#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/52/4105243.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_4105243
loop_
_publ_author_name
'Michael P. Lanci'
'Matthew S. Remy'
'Werner Kaminsky'
'James M. Mayer'
'Melanie S. Sanford'
_publ_contact_author_address
;
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       wernerka@u.washington.edu
_publ_contact_author_name        'Werner Kaminsky'
_publ_section_title
;
 Oxidatively Induced Reductive Elimination from (tBu2bpy)Pd(Me)2:
 Palladium(IV) Intermediates in a One-Electron Oxidation Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15618
_journal_page_last               15620
_journal_paper_doi               10.1021/ja905816q
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'2(C63 H96 N6 O Pd3 Tl2), 0.5(C4 H10 O), 4(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C134 H209 F24 N12 O4.5 P4 Pd6 Tl4'
_chemical_formula_weight         4095.89
_chemical_name_common            ML097_3
_chemical_name_systematic        ML097_3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.5519(11)
_cell_angle_beta                 99.3054(11)
_cell_angle_gamma                103.8930(16)
_cell_formula_units_Z            1
_cell_length_a                   15.5080(4)
_cell_length_b                   16.1827(5)
_cell_length_c                   16.3415(6)
_cell_measurement_reflns_used    733
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3923.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.086
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       prism
_exptl_crystal_F_000             2009
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.826
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         18676
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                10845
_reflns_number_total             18676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905816q_si_003.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C134 H209 F24 N12 O4.50 P4 Pd6 Tl4'
_cod_database_code               4105243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Tl1 Tl 0.195000(19) 0.203101(19) 0.280023(18) 0.02548(9) Uani 1 1 d . . .
Tl2 Tl 0.52659(2) 0.14187(2) 0.18418(2) 0.04187(11) Uani 1 1 d . . .
Pd1 Pd 0.01259(4) 0.12831(3) 0.22284(3) 0.01908(13) Uani 1 1 d . . .
Pd2 Pd 0.36160(4) 0.16568(3) 0.24486(3) 0.02113(13) Uani 1 1 d . . .
Pd3 Pd 0.70750(4) 0.16892(4) 0.26503(4) 0.02418(14) Uani 1 1 d . . .
P1 P 0.20101(13) 0.17688(12) 0.51240(12) 0.0234(4) Uani 1 1 d . . .
F1 F 0.2816(3) 0.2286(3) 0.4690(3) 0.0358(11) Uani 1 1 d . . .
F2 F 0.2617(3) 0.1164(3) 0.5517(3) 0.0380(12) Uani 1 1 d . . .
F3 F 0.1201(3) 0.1242(3) 0.5544(3) 0.0355(11) Uani 1 1 d . . .
F4 F 0.1392(3) 0.2363(3) 0.4711(3) 0.0475(13) Uani 1 1 d . . .
F5 F 0.1672(3) 0.1133(3) 0.4317(3) 0.0371(11) Uani 1 1 d . . .
F6 F 0.2350(3) 0.2402(3) 0.5925(3) 0.0464(14) Uani 1 1 d . . .
P2 P 0.23396(16) 0.45420(16) 0.06941(18) 0.0485(7) Uani 1 1 d . . .
F7 F 0.2488(4) 0.5313(4) 0.0121(5) 0.103(3) Uani 1 1 d . . .
F8 F 0.2189(4) 0.3781(4) 0.1301(5) 0.097(3) Uani 1 1 d . . .
F9 F 0.2263(12) 0.4007(10) -0.0169(10) 0.095(5) Uiso 0.50 1 d P . .
F10 F 0.3353(9) 0.4566(9) 0.0812(9) 0.077(4) Uiso 0.50 1 d P . .
F11 F 0.1482(11) 0.4847(11) 0.0690(11) 0.103(5) Uiso 0.50 1 d P . .
F12 F 0.1267(9) 0.4237(9) 0.0382(8) 0.069(3) Uiso 0.50 1 d P . .
F13 F 0.1701(13) 0.3895(11) -0.0014(11) 0.106(5) Uiso 0.50 1 d P . .
F14 F 0.3119(8) 0.4173(8) 0.0424(8) 0.060(3) Uiso 0.50 1 d P . .
F15 F 0.2007(10) 0.5009(9) 0.1465(10) 0.090(4) Uiso 0.50 1 d P . .
F16 F 0.3138(8) 0.5126(8) 0.1361(8) 0.071(4) Uiso 0.50 1 d P . .
N1 N -0.0401(4) 0.1329(3) 0.3337(4) 0.0192(13) Uani 1 1 d . . .
N2 N -0.0089(4) 0.2542(3) 0.2259(4) 0.0195(13) Uani 1 1 d . . .
N3 N 0.4187(4) 0.1663(4) 0.3717(3) 0.0180(13) Uani 1 1 d . . .
N4 N 0.4279(4) 0.2959(4) 0.2730(4) 0.0207(13) Uani 1 1 d . . .
N5 N 0.7402(4) 0.0543(4) 0.2319(4) 0.0190(13) Uani 1 1 d . . .
N6 N 0.7618(4) 0.1993(4) 0.1542(4) 0.0261(15) Uani 1 1 d . . .
C1 C 0.0323(5) 0.0095(4) 0.2351(5) 0.0280(18) Uani 1 1 d . . .
H1A H -0.0249 -0.0308 0.2392 0.034 Uiso 1 1 calc R . .
H1B H 0.0761 0.0088 0.2854 0.034 Uiso 1 1 calc R . .
H1C H 0.0554 -0.0070 0.1866 0.034 Uiso 1 1 calc R . .
C2 C 0.0529(5) 0.1253(5) 0.1111(5) 0.0319(19) Uani 1 1 d . . .
H2A H 0.0018 0.0954 0.0694 0.038 Uiso 1 1 calc R . .
H2B H 0.1012 0.0952 0.1150 0.038 Uiso 1 1 calc R . .
H2C H 0.0752 0.1836 0.0948 0.038 Uiso 1 1 calc R . .
C3 C 0.0122(5) 0.3163(5) 0.1725(5) 0.0274(18) Uani 1 1 d . . .
H3 H 0.0360 0.3030 0.1253 0.033 Uiso 1 1 calc R . .
C4 C 0.0015(5) 0.3960(5) 0.1820(5) 0.0282(18) Uani 1 1 d . . .
H4 H 0.0169 0.4365 0.1418 0.034 Uiso 1 1 calc R . .
C5 C -0.0319(5) 0.4190(5) 0.2505(4) 0.0241(17) Uani 1 1 d . . .
C6 C -0.0536(4) 0.3560(4) 0.3053(4) 0.0189(15) Uani 1 1 d . . .
H6 H -0.0779 0.3681 0.3525 0.023 Uiso 1 1 calc R . .
C7 C -0.0405(4) 0.2754(4) 0.2928(4) 0.0189(15) Uani 1 1 d . . .
C8 C -0.0602(4) 0.2082(4) 0.3525(4) 0.0150(14) Uani 1 1 d . . .
C9 C -0.0908(4) 0.2206(4) 0.4253(4) 0.0209(16) Uani 1 1 d . . .
H9 H -0.1032 0.2738 0.4369 0.025 Uiso 1 1 calc R . .
C10 C -0.1039(4) 0.1572(4) 0.4821(4) 0.0174(15) Uani 1 1 d . . .
C11 C -0.0862(5) 0.0805(5) 0.4611(5) 0.0256(17) Uani 1 1 d . . .
H11 H -0.0950 0.0345 0.4970 0.031 Uiso 1 1 calc R . .
C12 C -0.0560(5) 0.0716(4) 0.3883(5) 0.0238(17) Uani 1 1 d . . .
H12 H -0.0454 0.0179 0.3751 0.029 Uiso 1 1 calc R . .
C13 C -0.1299(5) 0.1738(5) 0.5656(5) 0.0236(17) Uani 1 1 d . . .
C14 C -0.0425(5) 0.1922(5) 0.6306(5) 0.034(2) Uani 1 1 d . . .
H14A H -0.0571 0.1986 0.6861 0.040 Uiso 1 1 calc R . .
H14B H -0.0013 0.2449 0.6181 0.040 Uiso 1 1 calc R . .
H14C H -0.0135 0.1448 0.6289 0.040 Uiso 1 1 calc R . .
C15 C -0.1947(5) 0.0935(5) 0.5908(5) 0.0275(18) Uani 1 1 d . . .
H15A H -0.2124 0.1058 0.6437 0.033 Uiso 1 1 calc R . .
H15B H -0.1643 0.0469 0.5970 0.033 Uiso 1 1 calc R . .
H15C H -0.2484 0.0770 0.5478 0.033 Uiso 1 1 calc R . .
C16 C -0.1747(6) 0.2476(5) 0.5658(5) 0.0324(19) Uani 1 1 d . . .
H16A H -0.1925 0.2536 0.6200 0.039 Uiso 1 1 calc R . .
H16B H -0.2281 0.2365 0.5224 0.039 Uiso 1 1 calc R . .
H16C H -0.1322 0.3003 0.5552 0.039 Uiso 1 1 calc R . .
C17 C -0.0432(5) 0.5091(5) 0.2624(5) 0.0294(18) Uani 1 1 d . . .
C18 C -0.0716(6) 0.5239(5) 0.3464(5) 0.036(2) Uani 1 1 d . . .
H18A H -0.0765 0.5828 0.3521 0.043 Uiso 1 1 calc R . .
H18B H -0.0264 0.5133 0.3917 0.043 Uiso 1 1 calc R . .
H18C H -0.1301 0.4848 0.3490 0.043 Uiso 1 1 calc R . .
C19 C -0.1130(7) 0.5247(5) 0.1908(6) 0.050(3) Uani 1 1 d . . .
H19A H -0.1218 0.5822 0.1980 0.060 Uiso 1 1 calc R . .
H19B H -0.1703 0.4826 0.1903 0.060 Uiso 1 1 calc R . .
H19C H -0.0918 0.5193 0.1381 0.060 Uiso 1 1 calc R . .
C20 C 0.0490(6) 0.5746(5) 0.2621(6) 0.043(2) Uani 1 1 d . . .
H20A H 0.0411 0.6327 0.2667 0.052 Uiso 1 1 calc R . .
H20B H 0.0707 0.5666 0.2102 0.052 Uiso 1 1 calc R . .
H20C H 0.0931 0.5658 0.3093 0.052 Uiso 1 1 calc R . .
C21 C 0.3010(5) 0.0388(5) 0.2255(5) 0.033(2) Uani 1 1 d . . .
H21A H 0.3457 0.0077 0.2158 0.040 Uiso 1 1 calc R . .
H21B H 0.2530 0.0301 0.1769 0.040 Uiso 1 1 calc R . .
H21C H 0.2751 0.0177 0.2744 0.040 Uiso 1 1 calc R . .
C22 C 0.3154(5) 0.1774(5) 0.1212(4) 0.0308(19) Uani 1 1 d . . .
H22A H 0.3644 0.2116 0.0958 0.037 Uiso 1 1 calc R . .
H22B H 0.2655 0.2054 0.1159 0.037 Uiso 1 1 calc R . .
H22C H 0.2944 0.1207 0.0929 0.037 Uiso 1 1 calc R . .
C23 C 0.4268(5) 0.3591(4) 0.2210(5) 0.0251(17) Uani 1 1 d . . .
H23 H 0.3886 0.3472 0.1685 0.030 Uiso 1 1 calc R . .
C24 C 0.4797(5) 0.4419(5) 0.2411(5) 0.0308(19) Uani 1 1 d . . .
H24 H 0.4768 0.4854 0.2029 0.037 Uiso 1 1 calc R . .
C25 C 0.5366(5) 0.4601(4) 0.3173(4) 0.0208(16) Uani 1 1 d . . .
C26 C 0.5352(5) 0.3931(4) 0.3709(5) 0.0222(16) Uani 1 1 d . . .
H26 H 0.5731 0.4029 0.4236 0.027 Uiso 1 1 calc R . .
C27 C 0.4803(4) 0.3137(4) 0.3487(4) 0.0188(15) Uani 1 1 d . . .
C28 C 0.4726(4) 0.2421(4) 0.4054(4) 0.0187(15) Uani 1 1 d . . .
C29 C 0.5147(4) 0.2512(4) 0.4879(4) 0.0190(15) Uani 1 1 d . . .
H29 H 0.5534 0.3046 0.5091 0.023 Uiso 1 1 calc R . .
C30 C 0.5011(5) 0.1836(5) 0.5399(4) 0.0212(16) Uani 1 1 d . . .
C31 C 0.4459(5) 0.1067(5) 0.5039(5) 0.0238(17) Uani 1 1 d . . .
H31 H 0.4342 0.0582 0.5365 0.029 Uiso 1 1 calc R . .
C32 C 0.4084(5) 0.1011(4) 0.4212(4) 0.0229(17) Uani 1 1 d . . .
H32 H 0.3729 0.0472 0.3979 0.027 Uiso 1 1 calc R . .
C33 C 0.5400(5) 0.1914(5) 0.6317(5) 0.0253(17) Uani 1 1 d . . .
C34 C 0.5907(6) 0.1218(5) 0.6538(5) 0.041(2) Uani 1 1 d . . .
H34A H 0.6168 0.1283 0.7129 0.049 Uiso 1 1 calc R . .
H34B H 0.6389 0.1270 0.6207 0.049 Uiso 1 1 calc R . .
H34C H 0.5487 0.0656 0.6419 0.049 Uiso 1 1 calc R . .
C35 C 0.4609(5) 0.1796(5) 0.6798(5) 0.0324(19) Uani 1 1 d . . .
H35A H 0.4842 0.1894 0.7394 0.039 Uiso 1 1 calc R . .
H35B H 0.4230 0.1214 0.6688 0.039 Uiso 1 1 calc R . .
H35C H 0.4250 0.2204 0.6618 0.039 Uiso 1 1 calc R . .
C36 C 0.6071(5) 0.2774(5) 0.6575(5) 0.035(2) Uani 1 1 d . . .
H36A H 0.6281 0.2805 0.7176 0.042 Uiso 1 1 calc R . .
H36B H 0.5775 0.3236 0.6429 0.042 Uiso 1 1 calc R . .
H36C H 0.6587 0.2830 0.6285 0.042 Uiso 1 1 calc R . .
C37 C 0.6001(5) 0.5464(5) 0.3400(5) 0.0289(18) Uani 1 1 d . . .
C38 C 0.5821(5) 0.5825(5) 0.4218(5) 0.0302(19) Uani 1 1 d . . .
H38A H 0.6258 0.6370 0.4383 0.036 Uiso 1 1 calc R . .
H38B H 0.5881 0.5421 0.4654 0.036 Uiso 1 1 calc R . .
H38C H 0.5209 0.5912 0.4134 0.036 Uiso 1 1 calc R . .
C39 C 0.5911(6) 0.6100(5) 0.2718(5) 0.033(2) Uani 1 1 d . . .
H39A H 0.6356 0.6641 0.2882 0.040 Uiso 1 1 calc R . .
H39B H 0.5303 0.6196 0.2640 0.040 Uiso 1 1 calc R . .
H39C H 0.6017 0.5869 0.2197 0.040 Uiso 1 1 calc R . .
C40 C 0.6982(6) 0.5368(5) 0.3544(6) 0.039(2) Uani 1 1 d . . .
H40A H 0.7398 0.5927 0.3700 0.047 Uiso 1 1 calc R . .
H40B H 0.7110 0.5138 0.3032 0.047 Uiso 1 1 calc R . .
H40C H 0.7059 0.4979 0.3990 0.047 Uiso 1 1 calc R . .
C41 C 0.6535(5) 0.1257(5) 0.3668(5) 0.034(2) Uani 1 1 d . . .
H41A H 0.7008 0.1145 0.4095 0.041 Uiso 1 1 calc R . .
H41B H 0.6066 0.0729 0.3513 0.041 Uiso 1 1 calc R . .
H41C H 0.6271 0.1688 0.3885 0.041 Uiso 1 1 calc R . .
C42 C 0.6922(6) 0.2863(5) 0.2957(5) 0.038(2) Uani 1 1 d . . .
H42A H 0.7460 0.3299 0.2884 0.046 Uiso 1 1 calc R . .
H42B H 0.6837 0.2885 0.3538 0.046 Uiso 1 1 calc R . .
H42C H 0.6394 0.2970 0.2597 0.046 Uiso 1 1 calc R . .
C43 C 0.7719(5) 0.2736(4) 0.1157(5) 0.0268(18) Uani 1 1 d . . .
H43 H 0.7569 0.3201 0.1412 0.032 Uiso 1 1 calc R . .
C44 C 0.8024(5) 0.2851(5) 0.0424(5) 0.0265(17) Uani 1 1 d . . .
H44 H 0.8077 0.3387 0.0179 0.032 Uiso 1 1 calc R . .
C45 C 0.8259(5) 0.2194(4) 0.0023(4) 0.0208(16) Uani 1 1 d . . .
C46 C 0.8150(4) 0.1429(4) 0.0409(4) 0.0200(16) Uani 1 1 d . . .
H46 H 0.8287 0.0957 0.0156 0.024 Uiso 1 1 calc R . .
C47 C 0.7843(4) 0.1343(5) 0.1159(4) 0.0204(16) Uani 1 1 d . . .
C48 C 0.7714(5) 0.0528(4) 0.1602(4) 0.0196(16) Uani 1 1 d . . .
C49 C 0.7921(5) -0.0196(4) 0.1310(4) 0.0208(16) Uani 1 1 d . . .
H49 H 0.8138 -0.0187 0.0798 0.025 Uiso 1 1 calc R . .
C50 C 0.7816(5) -0.0939(4) 0.1753(5) 0.0236(17) Uani 1 1 d . . .
C51 C 0.7527(5) -0.0889(5) 0.2511(5) 0.0273(18) Uani 1 1 d . . .
H51 H 0.7464 -0.1362 0.2856 0.033 Uiso 1 1 calc R . .
C52 C 0.7333(5) -0.0152(5) 0.2754(5) 0.0283(18) Uani 1 1 d . . .
H52 H 0.7134 -0.0136 0.3273 0.034 Uiso 1 1 calc R . .
C53 C 0.7969(5) -0.1770(4) 0.1421(4) 0.0232(17) Uani 1 1 d . . .
C54 C 0.7038(6) -0.2361(5) 0.1079(5) 0.037(2) Uani 1 1 d . . .
H54A H 0.7116 -0.2897 0.0856 0.045 Uiso 1 1 calc R . .
H54B H 0.6724 -0.2082 0.0637 0.045 Uiso 1 1 calc R . .
H54C H 0.6682 -0.2478 0.1528 0.045 Uiso 1 1 calc R . .
C55 C 0.8457(6) -0.2201(5) 0.2110(5) 0.035(2) Uani 1 1 d . . .
H55A H 0.8498 -0.2757 0.1899 0.042 Uiso 1 1 calc R . .
H55B H 0.8123 -0.2280 0.2576 0.042 Uiso 1 1 calc R . .
H55C H 0.9065 -0.1843 0.2300 0.042 Uiso 1 1 calc R . .
C56 C 0.8531(5) -0.1623(5) 0.0726(4) 0.0294(18) Uani 1 1 d . . .
H56A H 0.8650 -0.2162 0.0558 0.035 Uiso 1 1 calc R . .
H56B H 0.9104 -0.1208 0.0925 0.035 Uiso 1 1 calc R . .
H56C H 0.8201 -0.1402 0.0250 0.035 Uiso 1 1 calc R . .
C57 C 0.8616(5) 0.2334(5) -0.0796(5) 0.0260(17) Uani 1 1 d . . .
C58 C 0.7921(6) 0.2608(6) -0.1434(5) 0.043(2) Uani 1 1 d . . .
H58A H 0.8154 0.2711 -0.1956 0.052 Uiso 1 1 calc R . .
H58B H 0.7801 0.3132 -0.1227 0.052 Uiso 1 1 calc R . .
H58C H 0.7362 0.2156 -0.1529 0.052 Uiso 1 1 calc R . .
C59 C 0.9500(5) 0.3036(5) -0.0652(5) 0.037(2) Uani 1 1 d . . .
H59A H 0.9741 0.3119 -0.1171 0.044 Uiso 1 1 calc R . .
H59B H 0.9938 0.2867 -0.0227 0.044 Uiso 1 1 calc R . .
H59C H 0.9382 0.3570 -0.0465 0.044 Uiso 1 1 calc R . .
C60 C 0.8811(6) 0.1540(5) -0.1152(5) 0.033(2) Uani 1 1 d . . .
H60A H 0.9053 0.1672 -0.1667 0.040 Uiso 1 1 calc R . .
H60B H 0.8252 0.1089 -0.1271 0.040 Uiso 1 1 calc R . .
H60C H 0.9252 0.1347 -0.0749 0.040 Uiso 1 1 calc R . .
O1 O 0.3026(4) 0.5589(4) 0.4515(4) 0.0513(17) Uani 1 1 d . . .
C61 C 0.2612(6) 0.4936(6) 0.4147(6) 0.042(2) Uani 1 1 d . . .
C62 C 0.2949(9) 0.4521(9) 0.3523(8) 0.100(5) Uani 1 1 d . . .
H62A H 0.3037 0.3971 0.3715 0.120 Uiso 1 1 calc R . .
H62B H 0.3525 0.4882 0.3427 0.120 Uiso 1 1 calc R . .
H62C H 0.2514 0.4430 0.3005 0.120 Uiso 1 1 calc R . .
C63 C 0.1709(6) 0.4487(7) 0.4344(7) 0.064(3) Uani 1 1 d . . .
H63A H 0.1320 0.4203 0.3837 0.077 Uiso 1 1 calc R . .
H63B H 0.1431 0.4903 0.4570 0.077 Uiso 1 1 calc R . .
H63C H 0.1786 0.4062 0.4755 0.077 Uiso 1 1 calc R . .
O2 O 0.5504(5) 0.2735(6) 0.0721(6) 0.109(4) Uani 1 1 d . A 1
C64 C 0.5599(13) 0.3583(13) 0.0536(13) 0.043(5) Uiso 0.50 1 d P A 1
C65 C 0.6062(15) 0.4238(14) 0.0998(14) 0.066(6) Uiso 0.50 1 d P A 1
H65A H 0.6549 0.4550 0.0723 0.099 Uiso 0.50 1 calc PR A 1
H65B H 0.6319 0.4052 0.1532 0.099 Uiso 0.50 1 calc PR A 1
H65C H 0.5670 0.4610 0.1092 0.099 Uiso 0.50 1 calc PR A 1
C66 C 0.5263(18) 0.3593(17) -0.0415(16) 0.078(7) Uiso 0.50 1 d P A 1
H66A H 0.5550 0.4140 -0.0620 0.116 Uiso 0.50 1 calc PR A 1
H66B H 0.4607 0.3515 -0.0519 0.116 Uiso 0.50 1 calc PR A 1
H66C H 0.5419 0.3130 -0.0703 0.116 Uiso 0.50 1 calc PR A 1
C67 C 0.5519(11) 0.3196(12) 0.0225(12) 0.033(4) Uiso 0.50 1 d P A 1
C68 C 0.515(2) 0.396(2) 0.014(2) 0.122(12) Uiso 0.50 1 d P A 1
H68A H 0.5491 0.4395 0.0566 0.183 Uiso 0.50 1 calc PR A 1
H68B H 0.4514 0.3799 0.0214 0.183 Uiso 0.50 1 calc PR A 1
H68C H 0.5189 0.4175 -0.0410 0.183 Uiso 0.50 1 calc PR A 1
C69 C 0.561(2) 0.3089(18) -0.0699(16) 0.090(8) Uiso 0.50 1 d P A 1
H69A H 0.5173 0.3344 -0.1047 0.108 Uiso 0.50 1 calc PR A 1
H69B H 0.5485 0.2481 -0.0859 0.108 Uiso 0.50 1 calc PR A 1
H69C H 0.6220 0.3374 -0.0777 0.108 Uiso 0.50 1 calc PR A 1
O3 O 0.5000 1.0000 0.0000 0.110(8) Uiso 0.50 2 d SPU . 2
C70 C 0.455(2) 0.904(2) 0.086(2) 0.130(9) Uiso 0.50 1 d PU B 2
H70A H 0.4725 0.9103 0.1445 0.195 Uiso 0.25 1 d PR B 2
H70B H 0.4205 0.8475 0.0699 0.195 Uiso 0.25 1 d PR B 2
H70C H 0.4192 0.9437 0.0682 0.195 Uiso 0.25 1 d PR B 2
H70D H 0.5096 0.9353 0.1193 0.195 Uiso 0.25 1 d PR B 2
H70E H 0.4616 0.8500 0.0683 0.195 Uiso 0.25 1 d PR B 2
H70F H 0.4066 0.8967 0.1168 0.195 Uiso 0.25 1 d PR B 2
C71 C 0.449(4) 0.953(4) 0.026(4) 0.114(9) Uiso 0.25 1 d PU B 2
H71A H 0.4025 0.9798 0.0368 0.137 Uiso 0.25 1 d PR B 2
H71B H 0.4221 0.9110 -0.0192 0.137 Uiso 0.25 1 d PR B 2
C72 C 0.515(4) 0.926(4) 0.058(4) 0.108(9) Uiso 0.25 1 d PU B 2
H72A H 0.5181 0.8785 0.0231 0.129 Uiso 0.25 1 d PR B 2
H72B H 0.5697 0.9448 0.0971 0.129 Uiso 0.25 1 d PR B 2
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'
Pd Pd -0.9988 1.0072 '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'
O O 0.0106 0.0060 '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
Pd1 Tl1 Pd2 132.926(19) . .
Pd3 Tl2 Pd2 131.39(2) . .
C1 Pd1 C2 86.5(3) . .
C1 Pd1 N1 95.9(3) . .
C2 Pd1 N1 175.1(3) . .
C1 Pd1 N2 172.9(3) . .
C2 Pd1 N2 100.3(3) . .
N1 Pd1 N2 77.4(2) . .
C1 Pd1 Tl1 91.8(2) . .
C2 Pd1 Tl1 83.8(2) . .
N1 Pd1 Tl1 100.43(15) . .
N2 Pd1 Tl1 87.23(15) . .
C21 Pd2 C22 86.9(3) . .
C21 Pd2 N3 98.9(3) . .
C22 Pd2 N3 173.9(3) . .
C21 Pd2 N4 176.3(3) . .
C22 Pd2 N4 96.8(3) . .
N3 Pd2 N4 77.4(2) . .
C21 Pd2 Tl1 91.6(2) . .
C22 Pd2 Tl1 87.6(2) . .
N3 Pd2 Tl1 94.08(15) . .
N4 Pd2 Tl1 88.85(16) . .
C21 Pd2 Tl2 91.6(2) . .
C22 Pd2 Tl2 84.1(2) . .
N3 Pd2 Tl2 93.84(15) . .
N4 Pd2 Tl2 88.57(16) . .
Tl1 Pd2 Tl2 170.92(2) . .
C41 Pd3 C42 87.9(3) . .
C41 Pd3 N5 96.6(3) . .
C42 Pd3 N5 172.9(3) . .
C41 Pd3 N6 173.5(3) . .
C42 Pd3 N6 98.4(3) . .
N5 Pd3 N6 77.2(2) . .
C41 Pd3 Tl2 85.3(2) . .
C42 Pd3 Tl2 83.7(2) . .
N5 Pd3 Tl2 102.05(15) . .
N6 Pd3 Tl2 93.89(17) . .
F2 P1 F6 90.5(3) . .
F2 P1 F4 178.7(3) . .
F6 P1 F4 90.8(3) . .
F2 P1 F3 89.4(3) . .
F6 P1 F3 90.2(2) . .
F4 P1 F3 90.6(3) . .
F2 P1 F1 90.6(3) . .
F6 P1 F1 90.8(2) . .
F4 P1 F1 89.4(3) . .
F3 P1 F1 179.1(3) . .
F2 P1 F5 89.4(3) . .
F6 P1 F5 179.8(3) . .
F4 P1 F5 89.3(3) . .
F3 P1 F5 90.0(2) . .
F1 P1 F5 89.1(2) . .
F11 P2 F10 159.5(9) . .
F11 P2 F7 78.1(7) . .
F10 P2 F7 90.4(6) . .
F11 P2 F8 101.0(7) . .
F10 P2 F8 90.0(6) . .
F7 P2 F8 178.0(5) . .
F11 P2 F13 81.8(9) . .
F10 P2 F13 116.4(10) . .
F7 P2 F13 94.6(7) . .
F8 P2 F13 87.0(7) . .
F11 P2 F14 163.6(9) . .
F7 P2 F14 94.2(5) . .
F8 P2 F14 87.1(5) . .
F13 P2 F14 84.4(9) . .
F11 P2 F16 109.1(9) . .
F10 P2 F16 52.7(7) . .
F7 P2 F16 86.3(5) . .
F8 P2 F16 92.4(5) . .
F13 P2 F16 169.1(9) . .
F14 P2 F16 84.6(6) . .
F10 P2 F12 160.7(8) . .
F7 P2 F12 95.1(5) . .
F8 P2 F12 85.1(5) . .
F14 P2 F12 128.9(7) . .
F16 P2 F12 146.0(7) . .
F11 P2 F9 109.3(9) . .
F10 P2 F9 85.4(8) . .
F7 P2 F9 82.3(6) . .
F8 P2 F9 99.7(6) . .
F14 P2 F9 54.8(7) . .
F16 P2 F9 136.5(8) . .
F12 P2 F9 77.1(8) . .
F10 P2 F15 115.8(8) . .
F7 P2 F15 98.3(6) . .
F8 P2 F15 79.8(6) . .
F13 P2 F15 126.0(9) . .
F14 P2 F15 145.6(7) . .
F16 P2 F15 64.5(7) . .
F12 P2 F15 81.7(7) . .
F9 P2 F15 158.7(8) . .
F13 F9 F14 124(2) . .
F13 F9 P2 71.4(16) . .
F14 F9 P2 61.5(8) . .
F14 F10 F16 142.9(19) . .
F14 F10 P2 76.9(14) . .
F16 F10 P2 66.1(8) . .
F12 F11 F15 123.7(18) . .
F12 F11 P2 74.9(13) . .
F15 F11 P2 70.3(10) . .
F11 F12 F13 126.8(18) . .
F11 F12 P2 65.9(12) . .
F13 F12 P2 66.6(10) . .
F9 F13 F12 139(2) . .
F9 F13 P2 75.1(16) . .
F12 F13 P2 68.6(11) . .
F10 F14 F9 131.3(18) . .
F10 F14 P2 71.1(14) . .
F9 F14 P2 63.7(8) . .
F11 F15 P2 59.0(9) . .
F11 F15 F16 108.7(12) . .
P2 F15 F16 56.0(6) . .
F10 F16 P2 61.2(8) . .
F10 F16 F15 119.2(11) . .
P2 F16 F15 59.5(6) . .
C12 N1 C8 116.0(6) . .
C12 N1 Pd1 128.3(5) . .
C8 N1 Pd1 115.7(4) . .
C7 N2 C3 116.6(6) . .
C7 N2 Pd1 115.3(4) . .
C3 N2 Pd1 127.9(5) . .
C32 N3 C28 117.1(6) . .
C32 N3 Pd2 127.3(5) . .
C28 N3 Pd2 115.7(4) . .
C23 N4 C27 118.5(6) . .
C23 N4 Pd2 125.8(5) . .
C27 N4 Pd2 115.5(4) . .
C52 N5 C48 117.3(6) . .
C52 N5 Pd3 126.4(5) . .
C48 N5 Pd3 116.3(4) . .
C43 N6 C47 116.8(6) . .
C43 N6 Pd3 127.6(5) . .
C47 N6 Pd3 115.6(5) . .
Pd1 C1 H1A 109.5 . .
Pd1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pd1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Pd1 C2 H2A 109.5 . .
Pd1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Pd1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N2 124.0(7) . .
C4 C3 H3 118.0 . .
N2 C3 H3 118.0 . .
C3 C4 C5 120.2(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 116.1(7) . .
C6 C5 C17 123.3(7) . .
C4 C5 C17 120.6(6) . .
C5 C6 C7 121.3(7) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
N2 C7 C6 121.8(6) . .
N2 C7 C8 116.3(6) . .
C6 C7 C8 121.8(6) . .
N1 C8 C9 121.2(6) . .
N1 C8 C7 115.2(6) . .
C9 C8 C7 123.5(6) . .
C8 C9 C10 121.8(7) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 116.5(6) . .
C11 C10 C13 121.9(6) . .
C9 C10 C13 121.4(6) . .
C12 C11 C10 119.4(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N1 C12 C11 125.0(7) . .
N1 C12 H12 117.5 . .
C11 C12 H12 117.5 . .
C16 C13 C10 113.0(6) . .
C16 C13 C15 108.4(6) . .
C10 C13 C15 110.4(6) . .
C16 C13 C14 110.4(6) . .
C10 C13 C14 106.9(6) . .
C15 C13 C14 107.6(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C5 C17 C19 108.4(6) . .
C5 C17 C18 112.3(6) . .
C19 C17 C18 110.4(7) . .
C5 C17 C20 109.5(7) . .
C19 C17 C20 109.7(7) . .
C18 C17 C20 106.5(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Pd2 C21 H21A 109.5 . .
Pd2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Pd2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Pd2 C22 H22A 109.5 . .
Pd2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Pd2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 C24 122.5(7) . .
N4 C23 H23 118.8 . .
C24 C23 H23 118.8 . .
C25 C24 C23 119.5(7) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 116.7(7) . .
C24 C25 C37 121.9(7) . .
C26 C25 C37 121.3(7) . .
C27 C26 C25 121.2(7) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
N4 C27 C26 121.5(6) . .
N4 C27 C28 115.5(6) . .
C26 C27 C28 123.1(6) . .
N3 C28 C29 121.6(6) . .
N3 C28 C27 115.3(6) . .
C29 C28 C27 123.1(6) . .
C30 C29 C28 121.0(6) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 116.2(7) . .
C29 C30 C33 123.4(7) . .
C31 C30 C33 120.4(6) . .
C32 C31 C30 120.0(6) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
N3 C32 C31 124.1(7) . .
N3 C32 H32 118.0 . .
C31 C32 H32 118.0 . .
C30 C33 C36 112.5(6) . .
C30 C33 C35 107.6(6) . .
C36 C33 C35 110.2(7) . .
C30 C33 C34 110.1(7) . .
C36 C33 C34 107.1(6) . .
C35 C33 C34 109.3(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C25 C37 C39 112.6(6) . .
C25 C37 C40 109.1(6) . .
C39 C37 C40 108.2(6) . .
C25 C37 C38 109.4(6) . .
C39 C37 C38 109.4(6) . .
C40 C37 C38 108.1(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Pd3 C41 H41A 109.5 . .
Pd3 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Pd3 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Pd3 C42 H42A 109.5 . .
Pd3 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Pd3 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N6 C43 C44 123.0(7) . .
N6 C43 H43 118.5 . .
C44 C43 H43 118.5 . .
C43 C44 C45 121.1(7) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C46 C45 C44 116.1(7) . .
C46 C45 C57 123.3(7) . .
C44 C45 C57 120.6(6) . .
C47 C46 C45 120.9(7) . .
C47 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
N6 C47 C46 122.1(7) . .
N6 C47 C48 115.0(6) . .
C46 C47 C48 122.9(7) . .
N5 C48 C49 121.3(6) . .
N5 C48 C47 115.7(6) . .
C49 C48 C47 122.9(6) . .
C48 C49 C50 121.4(7) . .
C48 C49 H49 119.3 . .
C50 C49 H49 119.3 . .
C51 C50 C49 115.7(7) . .
C51 C50 C53 121.3(6) . .
C49 C50 C53 122.9(6) . .
C52 C51 C50 119.3(7) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
N5 C52 C51 124.9(7) . .
N5 C52 H52 117.5 . .
C51 C52 H52 117.5 . .
C55 C53 C56 107.8(6) . .
C55 C53 C50 110.8(6) . .
C56 C53 C50 112.0(6) . .
C55 C53 C54 109.6(6) . .
C56 C53 C54 109.0(6) . .
C50 C53 C54 107.7(6) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C60 C57 C58 107.9(7) . .
C60 C57 C45 113.1(6) . .
C58 C57 C45 109.3(6) . .
C60 C57 C59 107.8(7) . .
C58 C57 C59 109.7(6) . .
C45 C57 C59 109.0(6) . .
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 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O1 C61 C62 123.3(10) . .
O1 C61 C63 120.1(9) . .
C62 C61 C63 116.6(10) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C67 C64 O2 53(2) . .
C67 C64 C65 156(3) . .
O2 C64 C65 127(2) . .
C67 C64 C66 56(2) . .
O2 C64 C66 106.6(18) . .
C65 C64 C66 125(2) . .
C64 C67 O2 93(3) . .
C64 C67 C68 51(2) . .
O2 C67 C68 130(2) . .
C64 C67 C69 135(3) . .
O2 C67 C69 130(2) . .
C68 C67 C69 97(2) . .
C71 O3 C71 180.00(2) 2_675 .
C71 O3 C72 52(4) 2_675 2_675
C71 O3 C72 128(4) . 2_675
C71 O3 C72 128(4) 2_675 .
C71 O3 C72 52(4) . .
C72 O3 C72 179.998(11) 2_675 .
C72 C70 C71 63(4) . .
C72 C70 H70A 108.3 . .
C71 C70 H70A 137.6 . .
C72 C70 H70B 116.0 . .
C71 C70 H70B 111.2 . .
H70A C70 H70B 109.4 . .
C72 C70 H70C 104.0 . .
H70A C70 H70C 109.3 . .
H70B C70 H70C 109.6 . .
C72 C70 H70D 60.7 . .
H70A C70 H70D 49.2 . .
H70B C70 H70D 141.3 . .
H70C C70 H70D 108.3 . .
C72 C70 H70E 81.6 . .
C71 C70 H70E 112.1 . .
H70A C70 H70E 107.0 . .
H70C C70 H70E 139.1 . .
H70D C70 H70E 109.5 . .
C72 C70 H70F 167.9 . .
C71 C70 H70F 114.7 . .
H70A C70 H70F 64.4 . .
H70B C70 H70F 76.1 . .
H70C C70 H70F 71.2 . .
H70D C70 H70F 109.5 . .
H70E C70 H70F 109.5 . .
O3 C71 C72 84(6) . .
O3 C71 C70 132(6) . .
C72 C71 C70 52(4) . .
O3 C71 H70C 143.3 . .
C72 C71 H70C 97.4 . .
C70 C71 H70C 49.4 . .
C72 C71 H71A 145.5 . .
C70 C71 H71A 103.2 . .
H70C C71 H71A 53.8 . .
O3 C71 H71B 103.9 . .
C72 C71 H71B 101.5 . .
C70 C71 H71B 100.5 . .
H70C C71 H71B 111.7 . .
H71A C71 H71B 106.7 . .
C70 C72 C71 65(5) . .
C70 C72 O3 108(6) . .
C71 C72 O3 45(4) . .
C70 C72 H70D 53.5 . .
C71 C72 H70D 97.8 . .
O3 C72 H70D 115.8 . .
C70 C72 H70E 45.1 . .
C71 C72 H70E 91.4 . .
O3 C72 H70E 132.4 . .
H70D C72 H70E 81.2 . .
C70 C72 H72A 106.1 . .
C71 C72 H72A 108.4 . .
O3 C72 H72A 108.2 . .
H70D C72 H72A 135.2 . .
H70E C72 H72A 62.9 . .
C70 C72 H72B 114.2 . .
C71 C72 H72B 139.5 . .
O3 C72 H72B 110.1 . .
H70D C72 H72B 62.0 . .
H70E C72 H72B 116.9 . .
H72A C72 H72B 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 Pd1 2.7963(6) .
Tl1 Pd2 2.9320(6) .
Tl2 Pd3 2.8299(7) .
Tl2 Pd2 2.9942(6) .
Pd1 C1 2.025(7) .
Pd1 C2 2.027(7) .
Pd1 N1 2.112(6) .
Pd1 N2 2.143(6) .
Pd2 C21 2.040(7) .
Pd2 C22 2.059(7) .
Pd2 N3 2.117(6) .
Pd2 N4 2.120(6) .
Pd3 C41 2.037(7) .
Pd3 C42 2.038(8) .
Pd3 N5 2.124(6) .
Pd3 N6 2.132(6) .
P1 F2 1.586(5) .
P1 F6 1.591(5) .
P1 F4 1.596(5) .
P1 F3 1.596(4) .
P1 F1 1.600(4) .
P1 F5 1.601(5) .
P2 F11 1.524(17) .
P2 F10 1.544(14) .
P2 F7 1.563(6) .
P2 F8 1.586(6) .
P2 F13 1.589(17) .
P2 F14 1.589(12) .
P2 F16 1.610(13) .
P2 F12 1.612(13) .
P2 F9 1.620(16) .
P2 F15 1.674(15) .
F9 F13 0.92(2) .
F9 F14 1.476(19) .
F10 F14 0.864(15) .
F10 F16 1.401(17) .
F11 F12 1.057(17) .
F11 F15 1.38(2) .
F12 F13 1.221(19) .
F15 F16 1.754(18) .
N1 C12 1.346(9) .
N1 C8 1.374(9) .
N2 C7 1.341(9) .
N2 C3 1.354(9) .
N3 C32 1.332(8) .
N3 C28 1.360(8) .
N4 C23 1.337(9) .
N4 C27 1.353(9) .
N5 C52 1.329(9) .
N5 C48 1.340(9) .
N6 C43 1.350(9) .
N6 C47 1.363(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.350(11) .
C3 H3 0.9500 .
C4 C5 1.390(10) .
C4 H4 0.9500 .
C5 C6 1.380(9) .
C5 C17 1.522(10) .
C6 C7 1.385(10) .
C6 H6 0.9500 .
C7 C8 1.479(9) .
C8 C9 1.378(10) .
C9 C10 1.390(9) .
C9 H9 0.9500 .
C10 C11 1.385(10) .
C10 C13 1.525(10) .
C11 C12 1.366(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C16 1.518(10) .
C13 C15 1.544(9) .
C13 C14 1.546(10) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.529(11) .
C17 C18 1.542(11) .
C17 C20 1.563(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.398(10) .
C23 H23 0.9500 .
C24 C25 1.389(10) .
C24 H24 0.9500 .
C25 C26 1.398(10) .
C25 C37 1.507(10) .
C26 C27 1.370(10) .
C26 H26 0.9500 .
C27 C28 1.485(9) .
C28 C29 1.390(9) .
C29 C30 1.390(9) .
C29 H29 0.9500 .
C30 C31 1.392(10) .
C30 C33 1.515(10) .
C31 C32 1.376(10) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C36 1.533(10) .
C33 C35 1.536(10) .
C33 C34 1.536(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C39 1.536(10) .
C37 C40 1.546(11) .
C37 C38 1.546(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.357(10) .
C43 H43 0.9500 .
C44 C45 1.394(10) .
C44 H44 0.9500 .
C45 C46 1.382(9) .
C45 C57 1.527(10) .
C46 C47 1.380(10) .
C46 H46 0.9500 .
C47 C48 1.497(9) .
C48 C49 1.387(10) .
C49 C50 1.399(9) .
C49 H49 0.9500 .
C50 C51 1.393(10) .
C50 C53 1.529(10) .
C51 C52 1.369(11) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C55 1.523(10) .
C53 C56 1.527(10) .
C53 C54 1.542(11) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C60 1.520(11) .
C57 C58 1.522(11) .
C57 C59 1.538(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O1 C61 1.195(10) .
C61 C62 1.445(15) .
C61 C63 1.503(12) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O2 C67 1.107(18) .
O2 C64 1.39(2) .
C64 C67 0.78(2) .
C64 C65 1.28(3) .
C64 C66 1.56(3) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.48(4) .
C67 C69 1.55(3) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
O3 C71 1.11(6) 2_675
O3 C71 1.11(6) .
O3 C72 1.57(6) 2_675
O3 C72 1.57(6) .
C70 H70A 0.9543 .
C70 H70B 0.9564 .
C70 H70C 0.9558 .
C70 H70D 0.9549 .
C70 H70E 0.9570 .
C70 H70F 0.9571 .
C71 H70C 0.8824 .
C71 H71A 0.9669 .
C71 H71B 0.9654 .
C72 H70D 1.0362 .
C72 H72A 0.9668 .
C72 H72B 0.9643 .
