# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Juan Fornies'
_publ_contact_author_email       JUAN.FORNIES@UNIZAR.ES

_publ_section_title              
;
Extended Structures Containing Pt(II)-Tl(I) Bonds.
Effect of these interactions on the Luminescence of Cyclometalated
Pt(II) Compounds.
;
loop_
_publ_author_name
'Juan Fornies'
'Sara Fuertes'
'Antonio Martin'
'Violeta Sicilia'

# Attachment 'xray.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 708572'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Compound X'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H34 Cl2 N6 Pt2 Tl2'
_chemical_formula_weight         1648.70

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'
Cl Cl 0.1484 0.1585 '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           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   22.1030(11)
_cell_length_b                   8.6670(5)
_cell_length_c                   24.3010(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4655.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    105328
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3032
_exptl_absorpt_coefficient_mu    13.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_T_max  0.307

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0329766
_diffrn_orient_matrix_ub_12      -0.0153305
_diffrn_orient_matrix_ub_13      -0.0368865
_diffrn_orient_matrix_ub_21      -0.1013862
_diffrn_orient_matrix_ub_22      -0.0210794
_diffrn_orient_matrix_ub_23      -0.0042814
_diffrn_orient_matrix_ub_31      -0.0441201
_diffrn_orient_matrix_ub_32      0.0369812
_diffrn_orient_matrix_ub_33      -0.0177316
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16428
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.12
_diffrn_reflns_theta_max         26.25
_reflns_number_total             4231
_reflns_number_gt                2480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+85.7385P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4231
_refine_ls_number_parameters     303
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.58807(3) 0.49627(9) 0.58264(3) 0.0454(3) Uani 1 1 d . . .
Tl Tl 0.56420(3) 0.71706(9) 0.49414(3) 0.0488(3) Uani 1 1 d . . .
N1 N 0.3495(8) 0.394(2) 0.5931(8) 0.069(5) Uani 1 1 d . . .
N2 N 0.5042(7) 0.080(2) 0.4381(7) 0.053(4) Uani 1 1 d . . .
N3 N 0.6814(8) 0.508(2) 0.5687(8) 0.062(5) Uani 1 1 d . . .
C1 C 0.5017(9) 0.486(3) 0.6004(8) 0.047(5) Uani 1 1 d . . .
C2 C 0.4477(10) 0.492(3) 0.6100(9) 0.055(5) Uani 1 1 d . . .
C3 C 0.3862(9) 0.481(2) 0.6252(7) 0.043(5) Uani 1 1 d . . .
C4 C 0.3624(10) 0.574(3) 0.6689(9) 0.065(6) Uani 1 1 d . . .
H4 H 0.3877 0.6423 0.6889 0.077 Uiso 1 1 calc R . .
C5 C 0.3014(10) 0.560(3) 0.6812(9) 0.056(6) Uani 1 1 d . . .
H5 H 0.2835 0.6182 0.7101 0.067 Uiso 1 1 calc R . .
C6 C 0.2674(10) 0.459(3) 0.6494(11) 0.072(7) Uani 1 1 d . . .
H6 H 0.2262 0.4422 0.6584 0.087 Uiso 1 1 calc R . .
C7 C 0.2914(10) 0.385(3) 0.6064(10) 0.075(8) Uani 1 1 d . . .
H7 H 0.2657 0.3224 0.5844 0.090 Uiso 1 1 calc R . .
C8 C 0.5759(9) 0.341(2) 0.5272(10) 0.051(5) Uani 1 1 d . . .
C9 C 0.5717(9) 0.244(2) 0.4904(7) 0.043(5) Uani 1 1 d . . .
C10 C 0.5627(9) 0.132(2) 0.4468(7) 0.038(4) Uani 1 1 d . . .
C11 C 0.6103(10) 0.075(2) 0.4138(9) 0.053(5) Uani 1 1 d . . .
H11 H 0.6507 0.1102 0.4185 0.064 Uiso 1 1 calc R . .
C12 C 0.5957(10) -0.034(2) 0.3743(11) 0.062(7) Uani 1 1 d . . .
H12 H 0.6273 -0.0767 0.3526 0.075 Uiso 1 1 calc R . .
C13 C 0.5392(10) -0.081(2) 0.3653(9) 0.048(5) Uani 1 1 d . . .
H13 H 0.5301 -0.1530 0.3371 0.058 Uiso 1 1 calc R . .
C14 C 0.4963(11) -0.023(3) 0.3970(9) 0.056(6) Uani 1 1 d . . .
H14 H 0.4562 -0.0576 0.3903 0.067 Uiso 1 1 calc R . .
C15 C 0.6102(9) 0.657(2) 0.6391(8) 0.045(5) Uani 1 1 d . . .
C16 C 0.5729(13) 0.739(3) 0.6766(10) 0.076(9) Uani 1 1 d . . .
H16 H 0.5305 0.7219 0.6753 0.091 Uiso 1 1 calc R . .
C17 C 0.5955(16) 0.843(3) 0.7155(11) 0.085(9) Uani 1 1 d . . .
H17 H 0.5691 0.9022 0.7380 0.101 Uiso 1 1 calc R . .
C18 C 0.6582(14) 0.857(3) 0.7201(10) 0.070(7) Uani 1 1 d . . .
H18 H 0.6746 0.9199 0.7485 0.084 Uiso 1 1 calc R . .
C19 C 0.6967(12) 0.784(3) 0.6849(11) 0.072(7) Uani 1 1 d U . .
C20 C 0.7629(14) 0.791(3) 0.6848(13) 0.082(8) Uani 1 1 d U . .
H20 H 0.7819 0.8545 0.7117 0.098 Uiso 1 1 calc R . .
C21 C 0.7953(12) 0.722(3) 0.6530(10) 0.076(8) Uani 1 1 d . . .
H21 H 0.8376 0.7353 0.6573 0.091 Uiso 1 1 calc R . .
C22 C 0.7749(13) 0.615(3) 0.6073(12) 0.079(9) Uani 1 1 d . . .
C23 C 0.8062(11) 0.534(3) 0.5665(14) 0.078(8) Uani 1 1 d . . .
H23 H 0.8492 0.5369 0.5659 0.094 Uiso 1 1 calc R . .
C24 C 0.7764(10) 0.454(3) 0.5284(11) 0.072(7) Uani 1 1 d . . .
H24 H 0.7986 0.4057 0.4995 0.086 Uiso 1 1 calc R . .
C25 C 0.7156(9) 0.438(2) 0.5296(9) 0.049(5) Uani 1 1 d . . .
H25 H 0.6963 0.3761 0.5025 0.058 Uiso 1 1 calc R . .
C26 C 0.7078(9) 0.604(2) 0.6088(10) 0.051(6) Uani 1 1 d . . .
C27 C 0.6719(10) 0.678(2) 0.6472(8) 0.051(6) Uani 1 1 d . . .
Cl1 Cl -0.0643(3) 0.2073(8) 0.2365(3) 0.0776(17) Uani 1 1 d . . .
C28 C 0.0000 0.094(4) 0.2500 0.075(10) Uani 1 2 d S . .
H28A H -0.0082 0.0265 0.2821 0.090 Uiso 0.50 1 calc PR . .
H28B H 0.0082 0.0265 0.2179 0.090 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0366(4) 0.0425(4) 0.0569(5) 0.0057(4) -0.0094(4) -0.0079(4)
Tl 0.0373(4) 0.0482(5) 0.0608(5) 0.0059(4) -0.0029(4) -0.0009(3)
N1 0.049(12) 0.065(13) 0.092(15) -0.017(11) 0.004(11) 0.001(9)
N2 0.041(11) 0.067(11) 0.052(10) -0.001(9) -0.006(8) 0.006(9)
N3 0.054(11) 0.055(11) 0.078(14) 0.013(10) -0.013(10) -0.035(10)
C1 0.042(12) 0.048(12) 0.051(12) 0.001(10) 0.009(9) -0.010(9)
C2 0.045(14) 0.057(13) 0.064(14) 0.015(11) -0.005(11) -0.018(11)
C3 0.049(12) 0.038(11) 0.040(11) -0.003(9) -0.014(9) -0.010(9)
C4 0.056(15) 0.066(14) 0.072(16) -0.017(12) -0.004(12) -0.011(12)
C5 0.046(13) 0.072(15) 0.049(13) -0.014(11) 0.000(10) 0.006(11)
C6 0.030(12) 0.089(19) 0.097(19) -0.001(15) 0.008(13) 0.029(12)
C7 0.028(13) 0.13(2) 0.070(16) -0.018(16) 0.007(11) -0.023(13)
C8 0.041(12) 0.030(10) 0.082(15) -0.004(11) -0.004(11) -0.003(9)
C9 0.043(12) 0.053(13) 0.034(10) 0.028(10) -0.015(9) 0.005(9)
C10 0.034(11) 0.040(10) 0.039(10) 0.002(8) -0.007(9) 0.002(9)
C11 0.042(12) 0.055(13) 0.064(14) 0.004(11) -0.011(11) -0.010(10)
C12 0.053(14) 0.028(12) 0.10(2) -0.006(11) 0.027(13) 0.004(10)
C13 0.052(13) 0.034(11) 0.057(13) 0.001(10) -0.016(11) 0.000(10)
C14 0.059(14) 0.049(15) 0.060(14) -0.018(11) -0.010(11) 0.003(11)
C15 0.058(13) 0.027(10) 0.050(12) 0.007(9) -0.001(11) -0.016(9)
C16 0.10(2) 0.068(16) 0.055(14) 0.025(12) -0.057(15) -0.041(15)
C17 0.13(3) 0.035(13) 0.087(19) 0.011(12) -0.018(18) 0.005(15)
C18 0.09(2) 0.051(14) 0.068(16) 0.006(12) -0.032(15) -0.024(14)
C19 0.076(10) 0.063(10) 0.078(10) 0.011(8) -0.016(8) -0.008(8)
C20 0.083(11) 0.073(11) 0.089(11) 0.005(9) -0.010(9) -0.012(9)
C21 0.069(17) 0.091(19) 0.068(16) 0.036(15) -0.052(14) -0.046(15)
C22 0.075(19) 0.078(19) 0.085(19) 0.065(16) -0.040(16) -0.039(15)
C23 0.037(14) 0.09(2) 0.10(2) 0.047(17) -0.015(15) -0.023(14)
C24 0.034(13) 0.09(2) 0.090(18) 0.025(15) -0.001(12) 0.008(12)
C25 0.035(12) 0.053(12) 0.058(13) 0.015(10) -0.009(10) 0.001(10)
C26 0.043(13) 0.039(13) 0.070(15) 0.036(11) -0.022(11) -0.017(10)
C27 0.063(14) 0.046(12) 0.043(12) 0.018(9) -0.031(11) -0.033(11)
Cl1 0.059(4) 0.092(5) 0.082(4) -0.002(4) -0.006(3) -0.006(4)
C28 0.07(2) 0.08(3) 0.08(2) 0.000 -0.002(19) 0.000

_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 C8 1.92(2) . ?
Pt C1 1.96(2) . ?
Pt C15 2.01(2) . ?
Pt N3 2.093(18) . ?
Pt Tl 2.9266(11) . ?
N1 C7 1.33(3) . ?
N1 C3 1.35(2) . ?
N2 C14 1.35(3) . ?
N2 C10 1.39(2) . ?
N3 C25 1.36(3) . ?
N3 C26 1.41(3) . ?
C1 C2 1.22(3) . ?
C2 C3 1.41(3) . ?
C3 C4 1.43(3) . ?
C4 C5 1.39(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.39(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.34(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.23(3) . ?
C9 C10 1.45(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.38(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.33(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.32(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C27 1.39(3) . ?
C15 C16 1.42(3) . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(4) . ?
C18 H18 0.9500 . ?
C19 C27 1.41(3) . ?
C19 C20 1.46(4) . ?
C20 C21 1.21(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.51(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(4) . ?
C22 C26 1.49(3) . ?
C23 C24 1.34(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.35(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.38(3) . ?
Cl1 C28 1.76(2) . ?
C28 Cl1 1.76(2) 3 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
C8 Pt C1 89.3(9) . . ?
C8 Pt C15 174.0(9) . . ?
C1 Pt C15 96.7(9) . . ?
C8 Pt N3 93.3(8) . . ?
C1 Pt N3 176.6(8) . . ?
C15 Pt N3 80.7(8) . . ?
C8 Pt Tl 85.3(6) . . ?
C1 Pt Tl 90.8(6) . . ?
C15 Pt Tl 95.3(5) . . ?
N3 Pt Tl 91.5(5) . . ?
C7 N1 C3 118(2) . . ?
C14 N2 C10 116.6(17) . . ?
C25 N3 C26 121.2(18) . . ?
C25 N3 Pt 129.9(14) . . ?
C26 N3 Pt 108.9(16) . . ?
C2 C1 Pt 175(2) . . ?
C1 C2 C3 173(2) . . ?
N1 C3 C2 117.5(18) . . ?
N1 C3 C4 121.3(19) . . ?
C2 C3 C4 120.7(18) . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 117(2) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 122(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C6 123(2) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C9 C8 Pt 176.1(18) . . ?
C8 C9 C10 176(2) . . ?
N2 C10 C11 119.8(17) . . ?
N2 C10 C9 117.1(17) . . ?
C11 C10 C9 123.1(18) . . ?
C12 C11 C10 117.2(18) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C13 C12 C11 123(2) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 C12 118(2) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 N2 126(2) . . ?
C13 C14 H14 117.0 . . ?
N2 C14 H14 117.0 . . ?
C27 C15 C16 114.4(19) . . ?
C27 C15 Pt 115.1(16) . . ?
C16 C15 Pt 130.0(15) . . ?
C17 C16 C15 123(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C16 118(3) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C19 C18 C17 122(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C27 118(2) . . ?
C18 C19 C20 127(3) . . ?
C27 C19 C20 115(3) . . ?
C21 C20 C19 125(3) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C20 C21 C22 127(3) . . ?
C20 C21 H21 116.7 . . ?
C22 C21 H21 116.7 . . ?
C23 C22 C26 119(2) . . ?
C23 C22 C21 133(3) . . ?
C26 C22 C21 109(3) . . ?
C24 C23 C22 121(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 122(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 N3 122(2) . . ?
C24 C25 H25 119.2 . . ?
N3 C25 H25 119.2 . . ?
C27 C26 N3 120.2(18) . . ?
C27 C26 C22 124(2) . . ?
N3 C26 C22 116(2) . . ?
C26 C27 C15 114.1(17) . . ?
C26 C27 C19 121(2) . . ?
C15 C27 C19 124(2) . . ?
Cl1 C28 Cl1 112(2) 3 . ?
Cl1 C28 H28A 109.2 3 . ?
Cl1 C28 H28A 109.2 . . ?
Cl1 C28 H28B 109.2 3 . ?
Cl1 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.920
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.239

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 708573'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H8 N3 Pt Tl'
_chemical_formula_weight         629.70

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   15.011(3)
_cell_length_b                   24.373(5)
_cell_length_c                   7.1243(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2606.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    873
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    23.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_process_details   
;
SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10
;

_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  'Bruker Smart Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13237
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.03
_reflns_number_total             2310
_reflns_number_gt                2163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+27.8977P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2310
_refine_ls_number_parameters     181
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.051
_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 0.08217(2) 0.431647(14) -0.14382(5) 0.00892(14) Uani 1 1 d . . .
Tl Tl 0.06696(2) 0.382303(15) -0.52688(5) 0.01316(14) Uani 1 1 d . . .
N1 N 0.2887(6) 0.4325(3) -0.1410(11) 0.0193(19) Uani 1 1 d . . .
N2 N 0.0611(5) 0.5455(4) -0.3503(11) 0.0188(19) Uani 1 1 d . . .
N3 N -0.0544(5) 0.4235(3) -0.1134(11) 0.0120(16) Uani 1 1 d . . .
C1 C 0.2111(7) 0.4328(4) -0.1464(11) 0.015(2) Uani 1 1 d . . .
C2 C 0.0713(5) 0.5046(4) -0.2761(12) 0.0106(18) Uani 1 1 d U . .
C3 C 0.0804(6) 0.3580(4) 0.0007(13) 0.014(2) Uani 1 1 d . . .
C4 C 0.1479(6) 0.3255(4) 0.0573(12) 0.0143(19) Uani 1 1 d . . .
H4A H 0.2078 0.3354 0.0309 0.017 Uiso 1 1 calc R . .
C5 C 0.1289(6) 0.2761(4) 0.1569(12) 0.016(2) Uani 1 1 d . . .
H5A H 0.1768 0.2532 0.1951 0.020 Uiso 1 1 calc R . .
C6 C 0.0427(6) 0.2606(4) 0.1992(13) 0.0140(19) Uani 1 1 d . . .
H6A H 0.0313 0.2274 0.2647 0.017 Uiso 1 1 calc R . .
C7 C -0.0289(6) 0.2954(4) 0.1430(11) 0.0112(18) Uani 1 1 d . . .
C8 C -0.1209(6) 0.2818(4) 0.1855(12) 0.0152(19) Uani 1 1 d . . .
H8A H -0.1355 0.2496 0.2539 0.018 Uiso 1 1 calc R . .
C9 C -0.1855(6) 0.3167(4) 0.1243(13) 0.0167(19) Uani 1 1 d U . .
H9A H -0.2459 0.3085 0.1530 0.020 Uiso 1 1 calc R . .
C10 C -0.1670(6) 0.3643(4) 0.0211(12) 0.0130(17) Uani 1 1 d U . .
C11 C -0.2336(6) 0.4019(4) -0.0419(12) 0.0152(18) Uani 1 1 d U . .
H11A H -0.2951 0.3946 -0.0224 0.018 Uiso 1 1 calc R . .
C12 C -0.2063(6) 0.4486(4) -0.1312(12) 0.0150(18) Uani 1 1 d U . .
H12A H -0.2494 0.4751 -0.1674 0.018 Uiso 1 1 calc R . .
C13 C -0.1182(6) 0.4580(4) -0.1695(12) 0.0112(18) Uani 1 1 d . . .
H13A H -0.1020 0.4899 -0.2379 0.013 Uiso 1 1 calc R . .
C14 C -0.0785(6) 0.3775(4) -0.0206(13) 0.012(2) Uani 1 1 d . . .
C15 C -0.0079(6) 0.3431(4) 0.0435(12) 0.0126(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0026(2) 0.0108(2) 0.0134(2) 0.00003(13) -0.00004(11) -0.00041(12)
Tl 0.0080(2) 0.0146(2) 0.0168(2) -0.00123(14) -0.00026(12) -0.00044(13)
N1 0.010(5) 0.022(5) 0.026(5) 0.003(4) -0.001(3) -0.002(3)
N2 0.008(4) 0.026(5) 0.022(4) 0.003(4) 0.003(3) -0.002(4)
N3 0.007(4) 0.016(4) 0.013(4) -0.004(3) 0.001(3) -0.004(3)
C1 0.021(6) 0.012(5) 0.010(4) -0.002(4) 0.001(4) -0.002(4)
C2 0.006(3) 0.011(4) 0.014(3) 0.003(3) 0.002(3) 0.004(3)
C3 0.011(5) 0.017(5) 0.015(4) 0.000(4) -0.002(3) 0.000(4)
C4 0.012(4) 0.020(5) 0.011(4) -0.002(4) -0.003(3) -0.002(4)
C5 0.010(5) 0.011(5) 0.028(5) 0.001(4) 0.003(4) -0.001(4)
C6 0.014(4) 0.008(4) 0.020(4) -0.005(4) -0.001(4) 0.002(4)
C7 0.005(4) 0.017(5) 0.012(4) -0.003(3) 0.000(3) 0.001(4)
C8 0.011(5) 0.018(5) 0.016(4) -0.001(4) 0.003(4) -0.006(4)
C9 0.010(4) 0.021(5) 0.019(4) -0.006(4) -0.001(3) 0.002(4)
C10 0.005(4) 0.019(4) 0.015(4) -0.008(3) 0.001(3) 0.002(3)
C11 0.007(3) 0.021(3) 0.018(3) -0.004(3) 0.002(3) -0.001(3)
C12 0.007(4) 0.019(4) 0.019(4) -0.007(4) -0.003(3) 0.000(4)
C13 0.010(4) 0.008(4) 0.016(4) 0.000(4) -0.004(3) 0.005(4)
C14 0.006(4) 0.015(5) 0.015(5) -0.002(4) -0.003(3) 0.003(3)
C15 0.014(5) 0.010(5) 0.013(4) -0.002(4) -0.004(3) 0.002(4)

_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 C1 1.935(11) . ?
Pt C2 2.020(9) . ?
Pt C3 2.070(10) . ?
Pt N3 2.071(8) . ?
Pt Tl 2.9910(7) . ?
Tl N1 2.617(8) 8_655 ?
Tl N2 2.749(9) 5_564 ?
N1 C1 1.167(13) . ?
N1 Tl 2.617(8) 8_656 ?
N2 C2 1.138(13) . ?
N2 Tl 2.749(9) 5_564 ?
N3 C13 1.336(12) . ?
N3 C14 1.350(12) . ?
C3 C4 1.348(13) . ?
C3 C15 1.408(13) . ?
C4 C5 1.426(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.426(13) . ?
C6 H6A 0.9500 . ?
C7 C15 1.397(13) . ?
C7 C8 1.451(13) . ?
C8 C9 1.362(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(14) . ?
C9 H9A 0.9500 . ?
C10 C14 1.399(13) . ?
C10 C11 1.428(13) . ?
C11 C12 1.367(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.370(13) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.428(12) . ?

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
C1 Pt C2 93.6(3) . . ?
C1 Pt C3 91.7(4) . . ?
C2 Pt C3 174.3(3) . . ?
C1 Pt N3 172.8(3) . . ?
C2 Pt N3 93.1(3) . . ?
C3 Pt N3 81.5(3) . . ?
C1 Pt Tl 94.2(2) . . ?
C2 Pt Tl 85.5(3) . . ?
C3 Pt Tl 96.0(3) . . ?
N3 Pt Tl 88.9(2) . . ?
N1 Tl N2 100.4(2) 8_655 5_564 ?
N1 Tl Pt 91.86(18) 8_655 . ?
N2 Tl Pt 94.96(18) 5_564 . ?
C1 N1 Tl 147.2(7) . 8_656 ?
C2 N2 Tl 143.4(7) . 5_564 ?
C13 N3 C14 118.5(8) . . ?
C13 N3 Pt 128.1(6) . . ?
C14 N3 Pt 113.4(6) . . ?
N1 C1 Pt 177.3(8) . . ?
N2 C2 Pt 176.9(8) . . ?
C4 C3 C15 119.4(9) . . ?
C4 C3 Pt 130.5(7) . . ?
C15 C3 Pt 110.1(6) . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 118.9(9) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C15 C7 C6 117.8(8) . . ?
C15 C7 C8 120.7(8) . . ?
C6 C7 C8 121.6(8) . . ?
C9 C8 C7 117.9(9) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 122.9(9) . . ?
C8 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C14 C10 C9 119.4(9) . . ?
C14 C10 C11 116.8(9) . . ?
C9 C10 C11 123.8(8) . . ?
C12 C11 C10 118.1(8) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C11 C12 C13 121.4(9) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
N3 C13 C12 121.8(9) . . ?
N3 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
N3 C14 C10 123.3(9) . . ?
N3 C14 C15 116.5(8) . . ?
C10 C14 C15 120.1(9) . . ?
C7 C15 C3 122.5(8) . . ?
C7 C15 C14 118.9(8) . . ?
C3 C15 C14 118.6(8) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.258

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 708574'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H8 N3 Pt Tl'
_chemical_formula_weight         605.68

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   5.8722(11)
_cell_length_b                   9.0240(17)
_cell_length_c                   23.311(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1235.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1016
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    24.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0459
_exptl_absorpt_correction_T_max  0.2464
_exptl_absorpt_process_details   
;
SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10
;

_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  'Bruker Smart Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6694
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2169
_reflns_number_gt                2100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+22.9667P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.19(4)
_refine_ls_number_reflns         2169
_refine_ls_number_parameters     164
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.091
_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 -0.47059(9) -0.34517(6) 0.14433(3) 0.01310(17) Uani 1 1 d . . .
Tl Tl -0.17444(10) -0.37283(7) 0.24909(3) 0.0229(2) Uani 1 1 d . . .
N1 N -0.722(3) -0.650(2) 0.1674(8) 0.045(5) Uani 1 1 d . . .
N2 N -0.810(3) -0.1907(15) 0.2288(6) 0.025(3) Uani 1 1 d . . .
N3 N -0.277(2) -0.1588(18) 0.1277(6) 0.025(3) Uani 1 1 d . . .
C1 C -0.641(3) -0.534(2) 0.1598(8) 0.031(5) Uani 1 1 d U . .
C2 C -0.683(3) -0.2440(18) 0.1985(7) 0.017(4) Uani 1 1 d U . .
C3 C -0.241(2) -0.4364(16) 0.0867(6) 0.007(3) Uani 1 1 d U . .
C4 C -0.248(3) -0.5756(18) 0.0648(7) 0.019(4) Uani 1 1 d U . .
H4A H -0.3636 -0.6426 0.0768 0.022 Uiso 1 1 calc R . .
C5 C -0.086(3) -0.6200(19) 0.0247(7) 0.020(4) Uani 1 1 d U . .
H5A H -0.0943 -0.7166 0.0087 0.025 Uiso 1 1 calc R . .
C6 C 0.087(3) -0.5257(18) 0.0080(7) 0.017(3) Uani 1 1 d U . .
H6A H 0.1975 -0.5558 -0.0192 0.020 Uiso 1 1 calc R . .
C7 C 0.093(3) -0.3871(18) 0.0321(7) 0.017(4) Uani 1 1 d U . .
H7A H 0.2160 -0.3232 0.0226 0.020 Uiso 1 1 calc R . .
C8 C -0.070(3) -0.3371(18) 0.0690(7) 0.017(3) Uani 1 1 d U . .
C9 C -0.089(3) -0.1872(18) 0.0950(7) 0.018(4) Uani 1 1 d U . .
C10 C 0.067(3) -0.0726(17) 0.0821(7) 0.012(3) Uani 1 1 d U . .
H10A H 0.1925 -0.0901 0.0572 0.015 Uiso 1 1 calc R . .
C11 C 0.034(3) 0.0642(18) 0.1064(7) 0.019(3) Uani 1 1 d U . .
H11A H 0.1435 0.1406 0.1008 0.023 Uiso 1 1 calc R . .
C12 C -0.161(3) 0.0907(17) 0.1393(7) 0.018(3) Uani 1 1 d U . .
H12A H -0.1919 0.1872 0.1537 0.022 Uiso 1 1 calc R . .
C13 C -0.307(3) -0.0239(17) 0.1506(7) 0.017(3) Uani 1 1 d U . .
H13A H -0.4330 -0.0074 0.1753 0.020 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0110(3) 0.0143(3) 0.0140(3) 0.0009(2) 0.0005(2) -0.0016(2)
Tl 0.0222(3) 0.0246(4) 0.0219(4) 0.0094(3) -0.0053(3) -0.0058(3)
N1 0.063(11) 0.025(9) 0.047(12) 0.012(8) 0.012(9) -0.013(10)
N2 0.031(8) 0.015(7) 0.030(9) 0.001(6) 0.014(7) 0.001(6)
N3 0.018(6) 0.033(9) 0.024(9) 0.000(7) 0.004(6) 0.000(7)
C1 0.030(5) 0.033(6) 0.030(6) 0.000(4) 0.004(4) -0.002(4)
C2 0.018(5) 0.015(5) 0.017(5) 0.003(3) 0.000(4) 0.002(4)
C3 0.009(4) 0.007(4) 0.006(4) -0.002(3) -0.001(3) 0.001(3)
C4 0.021(5) 0.016(5) 0.019(5) 0.001(4) 0.001(4) -0.001(3)
C5 0.023(5) 0.019(5) 0.020(5) -0.002(4) -0.001(3) 0.002(4)
C6 0.018(5) 0.015(5) 0.016(5) 0.002(3) 0.001(3) 0.003(3)
C7 0.018(5) 0.016(5) 0.018(5) 0.001(3) 0.001(3) -0.001(3)
C8 0.016(4) 0.016(4) 0.019(5) 0.000(4) 0.000(3) -0.002(4)
C9 0.019(5) 0.017(5) 0.017(5) -0.002(4) 0.000(3) 0.000(3)
C10 0.010(4) 0.014(4) 0.012(4) 0.000(3) 0.002(3) 0.002(3)
C11 0.018(5) 0.019(5) 0.019(5) 0.001(3) -0.002(3) -0.001(4)
C12 0.023(4) 0.012(4) 0.019(5) 0.000(3) -0.001(4) -0.002(3)
C13 0.019(4) 0.016(4) 0.016(5) -0.001(3) -0.003(4) 0.003(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C2 1.994(17) . ?
Pt C1 2.005(19) . ?
Pt N3 2.067(15) . ?
Pt C3 2.075(14) . ?
Pt Tl 3.0085(10) . ?
Tl N2 2.739(14) 1_655 ?
N1 C1 1.17(3) . ?
N2 C2 1.14(2) . ?
N2 Tl 2.739(14) 1_455 ?
N3 C13 1.34(2) . ?
N3 C9 1.36(2) . ?
C3 C4 1.36(2) . ?
C3 C8 1.41(2) . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.37(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.36(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.49(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.37(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.40(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.37(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?

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
C2 Pt C1 87.9(7) . . ?
C2 Pt N3 95.1(6) . . ?
C1 Pt N3 176.4(7) . . ?
C2 Pt C3 176.1(6) . . ?
C1 Pt C3 96.0(7) . . ?
N3 Pt C3 81.0(6) . . ?
C2 Pt Tl 83.4(5) . . ?
C1 Pt Tl 94.1(6) . . ?
N3 Pt Tl 84.3(4) . . ?
C3 Pt Tl 96.7(4) . . ?
N2 Tl Pt 105.2(3) 1_655 . ?
C2 N2 Tl 111.6(12) . 1_455 ?
C13 N3 C9 119.9(15) . . ?
C13 N3 Pt 126.3(11) . . ?
C9 N3 Pt 113.3(12) . . ?
N1 C1 Pt 173.8(18) . . ?
N2 C2 Pt 177.1(15) . . ?
C4 C3 C8 120.2(14) . . ?
C4 C3 Pt 126.1(11) . . ?
C8 C3 Pt 113.6(11) . . ?
C3 C4 C5 119.7(15) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.9(15) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C7 C6 C5 117.9(15) . . ?
C7 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
C8 C7 C6 122.7(15) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C3 118.3(15) . . ?
C7 C8 C9 127.7(14) . . ?
C3 C8 C9 114.0(13) . . ?
N3 C9 C10 120.4(15) . . ?
N3 C9 C8 117.4(14) . . ?
C10 C9 C8 121.9(14) . . ?
C11 C10 C9 118.6(14) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 119.7(15) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 119.2(15) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N3 C13 C12 121.8(16) . . ?
N3 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.742
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.354