#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342769
loop_
_publ_author_name
'Forniés, Juan'
'Giménez, Nora'
'Ibáñez, Susana'
'Lalinde, Elena'
'Martín, Antonio'
'Moreno, M. Teresa'
_publ_section_title
;
 An Extended Chain and Trinuclear Complexes Based on Pt(II)-M (M = Tl(I),
 Pb(II)) Bonds: Contrasting Photophysical Behavior.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4351
_journal_page_last               4363
_journal_paper_doi               10.1021/acs.inorgchem.5b00083
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C62 H41 F20 N2 O3 Pt2 Tl2'
_chemical_formula_weight         2040.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3263(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.54776(17)
_cell_length_b                   22.9750(2)
_cell_length_c                   20.6916(2)
_cell_measurement_reflns_used    36861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8691
_cell_measurement_theta_min      3.7291
_cell_volume                     6113.81(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,16:01:47)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,16:01:47)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,16:01:47)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   59.00   97.00   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271  179.0000   90.0000 95

  2 omega  -23.00   85.80   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271    0.0000   90.0000 272

  3 omega    6.00   96.00   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271   37.0000  120.0000 225

  4 omega -102.00  -32.00   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8053  179.0000  120.0000 175

  5 omega -102.00  -32.00   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8053  179.0000    0.0000 175

  6 omega  -10.00   96.00   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271   37.0000  300.0000 265

  7 omega  -52.00   60.80   0.4000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271  -30.0000  290.0000 282

;
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0319230005
_diffrn_orient_matrix_UB_12      0.0118242741
_diffrn_orient_matrix_UB_13      -0.0181088915
_diffrn_orient_matrix_UB_21      -0.0419065077
_diffrn_orient_matrix_UB_22      -0.0022958316
_diffrn_orient_matrix_UB_23      -0.0308298596
_diffrn_orient_matrix_UB_31      -0.0167467471
_diffrn_orient_matrix_UB_32      0.0284143271
_diffrn_orient_matrix_UB_33      0.0050530644
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    9.925
_exptl_absorpt_correction_T_max  0.2832
_exptl_absorpt_correction_T_min  0.1061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,16:01:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3796
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.579
_refine_diff_density_min         -4.869
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12298
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+15.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                10319
_reflns_number_total             12298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00083_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342769--4342773.cif.'
_cod_original_cell_volume        6113.82(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.245343(16) 0.941730(8) 0.741077(10) 0.01615(6) Uani 1 1 d D . .
Tl1 Tl 0.26043(2) 1.069948(9) 0.733234(12) 0.02867(7) Uani 1 1 d . . .
Tl2 Tl 0.281943(18) 0.815494(9) 0.720681(12) 0.02456(6) Uani 1 1 d . A .
F1 F 0.0467(3) 1.02095(14) 0.66114(18) 0.0322(8) Uani 1 1 d . . .
F2 F -0.1562(3) 1.00632(17) 0.6396(2) 0.0422(10) Uani 1 1 d . . .
F3 F -0.2294(3) 0.91013(18) 0.6862(2) 0.0416(10) Uani 1 1 d . . .
F4 F -0.0917(3) 0.82902(16) 0.7600(2) 0.0367(9) Uani 1 1 d . . .
F5 F 0.1120(3) 0.84255(13) 0.78385(18) 0.0281(8) Uani 1 1 d . . .
F6 F 0.1589(3) 1.02814(14) 0.83759(18) 0.0328(8) Uani 1 1 d . . .
F7 F 0.1802(3) 1.02691(16) 0.9706(2) 0.0425(10) Uani 1 1 d . . .
F8 F 0.2977(3) 0.94363(17) 1.05359(18) 0.0434(10) Uani 1 1 d . . .
F9 F 0.3949(3) 0.86170(16) 1.00116(17) 0.0364(9) Uani 1 1 d . . .
F10 F 0.3749(3) 0.86103(14) 0.86794(16) 0.0281(7) Uani 1 1 d . . .
F11 F 0.0195(4) 0.61153(18) 0.7316(3) 0.0619(13) Uani 1 1 d . . .
F12 F -0.1868(5) 0.6277(3) 0.6921(3) 0.0870(18) Uani 1 1 d . . .
F13 F -0.2703(4) 0.7280(3) 0.6273(3) 0.0895(18) Uani 1 1 d . . .
F14 F -0.1454(4) 0.8093(2) 0.5978(2) 0.0689(15) Uani 1 1 d . . .
F15 F 0.0595(3) 0.79173(16) 0.6302(2) 0.0459(10) Uani 1 1 d . . .
F16 F 0.0924(3) 0.58223(14) 0.61707(18) 0.0322(8) Uani 1 1 d . . .
F17 F 0.0641(3) 0.55525(15) 0.48702(19) 0.0368(9) Uani 1 1 d . . .
F18 F 0.1506(4) 0.62143(18) 0.4101(2) 0.0537(11) Uani 1 1 d . . .
F19 F 0.2639(4) 0.71747(19) 0.4659(2) 0.0568(12) Uani 1 1 d . . .
F20 F 0.2910(3) 0.74727(15) 0.5944(2) 0.0408(10) Uani 1 1 d . . .
C1 C 0.0905(4) 0.9321(2) 0.7235(3) 0.0221(12) Uani 1 1 d . . .
C2 C 0.0166(5) 0.9718(2) 0.6873(3) 0.0245(13) Uani 1 1 d . . .
C3 C -0.0882(5) 0.9653(3) 0.6746(3) 0.0286(14) Uani 1 1 d . . .
C4 C -0.1255(4) 0.9173(3) 0.6988(3) 0.0295(14) Uani 1 1 d . . .
C5 C -0.0562(5) 0.8765(3) 0.7356(3) 0.0277(13) Uani 1 1 d . . .
C6 C 0.0479(4) 0.8852(2) 0.7468(3) 0.0210(12) Uani 1 1 d . . .
C7 C 0.2646(4) 0.9449(2) 0.8453(3) 0.0206(12) Uani 1 1 d . . .
C8 C 0.2182(5) 0.9850(2) 0.8761(3) 0.0243(13) Uani 1 1 d . . .
C9 C 0.2276(5) 0.9859(3) 0.9440(3) 0.0300(14) Uani 1 1 d . . .
C10 C 0.2870(5) 0.9440(3) 0.9866(3) 0.0297(14) Uani 1 1 d . . .
C11 C 0.3355(5) 0.9024(3) 0.9596(3) 0.0265(13) Uani 1 1 d . . .
C12 C 0.3244(4) 0.9034(2) 0.8909(3) 0.0204(12) Uani 1 1 d . . .
N1 N 0.4027(3) 0.95489(19) 0.7493(2) 0.0193(10) Uani 1 1 d D . .
C25 C 0.4210(4) 0.9550(2) 0.6872(3) 0.0212(12) Uani 1 1 d D . .
C24 C 0.3325(4) 0.9435(2) 0.6293(3) 0.0189(11) Uani 1 1 d D . .
C23 C 0.2347(4) 0.9353(2) 0.6393(3) 0.0204(12) Uani 1 1 d D . .
C13 C 0.4825(4) 0.9660(2) 0.8057(3) 0.0209(12) Uani 1 1 d D . .
H13 H 0.4712 0.9657 0.8478 0.025 Uiso 1 1 calc R . .
C14 C 0.5823(5) 0.9780(3) 0.8028(3) 0.0279(13) Uani 1 1 d D . .
H14 H 0.6363 0.9859 0.8425 0.034 Uiso 1 1 calc R . .
C15 C 0.6000(5) 0.9781(3) 0.7411(3) 0.0303(14) Uani 1 1 d D . .
H15 H 0.6661 0.9862 0.7390 0.036 Uiso 1 1 calc R . .
C16 C 0.5195(4) 0.9662(3) 0.6820(3) 0.0267(13) Uani 1 1 d D . .
C17 C 0.5301(5) 0.9643(3) 0.6145(3) 0.0323(14) Uani 1 1 d D . .
H17 H 0.5947 0.9714 0.6091 0.039 Uiso 1 1 calc R . .
C18 C 0.4477(5) 0.9524(3) 0.5592(3) 0.0293(14) Uani 1 1 d D . .
H18 H 0.4574 0.9513 0.5166 0.035 Uiso 1 1 calc R . .
C19 C 0.3453(5) 0.9415(2) 0.5638(3) 0.0246(12) Uani 1 1 d D . .
C20 C 0.2580(5) 0.9298(2) 0.5081(3) 0.0261(13) Uani 1 1 d D . .
H20 H 0.2643 0.9279 0.4647 0.031 Uiso 1 1 calc R . .
C21 C 0.1625(5) 0.9211(2) 0.5170(3) 0.0262(13) Uani 1 1 d D . .
H21 H 0.1046 0.9134 0.4795 0.031 Uiso 1 1 calc R . .
C22 C 0.1520(4) 0.9237(2) 0.5829(3) 0.0228(12) Uani 1 1 d D . .
H22 H 0.0870 0.9173 0.5879 0.027 Uiso 1 1 calc R . .
C26 C 0.0510(6) 0.7008(3) 0.6825(3) 0.0356(15) Uani 1 1 d . A .
C27 C -0.0184(7) 0.6619(3) 0.6967(4) 0.0481(19) Uani 1 1 d . . .
C28 C -0.1250(7) 0.6689(4) 0.6776(5) 0.059(2) Uani 1 1 d . . .
C29 C -0.1688(8) 0.7189(4) 0.6447(5) 0.062(2) Uani 1 1 d . . .
C30 C -0.1035(7) 0.7596(3) 0.6305(4) 0.053(2) Uani 1 1 d . . .
C31 C 0.0025(6) 0.7495(3) 0.6483(3) 0.0396(17) Uani 1 1 d . . .
C32 C 0.1936(4) 0.6664(3) 0.6137(3) 0.0274(13) Uani 1 1 d . A .
C33 C 0.1359(5) 0.6177(2) 0.5812(3) 0.0256(13) Uani 1 1 d . . .
C34 C 0.1209(5) 0.6026(3) 0.5147(3) 0.0305(14) Uani 1 1 d . . .
C35 C 0.1634(5) 0.6352(3) 0.4750(3) 0.0367(15) Uani 1 1 d . . .
C36 C 0.2212(5) 0.6837(3) 0.5037(4) 0.0371(16) Uani 1 1 d . . .
C37 C 0.2347(5) 0.6976(3) 0.5712(4) 0.0311(14) Uani 1 1 d . . .
N2 N 0.2218(6) 0.7129(4) 0.8130(4) 0.041(2) Uani 0.70 1 d PD A 1
C50 C 0.3219(7) 0.7132(3) 0.8532(4) 0.032(2) Uani 0.70 1 d PD A 1
C49 C 0.3979(7) 0.6939(4) 0.8241(4) 0.026(2) Uani 0.70 1 d PD A 1
C48 C 0.3672(8) 0.6782(4) 0.7545(4) 0.038(3) Uani 0.70 1 d PD A 1
C38 C 0.1463(7) 0.7285(4) 0.8399(4) 0.0303(19) Uani 0.70 1 d PD A 1
H38 H 0.0773 0.7268 0.8125 0.036 Uiso 0.70 1 calc PR A 1
C39 C 0.1688(8) 0.7469(4) 0.9071(5) 0.042(2) Uani 0.70 1 d PD A 1
H39 H 0.1160 0.7578 0.9245 0.050 Uiso 0.70 1 calc PR A 1
C40 C 0.2726(9) 0.7486(6) 0.9475(6) 0.052(3) Uani 0.70 1 d PD A 1
H40 H 0.2898 0.7622 0.9920 0.062 Uiso 0.70 1 calc PR A 1
C41 C 0.3490(8) 0.7304(5) 0.9226(5) 0.046(3) Uani 0.70 1 d PD A 1
C42 C 0.4579(8) 0.7302(4) 0.9609(5) 0.052(3) Uani 0.70 1 d PD A 1
H42 H 0.4784 0.7424 1.0061 0.062 Uiso 0.70 1 calc PR A 1
C43 C 0.5320(13) 0.7128(18) 0.9334(6) 0.054(5) Uani 0.70 1 d PD A 1
H43 H 0.6016 0.7146 0.9596 0.065 Uiso 0.70 1 calc PR A 1
C44 C 0.5044(7) 0.6916(4) 0.8639(4) 0.039(2) Uani 0.70 1 d PD A 1
C45 C 0.5745(8) 0.6721(6) 0.8321(6) 0.048(3) Uani 0.70 1 d PD A 1
H45 H 0.6448 0.6707 0.8568 0.058 Uiso 0.70 1 calc PR A 1
C46 C 0.5422(8) 0.6547(4) 0.7639(6) 0.049(3) Uani 0.70 1 d PD A 1
H46 H 0.5903 0.6409 0.7439 0.058 Uiso 0.70 1 calc PR A 1
C47 C 0.4363(7) 0.6581(4) 0.7258(5) 0.032(2) Uani 0.70 1 d PD A 1
H47 H 0.4142 0.6464 0.6805 0.038 Uiso 0.70 1 calc PR A 1
Pt2 Pt 0.20981(2) 0.688370(9) 0.711435(12) 0.03168(7) Uani 1 1 d D . .
N2' N 0.3714(6) 0.6754(10) 0.7297(6) 0.041(2) Uani 0.30 1 d PD A 2
C50' C 0.4318(7) 0.6846(9) 0.7966(7) 0.032(2) Uani 0.30 1 d PD A 2
C49' C 0.3764(10) 0.7056(14) 0.8403(7) 0.026(2) Uani 0.30 1 d PD A 2
C48' C 0.2674(9) 0.7130(11) 0.8128(5) 0.038(3) Uani 0.30 1 d PD A 2
C38' C 0.4375(14) 0.6568(10) 0.6930(10) 0.0303(19) Uani 0.30 1 d PD A 2
H38' H 0.4049 0.6494 0.6470 0.036 Uiso 0.30 1 calc PR A 2
C39' C 0.5456(14) 0.6480(9) 0.7161(10) 0.042(2) Uani 0.30 1 d PD A 2
H39' H 0.5804 0.6344 0.6869 0.050 Uiso 0.30 1 calc PR A 2
C40' C 0.5990(16) 0.6601(11) 0.7838(10) 0.052(3) Uani 0.30 1 d PD A 2
H40' H 0.6710 0.6568 0.8007 0.062 Uiso 0.30 1 calc PR A 2
C41' C 0.5421(13) 0.6770(16) 0.8255(10) 0.046(3) Uani 0.30 1 d PD A 2
C42' C 0.5942(16) 0.6917(10) 0.8967(9) 0.052(3) Uani 0.30 1 d PD A 2
H42' H 0.6665 0.6920 0.9136 0.062 Uiso 0.30 1 calc PR A 2
C43' C 0.537(2) 0.705(5) 0.9383(15) 0.054(5) Uani 0.30 1 d PD A 2
H43' H 0.5691 0.7052 0.9853 0.065 Uiso 0.30 1 calc PR A 2
C44' C 0.4281(13) 0.7189(8) 0.9101(7) 0.039(2) Uani 0.30 1 d PD A 2
C45' C 0.3664(16) 0.7379(13) 0.9485(11) 0.048(3) Uani 0.30 1 d PD A 2
H45' H 0.3986 0.7486 0.9935 0.058 Uiso 0.30 1 calc PR A 2
C46' C 0.2582(17) 0.7415(15) 0.9223(11) 0.049(3) Uani 0.30 1 d PD A 2
H46' H 0.2181 0.7523 0.9494 0.058 Uiso 0.30 1 calc PR A 2
C47' C 0.2127(14) 0.7281(9) 0.8530(9) 0.032(2) Uani 0.30 1 d PD A 2
H47' H 0.1407 0.7300 0.8345 0.038 Uiso 0.30 1 calc PR A 2
O1 O 0.3022(4) 1.0896(2) 0.6106(2) 0.0470(13) Uani 1 1 d . . .
C51 C 0.2515(5) 1.0872(3) 0.5507(4) 0.0330(15) Uani 1 1 d . . .
C52 C 0.1362(6) 1.0810(3) 0.5274(4) 0.0439(18) Uani 1 1 d . . .
H52A H 0.1118 1.0801 0.5662 0.066 Uiso 1 1 calc R . .
H52B H 0.1170 1.0455 0.5021 0.066 Uiso 1 1 calc R . .
H52C H 0.1054 1.1134 0.4989 0.066 Uiso 1 1 calc R . .
C53 C 0.3030(6) 1.0893(3) 0.4968(4) 0.0429(17) Uani 1 1 d . . .
H53A H 0.3767 1.0935 0.5177 0.064 Uiso 1 1 calc R . .
H53B H 0.2767 1.1218 0.4673 0.064 Uiso 1 1 calc R . .
H53C H 0.2889 1.0539 0.4708 0.064 Uiso 1 1 calc R . .
O2 O 0.4930(4) 0.8196(2) 0.7576(3) 0.0525(14) Uani 1 1 d . . .
C54 C 0.5608(5) 0.8113(3) 0.7313(4) 0.0390(17) Uani 1 1 d . A .
C55 C 0.6719(6) 0.8038(4) 0.7744(4) 0.051(2) Uani 1 1 d . . .
H55A H 0.6768 0.8063 0.8217 0.076 Uiso 1 1 calc R A .
H55B H 0.7135 0.8339 0.7638 0.076 Uiso 1 1 calc R . .
H55C H 0.6966 0.7665 0.7655 0.076 Uiso 1 1 calc R . .
C56 C 0.5352(7) 0.8089(3) 0.6562(5) 0.056(2) Uani 1 1 d . . .
H56A H 0.4617 0.8140 0.6353 0.084 Uiso 1 1 calc R A .
H56B H 0.5556 0.7718 0.6432 0.084 Uiso 1 1 calc R . .
H56C H 0.5718 0.8392 0.6413 0.084 Uiso 1 1 calc R . .
O3 O -0.1120(10) 0.7132(5) 0.8401(6) 0.159(5) Uani 1 1 d . . .
C57 C -0.0913(9) 0.6708(6) 0.8843(8) 0.099(4) Uani 1 1 d . . .
C58 C -0.0600(12) 0.6864(5) 0.9595(8) 0.112(5) Uani 1 1 d . . .
H58A H -0.0591 0.7280 0.9644 0.168 Uiso 1 1 calc R . .
H58B H 0.0081 0.6712 0.9823 0.168 Uiso 1 1 calc R . .
H58C H -0.1090 0.6700 0.9792 0.168 Uiso 1 1 calc R . .
C59 C -0.1008(13) 0.6143(6) 0.8609(8) 0.136(5) Uani 1 1 d U . .
H59A H -0.1216 0.6144 0.8120 0.204 Uiso 1 1 calc R . .
H59B H -0.1522 0.5944 0.8756 0.204 Uiso 1 1 calc R . .
H59C H -0.0352 0.5948 0.8786 0.204 Uiso 1 1 calc R . .
C60 C 0.0158(13) 0.8384(9) 1.0614(6) 0.093(3) Uani 0.50 1 d PD . .
H60A H 0.0738 0.8282 1.1002 0.140 Uiso 0.50 1 calc PR . .
H60B H -0.0293 0.8053 1.0475 0.140 Uiso 0.50 1 calc PR . .
H60C H -0.0219 0.8699 1.0731 0.140 Uiso 0.50 1 calc PR . .
C61 C 0.0555(8) 0.8572(7) 1.0025(7) 0.093(3) Uani 0.50 1 d PD . .
H61A H 0.0953 0.8257 0.9918 0.112 Uiso 0.50 1 calc PR . .
H61B H 0.1013 0.8904 1.0168 0.112 Uiso 0.50 1 calc PR . .
C62 C -0.0350(11) 0.8733(5) 0.9384(6) 0.093(3) Uani 0.50 1 d PD . .
H62A H -0.0365 0.8463 0.9021 0.112 Uiso 0.50 1 calc PR . .
H62B H -0.1003 0.8697 0.9481 0.112 Uiso 0.50 1 calc PR . .
C63 C -0.0244(9) 0.9357(6) 0.9147(9) 0.093(3) Uani 0.50 1 d PD . .
H63A H -0.0014 0.9610 0.9541 0.112 Uiso 0.50 1 calc PR . .
H63B H 0.0283 0.9364 0.8920 0.112 Uiso 0.50 1 calc PR . .
C64 C -0.1267(9) 0.9593(6) 0.8659(9) 0.093(3) Uani 0.50 1 d PD . .
H64A H -0.1790 0.9596 0.8889 0.112 Uiso 0.50 1 calc PR . .
H64B H -0.1507 0.9336 0.8269 0.112 Uiso 0.50 1 calc PR . .
C65 C -0.1140(12) 1.0213(6) 0.8412(9) 0.093(3) Uani 0.50 1 d PD . .
H65A H -0.1786 1.0339 0.8093 0.140 Uiso 0.50 1 calc PR . .
H65B H -0.0609 1.0213 0.8195 0.140 Uiso 0.50 1 calc PR . .
H65C H -0.0945 1.0473 0.8794 0.140 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 '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'
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
C1 Pt1 C23 94.2(2) . .
C1 Pt1 C7 88.6(2) . .
C23 Pt1 C7 176.3(2) . .
C1 Pt1 N1 174.3(2) . .
C23 Pt1 N1 80.63(19) . .
C7 Pt1 N1 96.71(19) . .
C1 Pt1 Tl1 100.65(15) . .
C23 Pt1 Tl1 89.96(14) . .
C7 Pt1 Tl1 91.94(14) . .
N1 Pt1 Tl1 77.06(12) . .
C1 Pt1 Tl2 94.39(15) . .
C23 Pt1 Tl2 75.46(14) . .
C7 Pt1 Tl2 101.90(15) . .
N1 Pt1 Tl2 86.68(12) . .
Tl1 Pt1 Tl2 159.807(10) . .
Pt2 Tl1 Pt1 154.931(10) 2_556 .
O2 Tl2 Pt1 97.66(11) . .
O2 Tl2 Pt2 109.67(11) . .
Pt1 Tl2 Pt2 150.179(11) . .
C6 C1 C2 113.1(5) . .
C6 C1 Pt1 123.1(4) . .
C2 C1 Pt1 123.7(4) . .
C3 C2 F1 115.7(5) . .
C3 C2 C1 124.1(6) . .
F1 C2 C1 120.2(5) . .
F2 C3 C2 121.0(6) . .
F2 C3 C4 119.1(5) . .
C2 C3 C4 119.8(5) . .
F3 C4 C3 120.4(5) . .
F3 C4 C5 120.6(6) . .
C3 C4 C5 119.0(5) . .
F4 C5 C6 121.6(5) . .
F4 C5 C4 119.7(5) . .
C6 C5 C4 118.7(5) . .
C5 C6 F5 115.2(5) . .
C5 C6 C1 125.2(5) . .
F5 C6 C1 119.5(5) . .
C8 C7 C12 113.2(5) . .
C8 C7 Pt1 124.9(4) . .
C12 C7 Pt1 121.8(4) . .
F6 C8 C9 115.9(5) . .
F6 C8 C7 119.0(5) . .
C9 C8 C7 125.1(6) . .
F7 C9 C8 121.7(6) . .
F7 C9 C10 118.8(6) . .
C8 C9 C10 119.5(5) . .
F8 C10 C11 120.2(6) . .
F8 C10 C9 121.0(6) . .
C11 C10 C9 118.8(5) . .
F9 C11 C10 119.1(5) . .
F9 C11 C12 121.1(5) . .
C10 C11 C12 119.7(5) . .
F10 C12 C11 116.3(5) . .
F10 C12 C7 120.0(5) . .
C11 C12 C7 123.7(5) . .
C13 N1 C25 118.5(5) . .
C13 N1 Pt1 128.0(4) . .
C25 N1 Pt1 113.4(3) . .
N1 C25 C16 121.8(5) . .
N1 C25 C24 115.6(5) . .
C16 C25 C24 122.6(5) . .
C23 C24 C19 122.4(5) . .
C23 C24 C25 118.5(5) . .
C19 C24 C25 119.0(5) . .
C22 C23 C24 117.0(5) . .
C22 C23 Pt1 131.3(4) . .
C24 C23 Pt1 111.8(4) . .
N1 C13 C14 121.7(5) . .
N1 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C15 C14 C13 119.6(5) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.2(6) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C25 118.2(5) . .
C15 C16 C17 124.6(5) . .
C25 C16 C17 117.2(5) . .
C18 C17 C16 121.1(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 122.3(5) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C20 C19 C24 118.0(5) . .
C20 C19 C18 124.2(5) . .
C24 C19 C18 117.8(5) . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 121.8(5) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C31 C26 C27 112.6(7) . .
C31 C26 Pt2 123.2(5) . .
C27 C26 Pt2 124.1(5) . .
F11 C27 C28 115.6(7) . .
F11 C27 C26 119.0(7) . .
C28 C27 C26 125.4(8) . .
F12 C28 C29 119.6(9) . .
F12 C28 C27 121.1(9) . .
C29 C28 C27 119.3(8) . .
F13 C29 C28 121.1(9) . .
F13 C29 C30 121.1(9) . .
C28 C29 C30 117.8(9) . .
F14 C30 C29 118.6(8) . .
F14 C30 C31 120.7(8) . .
C29 C30 C31 120.7(8) . .
F15 C31 C26 120.0(7) . .
F15 C31 C30 115.9(6) . .
C26 C31 C30 124.1(7) . .
C37 C32 C33 112.6(6) . .
C37 C32 Pt2 124.6(4) . .
C33 C32 Pt2 122.8(5) . .
F16 C33 C34 116.5(5) . .
F16 C33 C32 119.2(5) . .
C34 C33 C32 124.3(6) . .
F17 C34 C35 118.6(6) . .
F17 C34 C33 120.8(6) . .
C35 C34 C33 120.5(6) . .
F18 C35 C34 121.9(6) . .
F18 C35 C36 119.9(6) . .
C34 C35 C36 118.2(6) . .
F19 C36 C35 120.0(6) . .
F19 C36 C37 120.4(6) . .
C35 C36 C37 119.6(6) . .
F20 C37 C32 120.0(6) . .
F20 C37 C36 115.2(6) . .
C32 C37 C36 124.8(6) . .
C50 N2 C38 119.1(8) . .
C50 N2 Pt2 111.0(6) . .
C38 N2 Pt2 129.8(6) . .
N2 C50 C49 117.3(8) . .
N2 C50 C41 121.0(8) . .
C49 C50 C41 121.7(8) . .
C48 C49 C50 119.5(8) . .
C48 C49 C44 120.1(8) . .
C50 C49 C44 120.4(8) . .
C47 C48 C49 121.1(8) . .
C47 C48 Pt2 128.6(6) . .
C49 C48 Pt2 110.3(7) . .
N2 C38 C39 122.2(9) . .
N2 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 118.0(10) . .
C40 C39 H39 121.0 . .
C38 C39 H39 121.0 . .
C41 C40 C39 120.7(10) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C50 118.8(9) . .
C40 C41 C42 124.4(10) . .
C50 C41 C42 116.7(10) . .
C43 C42 C41 122.3(10) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 121.3(12) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C45 C44 C49 117.3(8) . .
C45 C44 C43 125.2(9) . .
C49 C44 C43 117.4(9) . .
C44 C45 C46 121.8(9) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C45 C46 C47 119.4(10) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C48 C47 C46 120.2(9) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C32 Pt2 C48 100.2(3) . .
C32 Pt2 C26 88.2(2) . .
C48 Pt2 C26 171.5(3) . .
C32 Pt2 C48' 164.8(4) . .
C48 Pt2 C48' 65.3(4) . .
C26 Pt2 C48' 106.4(4) . .
C32 Pt2 N2' 85.7(3) . .
C48 Pt2 N2' 14.7(4) . .
C26 Pt2 N2' 173.7(4) . .
C48' Pt2 N2' 79.6(3) . .
C32 Pt2 N2 178.0(3) . .
C48 Pt2 N2 81.7(3) . .
C26 Pt2 N2 89.9(3) . .
C48' Pt2 N2 16.9(4) . .
N2' Pt2 N2 96.2(4) . .
C32 Pt2 Tl1 96.74(17) . 2_546
C48 Pt2 Tl1 74.2(3) . 2_546
C26 Pt2 Tl1 104.17(18) . 2_546
C48' Pt2 Tl1 84.1(8) . 2_546
N2' Pt2 Tl1 78.0(6) . 2_546
N2 Pt2 Tl1 84.3(2) . 2_546
C32 Pt2 Tl2 103.38(17) . .
C48 Pt2 Tl2 79.3(3) . .
C26 Pt2 Tl2 99.72(18) . .
C48' Pt2 Tl2 70.5(8) . .
N2' Pt2 Tl2 80.3(6) . .
N2 Pt2 Tl2 76.3(2) . .
Tl1 Pt2 Tl2 149.091(11) 2_546 .
C50' N2' C38' 108.1(10) . .
C50' N2' Pt2 114.0(5) . .
C38' N2' Pt2 137.8(10) . .
N2' C50' C49' 114.9(7) . .
N2' C50' C41' 127.4(11) . .
C49' C50' C41' 117.6(11) . .
C48' C49' C44' 120.0(10) . .
C48' C49' C50' 118.4(7) . .
C44' C49' C50' 121.6(11) . .
C47' C48' C49' 119.9(11) . .
C47' C48' Pt2 126.9(10) . .
C49' C48' Pt2 112.8(5) . .
C39' C38' N2' 129.1(15) . .
C39' C38' H38' 115.5 . .
N2' C38' H38' 115.5 . .
C40' C39' C38' 118.1(17) . .
C40' C39' H39' 120.9 . .
C38' C39' H39' 120.9 . .
C41' C40' C39' 118.1(17) . .
C41' C40' H40' 121.0 . .
C39' C40' H40' 121.0 . .
C40' C41' C50' 119.1(15) . .
C40' C41' C42' 120.5(15) . .
C50' C41' C42' 120.2(15) . .
C43' C42' C41' 120.1(18) . .
C43' C42' H42' 119.9 . .
C41' C42' H42' 119.9 . .
C42' C43' C44' 120(2) . .
C42' C43' H43' 119.8 . .
C44' C43' H43' 119.8 . .
C45' C44' C49' 116.9(14) . .
C45' C44' C43' 124.1(15) . .
C49' C44' C43' 118.5(15) . .
C44' C45' C46' 122.9(17) . .
C44' C45' H45' 118.6 . .
C46' C45' H45' 118.6 . .
C45' C46' C47' 117.0(18) . .
C45' C46' H46' 121.5 . .
C47' C46' H46' 121.5 . .
C48' C47' C46' 123.1(16) . .
C48' C47' H47' 118.5 . .
C46' C47' H47' 118.5 . .
O1 C51 C53 121.0(7) . .
O1 C51 C52 122.2(7) . .
C53 C51 C52 116.9(6) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C54 O2 Tl2 137.9(5) . .
O2 C54 C56 120.8(7) . .
O2 C54 C55 120.6(7) . .
C56 C54 C55 118.6(6) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O3 C57 C59 118.7(15) . .
O3 C57 C58 118.0(13) . .
C59 C57 C58 123.2(14) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C60 C61 C62 111.5(3) . .
C60 C61 H61A 109.3 . .
C62 C61 H61A 109.3 . .
C60 C61 H61B 109.3 . .
C62 C61 H61B 109.3 . .
H61A C61 H61B 108.0 . .
C63 C62 C61 111.8(3) . .
C63 C62 H62A 109.3 . .
C61 C62 H62A 109.3 . .
C63 C62 H62B 109.3 . .
C61 C62 H62B 109.3 . .
H62A C62 H62B 107.9 . .
C64 C63 C62 112.6(3) . .
C64 C63 H63A 109.1 . .
C62 C63 H63A 109.1 . .
C64 C63 H63B 109.1 . .
C62 C63 H63B 109.1 . .
H63A C63 H63B 107.8 . .
C63 C64 C65 111.9(3) . .
C63 C64 H64A 109.2 . .
C65 C64 H64A 109.2 . .
C63 C64 H64B 109.2 . .
C65 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.026(6) .
Pt1 C23 2.070(5) .
Pt1 C7 2.091(6) .
Pt1 N1 2.107(4) .
Pt1 Tl1 2.9609(3) .
Pt1 Tl2 2.9945(3) .
Tl1 Pt2 2.9301(3) 2_556
Tl2 O2 2.720(5) .
Tl2 Pt2 3.0666(3) .
F1 C2 1.369(6) .
F2 C3 1.358(7) .
F3 C4 1.358(7) .
F4 C5 1.351(7) .
F5 C6 1.372(6) .
F6 C8 1.364(7) .
F7 C9 1.352(7) .
F8 C10 1.347(7) .
F9 C11 1.351(7) .
F10 C12 1.358(6) .
F11 C27 1.376(8) .
F12 C28 1.360(10) .
F13 C29 1.324(10) .
F14 C30 1.356(9) .
F15 C31 1.363(8) .
F16 C33 1.355(7) .
F17 C34 1.351(7) .
F18 C35 1.337(7) .
F19 C36 1.354(8) .
F20 C37 1.373(7) .
C1 C6 1.377(8) .
C1 C2 1.387(8) .
C2 C3 1.368(9) .
C3 C4 1.372(9) .
C4 C5 1.376(8) .
C5 C6 1.371(8) .
C7 C8 1.380(8) .
C7 C12 1.404(8) .
C8 C9 1.370(9) .
C9 C10 1.379(9) .
C10 C11 1.375(9) .
C11 C12 1.382(8) .
N1 C13 1.343(7) .
N1 C25 1.382(7) .
C25 C16 1.397(8) .
C25 C24 1.428(7) .
C24 C23 1.417(7) .
C24 C19 1.419(7) .
C23 C22 1.367(7) .
C13 C14 1.400(8) .
C13 H13 0.9300 .
C14 C15 1.371(8) .
C14 H14 0.9300 .
C15 C16 1.387(8) .
C15 H15 0.9300 .
C16 C17 1.448(8) .
C17 C18 1.352(9) .
C17 H17 0.9300 .
C18 C19 1.443(8) .
C18 H18 0.9300 .
C19 C20 1.394(8) .
C20 C21 1.377(8) .
C20 H20 0.9300 .
C21 C22 1.416(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C26 C31 1.376(9) .
C26 C27 1.393(10) .
C26 Pt2 2.064(7) .
C27 C28 1.382(12) .
C28 C29 1.371(13) .
C29 C30 1.382(12) .
C30 C31 1.384(11) .
C32 C37 1.380(9) .
C32 C33 1.410(8) .
C32 Pt2 2.029(6) .
C33 C34 1.372(9) .
C34 C35 1.365(9) .
C35 C36 1.384(9) .
C36 C37 1.386(10) .
N2 C50 1.350(10) .
N2 C38 1.356(11) .
N2 Pt2 2.132(8) .
C50 C49 1.419(11) .
C50 C41 1.422(11) .
C49 C48 1.413(10) .
C49 C44 1.420(10) .
C48 C47 1.338(12) .
C48 Pt2 2.050(9) .
C38 C39 1.393(11) .
C38 H38 0.9300 .
C39 C40 1.392(13) .
C39 H39 0.9300 .
C40 C41 1.358(13) .
C40 H40 0.9300 .
C41 C42 1.438(13) .
C42 C43 1.360(15) .
C42 H42 0.9300 .
C43 C44 1.452(14) .
C43 H43 0.9300 .
C44 C45 1.388(13) .
C45 C46 1.398(13) .
C45 H45 0.9300 .
C46 C47 1.405(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
Pt2 C48' 2.073(7) .
Pt2 N2' 2.123(6) .
Pt2 Tl1 2.9301(3) 2_546
N2' C50' 1.386(8) .
N2' C38' 1.409(15) .
C50' C49' 1.428(8) .
C50' C41' 1.435(15) .
C49' C48' 1.416(8) .
C49' C44' 1.426(14) .
C48' C47' 1.323(16) .
C38' C39' 1.406(16) .
C38' H38' 0.9300 .
C39' C40' 1.388(17) .
C39' H39' 0.9300 .
C40' C41' 1.382(17) .
C40' H40' 0.9300 .
C41' C42' 1.459(16) .
C42' C43' 1.36(2) .
C42' H42' 0.9300 .
C43' C44' 1.447(18) .
C43' H43' 0.9300 .
C44' C45' 1.392(17) .
C45' C46' 1.396(17) .
C45' H45' 0.9300 .
C46' C47' 1.405(17) .
C46' H46' 0.9300 .
C47' H47' 0.9300 .
O1 C51 1.215(8) .
C51 C53 1.489(9) .
C51 C52 1.490(10) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
O2 C54 1.219(8) .
C54 C56 1.485(12) .
C54 C55 1.499(10) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
O3 C57 1.306(16) .
C57 C59 1.377(16) .
C57 C58 1.522(19) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C61 1.539(3) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.542(3) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.535(3) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.534(3) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.542(3) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
