# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_em12rd65
_database_code_depnum_ccdc_archive 'CCDC 1029410'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_date             2014-06-03T20:47:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'em12rd85 THF/Hex'
_chemical_formula_moiety         'C44 H10 Au2 Cl20 N2 Tl2'
_chemical_formula_sum            'C44 H10 Au2 Cl20 N2 Tl2'
_chemical_formula_weight         2078.21
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4453(4)
_cell_length_b                   11.1637(2)
_cell_length_c                   16.9059(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.4380(10)
_cell_angle_gamma                90
_cell_volume                     2662.31(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6414
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.59
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_special_details           
;
 'multi-scan based on symmetry-related measurements'
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_correction_T_min  0.0723
_exptl_absorpt_correction_T_max  0.1185

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.65167E-1
_diffrn_orient_matrix_ub_12      -0.350542E-1
_diffrn_orient_matrix_ub_13      0.145139E-1
_diffrn_orient_matrix_ub_21      0.117003E-1
_diffrn_orient_matrix_ub_22      0.43125E-1
_diffrn_orient_matrix_ub_23      0.530706E-1
_diffrn_orient_matrix_ub_31      -0.253346E-1
_diffrn_orient_matrix_ub_32      -0.702517E-1
_diffrn_orient_matrix_ub_33      0.25336E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_number            43287
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.2
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             6154
_reflns_number_gt                5208
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0286P)²+1.0462P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6154
_refine_ls_number_parameters     316
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.004135(10) 0.682745(12) 0.722213(9) 0.01791(5) Uani 1 1 d . . .
Tl Tl 0.045112(11) 0.924819(14) 0.797651(11) 0.02988(6) Uani 1 1 d . . .
C1 C -0.1382(3) 0.7122(3) 0.6771(2) 0.0186(8) Uani 1 1 d U . .
C2 C -0.2001(3) 0.7584(3) 0.7226(2) 0.0185(8) Uani 1 1 d U . .
C3 C -0.2958(3) 0.7772(3) 0.6915(2) 0.0205(8) Uani 1 1 d U . .
C4 C -0.3333(3) 0.7562(4) 0.6094(3) 0.0251(9) Uani 1 1 d U . .
C5 C -0.2739(3) 0.7121(3) 0.5611(2) 0.0233(9) Uani 1 1 d U . .
C6 C -0.1792(3) 0.6879(3) 0.5963(2) 0.0191(8) Uani 1 1 d U . .
Cl1 Cl -0.15670(7) 0.79124(9) 0.82464(6) 0.0272(2) Uani 1 1 d . . .
Cl2 Cl -0.37084(8) 0.82420(11) 0.75201(7) 0.0364(3) Uani 1 1 d . . .
Cl3 Cl -0.45051(7) 0.78462(12) 0.56815(7) 0.0399(3) Uani 1 1 d . . .
Cl4 Cl -0.31915(8) 0.68627(11) 0.45967(7) 0.0397(3) Uani 1 1 d . . .
Cl5 Cl -0.11121(7) 0.61828(9) 0.53599(6) 0.0273(2) Uani 1 1 d . . .
C11 C 0.1472(3) 0.6548(3) 0.7622(2) 0.0196(8) Uani 1 1 d U . .
C12 C 0.2089(3) 0.6445(4) 0.7100(3) 0.0252(9) Uani 1 1 d U . .
C13 C 0.3068(3) 0.6354(4) 0.7363(3) 0.0297(10) Uani 1 1 d U . .
C14 C 0.3453(3) 0.6250(4) 0.8194(3) 0.0296(10) Uani 1 1 d U . .
C15 C 0.2868(3) 0.6283(4) 0.8735(3) 0.0271(9) Uani 1 1 d U . .
C16 C 0.1896(3) 0.6482(3) 0.8447(3) 0.0223(9) Uani 1 1 d U . .
Cl6 Cl 0.16186(8) 0.64862(11) 0.60618(7) 0.0393(3) Uani 1 1 d . . .
Cl7 Cl 0.38068(9) 0.63963(13) 0.66877(9) 0.0513(3) Uani 1 1 d . . .
Cl8 Cl 0.46658(8) 0.61176(12) 0.85340(9) 0.0473(3) Uani 1 1 d . . .
Cl9 Cl 0.33261(8) 0.61014(12) 0.97584(7) 0.0447(3) Uani 1 1 d . . .
Cl10 Cl 0.12024(8) 0.67497(10) 0.91497(6) 0.0327(3) Uani 1 1 d . . .
N N 0.2373(2) 0.9300(3) 0.8411(2) 0.0250(8) Uani 1 1 d U . .
C21 C 0.2957(3) 0.9169(4) 0.9143(3) 0.0299(10) Uani 1 1 d U . .
C22 C 0.3930(3) 0.9212(4) 0.9233(3) 0.0379(12) Uani 1 1 d U . .
H22 H 0.4323 0.9113 0.9742 0.046 Uiso 1 1 calc R . .
C23 C 0.4314(3) 0.9401(4) 0.8568(3) 0.0426(12) Uani 1 1 d U . .
H23 H 0.4968 0.9436 0.8624 0.051 Uiso 1 1 calc R . .
C24 C 0.3718(3) 0.9539(4) 0.7812(3) 0.0381(11) Uani 1 1 d U . .
H24 H 0.396 0.9665 0.7352 0.046 Uiso 1 1 calc R . .
C25 C 0.2749(3) 0.9482(3) 0.7764(3) 0.0261(9) Uani 1 1 d U . .
C26 C 0.2072(3) 0.9615(4) 0.7009(3) 0.0271(9) Uani 1 1 d U . .
C27 C 0.1463(3) 0.9720(4) 0.6398(3) 0.0270(9) Uani 1 1 d U . .
C28 C 0.0732(3) 0.9865(4) 0.5688(2) 0.0233(9) Uani 1 1 d U . .
C29 C -0.0050(3) 0.9094(4) 0.5549(3) 0.0285(10) Uani 1 1 d U . .
H29 H -0.0084 0.8485 0.5917 0.034 Uiso 1 1 calc R . .
C30 C 0.0770(3) 1.0770(3) 0.5130(3) 0.0261(9) Uani 1 1 d U . .
H30 H 0.1286 1.1288 0.5214 0.031 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.056(4) . ?
Au C1 2.060(4) . ?
Au Tl 2.9677(2) 2_546 ?
Au Tl 2.9925(2) . ?
Tl N 2.716(3) . ?
Tl Au 2.9677(2) 2_556 ?
C1 C6 1.394(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.386(5) . ?
C2 Cl1 1.742(4) . ?
C3 C4 1.396(5) . ?
C3 Cl2 1.725(4) . ?
C4 C5 1.395(6) . ?
C4 Cl3 1.716(4) . ?
C5 C6 1.395(5) . ?
C5 Cl4 1.723(4) . ?
C6 Cl5 1.744(4) . ?
C11 C12 1.386(6) . ?
C11 C16 1.400(5) . ?
C12 C13 1.392(6) . ?
C12 Cl6 1.741(4) . ?
C13 C14 1.400(6) . ?
C13 Cl7 1.723(5) . ?
C14 C15 1.373(6) . ?
C14 Cl8 1.728(4) . ?
C15 C16 1.402(5) . ?
C15 Cl9 1.725(4) . ?
C16 Cl10 1.737(4) . ?
N C25 1.338(6) . ?
N C21 1.346(5) . ?
C21 C22 1.380(6) . ?
C22 C23 1.373(7) . ?
C22 H22 0.93 . ?
C23 C24 1.388(7) . ?
C23 H23 0.93 . ?
C24 C25 1.385(6) . ?
C24 H24 0.93 . ?
C25 C26 1.439(6) . ?
C26 C27 1.209(6) . ?
C27 C28 1.428(6) . ?
C28 C30 1.391(5) . ?
C28 C29 1.398(6) . ?
C29 C30 1.382(6) 3_576 ?
C29 H29 0.93 . ?
C30 C29 1.382(6) 3_576 ?
C30 H30 0.93 . ?

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

# END of CIF


###############################################End of data for complex 1



C11 Au C1 177.45(16) . . ?
C11 Au Tl 95.13(10) . 2_546 ?
C1 Au Tl 85.23(10) . 2_546 ?
C11 Au Tl 84.53(10) . . ?
C1 Au Tl 95.96(10) . . ?
Tl Au Tl 160.917(6) 2_546 . ?
N Tl Au 102.49(6) . 2_556 ?
N Tl Au 103.38(7) . . ?
Au Tl Au 143.844(6) 2_556 . ?
C6 C1 C2 115.1(3) . . ?
C6 C1 Au 120.8(3) . . ?
C2 C1 Au 124.1(3) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 Cl1 117.5(3) . . ?
C1 C2 Cl1 119.1(3) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 Cl2 121.6(3) . . ?
C4 C3 Cl2 118.8(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 Cl3 120.3(3) . . ?
C3 C4 Cl3 120.7(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 Cl4 119.5(3) . . ?
C6 C5 Cl4 121.2(3) . . ?
C1 C6 C5 123.4(4) . . ?
C1 C6 Cl5 119.0(3) . . ?
C5 C6 Cl5 117.5(3) . . ?
C12 C11 C16 115.3(3) . . ?
C12 C11 Au 122.8(3) . . ?
C16 C11 Au 121.9(3) . . ?
C11 C12 C13 123.4(4) . . ?
C11 C12 Cl6 118.3(3) . . ?
C13 C12 Cl6 118.2(3) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 Cl7 121.2(4) . . ?
C14 C13 Cl7 119.9(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 Cl8 120.4(3) . . ?
C13 C14 Cl8 119.7(4) . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 Cl9 120.5(3) . . ?
C16 C15 Cl9 120.4(4) . . ?
C11 C16 C15 123.0(4) . . ?
C11 C16 Cl10 118.7(3) . . ?
C15 C16 Cl10 118.2(3) . . ?
C25 N C21 118.9(4) . . ?
C25 N Tl 110.7(2) . . ?
C21 N Tl 130.4(3) . . ?
N C21 C22 121.3(4) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N C25 C24 122.8(4) . . ?
N C25 C26 115.1(4) . . ?
C24 C25 C26 122.1(4) . . ?
C27 C26 C25 176.3(5) . . ?
C26 C27 C28 178.6(5) . . ?
C30 C28 C29 118.8(4) . . ?
C30 C28 C27 121.5(4) . . ?
C29 C28 C27 119.7(4) . . ?
C30 C29 C28 120.5(4) 3_576 . ?
C30 C29 H29 119.7 3_576 . ?
C28 C29 H29 119.7 . . ?
C29 C30 C28 120.6(4) 3_576 . ?
C29 C30 H30 119.7 3_576 . ?
C28 C30 H30 119.7 . . ?
Data for complex 2 in the paper:
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c346
_database_code_depnum_ccdc_archive 'CCDC 1029411'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H24 Au2 F20 N4 Tl2'
_chemical_formula_sum            'C64 H24 Au2 F20 N4 Tl2'
_chemical_formula_weight         2031.545

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7559(3)
_cell_length_b                   20.7957(3)
_cell_length_c                   12.7198(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.883(4)
_cell_angle_gamma                90.00
_cell_volume                     2797.70(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14095
_cell_measurement_theta_min      4.2953
_cell_measurement_theta_max      28.8362

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    11.085
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.0897
_exptl_absorpt_correction_T_max  0.1473
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26586
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5180
_reflns_number_gt                4853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0428P)²+4.9240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5180
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
Au1 Au 0.287185(18) 0.193084(9) 0.305722(17) 0.01982(8) Uani 1 1 d . . .
Tl1 Tl 0.184620(18) 0.180503(10) 0.047775(17) 0.02156(8) Uani 1 1 d . . .
C1 C 0.3782(5) 0.1063(2) 0.3316(4) 0.0204(11) Uani 1 1 d . . .
C2 C 0.3120(5) 0.0491(3) 0.3057(5) 0.0255(12) Uani 1 1 d . . .
C3 C 0.3688(5) -0.0105(3) 0.3246(5) 0.0262(12) Uani 1 1 d . . .
C4 C 0.4972(5) -0.0145(3) 0.3666(5) 0.0267(12) Uani 1 1 d . . .
C5 C 0.5675(5) 0.0413(3) 0.3924(5) 0.0252(12) Uani 1 1 d . . .
C6 C 0.5070(5) 0.0994(2) 0.3746(5) 0.0234(11) Uani 1 1 d . . .
F1 F 0.1839(3) 0.04987(15) 0.2590(3) 0.0323(7) Uani 1 1 d . . .
F2 F 0.2989(3) -0.06451(15) 0.3007(3) 0.0358(8) Uani 1 1 d . . .
F3 F 0.5550(3) -0.07166(15) 0.3843(3) 0.0346(8) Uani 1 1 d . . .
F4 F 0.6946(3) 0.03751(16) 0.4356(3) 0.0363(8) Uani 1 1 d . . .
F5 F 0.5821(3) 0.15284(15) 0.4024(3) 0.0311(7) Uani 1 1 d . . .
C11 C 0.1932(5) 0.2786(2) 0.2811(4) 0.0212(11) Uani 1 1 d . . .
C12 C 0.2490(5) 0.3373(3) 0.2857(5) 0.0230(11) Uani 1 1 d . . .
C13 C 0.1854(5) 0.3952(3) 0.2636(5) 0.0261(12) Uani 1 1 d . . .
C14 C 0.0598(5) 0.3954(3) 0.2363(5) 0.0260(12) Uani 1 1 d . . .
C15 C -0.0015(5) 0.3378(3) 0.2311(5) 0.0238(11) Uani 1 1 d . . .
C16 C 0.0653(5) 0.2821(3) 0.2523(4) 0.0224(11) Uani 1 1 d . . .
F6 F 0.3745(3) 0.33943(15) 0.3091(3) 0.0315(7) Uani 1 1 d . . .
F7 F 0.2460(3) 0.45078(15) 0.2662(3) 0.0345(8) Uani 1 1 d . . .
F8 F -0.0050(3) 0.45127(15) 0.2117(3) 0.0343(8) Uani 1 1 d . . .
F9 F -0.1265(3) 0.33866(16) 0.2004(3) 0.0339(8) Uani 1 1 d . . .
F10 F -0.0012(3) 0.22702(14) 0.2428(3) 0.0243(7) Uani 1 1 d . . .
N1 N 0.0909(4) 0.3048(2) -0.0058(4) 0.0202(9) Uani 1 1 d . . .
N2 N 0.4222(4) 0.2080(2) 0.0923(4) 0.0228(9) Uani 1 1 d . . .
C17 C 0.1452(5) 0.3604(2) -0.0137(5) 0.0222(11) Uani 1 1 d . . .
H17 H 0.2334 0.3603 0.0078 0.027 Uiso 1 1 calc R . .
C18 C 0.0799(5) 0.4175(3) -0.0515(5) 0.0269(12) Uani 1 1 d . . .
H18 H 0.1225 0.4556 -0.0556 0.032 Uiso 1 1 calc R . .
C19 C -0.0467(5) 0.4183(3) -0.0827(5) 0.0290(12) Uani 1 1 d . . .
H19 H -0.0937 0.4570 -0.1088 0.035 Uiso 1 1 calc R . .
C20 C -0.1061(5) 0.3620(3) -0.0759(5) 0.0257(12) Uani 1 1 d . . .
H20 H -0.1942 0.3614 -0.0971 0.031 Uiso 1 1 calc R . .
C21 C -0.0339(5) 0.3065(2) -0.0373(4) 0.0190(11) Uani 1 1 d . . .
C22 C -0.0928(5) 0.2468(3) -0.0322(5) 0.0231(11) Uani 1 1 d . . .
C23 C -0.1427(5) 0.1964(3) -0.0302(5) 0.0241(12) Uani 1 1 d . . .
C24 C -0.2014(5) 0.1363(3) -0.0310(5) 0.0236(11) Uani 1 1 d . . .
C25 C -0.3327(5) 0.1305(3) -0.0873(5) 0.0246(11) Uani 1 1 d . . .
H25 H -0.3833 0.1672 -0.1220 0.030 Uiso 1 1 calc R . .
C26 C -0.3893(5) 0.0720(3) -0.0929(5) 0.0239(11) Uani 1 1 d . . .
H26 H -0.4788 0.0686 -0.1320 0.029 Uiso 1 1 calc R . .
C27 C -0.3174(5) 0.0177(2) -0.0421(5) 0.0229(11) Uani 1 1 d . . .
C28 C -0.1294(5) 0.0820(3) 0.0231(5) 0.0323(13) Uani 1 1 d . . .
H28 H -0.0402 0.0858 0.0648 0.039 Uiso 1 1 calc R . .
C29 C -0.1853(5) 0.0235(3) 0.0170(5) 0.0320(13) Uani 1 1 d . . .
H29 H -0.1348 -0.0131 0.0528 0.038 Uiso 1 1 calc R . .
C30 C -0.3764(5) -0.0439(3) -0.0563(5) 0.0274(12) Uani 1 1 d . . .
C31 C 0.4786(5) 0.2652(3) 0.1156(5) 0.0273(12) Uani 1 1 d . . .
H31 H 0.4283 0.3022 0.1079 0.033 Uiso 1 1 calc R . .
C32 C 0.6072(5) 0.2734(3) 0.1507(5) 0.0278(12) Uani 1 1 d . . .
H32 H 0.6437 0.3152 0.1640 0.033 Uiso 1 1 calc R . .
C33 C 0.6807(5) 0.2194(3) 0.1656(5) 0.0296(13) Uani 1 1 d . . .
H33 H 0.7694 0.2231 0.1916 0.036 Uiso 1 1 calc R . .
C34 C 0.6235(5) 0.1597(3) 0.1424(5) 0.0262(12) Uani 1 1 d . . .
H34 H 0.6723 0.1218 0.1527 0.031 Uiso 1 1 calc R . .
C35 C 0.4951(5) 0.1561(3) 0.1040(5) 0.0228(11) Uani 1 1 d . . .
C36 C 0.4299(5) 0.0947(3) 0.0769(5) 0.0233(11) Uani 1 1 d . . .


_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
Au1 C11 2.044(5) . ?
Au1 C1 2.050(5) . ?
Au1 Tl1 2.9721(3) . ?
Tl1 N2 2.658(4) . ?
Tl1 N1 2.777(4) . ?
C1 C6 1.374(7) . ?
C1 C2 1.380(7) . ?
C2 F1 1.356(6) . ?
C2 C3 1.379(8) . ?
C3 F2 1.345(6) . ?
C3 C4 1.366(8) . ?
C4 F3 1.340(6) . ?
C4 C5 1.378(8) . ?
C5 F4 1.351(6) . ?
C5 C6 1.370(7) . ?
C6 F5 1.366(6) . ?
C11 C12 1.374(7) . ?
C11 C16 1.386(7) . ?
C12 F6 1.373(6) . ?
C12 C13 1.381(7) . ?
C13 F7 1.349(6) . ?
C13 C14 1.362(8) . ?
C14 F8 1.349(6) . ?
C14 C15 1.385(8) . ?
C15 F9 1.346(6) . ?
C15 C16 1.358(7) . ?
C16 F10 1.363(6) . ?
N1 C21 1.342(7) . ?
N1 C17 1.344(6) . ?
N2 C31 1.331(7) . ?
N2 C35 1.346(7) . ?
C17 C18 1.382(7) . ?
C18 C19 1.363(8) . ?
C19 C20 1.385(7) . ?
C20 C21 1.389(7) . ?
C21 C22 1.436(7) . ?
C22 C23 1.206(8) . ?
C23 C24 1.427(7) . ?
C24 C25 1.395(7) . ?
C24 C28 1.399(8) . ?
C25 C26 1.374(7) . ?
C26 C27 1.389(7) . ?
C27 C29 1.404(8) . ?
C27 C30 1.429(7) . ?
C28 C29 1.368(8) . ?
C30 C36 1.200(8) 3 ?
C31 C32 1.388(8) . ?
C32 C33 1.379(8) . ?
C33 C34 1.380(8) . ?
C34 C35 1.370(8) . ?
C35 C36 1.450(7) . ?
C36 C30 1.200(8) 3 ?

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 178.6(2) . . ?
C11 Au1 Tl1 88.63(14) . . ?
C1 Au1 Tl1 91.80(14) . . ?
N2 Tl1 N1 96.87(13) . . ?
N2 Tl1 Au1 82.17(10) . . ?
N1 Tl1 Au1 96.62(9) . . ?
C6 C1 C2 114.5(5) . . ?
C6 C1 Au1 124.2(4) . . ?
C2 C1 Au1 121.3(4) . . ?
F1 C2 C3 116.5(5) . . ?
F1 C2 C1 119.8(5) . . ?
C3 C2 C1 123.6(5) . . ?
F2 C3 C4 120.0(5) . . ?
F2 C3 C2 120.7(5) . . ?
C4 C3 C2 119.4(5) . . ?
F3 C4 C3 120.8(5) . . ?
F3 C4 C5 120.0(5) . . ?
C3 C4 C5 119.2(5) . . ?
F4 C5 C6 121.4(5) . . ?
F4 C5 C4 119.3(5) . . ?
C6 C5 C4 119.3(5) . . ?
F5 C6 C5 116.4(5) . . ?
F5 C6 C1 119.6(4) . . ?
C5 C6 C1 124.0(5) . . ?
C12 C11 C16 114.0(5) . . ?
C12 C11 Au1 123.4(4) . . ?
C16 C11 Au1 122.6(4) . . ?
F6 C12 C11 119.1(5) . . ?
F6 C12 C13 116.7(5) . . ?
C11 C12 C13 124.1(5) . . ?
F7 C13 C14 120.4(5) . . ?
F7 C13 C12 120.6(5) . . ?
C14 C13 C12 118.9(5) . . ?
F8 C14 C13 120.1(5) . . ?
F8 C14 C15 120.3(5) . . ?
C13 C14 C15 119.6(5) . . ?
F9 C15 C16 122.2(5) . . ?
F9 C15 C14 118.8(5) . . ?
C16 C15 C14 119.0(5) . . ?
C15 C16 F10 116.1(5) . . ?
C15 C16 C11 124.4(5) . . ?
F10 C16 C11 119.6(5) . . ?
C21 N1 C17 116.7(4) . . ?
C21 N1 Tl1 111.2(3) . . ?
C17 N1 Tl1 131.9(3) . . ?
C31 N2 C35 117.4(5) . . ?
C31 N2 Tl1 127.9(4) . . ?
C35 N2 Tl1 114.2(3) . . ?
N1 C17 C18 123.7(5) . . ?
C19 C18 C17 118.8(5) . . ?
C18 C19 C20 119.2(5) . . ?
C19 C20 C21 118.5(5) . . ?
N1 C21 C20 123.1(5) . . ?
N1 C21 C22 116.7(5) . . ?
C20 C21 C22 120.1(5) . . ?
C23 C22 C21 178.7(6) . . ?
C22 C23 C24 178.3(6) . . ?
C25 C24 C28 118.6(5) . . ?
C25 C24 C23 120.2(5) . . ?
C28 C24 C23 121.2(5) . . ?
C26 C25 C24 120.3(5) . . ?
C25 C26 C27 120.9(5) . . ?
C26 C27 C29 119.0(5) . . ?
C26 C27 C30 120.4(5) . . ?
C29 C27 C30 120.5(5) . . ?
C29 C28 C24 121.2(5) . . ?
C28 C29 C27 119.9(5) . . ?
C36 C30 C27 175.1(6) 3 . ?
N2 C31 C32 123.3(5) . . ?
C33 C32 C31 118.2(5) . . ?
C32 C33 C34 119.0(5) . . ?
C35 C34 C33 119.0(5) . . ?
N2 C35 C34 123.0(5) . . ?
N2 C35 C36 115.7(5) . . ?
C34 C35 C36 121.3(5) . . ?
C30 C36 C35 179.0(6) 3 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.391
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.166

# END of CIF
