#------------------------------------------------------------------------------
#$Date: 2017-11-02 06:08:39 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044613.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_7044613
loop_
_publ_author_name
'Váňa, Jiří'
'Lang, Jan'
'Šoltésová, Mária'
'Hanusek, Jiri'
'R°užička, Aleš'
'Sedlák, Miloš'
'Roithova, Jana'
_publ_section_title
;
 The Role of Trinuclear Species in Palladium Acetate/Trifluoroacetic Acid
 Catalytic System
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03832A
_journal_year                    2017
_chemical_formula_moiety
'C24 H12 Br2 F12 N2 O10 Pd3, 2(C2 O2 H4),2(H2 O)'
_chemical_formula_sum            'C28 H24 Br2 F12 N2 O16 Pd3'
_chemical_formula_weight         1351.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-10 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.321(6)
_cell_angle_beta                 96.629(6)
_cell_angle_gamma                105.443(5)
_cell_formula_units_Z            3
_cell_length_a                   11.5323(14)
_cell_length_b                   17.832(2)
_cell_length_c                   18.105(2)
_cell_measurement_reflns_used    43887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.2
_cell_volume                     3220.4(7)
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_reduction        'XT-version 2014/5'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43856
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.780
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.132
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         13330
_refine_ls_number_restraints     792
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1185P)²+35.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8562
_reflns_number_total             13330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03832a2.cif
_cod_data_source_block           shelx
_cod_database_code               7044613
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd5 Pd -0.36809(7) 0.66413(5) 0.64231(5) 0.0351(2) Uani 1 1 d . U . . .
Pd2 Pd 0.0000 0.5000 0.0000 0.0356(3) Uani 1 2 d S U P . .
Pd1 Pd 0.04149(7) 0.36487(5) 0.03783(5) 0.0378(2) Uani 1 1 d . U . . .
Pd6 Pd -0.5000 0.5000 0.5000 0.0400(3) Uani 1 2 d S U P . .
Pd4 Pd 1.0000 1.0000 0.5000 0.0407(3) Uani 1 2 d S U P . .
Pd3 Pd 0.95567(7) 0.95543(5) 0.32505(5) 0.0402(2) Uani 1 1 d . U . . .
Br2 Br 0.81629(14) 1.27996(11) 0.29073(14) 0.0847(6) Uani 1 1 d . U . . .
Br3 Br -0.53675(17) 0.66900(15) 0.98090(10) 0.0916(6) Uani 1 1 d . U . . .
Br1 Br -0.44518(15) 0.04962(14) -0.24136(15) 0.1178(8) Uani 1 1 d . U . . .
O4 O 0.1957(6) 0.4806(5) 0.1261(4) 0.0385(15) Uani 1 1 d . U . . .
O12 O -0.5169(7) 0.6928(4) 0.6023(4) 0.0400(15) Uani 1 1 d . U . . .
O14 O -0.2969(6) 0.6768(4) 0.5397(4) 0.0401(15) Uani 1 1 d . U . . .
O11 O -0.2227(6) 0.6315(5) 0.6672(4) 0.0405(15) Uani 1 1 d . U . . .
O1 O 0.1583(6) 0.3343(5) -0.0322(5) 0.0440(16) Uani 1 1 d . U . . .
O5 O 0.1661(7) 0.5756(5) 0.0770(5) 0.0435(16) Uani 1 1 d . U . . .
O3 O -0.0792(7) 0.5192(5) 0.0947(5) 0.0453(17) Uani 1 1 d . U . . .
O6 O 1.1300(7) 1.0076(5) 0.3243(5) 0.0482(17) Uani 1 1 d . U . . .
O13 O -0.5984(7) 0.5717(5) 0.4828(5) 0.0488(18) Uani 1 1 d . U . . .
O8 O 0.8260(7) 0.9142(5) 0.4630(5) 0.0505(18) Uani 1 1 d . U . . .
O2 O -0.0688(7) 0.4038(5) 0.1166(5) 0.0423(16) Uani 1 1 d . U . . .
O9 O 1.0104(7) 0.8502(4) 0.3323(5) 0.0460(17) Uani 1 1 d . U . . .
O15 O -0.3800(8) 0.5405(5) 0.4406(5) 0.0523(18) Uani 1 1 d . U . . .
F13 F -0.6632(8) 0.7621(5) 0.5547(5) 0.078(2) Uani 1 1 d . U . . .
O7 O 0.7797(7) 0.8950(5) 0.3302(5) 0.0494(17) Uani 1 1 d . U . . .
F14 F -0.7955(8) 0.6368(6) 0.4939(6) 0.083(2) Uani 1 1 d . U . . .
O10 O 1.0751(7) 0.9064(5) 0.4706(5) 0.0500(18) Uani 1 1 d . U . . .
F15 F -0.6703(10) 0.6797(7) 0.4303(6) 0.090(3) Uani 1 1 d . U . . .
F2 F -0.1956(8) 0.4393(6) 0.2278(6) 0.079(2) Uani 1 1 d . U . . .
F3 F -0.0716(9) 0.5662(6) 0.2637(5) 0.089(3) Uani 1 1 d . U . . .
F1 F -0.2515(10) 0.5203(7) 0.1842(6) 0.093(3) Uani 1 1 d . U . . .
N2 N 1.1332(7) 1.1459(5) 0.3694(6) 0.0393(19) Uani 1 1 d . U . . .
H2 H 1.1805 1.1999 0.3994 0.047 Uiso 1 1 calc R U . . .
N3 N -0.2841(8) 0.5830(6) 0.7613(5) 0.0401(18) Uani 1 1 d . U . . .
H3 H -0.2756 0.5483 0.7839 0.048 Uiso 1 1 calc R U . . .
N1 N 0.0157(8) 0.2474(6) -0.1545(6) 0.048(2) Uani 1 1 d . U . . .
H1 H 0.0046 0.2277 -0.2082 0.058 Uiso 1 1 calc R U . . .
F12 F 1.2561(8) 0.8334(6) 0.4154(8) 0.099(3) Uani 1 1 d . U . . .
F18 F -0.1604(11) 0.7202(6) 0.4465(7) 0.102(3) Uani 1 1 d . U . . .
F11 F 1.1105(10) 0.7531(7) 0.4391(8) 0.106(3) Uani 1 1 d . U . . .
F17 F -0.1370(10) 0.5966(7) 0.4164(7) 0.106(3) Uani 1 1 d . U . . .
C14 C 1.0048(9) 1.1306(7) 0.3392(7) 0.038(2) Uani 1 1 d . U . . .
C7 C 0.1301(10) 0.2943(7) -0.1084(7) 0.044(2) Uani 1 1 d . U . . .
F10 F 1.1099(12) 0.7316(6) 0.3192(7) 0.116(4) Uani 1 1 d . U . . .
F16 F -0.2831(12) 0.6120(7) 0.3431(6) 0.110(3) Uani 1 1 d . U . . .
C26 C -0.3701(9) 0.6248(6) 0.7849(6) 0.0363(19) Uani 1 1 d . U . . .
C1 C -0.0973(9) 0.2662(6) -0.0435(7) 0.045(2) Uani 1 1 d . U . . .
C31 C -0.2131(9) 0.5895(7) 0.7084(6) 0.0356(19) Uani 1 1 d . U . . .
C25 C -0.4193(9) 0.6640(6) 0.7407(6) 0.0364(19) Uani 1 1 d . U . . .
C33 C -0.5887(10) 0.6453(7) 0.5335(7) 0.042(2) Uani 1 1 d . U . . .
C11 C 0.2236(10) 0.5498(7) 0.1223(7) 0.044(2) Uani 1 1 d . U . . .
C13 C 0.9118(9) 1.0504(7) 0.3164(6) 0.040(2) Uani 1 1 d . U . . .
C35 C -0.3095(11) 0.6181(7) 0.4726(7) 0.045(2) Uani 1 1 d . U . . .
C9 C -0.0982(10) 0.4681(7) 0.1280(7) 0.042(2) Uani 1 1 d . U . . .
F9 F 0.6195(9) 0.7810(8) 0.4173(8) 0.125(4) Uani 1 1 d . U . . .
C32 C -0.1169(10) 0.5470(8) 0.7022(7) 0.048(3) Uani 1 1 d . U . . .
H32A H -0.1218 0.5175 0.7382 0.072 Uiso 1 1 calc R U . . .
H32B H -0.0345 0.5907 0.7191 0.072 Uiso 1 1 calc R U . . .
H32C H -0.1312 0.5051 0.6452 0.072 Uiso 1 1 calc R U . . .
C19 C 1.1884(10) 1.0874(7) 0.3570(8) 0.047(2) Uani 1 1 d . U . . .
C34 C -0.6785(13) 0.6843(9) 0.5029(8) 0.058(3) Uani 1 1 d . U . . .
C21 C 0.7600(11) 0.8858(7) 0.3910(8) 0.051(2) Uani 1 1 d . U . . .
C23 C 1.0675(10) 0.8558(7) 0.3995(7) 0.045(2) Uani 1 1 d . U . . .
C16 C 0.8550(11) 1.1870(8) 0.3031(9) 0.056(3) Uani 1 1 d . U . . .
C10 C -0.1553(13) 0.4989(9) 0.2022(8) 0.057(2) Uani 1 1 d . U . . .
C15 C 0.9762(10) 1.1985(8) 0.3340(8) 0.050(3) Uani 1 1 d . U . . .
H15 H 1.0392 1.2527 0.3515 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3437(11) 0.6203(8) 0.1809(8) 0.064(3) Uani 1 1 d D U . . .
C18 C 0.7921(10) 1.0428(8) 0.2873(8) 0.052(3) Uani 1 1 d . U . . .
H18 H 0.7279 0.9894 0.2710 0.062 Uiso 1 1 calc R U . . .
C30 C -0.5012(10) 0.7049(7) 0.7715(7) 0.046(2) Uani 1 1 d . U . . .
H30 H -0.5343 0.7327 0.7433 0.055 Uiso 1 1 calc R U . . .
C2 C -0.0914(10) 0.2264(7) -0.1231(8) 0.051(3) Uani 1 1 d . U . . .
C27 C -0.4057(10) 0.6256(9) 0.8566(7) 0.051(3) Uani 1 1 d . U . . .
H27 H -0.3733 0.5984 0.8859 0.061 Uiso 1 1 calc R U . . .
F8 F 0.5656(10) 0.8819(10) 0.4217(10) 0.140(4) Uani 1 1 d . U . . .
C6 C -0.2063(10) 0.2357(7) -0.0220(9) 0.055(3) Uani 1 1 d . U . . .
H6 H -0.2099 0.2584 0.0340 0.066 Uiso 1 1 calc R U . . .
C24 C 1.1372(13) 0.7934(9) 0.3929(10) 0.067(3) Uani 1 1 d . U . . .
C28 C -0.4894(12) 0.6669(10) 0.8840(8) 0.063(3) Uani 1 1 d . U . . .
C20 C 1.3255(10) 1.1183(8) 0.3802(9) 0.055(3) Uani 1 1 d . U . . .
H20A H 1.3571 1.1814 0.4049 0.083 Uiso 1 1 calc R U . . .
H20B H 1.3566 1.0958 0.3311 0.083 Uiso 1 1 calc R U . . .
H20C H 1.3537 1.0981 0.4201 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7618(11) 1.1109(9) 0.2810(9) 0.062(3) Uani 1 1 d . U . . .
H17 H 0.6780 1.1047 0.2618 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2312(11) 0.2997(9) -0.1531(8) 0.059(3) Uani 1 1 d . U . . .
H8A H 0.1957 0.2653 -0.2124 0.088 Uiso 1 1 calc R U . . .
H8B H 0.2918 0.2774 -0.1341 0.088 Uiso 1 1 calc R U . . .
H8C H 0.2724 0.3598 -0.1421 0.088 Uiso 1 1 calc R U . . .
C29 C -0.5363(12) 0.7062(10) 0.8429(8) 0.059(3) Uani 1 1 d . U . . .
H29 H -0.5929 0.7345 0.8628 0.071 Uiso 1 1 calc R U . . .
F7 F 0.5619(12) 0.7939(10) 0.3096(9) 0.150(4) Uani 1 1 d . U . . .
C3 C -0.1964(11) 0.1605(8) -0.1829(9) 0.066(3) Uani 1 1 d . U . . .
H3A H -0.1940 0.1336 -0.2389 0.079 Uiso 1 1 calc R U . . .
C4 C -0.3019(12) 0.1366(9) -0.1575(11) 0.077(4) Uani 1 1 d . U . . .
C5 C -0.3074(12) 0.1737(9) -0.0806(10) 0.076(4) Uani 1 1 d . U . . .
H5 H -0.3833 0.1570 -0.0658 0.092 Uiso 1 1 calc R U . . .
C36 C -0.2218(17) 0.6381(10) 0.4184(10) 0.078(3) Uani 1 1 d . U . . .
C22 C 0.6278(15) 0.8288(14) 0.3789(13) 0.098(4) Uani 1 1 d . U . . .
F4 F 0.3150(15) 0.6747(11) 0.2461(9) 0.083(3) Uani 0.519(9) 1 d D U P A 1
F6 F 0.4085(17) 0.6668(12) 0.1496(12) 0.081(3) Uani 0.519(9) 1 d . U P A 1
F5 F 0.4131(16) 0.5881(13) 0.2149(13) 0.090(3) Uani 0.519(9) 1 d . U P A 1
F4A F 0.3592(18) 0.6235(14) 0.2525(11) 0.083(3) Uani 0.481(9) 1 d . U P A 2
F6A F 0.3605(18) 0.6942(11) 0.1772(13) 0.081(3) Uani 0.481(9) 1 d D U P A 2
F5A F 0.4393(15) 0.6000(13) 0.1549(12) 0.090(3) Uani 0.481(9) 1 d D U P A 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
C25 Pd5 O11 92.9(4) . .
C25 Pd5 O12 93.5(4) . .
O11 Pd5 O12 173.2(3) . .
C25 Pd5 O14 174.3(3) . .
O11 Pd5 O14 86.0(3) . .
O12 Pd5 O14 87.9(3) . .
C25 Pd5 Pd6 111.0(3) . .
O11 Pd5 Pd6 94.3(2) . .
O12 Pd5 Pd6 81.3(2) . .
O14 Pd5 Pd6 74.66(18) . .
O3 Pd2 O3 180.0 . 2_565
O3 Pd2 O5 89.5(3) . 2_565
O3 Pd2 O5 90.5(3) 2_565 2_565
O3 Pd2 O5 90.5(3) . .
O3 Pd2 O5 89.5(3) 2_565 .
O5 Pd2 O5 180.0 2_565 .
O3 Pd2 Pd1 97.4(2) . 2_565
O3 Pd2 Pd1 82.6(2) 2_565 2_565
O5 Pd2 Pd1 86.3(2) 2_565 2_565
O5 Pd2 Pd1 93.7(2) . 2_565
O3 Pd2 Pd1 82.6(2) . .
O3 Pd2 Pd1 97.4(2) 2_565 .
O5 Pd2 Pd1 93.7(2) 2_565 .
O5 Pd2 Pd1 86.3(2) . .
Pd1 Pd2 Pd1 180.0 2_565 .
C1 Pd1 O1 91.3(4) . .
C1 Pd1 O2 92.8(4) . .
O1 Pd1 O2 175.9(3) . .
C1 Pd1 O4 176.8(4) . .
O1 Pd1 O4 88.7(3) . .
O2 Pd1 O4 87.2(3) . .
C1 Pd1 Pd2 100.0(4) . .
O1 Pd1 Pd2 99.7(2) . .
O2 Pd1 Pd2 79.7(2) . .
O4 Pd1 Pd2 76.77(18) . .
O15 Pd6 O15 180.0 . 2_466
O15 Pd6 O13 89.3(3) . 2_466
O15 Pd6 O13 90.7(3) 2_466 2_466
O15 Pd6 O13 90.7(3) . .
O15 Pd6 O13 89.3(3) 2_466 .
O13 Pd6 O13 180.0 2_466 .
O15 Pd6 Pd5 93.4(2) . 2_466
O15 Pd6 Pd5 86.6(2) 2_466 2_466
O13 Pd6 Pd5 79.5(2) 2_466 2_466
O13 Pd6 Pd5 100.5(2) . 2_466
O15 Pd6 Pd5 86.6(2) . .
O15 Pd6 Pd5 93.4(2) 2_466 .
O13 Pd6 Pd5 100.5(2) 2_466 .
O13 Pd6 Pd5 79.5(2) . .
Pd5 Pd6 Pd5 180.00(3) 2_466 .
O10 Pd4 O10 180.0 2_776 .
O10 Pd4 O8 92.2(3) 2_776 2_776
O10 Pd4 O8 87.8(3) . 2_776
O10 Pd4 O8 87.8(3) 2_776 .
O10 Pd4 O8 92.2(3) . .
O8 Pd4 O8 180.0(5) 2_776 .
O10 Pd4 Pd3 96.3(2) 2_776 .
O10 Pd4 Pd3 83.7(2) . .
O8 Pd4 Pd3 99.0(2) 2_776 .
O8 Pd4 Pd3 81.0(2) . .
O10 Pd4 Pd3 83.7(2) 2_776 2_776
O10 Pd4 Pd3 96.3(2) . 2_776
O8 Pd4 Pd3 81.0(2) 2_776 2_776
O8 Pd4 Pd3 99.0(2) . 2_776
Pd3 Pd4 Pd3 180.0 . 2_776
C13 Pd3 O6 91.8(4) . .
C13 Pd3 O7 92.8(4) . .
O6 Pd3 O7 175.1(3) . .
C13 Pd3 O9 177.8(4) . .
O6 Pd3 O9 86.2(3) . .
O7 Pd3 O9 89.2(3) . .
C13 Pd3 Pd4 103.6(3) . .
O6 Pd3 Pd4 96.8(2) . .
O7 Pd3 Pd4 80.5(2) . .
O9 Pd3 Pd4 77.7(2) . .
C11 O4 Pd1 124.1(7) . .
C33 O12 Pd5 121.0(7) . .
C35 O14 Pd5 126.4(7) . .
C31 O11 Pd5 125.8(6) . .
C7 O1 Pd1 125.7(7) . .
C11 O5 Pd2 121.0(7) . .
C9 O3 Pd2 122.4(7) . .
C19 O6 Pd3 124.2(7) . .
C33 O13 Pd6 125.6(7) . .
C21 O8 Pd4 121.8(8) . .
C9 O2 Pd1 122.9(7) . .
C23 O9 Pd3 122.0(7) . .
C35 O15 Pd6 119.7(7) . .
C21 O7 Pd3 121.6(7) . .
C23 O10 Pd4 124.6(7) . .
C19 N2 C14 126.9(9) . .
C19 N2 H2 116.5 . .
C14 N2 H2 116.5 . .
C31 N3 C26 128.1(9) . .
C31 N3 H3 116.0 . .
C26 N3 H3 116.0 . .
C7 N1 C2 124.9(10) . .
C7 N1 H1 117.6 . .
C2 N1 H1 117.6 . .
C15 C14 C13 121.4(9) . .
C15 C14 N2 116.3(9) . .
C13 C14 N2 122.3(9) . .
O1 C7 N1 125.1(11) . .
O1 C7 C8 118.4(10) . .
N1 C7 C8 116.5(10) . .
N3 C26 C27 115.8(9) . .
N3 C26 C25 123.4(9) . .
C27 C26 C25 120.7(9) . .
C2 C1 C6 118.1(10) . .
C2 C1 Pd1 121.2(8) . .
C6 C1 Pd1 120.7(9) . .
O11 C31 N3 122.6(9) . .
O11 C31 C32 120.0(9) . .
N3 C31 C32 117.4(9) . .
C30 C25 C26 117.8(10) . .
C30 C25 Pd5 121.5(8) . .
C26 C25 Pd5 120.6(7) . .
O12 C33 O13 130.8(10) . .
O12 C33 C34 115.5(9) . .
O13 C33 C34 113.7(10) . .
O4 C11 O5 130.2(10) . .
O4 C11 C12 117.7(10) . .
O5 C11 C12 112.1(10) . .
C18 C13 C14 117.3(10) . .
C18 C13 Pd3 122.4(8) . .
C14 C13 Pd3 120.3(7) . .
O14 C35 O15 130.2(11) . .
O14 C35 C36 117.0(11) . .
O15 C35 C36 112.7(10) . .
O2 C9 O3 131.4(10) . .
O2 C9 C10 115.6(10) . .
O3 C9 C10 112.6(10) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O6 C19 N2 123.2(10) . .
O6 C19 C20 119.1(10) . .
N2 C19 C20 117.6(10) . .
F13 C34 F15 111.6(12) . .
F13 C34 F14 106.4(11) . .
F15 C34 F14 106.0(11) . .
F13 C34 C33 112.9(10) . .
F15 C34 C33 110.7(10) . .
F14 C34 C33 108.9(10) . .
O7 C21 O8 133.2(11) . .
O7 C21 C22 113.8(12) . .
O8 C21 C22 112.9(13) . .
O10 C23 O9 128.6(10) . .
O10 C23 C24 114.9(11) . .
O9 C23 C24 116.6(11) . .
C17 C16 C15 121.7(11) . .
C17 C16 Br2 119.3(9) . .
C15 C16 Br2 119.0(9) . .
F1 C10 F3 108.7(12) . .
F1 C10 F2 105.6(11) . .
F3 C10 F2 108.3(11) . .
F1 C10 C9 111.8(11) . .
F3 C10 C9 109.5(10) . .
F2 C10 C9 112.7(11) . .
C16 C15 C14 119.0(11) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
F4A C12 F6A 115.7(16) . .
F6 C12 F5 110.6(15) . .
F4A C12 F5A 103.8(17) . .
F6A C12 F5A 101.7(16) . .
F6 C12 F4 107.1(15) . .
F5 C12 F4 103.2(16) . .
F4A C12 C11 112.6(12) . .
F6 C12 C11 115.4(13) . .
F6A C12 C11 113.3(13) . .
F5 C12 C11 110.9(12) . .
F5A C12 C11 108.5(12) . .
F4 C12 C11 108.7(11) . .
C13 C18 C17 122.0(11) . .
C13 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C25 C30 C29 121.6(11) . .
C25 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C1 C2 C3 120.5(11) . .
C1 C2 N1 125.1(10) . .
C3 C2 N1 114.4(11) . .
C28 C27 C26 118.7(11) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C5 C6 C1 120.5(13) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
F12 C24 F10 108.7(14) . .
F12 C24 F11 107.4(13) . .
F10 C24 F11 103.9(12) . .
F12 C24 C23 110.9(11) . .
F10 C24 C23 113.3(12) . .
F11 C24 C23 112.3(13) . .
C29 C28 C27 121.3(12) . .
C29 C28 Br3 119.7(9) . .
C27 C28 Br3 118.9(10) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C17 C18 118.6(11) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C28 C29 C30 119.8(11) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C4 C3 C2 117.8(13) . .
C4 C3 H3A 121.1 . .
C2 C3 H3A 121.1 . .
C5 C4 C3 122.0(13) . .
C5 C4 Br1 121.3(11) . .
C3 C4 Br1 116.6(12) . .
C4 C5 C6 120.9(13) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
F16 C36 F18 107.5(15) . .
F16 C36 F17 108.1(13) . .
F18 C36 F17 107.6(15) . .
F16 C36 C35 111.4(14) . .
F18 C36 C35 112.4(12) . .
F17 C36 C35 109.5(13) . .
F7 C22 F9 114.8(17) . .
F7 C22 F8 101.7(18) . .
F9 C22 F8 98.7(17) . .
F7 C22 C21 116.6(17) . .
F9 C22 C21 114.4(15) . .
F8 C22 C21 107.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd5 C25 1.941(10) .
Pd5 O11 1.974(7) .
Pd5 O12 2.047(7) .
Pd5 O14 2.179(7) .
Pd5 Pd6 2.9180(8) .
Pd2 O3 1.994(7) .
Pd2 O3 1.994(7) 2_565
Pd2 O5 2.003(7) 2_565
Pd2 O5 2.003(7) .
Pd2 Pd1 2.8803(8) 2_565
Pd2 Pd1 2.8803(8) .
Pd1 C1 1.953(10) .
Pd1 O1 1.995(7) .
Pd1 O2 2.067(7) .
Pd1 O4 2.205(7) .
Pd6 O15 1.999(9) .
Pd6 O15 1.999(9) 2_466
Pd6 O13 2.003(7) 2_466
Pd6 O13 2.003(7) .
Pd6 Pd5 2.9179(8) 2_466
Pd4 O10 2.005(8) 2_776
Pd4 O10 2.005(8) .
Pd4 O8 2.023(7) 2_776
Pd4 O8 2.023(7) .
Pd4 Pd3 2.9023(9) .
Pd4 Pd3 2.9024(9) 2_776
Pd3 C13 1.946(10) .
Pd3 O6 1.981(8) .
Pd3 O7 2.060(8) .
Pd3 O9 2.176(7) .
Br2 C16 1.910(12) .
Br3 C28 1.887(13) .
Br1 C4 1.926(13) .
O4 C11 1.219(13) .
O12 C33 1.242(13) .
O14 C35 1.226(13) .
O11 C31 1.258(12) .
O1 C7 1.243(13) .
O5 C11 1.285(13) .
O3 C9 1.257(13) .
O6 C19 1.260(13) .
O13 C33 1.250(13) .
O8 C21 1.265(14) .
O2 C9 1.231(13) .
O9 C23 1.270(13) .
O15 C35 1.261(14) .
F13 C34 1.296(15) .
O7 C21 1.210(15) .
F14 C34 1.342(16) .
O10 C23 1.235(14) .
F15 C34 1.303(16) .
F2 C10 1.312(15) .
F3 C10 1.316(16) .
F1 C10 1.312(16) .
N2 C19 1.323(14) .
N2 C14 1.432(12) .
N2 H2 0.8800 .
N3 C31 1.348(13) .
N3 C26 1.403(13) .
N3 H3 0.8800 .
N1 C7 1.329(14) .
N1 C2 1.437(15) .
N1 H1 0.8800 .
F12 C24 1.298(16) .
F18 C36 1.305(18) .
F11 C24 1.308(18) .
F17 C36 1.37(2) .
C14 C15 1.369(15) .
C14 C13 1.415(14) .
C7 C8 1.497(16) .
F10 C24 1.303(18) .
F16 C36 1.30(2) .
C26 C27 1.402(15) .
C26 C25 1.409(14) .
C1 C2 1.362(17) .
C1 C6 1.391(15) .
C31 C32 1.492(14) .
C25 C30 1.383(14) .
C33 C34 1.551(14) .
C11 C12 1.531(15) .
C13 C18 1.371(15) .
C35 C36 1.556(18) .
C9 C10 1.542(16) .
F9 C22 1.28(2) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C19 C20 1.480(15) .
C21 C22 1.527(19) .
C23 C24 1.515(16) .
C16 C17 1.367(18) .
C16 C15 1.374(16) .
C15 H15 0.9500 .
C12 F4A 1.26(2) .
C12 F6 1.30(2) .
C12 F6A 1.309(16) .
C12 F5 1.32(2) .
C12 F5A 1.332(16) .
C12 F4 1.354(15) .
C18 C17 1.391(17) .
C18 H18 0.9500 .
C30 C29 1.392(17) .
C30 H30 0.9500 .
C2 C3 1.412(15) .
C27 C28 1.391(16) .
C27 H27 0.9500 .
F8 C22 1.39(3) .
C6 C5 1.358(18) .
C6 H6 0.9500 .
C28 C29 1.356(19) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C17 H17 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C29 H29 0.9500 .
F7 C22 1.22(2) .
C3 C4 1.369(19) .
C3 H3A 0.9500 .
C4 C5 1.31(2) .
C5 H5 0.9500 .
