# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Antonio Laguna'
'Eduardo J. Fernandez'
'Jose M. Lopez-de-Luzuriaga'
'M. Elena Olmos'

_publ_contact_author_name        'Prof Antonio Laguna'
_publ_contact_author_address     
;
Quimica Inorganica
Universidad de Zaragoza
Ciudad Universitaria
Zaragoza
50009
SPAIN
;

_publ_contact_author_email       ALAGUNA@POSTA.UNIZAR.ES

_publ_section_title              
;
[{AuTl(C6Cl5)2(toluene)}2(dioxane)]: 
A Striking Structure that Leads to a Blue Luminescence.
;

data_dmsob
_database_code_CSD               204510

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Au Cl10 O Tl'
_chemical_formula_weight         1036.14

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.34820(10)
_cell_length_b                   11.12210(10)
_cell_length_c                   13.1833(2)
_cell_angle_alpha                78.0088(5)
_cell_angle_beta                 89.2779(5)
_cell_angle_gamma                81.6705(8)
_cell_volume                     1326.42(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      27.91

_exptl_crystal_description       'irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    12.615
_exptl_absorpt_correction_type   multisacn
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
; 
multi-scan based on symmetry-related measurements
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w- & \f- scan'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19605
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.91
_reflns_number_total             6281
_reflns_number_gt                5796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius KappaCCD'
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+2.8647P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6281
_refine_ls_number_parameters     309
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au Au 0.350538(19) 0.393925(17) 0.024014(15) 0.02004(9) Uani 1 1 d . . .
Tl Tl 0.22525(2) 0.200579(19) 0.162457(17) 0.02801(10) Uani 1 1 d . . .
C1 C 0.2329(5) 0.3705(4) -0.0993(4) 0.0206(10) Uani 1 1 d DU . .
C2 C 0.1234(5) 0.4624(5) -0.1486(4) 0.0224(10) Uani 1 1 d DU . .
C3 C 0.0441(5) 0.4524(5) -0.2335(4) 0.0233(10) Uani 1 1 d DU . .
C4 C 0.0722(6) 0.3439(5) -0.2725(4) 0.0236(10) Uani 1 1 d DU . .
C5 C 0.1788(6) 0.2482(5) -0.2249(4) 0.0236(10) Uani 1 1 d DU . .
C6 C 0.2570(6) 0.2647(5) -0.1410(4) 0.0222(10) Uani 1 1 d DU . .
Cl1 Cl 0.08649(15) 0.59882(12) -0.10103(12) 0.0277(3) Uani 1 1 d D . .
Cl2 Cl -0.08448(16) 0.57129(13) -0.29522(12) 0.0315(3) Uani 1 1 d D . .
Cl3 Cl -0.02330(17) 0.32897(15) -0.37928(13) 0.0361(3) Uani 1 1 d D . .
Cl4 Cl 0.21097(16) 0.11338(13) -0.27202(12) 0.0331(3) Uani 1 1 d D . .
Cl5 Cl 0.39179(15) 0.14422(13) -0.08470(12) 0.0302(3) Uani 1 1 d D . .
C11 C 0.4658(5) 0.4103(4) 0.1507(4) 0.0187(9) Uani 1 1 d DU . .
C12 C 0.5737(5) 0.3152(5) 0.1999(4) 0.0235(11) Uani 1 1 d DU . .
C13 C 0.6528(5) 0.3233(5) 0.2862(4) 0.0255(11) Uani 1 1 d DU . .
C14 C 0.6253(6) 0.4286(5) 0.3275(5) 0.0268(11) Uani 1 1 d DU . .
C15 C 0.5176(6) 0.5249(5) 0.2828(4) 0.0228(10) Uani 1 1 d DU . .
C16 C 0.4404(5) 0.5137(5) 0.1960(4) 0.0214(10) Uani 1 1 d DU . .
Cl6 Cl 0.61000(15) 0.18221(13) 0.14889(12) 0.0308(3) Uani 1 1 d D . .
Cl7 Cl 0.78351(17) 0.20281(15) 0.34215(15) 0.0417(4) Uani 1 1 d D . .
Cl8 Cl 0.72128(18) 0.44168(17) 0.43428(13) 0.0403(4) Uani 1 1 d D . .
Cl9 Cl 0.48138(18) 0.65535(15) 0.33446(13) 0.0372(3) Uani 1 1 d D . .
Cl10 Cl 0.30985(16) 0.63580(12) 0.14023(12) 0.0319(3) Uani 1 1 d D . .
O O 0.0891(5) 0.0771(4) 0.0323(4) 0.0370(10) Uani 1 1 d U . .
C21 C -0.0615(8) 0.1151(7) 0.0132(8) 0.053(2) Uani 1 1 d U . .
H21A H -0.0789 0.2042 -0.0131 0.064 Uiso 1 1 calc R . .
H21B H -0.1119 0.0975 0.0782 0.064 Uiso 1 1 calc R . .
C22 C 0.1207(8) -0.0535(6) 0.0608(7) 0.051(2) Uani 1 1 d U . .
H22A H 0.0813 -0.0812 0.1287 0.061 Uiso 1 1 calc R . .
H22B H 0.2247 -0.0775 0.0658 0.061 Uiso 1 1 calc R . .
C31 C 0.3123(6) 0.1345(5) 0.4205(4) 0.0269(11) Uani 1 1 d DU . .
C32 C 0.1714(6) 0.1055(5) 0.4255(4) 0.0291(12) Uani 1 1 d DU . .
H32 H 0.0993 0.1538 0.4547 0.035 Uiso 1 1 calc R . .
C33 C 0.1381(6) 0.0062(6) 0.3877(5) 0.0324(12) Uani 1 1 d DU . .
H33 H 0.0442 -0.0126 0.3924 0.039 Uiso 1 1 calc R . .
C34 C 0.2442(6) -0.0665(5) 0.3424(5) 0.0319(12) Uani 1 1 d DU . .
H34 H 0.2214 -0.1338 0.3174 0.038 Uiso 1 1 calc R . .
C35 C 0.3844(7) -0.0374(6) 0.3349(5) 0.0357(13) Uani 1 1 d DU . .
H35 H 0.4553 -0.0838 0.3032 0.043 Uiso 1 1 calc R . .
C36 C 0.4180(6) 0.0614(5) 0.3751(5) 0.0295(12) Uani 1 1 d DU . .
H36 H 0.5124 0.0790 0.3716 0.035 Uiso 1 1 calc R . .
C37 C 0.3504(8) 0.2430(6) 0.4630(5) 0.0364(14) Uani 1 1 d DU . .
H37A H 0.3785 0.3049 0.4071 0.055 Uiso 1 1 calc R . .
H37B H 0.4291 0.2143 0.5123 0.055 Uiso 1 1 calc R . .
H37C H 0.2679 0.2784 0.4965 0.055 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02063(13) 0.01998(13) 0.01744(13) -0.00105(8) -0.00276(8) -0.00002(8)
Tl 0.03414(15) 0.02441(14) 0.02437(15) 0.00029(9) -0.00539(9) -0.00795(9)
C1 0.023(2) 0.023(2) 0.014(2) -0.0004(19) -0.0013(18) -0.0037(19)
C2 0.022(2) 0.021(2) 0.022(3) -0.001(2) -0.002(2) -0.0014(19)
C3 0.021(2) 0.024(2) 0.023(3) 0.000(2) -0.0026(19) -0.0019(19)
C4 0.025(2) 0.024(3) 0.020(3) -0.003(2) -0.002(2) -0.004(2)
C5 0.026(2) 0.022(2) 0.022(3) -0.005(2) -0.001(2) -0.0032(19)
C6 0.023(2) 0.023(2) 0.019(3) -0.001(2) -0.0019(19) -0.0010(19)
Cl1 0.0304(6) 0.0220(6) 0.0294(7) -0.0067(5) -0.0046(5) 0.0024(5)
Cl2 0.0321(7) 0.0275(7) 0.0301(8) -0.0018(6) -0.0114(6) 0.0063(5)
Cl3 0.0376(7) 0.0381(8) 0.0331(8) -0.0123(6) -0.0155(6) 0.0013(6)
Cl4 0.0386(7) 0.0259(7) 0.0359(8) -0.0128(6) -0.0053(6) 0.0016(5)
Cl5 0.0300(7) 0.0264(6) 0.0308(8) -0.0052(5) -0.0082(5) 0.0066(5)
C11 0.019(2) 0.024(2) 0.013(2) -0.0021(19) -0.0050(18) -0.0020(18)
C12 0.019(2) 0.020(2) 0.030(3) -0.001(2) -0.001(2) -0.0046(18)
C13 0.018(2) 0.028(3) 0.026(3) 0.004(2) -0.005(2) -0.0025(19)
C14 0.022(2) 0.034(3) 0.023(3) 0.002(2) -0.003(2) -0.010(2)
C15 0.027(2) 0.025(3) 0.018(3) -0.005(2) 0.002(2) -0.009(2)
C16 0.022(2) 0.019(2) 0.021(3) 0.0015(19) -0.0020(19) -0.0022(18)
Cl6 0.0306(7) 0.0234(6) 0.0362(8) -0.0081(6) -0.0019(6) 0.0067(5)
Cl7 0.0312(7) 0.0365(8) 0.0489(10) 0.0057(7) -0.0197(7) 0.0039(6)
Cl8 0.0413(8) 0.0547(10) 0.0261(8) -0.0050(7) -0.0107(6) -0.0152(7)
Cl9 0.0488(9) 0.0332(7) 0.0341(8) -0.0156(6) 0.0016(7) -0.0086(6)
Cl10 0.0329(7) 0.0212(6) 0.0380(8) -0.0041(6) -0.0075(6) 0.0058(5)
O 0.034(2) 0.027(2) 0.052(3) -0.012(2) -0.008(2) -0.0047(17)
C21 0.037(3) 0.031(3) 0.094(7) -0.029(4) -0.015(4) 0.009(3)
C22 0.044(4) 0.031(3) 0.078(6) -0.015(4) -0.019(4) 0.002(3)
C31 0.032(3) 0.026(3) 0.020(3) 0.001(2) -0.006(2) -0.002(2)
C32 0.030(3) 0.029(3) 0.025(3) 0.002(2) 0.001(2) -0.003(2)
C33 0.030(3) 0.035(3) 0.029(3) 0.001(2) -0.007(2) -0.004(2)
C34 0.037(3) 0.024(3) 0.032(3) 0.000(2) -0.003(2) -0.005(2)
C35 0.034(3) 0.029(3) 0.040(4) -0.003(3) 0.001(3) 0.003(2)
C36 0.025(2) 0.031(3) 0.031(3) 0.000(2) -0.003(2) -0.005(2)
C37 0.049(4) 0.034(3) 0.025(3) -0.004(2) -0.011(3) -0.005(3)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Au C11 2.052(5) . ?
Au C1 2.055(5) . ?
Au Tl 2.8935(3) . ?
Au Cl1 3.3038(13) . ?
Au Cl6 3.3126(14) . ?
Au Cl10 3.3362(14) . ?
Au Cl5 3.3535(14) . ?
Au Au 3.8758(4) 2_665 ?
Tl O 2.827(4) . ?
Tl C35 3.291(6) . ?
Tl C36 3.319(6) . ?
Tl C34 3.378(6) . ?
Tl Cl1 3.3987(13) 2_565 ?
Tl C31 3.411(5) . ?
Tl C33 3.455(6) . ?
Tl C32 3.462(6) . ?
Tl Cl2 3.4717(15) 2_565 ?
Tl Cl6 3.5771(14) . ?
Tl Cl5 3.7245(15) . ?
C1 C6 1.388(7) . ?
C1 C2 1.397(6) . ?
C2 C3 1.383(7) . ?
C2 Cl1 1.747(5) . ?
C3 C4 1.397(7) . ?
C3 Cl2 1.724(5) . ?
C4 C5 1.397(7) . ?
C4 Cl3 1.725(6) . ?
C5 C6 1.392(7) . ?
C5 Cl4 1.725(5) . ?
C6 Cl5 1.748(5) . ?
C11 C16 1.393(7) . ?
C11 C12 1.408(6) . ?
C12 C13 1.391(7) . ?
C12 Cl6 1.737(5) . ?
C13 C14 1.381(7) . ?
C13 Cl7 1.723(5) . ?
C14 C15 1.395(7) . ?
C14 Cl8 1.722(6) . ?
C15 C16 1.397(7) . ?
C15 Cl9 1.716(5) . ?
C16 Cl10 1.732(5) . ?
O C22 1.411(8) . ?
O C21 1.419(8) . ?
C21 C22 1.460(10) 2 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C21 1.460(10) 2 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C31 C36 1.398(7) . ?
C31 C32 1.398(7) . ?
C31 C37 1.519(8) . ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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 Au C1 177.56(18) . . ?
C11 Au Tl 86.61(14) . . ?
C1 Au Tl 91.01(13) . . ?
C11 Au Cl1 126.70(13) . . ?
C1 Au Cl1 54.70(13) . . ?
Tl Au Cl1 108.72(3) . . ?
C11 Au Cl6 54.50(13) . . ?
C1 Au Cl6 124.06(13) . . ?
Tl Au Cl6 70.02(3) . . ?
Cl1 Au Cl6 178.40(3) . . ?
C11 Au Cl10 53.69(13) . . ?
C1 Au Cl10 127.69(13) . . ?
Tl Au Cl10 105.48(3) . . ?
Cl1 Au Cl10 73.01(3) . . ?
Cl6 Au Cl10 108.19(4) . . ?
C11 Au Cl5 124.90(13) . . ?
C1 Au Cl5 53.65(13) . . ?
Tl Au Cl5 72.78(3) . . ?
Cl1 Au Cl5 108.35(3) . . ?
Cl6 Au Cl5 70.42(3) . . ?
Cl10 Au Cl5 178.02(4) . . ?
C11 Au Au 62.52(14) . 2_665 ?
C1 Au Au 119.74(13) . 2_665 ?
Tl Au Au 148.112(10) . 2_665 ?
Cl1 Au Au 96.93(3) . 2_665 ?
Cl6 Au Au 84.59(3) . 2_665 ?
Cl10 Au Au 63.71(3) . 2_665 ?
Cl5 Au Au 117.25(3) . 2_665 ?
O Tl Au 105.48(11) . . ?
O Tl C35 100.80(15) . . ?
Au Tl C35 129.56(11) . . ?
O Tl C36 125.00(14) . . ?
Au Tl C36 115.92(10) . . ?
C35 Tl C36 24.26(14) . . ?
O Tl C34 86.18(15) . . ?
Au Tl C34 153.42(10) . . ?
C35 Tl C34 24.06(14) . . ?
C36 Tl C34 42.10(14) . . ?
O Tl Cl1 79.71(9) . 2_565 ?
Au Tl Cl1 83.11(3) . 2_565 ?
C35 Tl Cl1 144.30(12) . 2_565 ?
C36 Tl Cl1 137.38(11) . 2_565 ?
C34 Tl Cl1 122.93(10) . 2_565 ?
O Tl C31 133.79(14) . . ?
Au Tl C31 119.62(10) . . ?
C35 Tl C31 42.41(15) . . ?
C36 Tl C31 23.92(13) . . ?
C34 Tl C31 48.75(14) . . ?
Cl1 Tl C31 113.51(9) 2_565 . ?
O Tl C33 93.73(14) . . ?
Au Tl C33 160.69(10) . . ?
C35 Tl C33 41.73(15) . . ?
C36 Tl C33 48.19(14) . . ?
C34 Tl C33 23.53(13) . . ?
Cl1 Tl C33 102.62(10) 2_565 . ?
C31 Tl C33 41.15(13) . . ?
O Tl C32 115.54(14) . . ?
Au Tl C32 138.63(10) . . ?
C35 Tl C32 48.54(15) . . ?
C36 Tl C32 41.42(14) . . ?
C34 Tl C32 41.20(14) . . ?
Cl1 Tl C32 98.57(10) 2_565 . ?
C31 Tl C32 23.47(12) . . ?
C33 Tl C32 22.97(13) . . ?
O Tl Cl2 130.87(9) . 2_565 ?
Au Tl Cl2 86.48(3) . 2_565 ?
C35 Tl Cl2 107.37(12) . 2_565 ?
C36 Tl Cl2 87.66(10) . 2_565 ?
C34 Tl Cl2 104.07(11) . 2_565 ?
Cl1 Tl Cl2 54.12(3) 2_565 2_565 ?
C31 Tl Cl2 65.30(9) . 2_565 ?
C33 Tl Cl2 82.30(11) . 2_565 ?
C32 Tl Cl2 63.09(10) . 2_565 ?
O Tl Cl6 117.19(10) . . ?
Au Tl Cl6 60.49(2) . . ?
C35 Tl Cl6 69.29(11) . . ?
C36 Tl Cl6 62.42(10) . . ?
C34 Tl Cl6 92.93(10) . . ?
Cl1 Tl Cl6 142.32(4) 2_565 . ?
C31 Tl Cl6 80.11(9) . . ?
C33 Tl Cl6 109.04(10) . . ?
C32 Tl Cl6 102.60(10) . . ?
Cl2 Tl Cl6 110.21(3) 2_565 . ?
O Tl Cl5 58.84(10) . . ?
Au Tl Cl5 59.32(2) . . ?
C35 Tl Cl5 102.65(12) . . ?
C36 Tl Cl5 114.90(10) . . ?
C34 Tl Cl5 111.13(11) . . ?
Cl1 Tl Cl5 107.61(3) 2_565 . ?
C31 Tl Cl5 138.47(9) . . ?
C33 Tl Cl5 133.35(11) . . ?
C32 Tl Cl5 150.85(10) . . ?
Cl2 Tl Cl5 144.35(4) 2_565 . ?
Cl6 Tl Cl5 63.48(3) . . ?
C6 C1 C2 115.0(5) . . ?
C6 C1 Au 123.2(4) . . ?
C2 C1 Au 121.8(4) . . ?
C3 C2 C1 123.9(5) . . ?
C3 C2 Cl1 118.2(4) . . ?
C1 C2 Cl1 117.9(4) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 Cl2 122.1(4) . . ?
C4 C3 Cl2 118.9(4) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 Cl3 120.4(4) . . ?
C3 C4 Cl3 120.2(4) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 Cl4 121.8(4) . . ?
C4 C5 Cl4 119.3(4) . . ?
C1 C6 C5 123.7(5) . . ?
C1 C6 Cl5 118.6(4) . . ?
C5 C6 Cl5 117.7(4) . . ?
C2 Cl1 Au 65.60(17) . . ?
C6 Cl5 Au 64.60(18) . . ?
C6 Cl5 Tl 83.45(18) . . ?
Au Cl5 Tl 47.91(2) . . ?
C16 C11 C12 115.2(5) . . ?
C16 C11 Au 122.9(3) . . ?
C12 C11 Au 121.9(4) . . ?
C13 C12 C11 123.2(5) . . ?
C13 C12 Cl6 118.9(4) . . ?
C11 C12 Cl6 117.9(4) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 Cl7 120.1(4) . . ?
C12 C13 Cl7 120.5(4) . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 Cl8 120.6(4) . . ?
C15 C14 Cl8 119.6(4) . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 Cl9 120.0(4) . . ?
C16 C15 Cl9 120.7(4) . . ?
C11 C16 C15 123.1(5) . . ?
C11 C16 Cl10 118.4(4) . . ?
C15 C16 Cl10 118.5(4) . . ?
C12 Cl6 Au 65.65(18) . . ?
C12 Cl6 Tl 81.54(16) . . ?
Au Cl6 Tl 49.482(19) . . ?
C16 Cl10 Au 65.03(18) . . ?
C22 O C21 110.7(5) . . ?
C22 O Tl 113.4(4) . . ?
C21 O Tl 116.6(4) . . ?
O C21 C22 113.0(6) . 2 ?
O C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 2 . ?
O C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 2 . ?
H21A C21 H21B 107.8 . . ?
O C22 C21 112.5(7) . 2 ?
O C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 2 . ?
O C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 2 . ?
H22A C22 H22B 107.8 . . ?
C36 C31 C32 118.4(5) . . ?
C36 C31 C37 120.4(5) . . ?
C32 C31 C37 121.2(5) . . ?
C36 C31 Tl 74.4(3) . . ?
C32 C31 Tl 80.3(3) . . ?
C37 C31 Tl 115.2(4) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 Tl 78.3(3) . . ?
C31 C32 Tl 76.2(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
Tl C32 H32 116.6 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 Tl 78.8(3) . . ?
C34 C33 Tl 75.1(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
Tl C33 H33 117.1 . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 Tl 74.5(4) . . ?
C33 C34 Tl 81.3(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
Tl C34 H34 114.5 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 Tl 79.0(4) . . ?
C34 C35 Tl 81.5(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
Tl C35 H35 109.7 . . ?
C35 C36 C31 121.1(5) . . ?
C35 C36 Tl 76.7(4) . . ?
C31 C36 Tl 81.7(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
Tl C36 H36 112.3 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.910
_refine_diff_density_min         -3.859
_refine_diff_density_rms         0.266

#END