#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309398.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_4309398
loop_
_publ_author_name
'Eduardo J. Fernández'
'José M. López-de-Luzuriaga'
'M. Elena Olmos'
'Javier Pérez'
'Antonio Laguna'
'M. Cristina Lagunas'
_publ_section_title
;
A Family of Au-Tl Loosely Bound Butterfly Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6012
_journal_page_last               6018
_journal_paper_doi               10.1021/ic050060b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H24 Au2 Cl20 N2 O2 Tl2'
_chemical_formula_weight         2148.35
_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                97.3468(7)
_cell_angle_beta                 103.2596(6)
_cell_angle_gamma                96.4217(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4069(1)
_cell_length_b                   14.3783(2)
_cell_length_c                   17.8738(2)
_cell_measurement_reflns_used    12082
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.21
_cell_volume                     2799.51(6)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω and φ-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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40565
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    11.960
_exptl_absorpt_correction_T_max  0.1540
_exptl_absorpt_correction_T_min  0.1238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         13323
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+13.9513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                11666
_reflns_number_total             13323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050060bsi20050114_104443_3.cif
_cod_data_source_block           ele33
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_database_code               4309398
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
Au1 Au 0.723326(16) -0.006094(13) 0.789917(11) 0.01771(5) Uani 1 1 d . . .
Au2 Au 0.903315(17) 0.013047(13) 0.564555(11) 0.01879(5) Uani 1 1 d . . .
Tl1 Tl 0.986838(18) 0.039749(15) 0.752541(12) 0.02458(5) Uani 1 1 d . . .
Tl2 Tl 0.702012(18) 0.082375(15) 0.631921(12) 0.02572(5) Uani 1 1 d . . .
C1 C 0.7492(4) 0.1320(3) 0.8447(3) 0.0179(9) Uani 1 1 d DU . .
C2 C 0.8540(4) 0.1706(3) 0.9028(3) 0.0189(10) Uani 1 1 d DU . .
C3 C 0.8824(4) 0.2671(4) 0.9342(3) 0.0217(10) Uani 1 1 d DU . .
C4 C 0.8030(5) 0.3284(4) 0.9058(3) 0.0237(11) Uani 1 1 d DU . .
C5 C 0.6939(5) 0.2924(3) 0.8521(3) 0.0218(10) Uani 1 1 d DU . .
C6 C 0.6699(4) 0.1961(3) 0.8224(3) 0.0169(9) Uani 1 1 d DU . .
Cl1 Cl 0.95350(12) 0.09507(9) 0.94109(7) 0.0258(3) Uani 1 1 d D . .
Cl2 Cl 1.01301(13) 0.31006(10) 1.00545(8) 0.0338(3) Uani 1 1 d D . .
Cl3 Cl 0.84049(14) 0.44827(9) 0.93947(9) 0.0353(3) Uani 1 1 d D . .
Cl4 Cl 0.59157(13) 0.36752(10) 0.82146(9) 0.0351(3) Uani 1 1 d D . .
Cl5 Cl 0.53344(11) 0.15403(9) 0.75283(8) 0.0261(3) Uani 1 1 d D . .
C11 C 0.6917(4) -0.1476(3) 0.7441(3) 0.0197(10) Uani 1 1 d DU . .
C12 C 0.5841(4) -0.1896(3) 0.6889(3) 0.0197(10) Uani 1 1 d DU . .
C13 C 0.5490(5) -0.2867(4) 0.6679(3) 0.0250(11) Uani 1 1 d DU . .
C14 C 0.6241(5) -0.3474(4) 0.7030(3) 0.0282(12) Uani 1 1 d DU . .
C15 C 0.7342(5) -0.3093(3) 0.7569(3) 0.0223(10) Uani 1 1 d DU . .
C16 C 0.7643(4) -0.2117(3) 0.7750(3) 0.0195(10) Uani 1 1 d DU . .
Cl6 Cl 0.48710(12) -0.11557(9) 0.64446(8) 0.0278(3) Uani 1 1 d D . .
Cl7 Cl 0.41280(14) -0.33350(10) 0.60281(9) 0.0365(3) Uani 1 1 d D . .
Cl8 Cl 0.58288(16) -0.46822(9) 0.68013(9) 0.0399(4) Uani 1 1 d D . .
Cl9 Cl 0.82512(14) -0.38358(10) 0.80173(9) 0.0359(3) Uani 1 1 d D . .
Cl10 Cl 0.90241(12) -0.16603(10) 0.84193(8) 0.0309(3) Uani 1 1 d D . .
C21 C 0.9906(4) 0.1492(3) 0.5769(3) 0.0180(9) Uani 1 1 d DU . .
C22 C 1.1082(4) 0.1816(4) 0.6231(3) 0.0205(10) Uani 1 1 d DU . .
C23 C 1.1614(5) 0.2758(4) 0.6375(3) 0.0250(11) Uani 1 1 d DU . .
C24 C 1.0948(5) 0.3426(4) 0.6049(3) 0.0252(11) Uani 1 1 d DU . .
C25 C 0.9783(5) 0.3131(4) 0.5560(3) 0.0245(11) Uani 1 1 d DU . .
C26 C 0.9298(4) 0.2187(4) 0.5445(3) 0.0211(10) Uani 1 1 d DU . .
Cl11 Cl 1.19349(12) 0.09973(10) 0.66483(8) 0.0296(3) Uani 1 1 d D . .
Cl12 Cl 1.30560(13) 0.31125(12) 0.69683(9) 0.0380(3) Uani 1 1 d D . .
Cl13 Cl 1.15582(16) 0.46064(11) 0.62604(11) 0.0468(4) Uani 1 1 d D . .
Cl14 Cl 0.89857(14) 0.39600(10) 0.51477(10) 0.0364(3) Uani 1 1 d D . .
Cl15 Cl 0.78187(12) 0.18640(10) 0.48673(9) 0.0305(3) Uani 1 1 d D . .
C31 C 0.8097(4) -0.1214(3) 0.5502(3) 0.0180(9) Uani 1 1 d DU . .
C32 C 0.6923(4) -0.1485(3) 0.5023(3) 0.0200(10) Uani 1 1 d DU . .
C33 C 0.6323(4) -0.2425(4) 0.4856(3) 0.0245(11) Uani 1 1 d DU . .
C34 C 0.6920(5) -0.3124(4) 0.5173(3) 0.0258(11) Uani 1 1 d DU . .
C35 C 0.8083(5) -0.2887(3) 0.5666(3) 0.0227(10) Uani 1 1 d DU . .
C36 C 0.8643(4) -0.1942(3) 0.5822(3) 0.0190(10) Uani 1 1 d DU . .
Cl16 Cl 0.61360(12) -0.06279(9) 0.46169(8) 0.0266(3) Uani 1 1 d D . .
Cl17 Cl 0.48712(13) -0.27124(11) 0.42654(9) 0.0361(3) Uani 1 1 d D . .
Cl18 Cl 0.62475(15) -0.42839(10) 0.49407(11) 0.0424(4) Uani 1 1 d D . .
Cl19 Cl 0.88228(14) -0.37483(10) 0.60673(9) 0.0353(3) Uani 1 1 d D . .
Cl20 Cl 1.00948(12) -0.16722(9) 0.64427(8) 0.0300(3) Uani 1 1 d D . .
O1 O 0.8848(3) 0.2121(3) 0.7247(2) 0.0254(8) Uani 1 1 d U . .
O2 O 1.1074(3) 0.2298(3) 0.8359(2) 0.0275(8) Uani 1 1 d U . .
H2 H 1.1676 0.2227 0.8708 0.041 Uiso 1 1 calc R . .
C41 C 0.9070(5) 0.2996(4) 0.7348(3) 0.0251(11) Uani 1 1 d U . .
C42 C 1.0184(5) 0.3536(4) 0.7847(3) 0.0291(12) Uani 1 1 d U . .
H42 H 1.0281 0.4201 0.7847 0.035 Uiso 1 1 calc R . .
C43 C 1.1091(5) 0.3209(4) 0.8309(3) 0.0267(11) Uani 1 1 d U . .
C44 C 0.8146(6) 0.3544(5) 0.6943(4) 0.0376(14) Uani 1 1 d U . .
H44A H 0.7680 0.3164 0.6448 0.056 Uiso 1 1 calc R . .
H44B H 0.8561 0.4134 0.6843 0.056 Uiso 1 1 calc R . .
H44C H 0.7593 0.3695 0.7273 0.056 Uiso 1 1 calc R . .
C45 C 1.2196(6) 0.3867(5) 0.8798(4) 0.0413(15) Uani 1 1 d U . .
H45A H 1.2261 0.3829 0.9349 0.062 Uiso 1 1 calc R . .
H45B H 1.2119 0.4518 0.8709 0.062 Uiso 1 1 calc R . .
H45C H 1.2926 0.3682 0.8655 0.062 Uiso 1 1 calc R . .
N51 N 1.1991(5) -0.0400(4) 0.8197(3) 0.0348(11) Uani 1 1 d DU . .
C52 C 1.2039(5) -0.0511(4) 0.8932(4) 0.0326(13) Uani 1 1 d DU . .
H52 H 1.1374 -0.0364 0.9140 0.039 Uiso 1 1 calc R . .
C53 C 1.2993(5) -0.0828(4) 0.9409(4) 0.0326(13) Uani 1 1 d DU . .
H53 H 1.2970 -0.0900 0.9926 0.039 Uiso 1 1 calc R . .
C54 C 1.3979(5) -0.1039(4) 0.9132(3) 0.0264(11) Uani 1 1 d DU . .
C55 C 1.3931(6) -0.0940(5) 0.8364(4) 0.0387(15) Uani 1 1 d DU . .
H55 H 1.4582 -0.1084 0.8141 0.046 Uiso 1 1 calc R . .
C56 C 1.2930(6) -0.0630(5) 0.7925(4) 0.0434(16) Uani 1 1 d DU . .
H56 H 1.2912 -0.0578 0.7398 0.052 Uiso 1 1 calc R . .
N61 N 1.7093(4) -0.1891(4) 1.0593(3) 0.0319(11) Uani 1 1 d DU . .
C62 C 1.7040(6) -0.1819(5) 0.9858(4) 0.0446(17) Uani 1 1 d DU . .
H62 H 1.7712 -0.1957 0.9656 0.053 Uiso 1 1 calc R . .
C63 C 1.6056(5) -0.1553(5) 0.9370(3) 0.0400(16) Uani 1 1 d DU . .
H63 H 1.6070 -0.1509 0.8846 0.048 Uiso 1 1 calc R . .
C64 C 1.5047(5) -0.1351(4) 0.9631(3) 0.0223(10) Uani 1 1 d DU . .
C65 C 1.5119(5) -0.1428(5) 1.0404(4) 0.0368(14) Uani 1 1 d DU . .
H65 H 1.4464 -0.1294 1.0626 0.044 Uiso 1 1 calc R . .
C66 C 1.6143(5) -0.1701(5) 1.0854(4) 0.0364(14) Uani 1 1 d DU . .
H66 H 1.6161 -0.1754 1.1381 0.044 Uiso 1 1 calc R . .
C71 C 0.2856(8) -0.3515(5) 0.8346(5) 0.0608(19) Uani 1 1 d DU . .
C72 C 0.3754(8) -0.3817(5) 0.8040(5) 0.062(2) Uani 1 1 d DU . .
H72 H 0.3709 -0.3832 0.7501 0.074 Uiso 1 1 calc R . .
C73 C 0.4788(9) -0.4118(7) 0.8543(6) 0.075(2) Uani 1 1 d DU . .
H73 H 0.5409 -0.4348 0.8329 0.090 Uiso 1 1 calc R . .
C74 C 0.4868(9) -0.4072(6) 0.9301(5) 0.068(2) Uani 1 1 d DU . .
H74 H 0.5560 -0.4249 0.9629 0.081 Uiso 1 1 calc R . .
C75 C 0.3944(9) -0.3768(6) 0.9615(5) 0.067(2) Uani 1 1 d DU . .
H75 H 0.3983 -0.3753 1.0154 0.080 Uiso 1 1 calc R . .
C76 C 0.2932(8) -0.3477(6) 0.9112(5) 0.0588(19) Uani 1 1 d DU . .
H76 H 0.2303 -0.3253 0.9321 0.071 Uiso 1 1 calc R . .
C77 C 0.1783(9) -0.3209(7) 0.7822(6) 0.081(3) Uani 1 1 d U . .
H77A H 0.1930 -0.3197 0.7304 0.122 Uiso 1 1 calc R . .
H77B H 0.1671 -0.2574 0.8040 0.122 Uiso 1 1 calc R . .
H77C H 0.1048 -0.3657 0.7780 0.122 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
C11 Au1 C1 174.54(18) . . ?
C11 Au1 Tl2 99.35(13) . . ?
C1 Au1 Tl2 85.61(12) . . ?
C11 Au1 Tl1 96.59(13) . . ?
C1 Au1 Tl1 87.34(13) . . ?
Tl2 Au1 Tl1 68.360(6) . . ?
C31 Au2 C21 177.75(18) . . ?
C31 Au2 Tl2 87.00(12) . . ?
C21 Au2 Tl2 91.54(12) . . ?
C31 Au2 Tl1 95.61(12) . . ?
C21 Au2 Tl1 85.50(13) . . ?
Tl2 Au2 Tl1 70.631(7) . . ?
N51 Tl1 Au2 117.02(10) . . ?
N51 Tl1 Au1 124.47(10) . . ?
Au2 Tl1 Au1 99.597(7) . . ?
N51 Tl1 Tl2 164.85(10) . . ?
Au2 Tl1 Tl2 52.060(5) . . ?
Au1 Tl1 Tl2 55.453(6) . . ?
O1 Tl2 Au2 83.81(8) . . ?
O1 Tl2 Au1 81.94(8) . . ?
Au2 Tl2 Au1 104.728(8) . . ?
O1 Tl2 Tl1 52.16(8) . . ?
Au2 Tl2 Tl1 57.309(6) . . ?
Au1 Tl2 Tl1 56.187(6) . . ?
C6 C1 C2 114.9(4) . . ?
C6 C1 Au1 123.0(3) . . ?
C2 C1 Au1 121.8(3) . . ?
C1 C2 C3 123.5(4) . . ?
C1 C2 Cl1 118.9(4) . . ?
C3 C2 Cl1 117.5(4) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 Cl2 120.2(4) . . ?
C2 C3 Cl2 121.2(4) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 Cl3 120.7(4) . . ?
C3 C4 Cl3 119.4(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 Cl4 119.8(4) . . ?
C6 C5 Cl4 121.0(4) . . ?
C5 C6 C1 123.6(4) . . ?
C5 C6 Cl5 117.9(4) . . ?
C1 C6 Cl5 118.5(4) . . ?
C16 C11 C12 114.4(4) . . ?
C16 C11 Au1 122.3(4) . . ?
C12 C11 Au1 122.4(3) . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 Cl6 117.7(4) . . ?
C11 C12 Cl6 118.4(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 Cl7 121.5(4) . . ?
C14 C13 Cl7 119.6(4) . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 Cl8 120.5(4) . . ?
C15 C14 Cl8 119.9(4) . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 Cl9 121.6(4) . . ?
C14 C15 Cl9 119.7(4) . . ?
C15 C16 C11 124.5(4) . . ?
C15 C16 Cl10 117.8(4) . . ?
C11 C16 Cl10 117.7(4) . . ?
C26 C21 C22 114.9(5) . . ?
C26 C21 Au2 120.7(3) . . ?
C22 C21 Au2 124.0(3) . . ?
C23 C22 C21 123.5(5) . . ?
C23 C22 Cl11 117.9(4) . . ?
C21 C22 Cl11 118.6(4) . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 Cl12 121.1(4) . . ?
C24 C23 Cl12 120.0(4) . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 Cl13 119.7(4) . . ?
C25 C24 Cl13 120.6(4) . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 Cl14 122.1(4) . . ?
C24 C25 Cl14 119.1(4) . . ?
C25 C26 C21 124.2(5) . . ?
C25 C26 Cl15 117.0(4) . . ?
C21 C26 Cl15 118.8(4) . . ?
C36 C31 C32 115.3(4) . . ?
C36 C31 Au2 121.6(3) . . ?
C32 C31 Au2 122.8(3) . . ?
C31 C32 C33 123.2(4) . . ?
C31 C32 Cl16 119.3(4) . . ?
C33 C32 Cl16 117.5(4) . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 Cl17 120.0(4) . . ?
C32 C33 Cl17 121.0(4) . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 Cl18 120.2(4) . . ?
C35 C34 Cl18 119.9(4) . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 Cl19 120.1(4) . . ?
C36 C35 Cl19 120.6(4) . . ?
C31 C36 C35 123.2(4) . . ?
C31 C36 Cl20 118.9(4) . . ?
C35 C36 Cl20 117.9(4) . . ?
C41 O1 Tl2 134.2(3) . . ?
O1 C41 C42 123.7(5) . . ?
O1 C41 C44 119.2(5) . . ?
C42 C41 C44 117.0(5) . . ?
C43 C42 C41 127.6(5) . . ?
O2 C43 C42 122.4(5) . . ?
O2 C43 C45 116.4(5) . . ?
C42 C43 C45 121.3(5) . . ?
C56 N51 C52 116.0(5) . . ?
C56 N51 Tl1 132.2(4) . . ?
C52 N51 Tl1 111.7(4) . . ?
N51 C52 C53 124.0(5) . . ?
C54 C53 C52 119.8(6) . . ?
C53 C54 C55 116.6(5) . . ?
C53 C54 C64 121.8(5) . . ?
C55 C54 C64 121.6(5) . . ?
C56 C55 C54 119.7(6) . . ?
N51 C56 C55 123.8(6) . . ?
C66 N61 C62 116.8(5) . . ?
N61 C62 C63 123.3(6) . . ?
C62 C63 C64 120.9(5) . . ?
C63 C64 C65 115.1(5) . . ?
C63 C64 C54 122.8(5) . . ?
C65 C64 C54 122.0(5) . . ?
C64 C65 C66 120.2(5) . . ?
N61 C66 C65 123.7(6) . . ?
C76 C71 C72 120.2(9) . . ?
C76 C71 C77 120.5(9) . . ?
C72 C71 C77 119.3(8) . . ?
C71 C72 C73 119.5(9) . . ?
C74 C73 C72 120.3(9) . . ?
C73 C74 C75 120.3(10) . . ?
C74 C75 C76 118.6(8) . . ?
C71 C76 C75 121.1(8) . . ?
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 C11 2.052(5) . ?
Au1 C1 2.056(5) . ?
Au1 Tl2 3.2133(3) . ?
Au1 Tl1 3.2414(3) . ?
Au2 C31 2.056(5) . ?
Au2 C21 2.056(5) . ?
Au2 Tl2 3.0314(3) . ?
Au2 Tl1 3.2349(3) . ?
Tl1 N51 2.874(5) . ?
Tl1 Tl2 3.6263(3) . ?
Tl2 O1 2.707(4) . ?
C1 C6 1.393(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.400(7) . ?
C2 Cl1 1.745(5) . ?
C3 C4 1.393(7) . ?
C3 Cl2 1.716(5) . ?
C4 C5 1.385(7) . ?
C4 Cl3 1.722(5) . ?
C5 C6 1.392(7) . ?
C5 Cl4 1.722(5) . ?
C6 Cl5 1.745(5) . ?
C11 C16 1.391(6) . ?
C11 C12 1.404(6) . ?
C12 C13 1.387(7) . ?
C12 Cl6 1.750(5) . ?
C13 C14 1.397(7) . ?
C13 Cl7 1.719(5) . ?
C14 C15 1.400(7) . ?
C14 Cl8 1.719(5) . ?
C15 C16 1.384(6) . ?
C15 Cl9 1.716(5) . ?
C16 Cl10 1.745(5) . ?
C21 C26 1.391(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.387(7) . ?
C22 Cl11 1.742(5) . ?
C23 C24 1.394(7) . ?
C23 Cl12 1.722(5) . ?
C24 C25 1.398(7) . ?
C24 Cl13 1.720(5) . ?
C25 C26 1.378(7) . ?
C25 Cl14 1.718(5) . ?
C26 Cl15 1.741(5) . ?
C31 C36 1.396(6) . ?
C31 C32 1.396(6) . ?
C32 C33 1.408(7) . ?
C32 Cl16 1.741(5) . ?
C33 C34 1.384(7) . ?
C33 Cl17 1.721(5) . ?
C34 C35 1.392(7) . ?
C34 Cl18 1.712(5) . ?
C35 C36 1.400(7) . ?
C35 Cl19 1.716(5) . ?
C36 Cl20 1.739(5) . ?
O1 C41 1.238(7) . ?
O2 C43 1.324(7) . ?
C41 C42 1.447(8) . ?
C41 C44 1.496(8) . ?
C42 C43 1.338(8) . ?
C43 C45 1.505(8) . ?
N51 C56 1.331(8) . ?
N51 C52 1.332(7) . ?
C52 C53 1.380(7) . ?
C53 C54 1.376(7) . ?
C54 C55 1.388(8) . ?
C54 C64 1.485(7) . ?
C55 C56 1.382(8) . ?
N61 C66 1.316(7) . ?
N61 C62 1.318(7) . ?
C62 C63 1.379(8) . ?
C63 C64 1.384(7) . ?
C64 C65 1.384(7) . ?
C65 C66 1.385(8) . ?
C71 C76 1.345(10) . ?
C71 C72 1.353(11) . ?
C71 C77 1.506(12) . ?
C72 C73 1.454(11) . ?
C73 C74 1.329(11) . ?
C74 C75 1.389(11) . ?
C75 C76 1.430(11) . ?
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
O2 H2 N61 0.84 1.81 2.641(6) 171.6 2_857
