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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H19 N Pt S, 0.5(C3 H6 O)'
_chemical_formula_sum            'C22.50 H22 N O0.50 Pt S'
_chemical_formula_weight         541.56

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   42.5046(14)
_cell_length_b                   9.9891(3)
_cell_length_c                   9.0748(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.875(3)
_cell_angle_gamma                90.00
_cell_volume                     3770.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8592
_cell_measurement_theta_min      4.2038
_cell_measurement_theta_max      28.8477

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_T_max  0.2346
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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 scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23519
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         28.91
_diffrn_orient_matrix_UB_11      0.0017560000
_diffrn_orient_matrix_UB_12      -0.0514401000
_diffrn_orient_matrix_UB_13      -0.0515285000
_diffrn_orient_matrix_UB_21      0.0066847000
_diffrn_orient_matrix_UB_22      -0.0428957000
_diffrn_orient_matrix_UB_23      0.0608173000
_diffrn_orient_matrix_UB_31      -0.0155772000
_diffrn_orient_matrix_UB_32      -0.0240408000
_diffrn_orient_matrix_UB_33      0.0023383000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   25.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   13.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   52.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   45.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -85.0000  109.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   90.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   44.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   25.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.00   51.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   57.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -44.00  -11.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   57.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega  -52.00   54.00   1.0000   35.3400
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000  -30.0000 106

;
_reflns_number_total             4560
_reflns_number_gt                4463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0200P)²+12.2019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4560
_refine_ls_number_parameters     253
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_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
Pt Pt 0.143731(2) 0.317835(8) 0.379289(9) 0.00818(4) Uani 1 1 d . . .
S S 0.168624(15) 0.49711(6) 0.50005(6) 0.01179(12) Uani 1 1 d . . .
N N 0.11840(6) 0.17055(19) 0.2656(2) 0.0103(4) Uani 1 1 d . . .
C1 C 0.18051(6) 0.2130(2) 0.3139(3) 0.0111(5) Uani 1 1 d . . .
C2 C 0.21394(6) 0.2265(3) 0.3465(3) 0.0130(5) Uani 1 1 d . . .
H2 H 0.2232 0.3001 0.4064 0.016 Uiso 1 1 calc R . .
C3 C 0.23427(6) 0.1368(3) 0.2952(3) 0.0155(5) Uani 1 1 d . . .
H3 H 0.2569 0.1497 0.3209 0.019 Uiso 1 1 calc R . .
C4 C 0.22172(7) 0.0289(3) 0.2067(3) 0.0171(5) Uani 1 1 d . . .
H4 H 0.2356 -0.0314 0.1702 0.020 Uiso 1 1 calc R . .
C5 C 0.18885(7) 0.0093(3) 0.1718(3) 0.0150(5) Uani 1 1 d . . .
H5 H 0.1801 -0.0647 0.1113 0.018 Uiso 1 1 calc R . .
C6 C 0.16869(6) 0.0984(2) 0.2255(3) 0.0111(5) Uani 1 1 d . . .
C7 C 0.13375(6) 0.0775(2) 0.1978(3) 0.0117(5) Uani 1 1 d . . .
C8 C 0.11603(7) -0.0235(3) 0.1150(3) 0.0170(5) Uani 1 1 d . . .
H8 H 0.1263 -0.0900 0.0669 0.020 Uiso 1 1 calc R . .
C9 C 0.08318(7) -0.0261(3) 0.1036(3) 0.0237(6) Uani 1 1 d . . .
H9 H 0.0709 -0.0955 0.0478 0.028 Uiso 1 1 calc R . .
C10 C 0.06789(7) 0.0708(3) 0.1720(3) 0.0198(6) Uani 1 1 d . . .
H10 H 0.0452 0.0688 0.1630 0.024 Uiso 1 1 calc R . .
C11 C 0.08610(7) 0.1706(2) 0.2537(3) 0.0121(5) Uani 1 1 d . . .
C12 C 0.07517(6) 0.2786(3) 0.3402(3) 0.0125(5) Uani 1 1 d . . .
C13 C 0.09912(6) 0.3631(3) 0.4218(3) 0.0122(5) Uani 1 1 d . . .
C14 C 0.08911(7) 0.4523(3) 0.5226(3) 0.0190(5) Uani 1 1 d . . .
H14 H 0.1046 0.5074 0.5845 0.023 Uiso 1 1 calc R . .
C15 C 0.05721(8) 0.4621(3) 0.5340(4) 0.0298(7) Uani 1 1 d . . .
H15 H 0.0513 0.5233 0.6036 0.036 Uiso 1 1 calc R . .
C16 C 0.03380(8) 0.3837(3) 0.4451(4) 0.0286(7) Uani 1 1 d . . .
H16 H 0.0118 0.3944 0.4498 0.034 Uiso 1 1 calc R . .
C17 C 0.04280(7) 0.2896(3) 0.3492(3) 0.0194(5) Uani 1 1 d . . .
H17 H 0.0271 0.2332 0.2902 0.023 Uiso 1 1 calc R . .
C18 C 0.20279(6) 0.5571(3) 0.4255(3) 0.0150(5) Uani 1 1 d . . .
H18A H 0.2233 0.5310 0.4924 0.018 Uiso 1 1 calc R . .
H18B H 0.2022 0.5204 0.3237 0.018 Uiso 1 1 calc R . .
C19 C 0.19901(8) 0.7083(3) 0.4200(3) 0.0186(6) Uani 1 1 d . . .
H19A H 0.2128 0.7485 0.3562 0.022 Uiso 1 1 calc R . .
H19B H 0.2051 0.7469 0.5225 0.022 Uiso 1 1 calc R . .
C20 C 0.16371(7) 0.7348(3) 0.3534(3) 0.0190(6) Uani 1 1 d . . .
H20A H 0.1588 0.7125 0.2448 0.023 Uiso 1 1 calc R . .
H20B H 0.1586 0.8304 0.3651 0.023 Uiso 1 1 calc R . .
C21 C 0.14411(7) 0.6470(3) 0.4379(3) 0.0165(5) Uani 1 1 d . . .
H21A H 0.1235 0.6212 0.3712 0.020 Uiso 1 1 calc R . .
H21B H 0.1393 0.6956 0.5259 0.020 Uiso 1 1 calc R . .
O O -0.00821(13) -0.0476(5) 0.1418(6) 0.0434(13) Uani 0.50 1 d P . .
C22 C -0.0085(2) -0.1467(8) 0.2139(10) 0.0343(19) Uani 0.50 1 d P . .
C23 C -0.0360(3) -0.2434(9) 0.1831(9) 0.053(3) Uani 0.50 1 d P . .
H23A H -0.0538 -0.2045 0.1094 0.079 Uiso 0.50 1 calc PR . .
H23B H -0.0432 -0.2623 0.2768 0.079 Uiso 0.50 1 calc PR . .
H23C H -0.0290 -0.3269 0.1429 0.079 Uiso 0.50 1 calc PR . .
C24 C 0.0182(3) -0.1892(14) 0.3345(15) 0.068(4) Uani 0.50 1 d PU . .
H24A H 0.0360 -0.1255 0.3422 0.102 Uiso 0.50 1 calc PR . .
H24B H 0.0255 -0.2785 0.3115 0.102 Uiso 0.50 1 calc PR . .
H24C H 0.0110 -0.1920 0.4303 0.102 Uiso 0.50 1 calc PR . .


_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
Pt N 1.983(2) . ?
Pt C13 2.062(3) . ?
Pt C1 2.067(3) . ?
Pt S 2.2473(6) . ?
S C18 1.824(3) . ?
S C21 1.845(3) . ?
N C7 1.354(3) . ?
N C11 1.354(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.428(3) . ?
C2 C3 1.390(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.469(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.465(4) . ?
C12 C17 1.399(4) . ?
C12 C13 1.410(4) . ?
C13 C14 1.404(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.387(4) . ?
C18 C19 1.519(4) . ?
C19 C20 1.521(4) . ?
C20 C21 1.521(4) . ?
O C22 1.187(10) . ?
C22 C24 1.469(16) . ?
C22 C23 1.498(11) . ?

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
N Pt C13 80.69(10) . . ?
N Pt C1 80.60(10) . . ?
C13 Pt C1 160.70(10) . . ?
N Pt S 174.77(7) . . ?
C13 Pt S 95.32(7) . . ?
C1 Pt S 103.62(7) . . ?
C18 S C21 93.60(12) . . ?
C18 S Pt 114.31(9) . . ?
C21 S Pt 108.55(9) . . ?
C7 N C11 122.6(2) . . ?
C7 N Pt 119.01(18) . . ?
C11 N Pt 118.32(16) . . ?
C2 C1 C6 114.9(2) . . ?
C2 C1 Pt 133.37(19) . . ?
C6 C1 Pt 111.57(18) . . ?
C3 C2 C1 122.9(2) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C1 122.6(2) . . ?
C5 C6 C7 121.5(2) . . ?
C1 C6 C7 115.9(2) . . ?
N C7 C8 119.2(2) . . ?
N C7 C6 112.9(2) . . ?
C8 C7 C6 127.9(2) . . ?
C9 C8 C7 118.9(2) . . ?
C8 C9 C10 121.0(3) . . ?
C11 C10 C9 118.9(3) . . ?
N C11 C10 119.3(2) . . ?
N C11 C12 112.7(2) . . ?
C10 C11 C12 127.9(3) . . ?
C17 C12 C13 122.3(2) . . ?
C17 C12 C11 120.9(2) . . ?
C13 C12 C11 116.6(2) . . ?
C14 C13 C12 116.1(2) . . ?
C14 C13 Pt 132.4(2) . . ?
C12 C13 Pt 111.27(18) . . ?
C15 C14 C13 121.8(3) . . ?
C14 C15 C16 120.9(3) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C12 119.4(3) . . ?
C19 C18 S 104.60(19) . . ?
C18 C19 C20 105.9(2) . . ?
C19 C20 C21 107.3(2) . . ?
C20 C21 S 106.78(19) . . ?
O C22 C24 123.8(7) . . ?
O C22 C23 122.1(8) . . ?
C24 C22 C23 114.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 966072'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H57 F6 N3 P Pt3 S3 Tl'
_chemical_formula_weight         1886.91

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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           hexagonal
_symmetry_space_group_name_H-M   P-62c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.6681(8)
_cell_length_b                   15.6681(8)
_cell_length_c                   13.2867(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2824.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7424
_cell_measurement_theta_min      4.2587
_cell_measurement_theta_max      28.7336

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    10.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0995
_exptl_absorpt_correction_T_max  0.1719
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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 scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14729
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.26
_diffrn_reflns_theta_max         26.00
_diffrn_orient_matrix_UB_11      -0.0100490000
_diffrn_orient_matrix_UB_12      -0.0437666000
_diffrn_orient_matrix_UB_13      0.0258830000
_diffrn_orient_matrix_UB_21      0.0443965000
_diffrn_orient_matrix_UB_22      0.0040916000
_diffrn_orient_matrix_UB_23      -0.0189094000
_diffrn_orient_matrix_UB_31      0.0256915000
_diffrn_orient_matrix_UB_32      0.0282981000
_diffrn_orient_matrix_UB_33      0.0428364000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928   19.0000 -150.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9928  -57.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00  -22.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -57.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000  150.0000 106

;
_reflns_number_total             1939
_reflns_number_gt                1904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0500P)²+43.8638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         1939
_refine_ls_number_parameters     127
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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
Pt Pt 0.45186(4) 0.57123(4) 0.7500 0.01292(14) Uani 1 2 d S . .
Tl Tl 0.3333 0.6667 0.7500 0.0185(2) Uani 1 6 d S . .
S S 0.3140(3) 0.4211(3) 0.7500 0.0187(8) Uani 1 2 d S . .
N N 0.5869(9) 0.6893(9) 0.7500 0.022(3) Uani 1 2 d S . .
C1 C 0.4702(9) 0.5971(8) 0.5965(8) 0.028(2) Uani 1 1 d U . .
C2 C 0.4036(10) 0.5617(9) 0.5160(8) 0.034(3) Uani 1 1 d U . .
H2 H 0.3384 0.5098 0.5288 0.041 Uiso 1 1 calc R . .
C3 C 0.4276(13) 0.5983(12) 0.4189(10) 0.046(3) Uani 1 1 d U . .
H3 H 0.3798 0.5735 0.3667 0.056 Uiso 1 1 calc R . .
C4 C 0.5241(14) 0.6726(13) 0.4000(14) 0.061(4) Uani 1 1 d U . .
H4 H 0.5439 0.6942 0.3328 0.073 Uiso 1 1 calc R . .
C5 C 0.5931(13) 0.7163(13) 0.4794(13) 0.053(4) Uani 1 1 d U . .
H5 H 0.6571 0.7706 0.4668 0.063 Uiso 1 1 calc R . .
C6 C 0.5658(9) 0.6789(9) 0.5740(10) 0.031(3) Uani 1 1 d U . .
C7 C 0.6311(8) 0.7235(8) 0.6598(10) 0.028(3) Uani 1 1 d U . .
C8 C 0.7322(10) 0.7959(10) 0.6609(13) 0.042(3) Uani 1 1 d U . .
H8 H 0.7665 0.8175 0.5988 0.051 Uiso 1 1 calc R . .
C9 C 0.7830(16) 0.8365(17) 0.7500 0.050(5) Uani 1 2 d SU . .
H9 H 0.8492 0.8894 0.7500 0.060 Uiso 1 2 calc SR . .
C10 C 0.3225(11) 0.3459(10) 0.6482(10) 0.041(3) Uani 1 1 d U . .
H10A H 0.2690 0.3284 0.5987 0.050 Uiso 1 1 calc R . .
H10B H 0.3865 0.3833 0.6130 0.050 Uiso 1 1 calc R . .
C11 C 0.313(2) 0.255(2) 0.6936(4) 0.106(8) Uani 1 1 d DU . .
H11A H 0.3689 0.2472 0.6697 0.127 Uiso 1 1 calc R . .
H11B H 0.2516 0.1977 0.6697 0.127 Uiso 1 1 calc R . .
P P 0.0000 0.0000 0.5000 0.0311(14) Uani 1 6 d SD . .
F1 F 0.0000 0.0000 0.6176(10) 0.103(5) Uani 1 3 d SD . .
F2 F 0.062(4) -0.050(4) 0.466(2) 0.103(5) Uani 0.33 1 d PD . .
F3 F 0.1005(13) 0.1005(13) 0.5000 0.103(5) Uani 0.33 2 d SPD . .
F3' F -0.0998(13) -0.0998(13) 0.5000 0.103(5) Uani 0.33 2 d SPD . .


_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
Pt N 1.996(13) . ?
Pt C1 2.072(10) 4_556 ?
Pt C1 2.072(10) . ?
Pt S 2.262(4) . ?
Pt Tl 2.9088(5) . ?
Tl Pt 2.9088(5) 2_665 ?
Tl Pt 2.9088(5) 3_565 ?
S C10 1.842(13) . ?
S C10 1.842(13) 4_556 ?
N C7 1.353(14) 4_556 ?
N C7 1.353(14) . ?
C1 C2 1.400(16) . ?
C1 C6 1.433(16) . ?
C2 C3 1.386(18) . ?
C3 C4 1.39(2) . ?
C4 C5 1.42(3) . ?
C5 C6 1.36(2) . ?
C6 C7 1.456(19) . ?
C7 C8 1.414(17) . ?
C8 C9 1.39(2) . ?
C9 C8 1.39(2) 4_556 ?
C10 C11 1.48(3) . ?
C11 C11 1.498(10) 4_556 ?
P F1 1.562(14) 7_556 ?
P F1 1.562(14) . ?
P F3' 1.56(2) 3 ?
P F3' 1.56(2) . ?
P F3' 1.56(2) 2 ?
P F3 1.57(2) . ?
P F3 1.57(2) 2 ?
P F3 1.57(2) 3 ?
P F2 1.582(19) 8_556 ?
P F2 1.582(19) 2 ?
P F2 1.582(19) 7_556 ?
P F2 1.582(19) 3 ?
F2 F3' 0.84(6) 2 ?
F2 F3 1.00(6) 3 ?
F2 F2 1.62(10) 8_556 ?
F3 F2 1.00(6) 2 ?
F3 F2 1.00(6) 8_556 ?
F3 F3' 1.569(17) 3 ?
F3 F3' 1.569(17) 2 ?
F3' F2 0.84(6) 9_556 ?
F3' F2 0.84(6) 3 ?
F3' F3 1.569(17) 2 ?
F3' F3 1.569(17) 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
N Pt C1 80.8(3) . 4_556 ?
N Pt C1 80.8(3) . . ?
C1 Pt C1 159.9(6) 4_556 . ?
N Pt S 169.1(3) . . ?
C1 Pt S 99.8(3) 4_556 . ?
C1 Pt S 99.8(3) . . ?
N Pt Tl 100.2(3) . . ?
C1 Pt Tl 87.8(3) 4_556 . ?
C1 Pt Tl 87.8(3) . . ?
S Pt Tl 90.68(10) . . ?
Pt Tl Pt 120.0 2_665 3_565 ?
Pt Tl Pt 120.0 2_665 . ?
Pt Tl Pt 120.0 3_565 . ?
C10 S C10 94.5(9) . 4_556 ?
C10 S Pt 109.2(5) . . ?
C10 S Pt 109.2(5) 4_556 . ?
C7 N C7 124.6(14) 4_556 . ?
C7 N Pt 117.6(7) 4_556 . ?
C7 N Pt 117.6(7) . . ?
C2 C1 C6 115.8(10) . . ?
C2 C1 Pt 132.1(9) . . ?
C6 C1 Pt 111.1(8) . . ?
C3 C2 C1 123.5(13) . . ?
C2 C3 C4 118.0(15) . . ?
C3 C4 C5 121.1(16) . . ?
C6 C5 C4 118.6(16) . . ?
C5 C6 C1 122.6(14) . . ?
C5 C6 C7 121.4(13) . . ?
C1 C6 C7 115.9(11) . . ?
N C7 C8 117.1(13) . . ?
N C7 C6 113.9(10) . . ?
C8 C7 C6 129.0(12) . . ?
C9 C8 C7 122.1(15) . . ?
C8 C9 C8 117(2) . 4_556 ?
C11 C10 S 108.1(10) . . ?
C10 C11 C11 114.0(7) . 4_556 ?
F1 P F1 180.000(2) 7_556 . ?
F1 P F3' 90.000(1) 7_556 3 ?
F1 P F3' 90.000(2) . 3 ?
F1 P F3' 90.000(5) 7_556 . ?
F1 P F3' 90.000(5) . . ?
F3' P F3' 120.0 3 . ?
F1 P F3' 90.000(1) 7_556 2 ?
F1 P F3' 90.000(2) . 2 ?
F3' P F3' 120.000(5) 3 2 ?
F3' P F3' 120.000(2) . 2 ?
F1 P F3 90.000(4) 7_556 . ?
F1 P F3 90.000(5) . . ?
F3' P F3 60.000(2) 3 . ?
F3' P F3 180(2) . . ?
F3' P F3 60.000(2) 2 . ?
F1 P F3 90.000(2) 7_556 2 ?
F1 P F3 90.000(1) . 2 ?
F3' P F3 60.000(2) 3 2 ?
F3' P F3 60.000(2) . 2 ?
F3' P F3 180.000(3) 2 2 ?
F3 P F3 120.000(2) . 2 ?
F1 P F3 90.000(2) 7_556 3 ?
F1 P F3 90.000(1) . 3 ?
F3' P F3 180.000(3) 3 3 ?
F3' P F3 60.000(2) . 3 ?
F3' P F3 60.000(2) 2 3 ?
F3 P F3 120.000(2) . 3 ?
F3 P F3 120.000(6) 2 3 ?
F1 P F2 106.4(11) 7_556 8_556 ?
F1 P F2 73.6(11) . 8_556 ?
F3' P F2 93(2) 3 8_556 ?
F3' P F2 143(2) . 8_556 ?
F3' P F2 31(2) 2 8_556 ?
F3 P F2 37(2) . 8_556 ?
F3 P F2 149(2) 2 8_556 ?
F3 P F2 87(2) 3 8_556 ?
F1 P F2 73.6(11) 7_556 2 ?
F1 P F2 106.4(11) . 2 ?
F3' P F2 31(2) 3 2 ?
F3' P F2 143(2) . 2 ?
F3' P F2 93(2) 2 2 ?
F3 P F2 37(2) . 2 ?
F3 P F2 87(2) 2 2 ?
F3 P F2 149(2) 3 2 ?
F2 P F2 74(4) 8_556 2 ?
F1 P F2 106.4(11) 7_556 7_556 ?
F1 P F2 73.6(11) . 7_556 ?
F3' P F2 31(2) 3 7_556 ?
F3' P F2 93(2) . 7_556 ?
F3' P F2 143(2) 2 7_556 ?
F3 P F2 87(2) . 7_556 ?
F3 P F2 37(2) 2 7_556 ?
F3 P F2 149(2) 3 7_556 ?
F2 P F2 112.4(10) 8_556 7_556 ?
F2 P F2 62(4) 2 7_556 ?
F1 P F2 73.6(11) 7_556 3 ?
F1 P F2 106.4(11) . 3 ?
F3' P F2 93(2) 3 3 ?
F3' P F2 31(2) . 3 ?
F3' P F2 143(2) 2 3 ?
F3 P F2 149(2) . 3 ?
F3 P F2 37(2) 2 3 ?
F3 P F2 87(2) 3 3 ?
F2 P F2 173(5) 8_556 3 ?
F2 P F2 112.4(10) 2 3 ?
F2 P F2 74(4) 7_556 3 ?
F3' F2 F3 117(3) 2 3 ?
F3' F2 P 73.4(17) 2 . ?
F3 F2 P 71.1(15) 3 . ?
F3' F2 F2 14.1(18) 2 8_556 ?
F3 F2 F2 109(3) 3 8_556 ?
P F2 F2 59(2) . 8_556 ?
F2 F3 F2 144(3) 2 8_556 ?
F2 F3 F3' 28(2) 2 3 ?
F2 F3 F3' 124.6(17) 8_556 3 ?
F2 F3 F3' 124.6(17) 2 2 ?
F2 F3 F3' 28(2) 8_556 2 ?
F3' F3 F3' 119.3(13) 3 2 ?
F2 F3 P 72.0(16) 2 . ?
F2 F3 P 72.0(16) 8_556 . ?
F3' F3 P 59.7(7) 3 . ?
F3' F3 P 59.7(7) 2 . ?
F2 F3' F2 152(4) 9_556 3 ?
F2 F3' P 75.9(18) 9_556 . ?
F2 F3' P 75.9(18) 3 . ?
F2 F3' F3 126(2) 9_556 2 ?
F2 F3' F3 35(3) 3 2 ?
P F3' F3 60.3(7) . 2 ?
F2 F3' F3 35(3) 9_556 3 ?
F2 F3' F3 126(2) 3 3 ?
P F3' F3 60.3(7) . 3 ?
F3 F3' F3 120.7(13) 2 3 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.203




_database_code_depnum_ccdc_archive 'CCDC 966073'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H81 F18 N6 P3 Pt3 Tl3'
_chemical_formula_weight         2699.75

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   31.2557(7)
_cell_length_b                   22.8837(3)
_cell_length_c                   24.1734(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2750(18)
_cell_angle_gamma                90.00
_cell_volume                     16510.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40876
_cell_measurement_theta_min      4.1730
_cell_measurement_theta_max      29.6020

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10056
_exptl_absorpt_coefficient_mu    11.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_T_max  0.3763
_exptl_absorpt_process_details   
; 

CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_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 scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83127
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         25.50
_diffrn_orient_matrix_UB_11      0.0172649000
_diffrn_orient_matrix_UB_12      -0.0210716000
_diffrn_orient_matrix_UB_13      0.0095686000
_diffrn_orient_matrix_UB_21      -0.0118809000
_diffrn_orient_matrix_UB_22      -0.0192826000
_diffrn_orient_matrix_UB_23      -0.0222209000
_diffrn_orient_matrix_UB_31      0.0112052000
_diffrn_orient_matrix_UB_32      0.0120229000
_diffrn_orient_matrix_UB_33      -0.0189528000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   10.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   19.0000   90.0000 134

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   19.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   76.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116  179.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00   51.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   37.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   84.0000 -154.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   98.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   37.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   75.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116 -179.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   95.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   57.0000  -30.0000 94

;
_reflns_number_total             15322
_reflns_number_gt                13409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0279P)²+228.9390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15322
_refine_ls_number_parameters     995
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_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
Pt1 Pt 0.945125(8) 0.522041(10) 0.239493(10) 0.01682(6) Uani 1 1 d . . .
Tl1 Tl 0.849633(8) 0.486052(11) 0.224920(11) 0.02206(6) Uani 1 1 d . . .
N1 N 0.95779(17) 0.5555(2) 0.3186(2) 0.0178(11) Uani 1 1 d . . .
N2 N 0.91861(19) 0.4774(3) 0.1150(2) 0.0296(14) Uani 1 1 d . . .
C1 C 0.9404(2) 0.6093(3) 0.2186(3) 0.0185(13) Uani 1 1 d . . .
C2 C 0.9290(2) 0.6380(3) 0.1652(3) 0.0246(14) Uani 1 1 d . . .
H2 H 0.9212 0.6154 0.1306 0.029 Uiso 1 1 calc R . .
C3 C 0.9288(2) 0.6988(3) 0.1613(3) 0.0311(17) Uani 1 1 d . . .
H3 H 0.9211 0.7171 0.1243 0.037 Uiso 1 1 calc R . .
C4 C 0.9398(2) 0.7326(3) 0.2109(3) 0.0305(17) Uani 1 1 d . . .
H4 H 0.9395 0.7740 0.2080 0.037 Uiso 1 1 calc R . .
C5 C 0.9511(2) 0.7062(3) 0.2648(3) 0.0260(15) Uani 1 1 d . . .
H5 H 0.9586 0.7295 0.2988 0.031 Uiso 1 1 calc R . .
C6 C 0.9517(2) 0.6454(3) 0.2693(3) 0.0183(13) Uani 1 1 d . . .
C7 C 0.9620(2) 0.6143(3) 0.3245(3) 0.0183(13) Uani 1 1 d . . .
C8 C 0.9744(2) 0.6387(3) 0.3793(3) 0.0233(14) Uani 1 1 d . . .
H8 H 0.9789 0.6796 0.3845 0.028 Uiso 1 1 calc R . .
C9 C 0.9800(2) 0.6018(3) 0.4266(3) 0.0287(16) Uani 1 1 d . . .
H9 H 0.9886 0.6177 0.4646 0.034 Uiso 1 1 calc R . .
C10 C 0.9733(2) 0.5429(3) 0.4193(3) 0.0282(16) Uani 1 1 d . . .
H10 H 0.9761 0.5183 0.4518 0.034 Uiso 1 1 calc R . .
C11 C 0.9624(2) 0.5194(3) 0.3636(3) 0.0197(13) Uani 1 1 d . . .
C12 C 0.9561(2) 0.4576(3) 0.3466(3) 0.0252(15) Uani 1 1 d . . .
C13 C 0.9508(2) 0.4457(3) 0.2874(3) 0.0241(14) Uani 1 1 d . . .
C14 C 0.9469(2) 0.3862(3) 0.2710(4) 0.0356(18) Uani 1 1 d . . .
H14 H 0.9435 0.3762 0.2318 0.043 Uiso 1 1 calc R . .
C15 C 0.9479(3) 0.3424(3) 0.3104(4) 0.043(2) Uani 1 1 d . . .
H15 H 0.9463 0.3027 0.2983 0.051 Uiso 1 1 calc R . .
C16 C 0.9510(3) 0.3554(4) 0.3668(4) 0.044(2) Uani 1 1 d . . .
H16 H 0.9502 0.3249 0.3932 0.053 Uiso 1 1 calc R . .
C17 C 0.9553(2) 0.4124(3) 0.3854(3) 0.0355(18) Uani 1 1 d . . .
H17 H 0.9578 0.4212 0.4246 0.043 Uiso 1 1 calc R . .
C18 C 0.9308(2) 0.4930(3) 0.1619(3) 0.0257(15) Uani 1 1 d . . .
C19 C 0.8980(2) 0.4624(4) 0.0538(3) 0.0312(17) Uani 1 1 d . . .
C20 C 0.9265(3) 0.4152(4) 0.0387(3) 0.0392(19) Uani 1 1 d . . .
H20A H 0.9260 0.3803 0.0620 0.059 Uiso 1 1 calc R . .
H20B H 0.9574 0.4293 0.0469 0.059 Uiso 1 1 calc R . .
H20C H 0.9146 0.4056 -0.0025 0.059 Uiso 1 1 calc R . .
C21 C 0.8506(3) 0.4426(4) 0.0475(4) 0.044(2) Uani 1 1 d . . .
H21A H 0.8513 0.4075 0.0709 0.065 Uiso 1 1 calc R . .
H21B H 0.8353 0.4339 0.0068 0.065 Uiso 1 1 calc R . .
H21C H 0.8345 0.4738 0.0608 0.065 Uiso 1 1 calc R . .
C22 C 0.8980(3) 0.5177(4) 0.0182(4) 0.048(2) Uani 1 1 d . . .
H22A H 0.9289 0.5299 0.0231 0.072 Uiso 1 1 calc R . .
H22B H 0.8820 0.5489 0.0316 0.072 Uiso 1 1 calc R . .
H22C H 0.8830 0.5097 -0.0228 0.072 Uiso 1 1 calc R . .
Pt2 Pt 0.700634(8) 0.455770(11) 0.228326(10) 0.01876(6) Uani 1 1 d . . .
Tl2 Tl 0.715077(9) 0.587542(11) 0.228538(11) 0.02297(6) Uani 1 1 d . . .
N3 N 0.73689(19) 0.4424(2) 0.3108(2) 0.0216(12) Uani 1 1 d . . .
N4 N 0.64221(19) 0.4854(2) 0.1059(2) 0.0238(12) Uani 1 1 d . . .
C23 C 0.6579(2) 0.4938(3) 0.2691(3) 0.0242(15) Uani 1 1 d . . .
C24 C 0.6165(2) 0.5191(3) 0.2485(3) 0.0265(15) Uani 1 1 d . . .
H24 H 0.6030 0.5212 0.2078 0.032 Uiso 1 1 calc R . .
C25 C 0.5935(3) 0.5417(3) 0.2844(3) 0.0366(18) Uani 1 1 d . . .
H25 H 0.5646 0.5582 0.2682 0.044 Uiso 1 1 calc R . .
C26 C 0.6124(3) 0.5403(3) 0.3437(3) 0.0338(17) Uani 1 1 d . . .
H26 H 0.5967 0.5561 0.3683 0.041 Uiso 1 1 calc R . .
C27 C 0.6543(3) 0.5161(3) 0.3670(3) 0.0326(17) Uani 1 1 d . . .
H27 H 0.6677 0.5161 0.4078 0.039 Uiso 1 1 calc R . .
C28 C 0.6769(2) 0.4916(3) 0.3307(3) 0.0244(15) Uani 1 1 d . . .
C29 C 0.7209(2) 0.4628(3) 0.3529(3) 0.0238(15) Uani 1 1 d . . .
C30 C 0.7456(3) 0.4541(3) 0.4104(3) 0.0268(16) Uani 1 1 d . . .
H30 H 0.7346 0.4672 0.4410 0.032 Uiso 1 1 calc R . .
C31 C 0.7862(3) 0.4260(3) 0.4222(3) 0.0279(16) Uani 1 1 d . . .
H31 H 0.8036 0.4201 0.4613 0.033 Uiso 1 1 calc R . .
C32 C 0.8020(2) 0.4064(3) 0.3781(3) 0.0274(16) Uani 1 1 d . . .
H32 H 0.8303 0.3875 0.3867 0.033 Uiso 1 1 calc R . .
C33 C 0.7763(2) 0.4143(3) 0.3211(3) 0.0203(13) Uani 1 1 d . . .
C34 C 0.7864(2) 0.3960(3) 0.2682(3) 0.0215(14) Uani 1 1 d . . .
C35 C 0.7545(2) 0.4119(3) 0.2146(3) 0.0228(14) Uani 1 1 d . . .
C36 C 0.7638(2) 0.3955(3) 0.1645(3) 0.0251(15) Uani 1 1 d . . .
H36 H 0.7438 0.4068 0.1281 0.030 Uiso 1 1 calc R . .
C37 C 0.8016(2) 0.3628(3) 0.1657(3) 0.0292(16) Uani 1 1 d . . .
H37 H 0.8063 0.3503 0.1304 0.035 Uiso 1 1 calc R . .
C38 C 0.8330(2) 0.3483(3) 0.2186(3) 0.0262(15) Uani 1 1 d . . .
H38 H 0.8594 0.3274 0.2194 0.031 Uiso 1 1 calc R . .
C39 C 0.8251(2) 0.3647(3) 0.2693(3) 0.0251(15) Uani 1 1 d . . .
H39 H 0.8461 0.3547 0.3053 0.030 Uiso 1 1 calc R . .
C40 C 0.6650(2) 0.4718(3) 0.1511(3) 0.0230(14) Uani 1 1 d . . .
C41 C 0.6128(3) 0.5117(3) 0.0532(3) 0.0320(17) Uani 1 1 d . . .
C42 C 0.6335(3) 0.5004(4) 0.0050(3) 0.0382(18) Uani 1 1 d . . .
H42A H 0.6335 0.4582 -0.0024 0.057 Uiso 1 1 calc R . .
H42B H 0.6643 0.5150 0.0164 0.057 Uiso 1 1 calc R . .
H42C H 0.6160 0.5205 -0.0303 0.057 Uiso 1 1 calc R . .
C43 C 0.5671(3) 0.4831(4) 0.0411(4) 0.051(2) Uani 1 1 d . . .
H43A H 0.5695 0.4415 0.0330 0.077 Uiso 1 1 calc R . .
H43B H 0.5460 0.5019 0.0075 0.077 Uiso 1 1 calc R . .
H43C H 0.5563 0.4875 0.0750 0.077 Uiso 1 1 calc R . .
C44 C 0.6119(3) 0.5769(4) 0.0649(4) 0.050(2) Uani 1 1 d . . .
H44A H 0.6422 0.5929 0.0727 0.075 Uiso 1 1 calc R . .
H44B H 0.6011 0.5834 0.0986 0.075 Uiso 1 1 calc R . .
H44C H 0.5918 0.5964 0.0309 0.075 Uiso 1 1 calc R . .
Pt3 Pt 0.772398(8) 0.769879(10) 0.225932(10) 0.01619(6) Uani 1 1 d . . .
Tl3 Tl 0.843495(8) 0.684265(10) 0.213183(11) 0.02095(6) Uani 1 1 d . . .
N5 N 0.73307(18) 0.7634(2) 0.1443(2) 0.0197(11) Uani 1 1 d . . .
N6 N 0.83245(19) 0.7826(2) 0.3508(2) 0.0240(12) Uani 1 1 d . . .
C45 C 0.8132(2) 0.8110(3) 0.1838(3) 0.0238(14) Uani 1 1 d . . .
C46 C 0.8541(2) 0.8393(3) 0.2049(3) 0.0251(15) Uani 1 1 d . . .
H46 H 0.8676 0.8421 0.2455 0.030 Uiso 1 1 calc R . .
C47 C 0.8757(2) 0.8638(3) 0.1674(3) 0.0322(17) Uani 1 1 d . . .
H47 H 0.9034 0.8835 0.1828 0.039 Uiso 1 1 calc R . .
C48 C 0.8571(3) 0.8594(3) 0.1085(3) 0.0351(18) Uani 1 1 d . . .
H48 H 0.8726 0.8745 0.0834 0.042 Uiso 1 1 calc R . .
C49 C 0.8155(3) 0.8330(3) 0.0856(3) 0.0319(17) Uani 1 1 d . . .
H49 H 0.8020 0.8313 0.0448 0.038 Uiso 1 1 calc R . .
C50 C 0.7939(2) 0.8091(3) 0.1226(3) 0.0239(14) Uani 1 1 d . . .
C51 C 0.7484(2) 0.7843(3) 0.1014(3) 0.0231(14) Uani 1 1 d . . .
C52 C 0.7206(3) 0.7825(3) 0.0449(3) 0.0303(16) Uani 1 1 d . . .
H52 H 0.7307 0.7963 0.0139 0.036 Uiso 1 1 calc R . .
C53 C 0.6778(3) 0.7602(3) 0.0343(3) 0.0342(18) Uani 1 1 d . . .
H53 H 0.6585 0.7591 -0.0043 0.041 Uiso 1 1 calc R . .
C54 C 0.6624(2) 0.7394(3) 0.0792(3) 0.0276(15) Uani 1 1 d . . .
H54 H 0.6329 0.7245 0.0717 0.033 Uiso 1 1 calc R . .
C55 C 0.6915(2) 0.7410(3) 0.1350(3) 0.0195(13) Uani 1 1 d . . .
C56 C 0.6826(2) 0.7216(3) 0.1887(3) 0.0209(14) Uani 1 1 d . . .
C57 C 0.7179(2) 0.7289(3) 0.2404(3) 0.0194(13) Uani 1 1 d . . .
C58 C 0.7099(2) 0.7103(3) 0.2916(3) 0.0203(13) Uani 1 1 d . . .
H58 H 0.7328 0.7149 0.3273 0.024 Uiso 1 1 calc R . .
C59 C 0.6697(2) 0.6856(3) 0.2916(3) 0.0300(16) Uani 1 1 d . . .
H59 H 0.6654 0.6728 0.3270 0.036 Uiso 1 1 calc R . .
C60 C 0.6354(2) 0.6792(3) 0.2402(3) 0.0283(15) Uani 1 1 d . . .
H60 H 0.6078 0.6617 0.2403 0.034 Uiso 1 1 calc R . .
C61 C 0.6413(2) 0.6985(3) 0.1888(3) 0.0267(15) Uani 1 1 d . . .
H61 H 0.6175 0.6960 0.1537 0.032 Uiso 1 1 calc R . .
C62 C 0.8089(2) 0.7782(3) 0.3035(3) 0.0207(14) Uani 1 1 d . . .
C63 C 0.8661(2) 0.7913(3) 0.4068(3) 0.0289(16) Uani 1 1 d . . .
C64 C 0.8451(3) 0.8293(4) 0.4434(3) 0.0391(19) Uani 1 1 d . . .
H64A H 0.8370 0.8673 0.4245 0.059 Uiso 1 1 calc R . .
H64B H 0.8667 0.8350 0.4818 0.059 Uiso 1 1 calc R . .
H64C H 0.8182 0.8101 0.4475 0.059 Uiso 1 1 calc R . .
C65 C 0.9052(3) 0.8226(4) 0.3947(4) 0.045(2) Uani 1 1 d . . .
H65A H 0.8952 0.8607 0.3770 0.067 Uiso 1 1 calc R . .
H65B H 0.9165 0.7991 0.3681 0.067 Uiso 1 1 calc R . .
H65C H 0.9292 0.8283 0.4311 0.067 Uiso 1 1 calc R . .
C66 C 0.8797(3) 0.7323(3) 0.4341(4) 0.045(2) Uani 1 1 d . . .
H66A H 0.8539 0.7136 0.4419 0.067 Uiso 1 1 calc R . .
H66B H 0.9038 0.7372 0.4705 0.067 Uiso 1 1 calc R . .
H66C H 0.8904 0.7078 0.4076 0.067 Uiso 1 1 calc R . .
P1 P 0.76606(6) 0.58809(8) 0.09252(7) 0.0269(4) Uani 1 1 d D . .
F1 F 0.7901(6) 0.6293(7) 0.0588(5) 0.064(4) Uani 0.50 1 d P A 1
F2 F 0.7421(7) 0.5445(6) 0.1260(6) 0.049(3) Uani 0.50 1 d P B 1
F3 F 0.7190(7) 0.6054(13) 0.0500(12) 0.073(3) Uani 0.50 1 d P A 1
F4 F 0.8142(6) 0.5709(12) 0.1349(11) 0.049(2) Uani 0.50 1 d P A 1
F5 F 0.7622(8) 0.6395(6) 0.1346(7) 0.043(3) Uani 0.50 1 d P A 1
F6 F 0.7669(5) 0.5328(5) 0.0506(6) 0.054(3) Uani 0.50 1 d P C 1
F1' F 0.7920(11) 0.6449(10) 0.0799(10) 0.064(4) Uani 0.30 1 d PD D 2
F2' F 0.7417(12) 0.5347(10) 0.1091(11) 0.049(3) Uani 0.30 1 d PD A 2
F3' F 0.7212(10) 0.6116(19) 0.0488(18) 0.073(3) Uani 0.30 1 d PD A 2
F4' F 0.8120(10) 0.5677(19) 0.1376(17) 0.049(2) Uani 0.30 1 d PD A 2
F5' F 0.7580(14) 0.6267(10) 0.1444(12) 0.043(3) Uani 0.30 1 d PD E 2
F6' F 0.7789(9) 0.5526(9) 0.0445(10) 0.054(3) Uani 0.30 1 d PD A 2
F1" F 0.7863(8) 0.5828(11) 0.1614(6) 0.064(4) Uani 0.20 1 d PD F 3
F2" F 0.7445(8) 0.5958(9) 0.0261(6) 0.049(3) Uani 0.20 1 d PD A 3
F3" F 0.7188(6) 0.6009(11) 0.1029(10) 0.073(3) Uani 0.20 1 d PD A 3
F4" F 0.8134(5) 0.5770(9) 0.0845(9) 0.049(2) Uani 0.20 1 d PD A 3
F5" F 0.7776(7) 0.6567(6) 0.1012(10) 0.043(3) Uani 0.20 1 d PD G 3
F6" F 0.7566(8) 0.5204(6) 0.0877(10) 0.054(3) Uani 0.20 1 d PD A 3
P2 P 0.82903(6) 0.58616(7) 0.34233(7) 0.0221(4) Uani 1 1 d . . .
F7 F 0.78419(16) 0.5544(2) 0.3432(2) 0.0442(11) Uani 1 1 d . . .
F8 F 0.87240(14) 0.6182(2) 0.3369(2) 0.0465(12) Uani 1 1 d . . .
F9 F 0.80474(13) 0.64731(18) 0.33810(17) 0.0337(10) Uani 1 1 d . . .
F10 F 0.85282(17) 0.52434(19) 0.3431(2) 0.0459(12) Uani 1 1 d . . .
F11 F 0.84603(16) 0.5898(2) 0.41016(17) 0.0442(12) Uani 1 1 d . . .
F12 F 0.81134(14) 0.58326(19) 0.27103(17) 0.0348(10) Uani 1 1 d . . .
P3 P 0.96733(6) 0.77526(9) 0.01330(8) 0.0323(4) Uani 1 1 d D . .
F13 F 1.00968(16) 0.7446(3) 0.0035(2) 0.0638(15) Uani 1 1 d D . .
F14 F 0.92477(15) 0.8060(2) 0.02332(19) 0.0469(12) Uani 1 1 d D . .
F15 F 0.94447(17) 0.7133(2) 0.0140(2) 0.0526(13) Uani 1 1 d D . .
F16 F 0.98983(17) 0.8375(2) 0.0127(2) 0.0561(14) Uani 1 1 d D . .
F17 F 0.99050(16) 0.7713(2) 0.08197(19) 0.0459(12) Uani 1 1 d D . .
F18 F 0.94463(14) 0.7795(2) -0.05534(18) 0.0420(11) Uani 1 1 d D . .
C67 C 0.7640(3) 0.8798(4) 0.5502(4) 0.053(2) Uani 1 1 d . . .
H67A H 0.7509 0.9180 0.5364 0.079 Uiso 1 1 calc R . .
H67B H 0.7963 0.8807 0.5551 0.079 Uiso 1 1 calc R . .
H67C H 0.7590 0.8710 0.5875 0.079 Uiso 1 1 calc R . .
C68 C 0.7424(3) 0.8337(4) 0.5070(4) 0.045(2) Uani 1 1 d . . .
H68A H 0.7098 0.8342 0.5017 0.054 Uiso 1 1 calc R . .
H68B H 0.7469 0.8440 0.4693 0.054 Uiso 1 1 calc R . .
C69 C 0.7595(3) 0.7731(3) 0.5228(3) 0.0386(18) Uani 1 1 d . . .
H69A H 0.7527 0.7617 0.5588 0.046 Uiso 1 1 calc R . .
H69B H 0.7925 0.7734 0.5314 0.046 Uiso 1 1 calc R . .
C70 C 0.3888(5) 0.7762(9) 0.1132(9) 0.065(2) Uani 0.50 1 d PD . .
H70A H 0.3832 0.8183 0.1136 0.098 Uiso 0.50 1 calc PR . .
H70B H 0.3706 0.7556 0.1338 0.098 Uiso 0.50 1 calc PR . .
H70C H 0.3807 0.7624 0.0730 0.098 Uiso 0.50 1 calc PR . .
C71 C 0.4387(5) 0.7640(7) 0.1431(9) 0.065(2) Uani 0.50 1 d PD . .
H71A H 0.4573 0.7867 0.1242 0.078 Uiso 0.50 1 calc PR . .
H71B H 0.4467 0.7756 0.1843 0.078 Uiso 0.50 1 calc PR . .
C72 C 0.4470(5) 0.6983(7) 0.1382(10) 0.065(2) Uani 0.50 1 d PD . .
H72A H 0.4330 0.6858 0.0977 0.078 Uiso 0.50 1 calc PR . .
H72B H 0.4322 0.6767 0.1629 0.078 Uiso 0.50 1 calc PR . .
C73 C 0.4970(5) 0.6821(7) 0.1564(10) 0.065(2) Uani 0.50 1 d PD . .
H73A H 0.5118 0.7045 0.1321 0.078 Uiso 0.50 1 calc PR . .
H73B H 0.5107 0.6943 0.1971 0.078 Uiso 0.50 1 calc PR . .
C74 C 0.5063(7) 0.6168(7) 0.1510(8) 0.065(2) Uani 0.50 1 d PD . .
H74A H 0.5391 0.6109 0.1631 0.078 Uiso 0.50 1 calc PR . .
H74B H 0.4943 0.5951 0.1786 0.078 Uiso 0.50 1 calc PR . .
C75 C 0.4867(7) 0.5900(9) 0.0908(7) 0.065(2) Uani 0.50 1 d PD . .
H75A H 0.4945 0.5484 0.0922 0.098 Uiso 0.50 1 calc PR . .
H75B H 0.4990 0.6101 0.0632 0.098 Uiso 0.50 1 calc PR . .
H75C H 0.4540 0.5943 0.0786 0.098 Uiso 0.50 1 calc PR . .
C76 C 1.0310(7) 0.9472(8) 0.3754(8) 0.0567(15) Uani 0.50 1 d P . .
H76A H 1.0286 0.9711 0.4080 0.085 Uiso 0.50 1 calc PR . .
H76B H 1.0372 0.9724 0.3460 0.085 Uiso 0.50 1 calc PR . .
H76C H 1.0553 0.9188 0.3891 0.085 Uiso 0.50 1 calc PR . .
C77 C 0.9876(4) 0.9153(4) 0.3494(4) 0.0567(15) Uani 1 1 d . . .
H77A H 0.9629 0.9441 0.3377 0.068 Uiso 1 1 calc R . .
H77B H 0.9816 0.8897 0.3793 0.068 Uiso 1 1 calc R . .
C78 C 0.9873(4) 0.8779(4) 0.2966(4) 0.0567(15) Uani 1 1 d D . .
H78A H 0.9571 0.8609 0.2796 0.068 Uiso 1 1 calc R . .
H78B H 1.0089 0.8454 0.3090 0.068 Uiso 1 1 calc R . .
C79 C 1.0000 0.9149(5) 0.2500 0.0567(15) Uani 1 2 d SD . .
H79A H 0.9744 0.9404 0.2305 0.068 Uiso 0.50 1 calc PR . .
H79B H 1.0256 0.9404 0.2695 0.068 Uiso 0.50 1 calc PR . .


_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
Pt1 C18 1.913(7) . ?
Pt1 N1 1.988(5) . ?
Pt1 C1 2.055(6) . ?
Pt1 C13 2.075(7) . ?
Pt1 Tl1 3.0143(3) . ?
N1 C11 1.339(8) . ?
N1 C7 1.355(8) . ?
N2 C18 1.140(9) . ?
N2 C19 1.469(8) . ?
C1 C2 1.397(9) . ?
C1 C6 1.433(8) . ?
C2 C3 1.395(10) . ?
C3 C4 1.383(11) . ?
C4 C5 1.383(10) . ?
C5 C6 1.394(9) . ?
C6 C7 1.462(9) . ?
C7 C8 1.383(9) . ?
C8 C9 1.389(9) . ?
C9 C10 1.367(10) . ?
C10 C11 1.395(9) . ?
C11 C12 1.469(10) . ?
C12 C17 1.400(10) . ?
C12 C13 1.418(10) . ?
C13 C14 1.412(10) . ?
C14 C15 1.376(11) . ?
C15 C16 1.372(12) . ?
C16 C17 1.371(12) . ?
C19 C20 1.511(10) . ?
C19 C21 1.512(10) . ?
C19 C22 1.529(11) . ?
Pt2 C40 1.905(7) . ?
Pt2 N3 2.002(5) . ?
Pt2 C35 2.070(7) . ?
Pt2 C23 2.071(7) . ?
Pt2 Tl2 3.0488(3) . ?
N3 C29 1.344(8) . ?
N3 C33 1.345(8) . ?
N4 C40 1.156(8) . ?
N4 C41 1.460(8) . ?
C23 C24 1.370(10) . ?
C23 C28 1.431(9) . ?
C24 C25 1.381(10) . ?
C25 C26 1.378(11) . ?
C26 C27 1.377(11) . ?
C27 C28 1.398(10) . ?
C28 C29 1.474(10) . ?
C29 C30 1.390(9) . ?
C30 C31 1.376(10) . ?
C31 C32 1.375(10) . ?
C32 C33 1.385(9) . ?
C33 C34 1.467(9) . ?
C34 C39 1.401(10) . ?
C34 C35 1.428(9) . ?
C35 C36 1.379(9) . ?
C36 C37 1.392(10) . ?
C37 C38 1.400(10) . ?
C38 C39 1.370(9) . ?
C41 C42 1.514(10) . ?
C41 C43 1.519(11) . ?
C41 C44 1.519(11) . ?
Pt3 C62 1.893(7) . ?
Pt3 N5 1.997(5) . ?
Pt3 C57 2.062(7) . ?
Pt3 C45 2.078(6) . ?
Pt3 Tl3 3.0460(3) . ?
N5 C55 1.351(8) . ?
N5 C51 1.352(8) . ?
N6 C62 1.167(8) . ?
N6 C63 1.459(8) . ?
C45 C46 1.387(9) . ?
C45 C50 1.424(9) . ?
C46 C47 1.397(10) . ?
C47 C48 1.372(11) . ?
C48 C49 1.392(11) . ?
C49 C50 1.383(10) . ?
C50 C51 1.472(10) . ?
C51 C52 1.387(9) . ?
C52 C53 1.382(11) . ?
C53 C54 1.394(10) . ?
C54 C55 1.385(9) . ?
C55 C56 1.476(9) . ?
C56 C61 1.394(9) . ?
C56 C57 1.411(9) . ?
C57 C58 1.400(9) . ?
C58 C59 1.380(9) . ?
C59 C60 1.387(10) . ?
C60 C61 1.383(10) . ?
C63 C66 1.507(10) . ?
C63 C65 1.520(11) . ?
C63 C64 1.520(10) . ?
P1 F2' 1.553(15) . ?
P1 F2" 1.557(14) . ?
P1 F6' 1.563(15) . ?
P1 F4" 1.569(14) . ?
P1 F3 1.574(14) . ?
P1 F6" 1.575(14) . ?
P1 F1 1.576(12) . ?
P1 F3' 1.579(17) . ?
P1 F5 1.583(12) . ?
P1 F4' 1.594(17) . ?
P1 F3" 1.597(15) . ?
P1 F4 1.598(14) . ?
P2 F11 1.569(4) . ?
P2 F8 1.580(5) . ?
P2 F9 1.581(4) . ?
P2 F7 1.584(5) . ?
P2 F10 1.596(5) . ?
P2 F12 1.648(4) . ?
P3 F13 1.578(5) . ?
P3 F14 1.586(5) . ?
P3 F15 1.591(5) . ?
P3 F16 1.591(5) . ?
P3 F18 1.602(4) . ?
P3 F17 1.604(4) . ?
C67 C68 1.498(11) . ?
C68 C69 1.496(11) . ?
C69 C69 1.514(15) 7_666 ?
C70 C71 1.537(5) . ?
C71 C72 1.535(5) . ?
C72 C73 1.538(5) . ?
C73 C74 1.535(5) . ?
C74 C75 1.530(5) . ?
C76 C77 1.50(2) . ?
C77 C78 1.534(12) . ?
C78 C79 1.551(5) . ?
C79 C78 1.551(5) 2_755 ?

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
C18 Pt1 N1 177.1(3) . . ?
C18 Pt1 C1 96.8(3) . . ?
N1 Pt1 C1 80.9(2) . . ?
C18 Pt1 C13 102.2(3) . . ?
N1 Pt1 C13 80.1(2) . . ?
C1 Pt1 C13 160.8(3) . . ?
C18 Pt1 Tl1 81.6(2) . . ?
N1 Pt1 Tl1 97.18(15) . . ?
C1 Pt1 Tl1 103.96(17) . . ?
C13 Pt1 Tl1 75.70(18) . . ?
C11 N1 C7 123.0(5) . . ?
C11 N1 Pt1 119.1(4) . . ?
C7 N1 Pt1 118.0(4) . . ?
C18 N2 C19 172.6(7) . . ?
C2 C1 C6 116.8(6) . . ?
C2 C1 Pt1 131.6(5) . . ?
C6 C1 Pt1 111.6(4) . . ?
C3 C2 C1 121.7(6) . . ?
C4 C3 C2 120.3(6) . . ?
C5 C4 C3 120.0(6) . . ?
C4 C5 C6 120.3(6) . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 C7 123.5(6) . . ?
C1 C6 C7 115.6(6) . . ?
N1 C7 C8 119.5(6) . . ?
N1 C7 C6 113.5(5) . . ?
C8 C7 C6 126.9(6) . . ?
C7 C8 C9 118.2(6) . . ?
C10 C9 C8 121.1(6) . . ?
C9 C10 C11 119.3(6) . . ?
N1 C11 C10 118.8(6) . . ?
N1 C11 C12 113.3(6) . . ?
C10 C11 C12 127.9(6) . . ?
C17 C12 C13 120.9(7) . . ?
C17 C12 C11 123.6(7) . . ?
C13 C12 C11 115.6(6) . . ?
C14 C13 C12 116.2(6) . . ?
C14 C13 Pt1 132.0(6) . . ?
C12 C13 Pt1 111.5(5) . . ?
C15 C14 C13 121.8(8) . . ?
C16 C15 C14 120.6(8) . . ?
C17 C16 C15 120.2(7) . . ?
C16 C17 C12 120.2(8) . . ?
N2 C18 Pt1 174.2(6) . . ?
N2 C19 C20 107.2(6) . . ?
N2 C19 C21 107.1(6) . . ?
C20 C19 C21 113.1(7) . . ?
N2 C19 C22 107.4(6) . . ?
C20 C19 C22 110.9(6) . . ?
C21 C19 C22 110.8(7) . . ?
C40 Pt2 N3 177.2(3) . . ?
C40 Pt2 C35 101.7(3) . . ?
N3 Pt2 C35 80.7(2) . . ?
C40 Pt2 C23 96.5(3) . . ?
N3 Pt2 C23 81.1(2) . . ?
C35 Pt2 C23 161.8(3) . . ?
C40 Pt2 Tl2 81.65(19) . . ?
N3 Pt2 Tl2 96.28(15) . . ?
C35 Pt2 Tl2 110.68(17) . . ?
C23 Pt2 Tl2 72.53(18) . . ?
C29 N3 C33 123.4(6) . . ?
C29 N3 Pt2 118.2(5) . . ?
C33 N3 Pt2 118.4(4) . . ?
C40 N4 C41 170.7(7) . . ?
C24 C23 C28 116.5(6) . . ?
C24 C23 Pt2 132.7(5) . . ?
C28 C23 Pt2 110.7(5) . . ?
C23 C24 C25 122.9(7) . . ?
C26 C25 C24 120.1(7) . . ?
C27 C26 C25 119.8(7) . . ?
C26 C27 C28 120.0(7) . . ?
C27 C28 C23 120.6(7) . . ?
C27 C28 C29 122.8(6) . . ?
C23 C28 C29 116.6(6) . . ?
N3 C29 C30 119.1(7) . . ?
N3 C29 C28 113.3(6) . . ?
C30 C29 C28 127.5(6) . . ?
C31 C30 C29 118.6(6) . . ?
C32 C31 C30 120.9(6) . . ?
C31 C32 C33 119.5(7) . . ?
N3 C33 C32 118.5(6) . . ?
N3 C33 C34 113.3(5) . . ?
C32 C33 C34 128.2(6) . . ?
C39 C34 C35 120.9(6) . . ?
C39 C34 C33 122.6(6) . . ?
C35 C34 C33 116.5(6) . . ?
C36 C35 C34 117.1(6) . . ?
C36 C35 Pt2 131.8(5) . . ?
C34 C35 Pt2 111.1(5) . . ?
C35 C36 C37 121.8(6) . . ?
C36 C37 C38 120.4(6) . . ?
C39 C38 C37 119.3(7) . . ?
C38 C39 C34 120.4(6) . . ?
N4 C40 Pt2 174.6(6) . . ?
N4 C41 C42 107.4(6) . . ?
N4 C41 C43 107.6(6) . . ?
C42 C41 C43 111.7(7) . . ?
N4 C41 C44 106.5(6) . . ?
C42 C41 C44 110.3(7) . . ?
C43 C41 C44 113.0(7) . . ?
C62 Pt3 N5 178.3(2) . . ?
C62 Pt3 C57 99.3(3) . . ?
N5 Pt3 C57 80.6(2) . . ?
C62 Pt3 C45 99.4(3) . . ?
N5 Pt3 C45 80.6(2) . . ?
C57 Pt3 C45 161.2(3) . . ?
C62 Pt3 Tl3 85.54(19) . . ?
N5 Pt3 Tl3 96.07(15) . . ?
C57 Pt3 Tl3 112.87(16) . . ?
C45 Pt3 Tl3 70.67(18) . . ?
C55 N5 C51 123.3(5) . . ?
C55 N5 Pt3 118.1(4) . . ?
C51 N5 Pt3 118.4(4) . . ?
C62 N6 C63 172.8(7) . . ?
C46 C45 C50 117.1(6) . . ?
C46 C45 Pt3 131.6(5) . . ?
C50 C45 Pt3 111.2(5) . . ?
C45 C46 C47 121.3(7) . . ?
C48 C47 C46 120.4(7) . . ?
C47 C48 C49 120.2(7) . . ?
C50 C49 C48 119.5(7) . . ?
C49 C50 C45 121.5(7) . . ?
C49 C50 C51 122.2(6) . . ?
C45 C50 C51 116.2(6) . . ?
N5 C51 C52 118.9(6) . . ?
N5 C51 C50 113.3(6) . . ?
C52 C51 C50 127.8(6) . . ?
C53 C52 C51 118.8(7) . . ?
C52 C53 C54 121.4(6) . . ?
C55 C54 C53 118.0(7) . . ?
N5 C55 C54 119.5(6) . . ?
N5 C55 C56 113.1(5) . . ?
C54 C55 C56 127.4(6) . . ?
C61 C56 C57 121.7(6) . . ?
C61 C56 C55 122.2(6) . . ?
C57 C56 C55 116.1(6) . . ?
C58 C57 C56 116.6(6) . . ?
C58 C57 Pt3 131.4(5) . . ?
C56 C57 Pt3 111.9(5) . . ?
C59 C58 C57 121.9(6) . . ?
C58 C59 C60 120.3(6) . . ?
C61 C60 C59 119.8(6) . . ?
C60 C61 C56 119.6(6) . . ?
N6 C62 Pt3 177.9(6) . . ?
N6 C63 C66 108.5(6) . . ?
N6 C63 C65 106.5(6) . . ?
C66 C63 C65 111.6(7) . . ?
N6 C63 C64 107.5(6) . . ?
C66 C63 C64 111.9(7) . . ?
C65 C63 C64 110.6(6) . . ?
F2' P1 F2" 105.1(13) . . ?
F2' P1 F6' 92.1(11) . . ?
F2" P1 F6' 54.6(14) . . ?
F2' P1 F4" 117.2(15) . . ?
F2" P1 F4" 91.5(11) . . ?
F6' P1 F4" 50.6(13) . . ?
F2' P1 F3 86(2) . . ?
F2" P1 F3 42.5(15) . . ?
F6' P1 F3 92(2) . . ?
F4" P1 F3 133.8(15) . . ?
F2' P1 F6" 31.7(11) . . ?
F2" P1 F6" 91.2(10) . . ?
F6' P1 F6" 61.2(11) . . ?
F4" P1 F6" 89.8(11) . . ?
F3 P1 F6" 94.6(14) . . ?
F2' P1 F1 161.8(9) . . ?
F2" P1 F1 61.7(10) . . ?
F6' P1 F1 70.1(9) . . ?
F4" P1 F1 54.6(10) . . ?
F3 P1 F1 90.5(12) . . ?
F6" P1 F1 131.2(11) . . ?
F2' P1 F3' 92.0(16) . . ?
F2" P1 F3' 41(2) . . ?
F6' P1 F3' 93.1(17) . . ?
F4" P1 F3' 131(2) . . ?
F3 P1 F3' 6(3) . . ?
F6" P1 F3' 100(2) . . ?
F1 P1 F3' 85(2) . . ?
F2' P1 F5 106.4(10) . . ?
F2" P1 F5 119.1(11) . . ?
F6' P1 F5 161.5(9) . . ?
F4" P1 F5 117.0(11) . . ?
F3 P1 F5 89.9(11) . . ?
F6" P1 F5 136.9(10) . . ?
F1 P1 F5 91.5(7) . . ?
F3' P1 F5 87(2) . . ?
F2' P1 F4' 90.3(16) . . ?
F2" P1 F4' 140(2) . . ?
F6' P1 F4' 88.7(16) . . ?
F4" P1 F4' 49(2) . . ?
F3 P1 F4' 176(2) . . ?
F6" P1 F4' 82.8(19) . . ?
F1 P1 F4' 93(2) . . ?
F3' P1 F4' 177(2) . . ?
F5 P1 F4' 90(2) . . ?
F2' P1 F3" 63.7(16) . . ?
F2" P1 F3" 90.2(11) . . ?
F6' P1 F3" 131.7(14) . . ?
F4" P1 F3" 177.7(12) . . ?
F3 P1 F3" 47.8(14) . . ?
F6" P1 F3" 91.7(12) . . ?
F1 P1 F3" 125.2(12) . . ?
F3' P1 F3" 50(2) . . ?
F5 P1 F3" 60.8(12) . . ?
F4' P1 F3" 129.4(19) . . ?
F2' P1 F4 95(2) . . ?
F2" P1 F4 136.5(15) . . ?
F6' P1 F4 86.9(19) . . ?
F4" P1 F4 45.2(13) . . ?
F3 P1 F4 179.0(14) . . ?
F6" P1 F4 85.8(13) . . ?
F1 P1 F4 88.5(11) . . ?
F3' P1 F4 173(2) . . ?
F5 P1 F4 90.5(11) . . ?
F4' P1 F4 5(3) . . ?
F3" P1 F4 133.2(14) . . ?
F11 P2 F8 91.7(3) . . ?
F11 P2 F9 91.6(2) . . ?
F8 P2 F9 89.5(3) . . ?
F11 P2 F7 92.1(3) . . ?
F8 P2 F7 176.2(3) . . ?
F9 P2 F7 89.8(2) . . ?
F11 P2 F10 91.3(3) . . ?
F8 P2 F10 90.2(3) . . ?
F9 P2 F10 177.1(3) . . ?
F7 P2 F10 90.3(3) . . ?
F11 P2 F12 179.2(3) . . ?
F8 P2 F12 87.8(2) . . ?
F9 P2 F12 87.9(2) . . ?
F7 P2 F12 88.4(2) . . ?
F10 P2 F12 89.3(2) . . ?
F13 P3 F14 179.8(3) . . ?
F13 P3 F15 90.2(3) . . ?
F14 P3 F15 89.7(3) . . ?
F13 P3 F16 90.3(3) . . ?
F14 P3 F16 89.8(3) . . ?
F15 P3 F16 179.5(3) . . ?
F13 P3 F18 90.3(3) . . ?
F14 P3 F18 89.9(2) . . ?
F15 P3 F18 90.2(3) . . ?
F16 P3 F18 89.8(3) . . ?
F13 P3 F17 89.4(3) . . ?
F14 P3 F17 90.5(3) . . ?
F15 P3 F17 90.3(3) . . ?
F16 P3 F17 89.7(2) . . ?
F18 P3 F17 179.4(3) . . ?
C69 C68 C67 115.0(7) . . ?
C68 C69 C69 115.4(8) . 7_666 ?
C72 C71 C70 108.2(14) . . ?
C71 C72 C73 113.3(13) . . ?
C74 C73 C72 114.4(14) . . ?
C75 C74 C73 116.0(17) . . ?
C76 C77 C78 113.5(10) . . ?
C77 C78 C79 111.2(6) . . ?
C78 C79 C78 113.9(9) 2_755 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.166




_database_code_depnum_ccdc_archive 'CCDC 987896'
