#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317637.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_4317637
loop_
_publ_author_name
'Eduardo J. Fernández'
'Peter G. Jones'
'Antonio Laguna'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'Javier Pérez'
'M. Elena Olmos'
_publ_section_title
;
 Synthesis, Structure, and Photophysical Studies of Luminescent Two- and
 Three-Dimensional Gold-Thallium Supramolecular Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1056
_journal_page_last               1063
_journal_paper_doi               10.1021/ic010961u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C43 H20 Au2 Cl20 N3 O Tl2'
_chemical_formula_weight         2106.29
_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                96.6324(5)
_cell_angle_beta                 96.6337(5)
_cell_angle_gamma                109.7422(9)
_cell_formula_units_Z            2
_cell_length_a                   11.11050(10)
_cell_length_b                   14.5956(2)
_cell_length_c                   18.4964(3)
_cell_measurement_reflns_used    27724
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     2765.69(7)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω & φ-scan'
_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  0.08
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38269
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    12.102
_exptl_absorpt_correction_T_max  0.1957
_exptl_absorpt_correction_T_min  0.0738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1195)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.086
_refine_diff_density_min         -3.123
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+15.5740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                11230
_reflns_number_total             12995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010961u_2.cif
_cod_data_source_block           ele4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2765.69(6)
_cod_database_code               4317637
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 -0.19644(3) 0.36342(2) 0.239640(17) 0.02542(8) Uani 1 1 d . . .
Tl2 Tl 0.25273(3) 0.27135(2) 0.290596(17) 0.02573(8) Uani 1 1 d . . .
Au1 Au 0.05466(3) 0.34104(2) 0.207581(16) 0.02065(8) Uani 1 1 d . . .
Au2 Au 0.54394(3) 0.33194(2) 0.292019(16) 0.02169(8) Uani 1 1 d . . .
Cl1 Cl 0.0354(2) 0.47513(16) 0.08338(12) 0.0386(5) Uani 1 1 d D . .
Cl2 Cl 0.1583(2) 0.70223(16) 0.09849(12) 0.0360(5) Uani 1 1 d D . .
Cl3 Cl 0.3313(2) 0.82634(15) 0.24613(15) 0.0421(5) Uani 1 1 d D . .
Cl4 Cl 0.3763(2) 0.72190(16) 0.37831(13) 0.0395(5) Uani 1 1 d D . .
Cl5 Cl 0.2437(2) 0.49591(16) 0.36603(11) 0.0377(5) Uani 1 1 d D . .
Cl6 Cl -0.0934(2) 0.18837(17) 0.32152(12) 0.0354(5) Uani 1 1 d D . .
Cl7 Cl -0.2776(2) -0.02953(18) 0.27039(15) 0.0442(6) Uani 1 1 d D . .
Cl8 Cl -0.3089(2) -0.13024(16) 0.10762(16) 0.0446(6) Uani 1 1 d D . .
Cl9 Cl -0.1729(2) -0.00984(17) -0.00555(13) 0.0427(5) Uani 1 1 d D . .
Cl10 Cl 0.0036(2) 0.21043(16) 0.04362(12) 0.0344(5) Uani 1 1 d D . .
Cl11 Cl 0.3578(2) 0.24212(17) 0.12212(12) 0.0378(5) Uani 1 1 d D . .
Cl12 Cl 0.2987(3) 0.3693(3) 0.01033(15) 0.0603(8) Uani 1 1 d D . .
Cl13 Cl 0.3993(3) 0.5982(3) 0.0533(2) 0.0763(12) Uani 1 1 d D . .
Cl14 Cl 0.5581(3) 0.6985(2) 0.2099(2) 0.0664(10) Uani 1 1 d D . .
Cl15 Cl 0.6105(3) 0.57027(18) 0.32279(16) 0.0494(6) Uani 1 1 d D . .
Cl16 Cl 0.42326(19) 0.08864(15) 0.30260(11) 0.0305(4) Uani 1 1 d D . .
Cl17 Cl 0.5436(2) -0.01604(15) 0.41065(12) 0.0321(4) Uani 1 1 d D . .
Cl18 Cl 0.7871(2) 0.10639(17) 0.52827(13) 0.0395(5) Uani 1 1 d D . .
Cl19 Cl 0.9135(2) 0.33362(17) 0.53306(12) 0.0371(5) Uani 1 1 d D . .
Cl20 Cl 0.7917(2) 0.43874(15) 0.42770(12) 0.0365(5) Uani 1 1 d D . .
O1 O 0.2608(8) 0.2381(7) 0.4358(4) 0.058(2) Uani 1 1 d U . .
N1 N -0.3344(7) 0.2254(6) 0.1234(4) 0.0334(16) Uani 1 1 d DU . .
N2 N -0.1475(7) 0.5515(5) 0.2176(4) 0.0276(14) Uani 1 1 d DU . .
N3 N 0.1285(7) 0.0720(5) 0.2603(4) 0.0307(15) Uani 1 1 d U . .
C1 C 0.1465(7) 0.4912(6) 0.2238(4) 0.0225(15) Uani 1 1 d DU . .
C2 C 0.1307(7) 0.5426(6) 0.1656(4) 0.0245(16) Uani 1 1 d DU . .
C3 C 0.1860(8) 0.6444(6) 0.1716(5) 0.0278(16) Uani 1 1 d DU . .
C4 C 0.2630(8) 0.7004(6) 0.2371(5) 0.0262(16) Uani 1 1 d DU . .
C5 C 0.2816(8) 0.6530(6) 0.2959(4) 0.0270(16) Uani 1 1 d DU . .
C6 C 0.2215(8) 0.5503(6) 0.2890(4) 0.0259(16) Uani 1 1 d DU . .
C7 C -0.0489(7) 0.1923(6) 0.1816(5) 0.0233(15) Uani 1 1 d DU . .
C8 C -0.1130(6) 0.1350(6) 0.2297(4) 0.0242(15) Uani 1 1 d DU . .
C9 C -0.1941(7) 0.0355(6) 0.2080(5) 0.0257(16) Uani 1 1 d DU . .
C10 C -0.2106(8) -0.0092(6) 0.1350(5) 0.0286(17) Uani 1 1 d DU . .
C11 C -0.1487(8) 0.0457(6) 0.0854(5) 0.0267(16) Uani 1 1 d DU . .
C12 C -0.0705(7) 0.1441(6) 0.1088(4) 0.0220(15) Uani 1 1 d DU . .
C13 C 0.4885(6) 0.4110(6) 0.2185(4) 0.0217(15) Uani 1 1 d DU . .
C14 C 0.4164(7) 0.3694(7) 0.1476(4) 0.0281(17) Uani 1 1 d DU . .
C15 C 0.3876(8) 0.4256(8) 0.0971(5) 0.0342(19) Uani 1 1 d DU . .
C16 C 0.4325(9) 0.5277(8) 0.1156(6) 0.041(2) Uani 1 1 d DU . .
C17 C 0.5001(9) 0.5707(7) 0.1848(6) 0.040(2) Uani 1 1 d DU . .
C18 C 0.5268(8) 0.5131(6) 0.2347(5) 0.0289(17) Uani 1 1 d DU . .
C19 C 0.6118(7) 0.2598(6) 0.3673(4) 0.0211(14) Uani 1 1 d DU . .
C20 C 0.5609(7) 0.1589(6) 0.3672(4) 0.0245(15) Uani 1 1 d DU . .
C21 C 0.6116(7) 0.1103(6) 0.4154(4) 0.0221(15) Uani 1 1 d DU . .
C22 C 0.7201(8) 0.1643(6) 0.4671(4) 0.0250(16) Uani 1 1 d DU . .
C23 C 0.7766(8) 0.2662(6) 0.4707(4) 0.0251(16) Uani 1 1 d DU . .
C24 C 0.7209(7) 0.3110(5) 0.4215(4) 0.0209(15) Uani 1 1 d DU . .
C25 C -0.4056(9) 0.1441(7) 0.1473(5) 0.0340(19) Uani 1 1 d U . .
H25 H -0.4110 0.1480 0.1984 0.041 Uiso 1 1 calc R . .
C26 C -0.4715(8) 0.0548(7) 0.1015(5) 0.0322(18) Uani 1 1 d DU . .
H26 H -0.5199 -0.0011 0.1211 0.039 Uiso 1 1 calc R . .
C27 C -0.4660(7) 0.0478(6) 0.0258(5) 0.0271(16) Uani 1 1 d DU . .
C28 C -0.3930(9) 0.1336(7) 0.0010(5) 0.038(2) Uani 1 1 d DU . .
H28 H -0.3864 0.1328 -0.0498 0.046 Uiso 1 1 calc R . .
C29 C -0.3316(9) 0.2181(7) 0.0508(5) 0.039(2) Uani 1 1 d DU . .
H29 H -0.2836 0.2756 0.0328 0.047 Uiso 1 1 calc R . .
C30 C -0.1758(8) 0.5979(6) 0.1633(5) 0.0323(19) Uani 1 1 d DU . .
H30 H -0.2318 0.5594 0.1195 0.039 Uiso 1 1 calc R . .
C31 C -0.1271(8) 0.6990(6) 0.1684(5) 0.0294(17) Uani 1 1 d DU . .
H31 H -0.1489 0.7289 0.1284 0.035 Uiso 1 1 calc R . .
C32 C -0.0473(8) 0.7561(6) 0.2311(4) 0.0254(15) Uani 1 1 d DU . .
C33 C -0.0152(8) 0.7106(6) 0.2883(4) 0.0263(16) Uani 1 1 d DU . .
H33 H 0.0411 0.7482 0.3323 0.032 Uiso 1 1 calc R . .
C34 C -0.0681(8) 0.6080(6) 0.2790(4) 0.0274(17) Uani 1 1 d DU . .
H34 H -0.0470 0.5764 0.3181 0.033 Uiso 1 1 calc R . .
C35 C 0.0115(8) 0.8659(6) 0.2402(5) 0.0255(16) Uani 1 1 d U . .
C36 C 0.0273(8) 0.9238(6) 0.3076(5) 0.0297(17) Uani 1 1 d U . .
H36 H -0.0005 0.8940 0.3487 0.036 Uiso 1 1 calc R . .
C37 C 0.0539(8) 0.9135(6) 0.1820(5) 0.0297(17) Uani 1 1 d U . .
H37 H 0.0440 0.8771 0.1343 0.036 Uiso 1 1 calc R . .
C38 C 0.0844(8) 0.0263(6) 0.3152(5) 0.0311(18) Uani 1 1 d U . .
H38 H 0.0921 0.0650 0.3616 0.037 Uiso 1 1 calc R . .
C39 C 0.1111(8) 0.0157(6) 0.1954(5) 0.0300(17) Uani 1 1 d U . .
H39 H 0.1399 0.0476 0.1553 0.036 Uiso 1 1 calc R . .
C40 C 0.2075(9) 0.2899(7) 0.4835(5) 0.061(3) Uani 1 1 d U . .
H40A H 0.1318 0.2998 0.4565 0.073 Uiso 1 1 calc R . .
H40B H 0.2726 0.3551 0.5064 0.073 Uiso 1 1 calc R . .
C41 C 0.1676(9) 0.2267(7) 0.5406(5) 0.055(3) Uani 1 1 d RU . .
H41A H 0.0787 0.1778 0.5244 0.066 Uiso 1 1 calc R . .
H41B H 0.1706 0.2672 0.5880 0.066 Uiso 1 1 calc R . .
C42 C 0.2645(13) 0.1769(10) 0.5478(7) 0.058(3) Uani 1 1 d U . .
H42A H 0.2214 0.1054 0.5477 0.070 Uiso 1 1 calc R . .
H42B H 0.3280 0.2062 0.5939 0.070 Uiso 1 1 calc R . .
C43 C 0.3292(12) 0.1946(13) 0.4813(7) 0.073(4) Uani 1 1 d U . .
H43A H 0.4207 0.2390 0.4965 0.088 Uiso 1 1 calc R . .
H43B H 0.3274 0.1314 0.4543 0.088 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'
Au Au -2.0133 8.8022 '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'
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'
O O 0.0106 0.0060 '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
N1 Tl1 N2 114.9(2) . . ?
N1 Tl1 Au1 91.74(16) . . ?
N2 Tl1 Au1 99.31(15) . . ?
N1 Tl1 Au2 85.57(17) . 1_455 ?
N2 Tl1 Au2 96.89(15) . 1_455 ?
Au1 Tl1 Au2 163.163(14) . 1_455 ?
N3 Tl2 O1 82.8(3) . . ?
N3 Tl2 Au2 112.54(15) . . ?
O1 Tl2 Au2 95.70(17) . . ?
N3 Tl2 Au1 101.01(15) . . ?
O1 Tl2 Au1 125.31(17) . . ?
Au2 Tl2 Au1 129.973(13) . . ?
C1 Au1 C7 173.9(3) . . ?
C1 Au1 Tl1 91.2(2) . . ?
C7 Au1 Tl1 86.4(2) . . ?
C1 Au1 Tl2 103.0(2) . . ?
C7 Au1 Tl2 82.57(18) . . ?
Tl1 Au1 Tl2 133.773(13) . . ?
C13 Au2 C19 176.1(3) . . ?
C13 Au2 Tl2 76.69(18) . . ?
C19 Au2 Tl2 106.7(2) . . ?
C13 Au2 Tl1 93.41(19) . 1_655 ?
C19 Au2 Tl1 83.81(19) . 1_655 ?
Tl2 Au2 Tl1 160.993(13) . 1_655 ?
C40 O1 C43 105.8(8) . . ?
C40 O1 Tl2 117.8(6) . . ?
C43 O1 Tl2 135.1(7) . . ?
C25 N1 C29 116.8(8) . . ?
C25 N1 Tl1 109.4(6) . . ?
C29 N1 Tl1 133.0(6) . . ?
C30 N2 C34 117.2(7) . . ?
C30 N2 Tl1 137.4(6) . . ?
C34 N2 Tl1 105.3(5) . . ?
C38 N3 C39 116.8(7) . . ?
C38 N3 Tl2 117.8(6) . . ?
C39 N3 Tl2 125.4(6) . . ?
C6 C1 C2 115.0(7) . . ?
C6 C1 Au1 126.1(6) . . ?
C2 C1 Au1 118.9(5) . . ?
C3 C2 C1 123.4(7) . . ?
C3 C2 Cl1 118.7(6) . . ?
C1 C2 Cl1 118.0(6) . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 Cl2 120.5(7) . . ?
C4 C3 Cl2 119.6(6) . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 Cl3 120.4(6) . . ?
C3 C4 Cl3 120.7(6) . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 Cl4 119.5(6) . . ?
C6 C5 Cl4 120.4(7) . . ?
C1 C6 C5 122.8(7) . . ?
C1 C6 Cl5 119.4(6) . . ?
C5 C6 Cl5 117.8(6) . . ?
C8 C7 C12 115.0(7) . . ?
C8 C7 Au1 124.7(6) . . ?
C12 C7 Au1 120.0(6) . . ?
C7 C8 C9 123.2(8) . . ?
C7 C8 Cl6 118.6(6) . . ?
C9 C8 Cl6 118.2(6) . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 Cl7 120.2(6) . . ?
C8 C9 Cl7 120.4(7) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 Cl8 120.9(7) . . ?
C9 C10 Cl8 120.0(7) . . ?
C10 C11 C12 119.8(8) . . ?
C10 C11 Cl9 118.7(6) . . ?
C12 C11 Cl9 121.5(7) . . ?
C11 C12 C7 123.5(7) . . ?
C11 C12 Cl10 117.9(6) . . ?
C7 C12 Cl10 118.6(6) . . ?
C18 C13 C14 114.4(7) . . ?
C18 C13 Au2 121.2(6) . . ?
C14 C13 Au2 124.3(6) . . ?
C15 C14 C13 123.1(8) . . ?
C15 C14 Cl11 118.2(7) . . ?
C13 C14 Cl11 118.8(6) . . ?
C16 C15 C14 119.8(9) . . ?
C16 C15 Cl12 119.7(7) . . ?
C14 C15 Cl12 120.5(8) . . ?
C17 C16 C15 118.9(8) . . ?
C17 C16 Cl13 120.7(8) . . ?
C15 C16 Cl13 120.3(9) . . ?
C16 C17 C18 120.3(9) . . ?
C16 C17 Cl14 120.1(7) . . ?
C18 C17 Cl14 119.5(9) . . ?
C13 C18 C17 123.4(9) . . ?
C13 C18 Cl15 117.5(6) . . ?
C17 C18 Cl15 119.0(7) . . ?
C20 C19 C24 114.5(7) . . ?
C20 C19 Au2 124.6(6) . . ?
C24 C19 Au2 120.9(6) . . ?
C21 C20 C19 124.2(7) . . ?
C21 C20 Cl16 117.8(6) . . ?
C19 C20 Cl16 118.0(6) . . ?
C22 C21 C20 118.9(7) . . ?
C22 C21 Cl17 119.9(6) . . ?
C20 C21 Cl17 121.2(6) . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 Cl18 120.4(6) . . ?
C23 C22 Cl18 119.4(6) . . ?
C24 C23 C22 118.4(7) . . ?
C24 C23 Cl19 121.0(6) . . ?
C22 C23 Cl19 120.6(6) . . ?
C23 C24 C19 123.9(7) . . ?
C23 C24 Cl20 117.6(6) . . ?
C19 C24 Cl20 118.5(6) . . ?
N1 C25 C26 123.4(8) . . ?
C25 C26 C27 119.1(8) . . ?
C26 C27 C28 117.2(8) . . ?
C26 C27 C27 121.1(10) . 2_455 ?
C28 C27 C27 121.7(10) . 2_455 ?
C29 C28 C27 119.1(9) . . ?
N1 C29 C28 124.3(9) . . ?
N2 C30 C31 122.7(8) . . ?
C32 C31 C30 119.8(8) . . ?
C31 C32 C33 119.0(8) . . ?
C31 C32 C35 123.0(7) . . ?
C33 C32 C35 118.0(7) . . ?
C32 C33 C34 117.8(7) . . ?
N2 C34 C33 123.4(7) . . ?
C36 C35 C37 117.6(8) . . ?
C36 C35 C32 120.7(7) . . ?
C37 C35 C32 121.7(8) . . ?
C35 C36 C38 119.7(8) . 1_565 ?
C39 C37 C35 118.3(8) 1_565 . ?
N3 C38 C36 122.9(8) . 1_545 ?
N3 C39 C37 124.6(8) . 1_545 ?
O1 C40 C41 105.1(5) . . ?
C40 C41 C42 104.0(6) . . ?
C41 C42 C43 103.9(10) . . ?
O1 C43 C42 107.7(10) . . ?
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 N1 2.680(7) . ?
Tl1 N2 2.702(7) . ?
Tl1 Au1 3.0323(4) . ?
Tl1 Au2 3.0534(4) 1_455 ?
Tl2 N3 2.724(7) . ?
Tl2 O1 2.781(7) . ?
Tl2 Au2 3.0485(4) . ?
Tl2 Au1 3.0540(4) . ?
Au1 C1 2.050(8) . ?
Au1 C7 2.052(8) . ?
Au2 C13 2.051(7) . ?
Au2 C19 2.062(7) . ?
Au2 Tl1 3.0534(4) 1_655 ?
Cl1 C2 1.727(8) . ?
Cl2 C3 1.726(9) . ?
Cl3 C4 1.715(8) . ?
Cl4 C5 1.733(8) . ?
Cl5 C6 1.741(8) . ?
Cl6 C8 1.741(9) . ?
Cl7 C9 1.731(9) . ?
Cl8 C10 1.712(8) . ?
Cl9 C11 1.730(9) . ?
Cl10 C12 1.741(8) . ?
Cl11 C14 1.734(9) . ?
Cl12 C15 1.734(10) . ?
Cl13 C16 1.720(9) . ?
Cl14 C17 1.740(10) . ?
Cl15 C18 1.740(9) . ?
Cl16 C20 1.747(8) . ?
Cl17 C21 1.728(8) . ?
Cl18 C22 1.732(8) . ?
Cl19 C23 1.713(8) . ?
Cl20 C24 1.746(8) . ?
O1 C40 1.402(11) . ?
O1 C43 1.411(15) . ?
N1 C25 1.339(12) . ?
N1 C29 1.341(12) . ?
N2 C30 1.339(11) . ?
N2 C34 1.345(11) . ?
N3 C38 1.328(12) . ?
N3 C39 1.329(12) . ?
C1 C6 1.391(10) . ?
C1 C2 1.409(11) . ?
C2 C3 1.388(11) . ?
C3 C4 1.389(12) . ?
C4 C5 1.385(12) . ?
C5 C6 1.404(11) . ?
C7 C8 1.385(11) . ?
C7 C12 1.399(11) . ?
C8 C9 1.407(11) . ?
C9 C10 1.394(12) . ?
C10 C11 1.379(12) . ?
C11 C12 1.390(11) . ?
C13 C18 1.390(11) . ?
C13 C14 1.406(11) . ?
C14 C15 1.391(11) . ?
C15 C16 1.388(15) . ?
C16 C17 1.368(16) . ?
C17 C18 1.390(12) . ?
C19 C20 1.388(11) . ?
C19 C24 1.402(10) . ?
C20 C21 1.383(11) . ?
C21 C22 1.381(11) . ?
C22 C23 1.396(12) . ?
C23 C24 1.384(11) . ?
C25 C26 1.381(13) . ?
C26 C27 1.402(12) . ?
C27 C28 1.403(12) . ?
C27 C27 1.499(17) 2_455 ?
C28 C29 1.363(13) . ?
C30 C31 1.377(12) . ?
C31 C32 1.366(11) . ?
C32 C33 1.386(11) . ?
C32 C35 1.492(11) . ?
C33 C34 1.393(12) . ?
C35 C36 1.381(12) . ?
C35 C37 1.390(12) . ?
C36 C38 1.396(12) 1_565 ?
C37 C39 1.388(12) 1_565 ?
C38 C36 1.396(12) 1_545 ?
C39 C37 1.388(12) 1_545 ?
C40 C41 1.4896 . ?
C41 C42 1.492(14) . ?
C42 C43 1.500(17) . ?
