C35 115.7(17) . . ?
C37 C36 C31 123.5(16) . . ?
C35 C36 C31 120.8(17) . . ?
C36 C37 C38 121(2) . . ?
C39 C38 C37 116(2) . . ?
N3 C39 C38 124.8(19) . . ?
C43 S C40 93.3(12) . . ?
C41 C40 C33 129.5(17) . . ?
C41 C40 S 108.7(15) . . ?
C33 C40 S 121.7(15) . . ?
C40 C41 C42 110(2) . . ?
C43 C42 C41 117(3) . . ?
C42 C43 S 111(2) . . ?
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
Au1 C7 2.042(14) . ?
Au1 C1 2.054(13) . ?
Au1 Tl1B 2.883(8) . ?
Au1 Tl1A 2.9352(18) . ?
Au1 Tl2 2.9392(9) 1_565 ?
Au2 C13 2.058(13) . ?
Au2 C19 2.084(13) . ?
Au2 Tl1B 2.893(8) . ?
Au2 Tl2 2.9993(9) . ?
Au2 Tl1A 3.0084(18) . ?
Tl1A N1 2.703(14) . ?
Tl1B N1 2.514(16) . ?
Tl2 N3 2.621(14) 6 ?
Tl2 Au1 2.9392(9) 1_545 ?
C1 C6 1.37(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.36(2) . ?
C2 Cl1 1.744(18) . ?
C3 C4 1.38(2) . ?
C3 Cl2 1.723(17) . ?
C4 C5 1.37(2) . ?
C4 Cl3 1.741(15) . ?
C5 C6 1.38(2) . ?
C5 Cl4 1.721(18) . ?
C6 Cl5 1.746(16) . ?
C7 C12 1.40(2) . ?
C7 C8 1.41(2) . ?
C8 C9 1.38(2) . ?
C8 Cl6 1.707(17) . ?
C9 C10 1.39(2) . ?
C9 Cl7 1.737(15) . ?
C10 C11 1.38(2) . ?
C10 Cl8 1.686(16) . ?
C11 C12 1.41(2) . ?
C11 Cl9 1.697(19) . ?
C12 Cl10 1.724(18) . ?
C13 C14 1.39(2) . ?
C13 C18 1.42(2) . ?
C14 C15 1.405(18) . ?
C14 Cl11 1.753(15) . ?
C15 C16 1.41(2) . ?
C15 Cl12 1.725(16) . ?
C16 C17 1.39(2) . ?
C16 Cl13 1.701(14) . ?
C17 C18 1.38(2) . ?
C17 Cl14 1.715(17) . ?
C18 Cl15 1.664(16) . ?
C19 C24 1.368(19) . ?
C19 C20 1.375(19) . ?
C20 C21 1.372(19) . ?
C20 Cl16 1.727(15) . ?
C21 C22 1.39(2) . ?
C21 Cl17 1.780(16) . ?
C22 C23 1.37(2) . ?
C22 Cl18 1.728(14) . ?
C23 C24 1.384(17) . ?
C23 Cl19 1.710(15) . ?
C24 Cl20 1.740(14) . ?
N1 C29 1.29(2) . ?
N1 C25 1.35(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.37(3) . ?
C28 C29 1.39(2) . ?
C28 C30 1.53(2) . ?
N2 C30 1.31(2) . ?
N2 C31 1.351(19) . ?
C30 C34 1.38(2) . ?
C31 C32 1.36(2) . ?
C31 C36 1.51(2) . ?
C32 C33 1.41(2) . ?
C33 C34 1.37(2) . ?
C33 C40 1.50(3) . ?
N3 C39 1.28(2) . ?
N3 C35 1.29(2) . ?
N3 Tl2 2.621(14) 6_556 ?
C35 C36 1.37(2) . ?
C36 C37 1.32(2) . ?
C37 C38 1.39(3) . ?
C38 C39 1.35(3) . ?
S C43 1.72(3) . ?
S C40 1.73(2) . ?
C40 C41 1.41(3) . ?
C41 C42 1.46(3) . ?
C42 C43 1.25(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C43 H43 Cl19 0.93 3.16 3.70(2) 119.5 2_655
C43 H43 Cl2 0.93 3.37 3.53(2) 92.6 5_666
