#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030915.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_7030915
loop_
_publ_author_name
'Belío, Ursula'
'Fuertes, Sara'
'Martín, Antonio'
_publ_section_title
;
 Preparation of Pt-Tl clusters showing new geometries. X-ray, NMR and
 luminescence studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10828
_journal_page_last               10843
_journal_paper_doi               10.1039/c4dt00536h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C75 H81 F18 N6 P3 Pt3 Tl3'
_chemical_formula_weight         2699.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.2750(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.2557(7)
_cell_length_b                   22.8837(3)
_cell_length_c                   24.1734(3)
_cell_measurement_reflns_used    40876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6020
_cell_measurement_theta_min      4.1730
_cell_volume                     16510.0(5)
_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_collection
;
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_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -20.00   10.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000   90.0000 30

  2 omega  -89.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   19.0000   90.0000 134

  3 omega   -7.00   19.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000  -60.0000 26

  4 omega   34.00   76.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116  179.0000 -120.0000 42

  5 omega  -54.00   51.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   37.0000  -90.0000 105

  6 omega  -12.00   45.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   84.0000 -154.0000 57

  7 omega   -8.00   98.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   37.0000  120.0000 106

  8 omega   32.00   75.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116 -179.0000 -150.0000 43

  9 omega    1.00   95.00   1.0000  115.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2116   57.0000  -30.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    11.042
_exptl_absorpt_correction_T_max  0.3763
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_type   multi-scan
_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.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             10056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15322
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+228.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                13409
_reflns_number_total             15322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00536h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7030913--7030915.cif.'
_cod_database_code               7030915
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'
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 . .
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
