#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:46:25 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704034.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_7704034
loop_
_publ_author_name
'Sarada, Ganguri'
'Kim, Ahreum'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Diverse anion exchange of pliable
 [X₂@Pd₃L₄]⁴⁺ double cages: a
 molecular ruler for recognition of polyatomic anions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6190
_journal_paper_doi               10.1039/d0dt01027h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C184 H188 F60 N26 O40 P10 Pd6'
_chemical_formula_weight         5491.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.52(3)
_cell_angle_beta                 106.07(3)
_cell_angle_gamma                90.14(3)
_cell_formula_units_Z            1
_cell_length_a                   14.451(3)
_cell_length_b                   19.150(4)
_cell_length_c                   23.820(5)
_cell_measurement_reflns_used    91101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     6289(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40287
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        27.999
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.477
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1502
_refine_ls_number_reflns         20324
_refine_ls_number_restraints     1132
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0851P)²+14.0357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18571
_reflns_number_total             20324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01027h2.cif
_cod_data_source_block           NO3_PF65
_cod_depositor_comments
'Adding full bibliography for 7704033--7704041.cif.'
_cod_original_cell_volume        6289(2)
_cod_database_code               7704034
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.968
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
Pd01 Pd 0.70887(2) 0.36281(2) 0.36200(2) 0.02309(8) Uani 1 1 d . . . . .
F1 F 0.0479(2) 0.4082(2) 0.05282(16) 0.0898(11) Uani 1 1 d . U . . .
P1 P 0.78935(7) 0.31448(5) 0.55088(4) 0.0344(2) Uani 1 1 d . U . . .
O1 O 0.5008(2) 0.56074(14) 0.24894(11) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.3810(3) 0.4507(2) -0.03855(18) 0.0411(9) Uani 1 1 d . U . . .
H1 H 0.359852 0.472269 -0.073702 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4464(2) 0.35273(17) 0.00933(14) 0.0335(7) Uani 1 1 d . . . . .
Pd02 Pd 0.87159(2) 0.26219(2) 0.75484(2) 0.03186(9) Uani 1 1 d . . . . .
F2 F 0.8347(4) 0.2956(3) 0.61502(17) 0.1264(17) Uani 1 1 d . U . . .
P2 P 1.000000 0.000000 1.000000 0.0976(10) Uani 1 2 d S U P . .
O2 O 0.4566(3) 0.64320(18) 0.30990(13) 0.0593(10) Uani 1 1 d . . . . .
C2 C 0.3779(3) 0.4863(2) 0.01457(18) 0.0393(9) Uani 1 1 d . U . . .
H2 H 0.353863 0.532379 0.016020 0.047 Uiso 1 1 calc R U . . .
N2 N 0.6520(2) 0.45649(15) 0.38457(12) 0.0237(6) Uani 1 1 d . . . . .
Pd03 Pd 0.49990(2) 0.25527(2) 0.00431(2) 0.03610(9) Uani 1 1 d . . . . .
F3 F 0.7401(2) 0.23847(15) 0.53119(18) 0.0778(10) Uani 1 1 d . U . . .
P3 P 0.11240(9) 0.38889(7) 0.01070(5) 0.0461(3) Uani 1 1 d . U . . .
O3 O 0.5756(4) 0.6223(2) 0.52664(14) 0.0996(19) Uani 1 1 d . . . . .
C3 C 0.4099(3) 0.4548(2) 0.06601(17) 0.0351(8) Uani 1 1 d . U . . .
N3 N 0.8346(2) 0.35985(17) 0.78063(13) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.7328(3) 0.3369(2) -0.04805(18) 0.0416(9) Uani 1 1 d . U . . .
H4 H 0.745033 0.341337 -0.084679 0.050 Uiso 1 1 calc R U . . .
O4 O 0.6452(2) 0.52346(14) 0.55292(11) 0.0388(7) Uani 1 1 d . . . . .
F4 F 0.7474(3) 0.3339(2) 0.48587(14) 0.0884(11) Uani 1 1 d . U . . .
P4 P 1.05431(19) 0.28159(14) 0.27750(18) 0.1380(11) Uani 1 1 d . U . . .
N4 N 0.3691(2) 0.21300(18) -0.00004(17) 0.0423(8) Uani 1 1 d . . . . .
O5 O 0.3726(3) 0.3512(2) 0.18928(17) 0.0803(13) Uani 1 1 d . . . . .
N5 N 0.5740(2) 0.31865(15) 0.34432(13) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.4432(3) 0.3875(2) 0.06102(17) 0.0339(8) Uani 1 1 d . U . . .
H5 H 0.464701 0.364810 0.095566 0.041 Uiso 1 1 calc R U . . .
F5 F 0.8386(2) 0.39037(16) 0.56906(17) 0.0778(10) Uani 1 1 d . U . . .
C6 C 0.4150(3) 0.3836(2) -0.04011(17) 0.0386(9) Uani 1 1 d . U . . .
H6 H 0.416387 0.358804 -0.076722 0.046 Uiso 1 1 calc R U . . .
F6 F 0.6962(2) 0.34194(16) 0.56635(17) 0.0780(10) Uani 1 1 d . U . . .
O6 O 0.2808(2) 0.26450(18) 0.20062(13) 0.0517(8) Uani 1 1 d . . . . .
N6 N 0.7335(2) 0.22570(19) 0.73887(16) 0.0423(8) Uani 1 1 d . . . . .
F7 F 0.8820(2) 0.28723(17) 0.53377(18) 0.0806(10) Uani 1 1 d . U . . .
O7 O 0.3403(3) 0.1943(4) 0.4031(2) 0.121(2) Uani 1 1 d . . . . .
C7 C 0.4064(3) 0.4912(2) 0.12495(18) 0.0393(9) Uani 1 1 d . U . . .
H7A H 0.427664 0.458421 0.154931 0.047 Uiso 1 1 calc R U . . .
H7AB H 0.338902 0.502711 0.122924 0.047 Uiso 1 1 calc R U . . .
N7 N 0.5503(3) 0.15642(19) -0.00477(17) 0.0431(8) Uani 1 1 d . . . . .
C8 C 0.4691(3) 0.5584(2) 0.14444(16) 0.0344(8) Uani 1 1 d . U . . .
H8A H 0.537590 0.546147 0.151501 0.041 Uiso 1 1 calc R U . . .
H8AB H 0.453682 0.588626 0.112224 0.041 Uiso 1 1 calc R U . . .
N8 N 0.7599(2) 0.26970(16) 0.33549(14) 0.0301(7) Uani 1 1 d . . . . .
O8 O 0.4846(2) 0.2229(2) 0.46526(14) 0.0595(9) Uani 1 1 d . . . . .
F8 F 0.9933(3) 0.0497(3) 0.9482(3) 0.1463(19) Uani 1 1 d . U . . .
O9 O 0.7732(4) 0.2235(2) 0.16193(16) 0.0796(13) Uani 1 1 d . . . . .
F9 F 1.0140(3) 0.0656(2) 1.0487(3) 0.149(2) Uani 1 1 d . U . . .
C9 C 0.4561(3) 0.5996(2) 0.19955(16) 0.0362(9) Uani 1 1 d . U . . .
H9A H 0.487034 0.647093 0.205569 0.043 Uiso 1 1 calc R U . . .
H9AB H 0.386641 0.604861 0.196147 0.043 Uiso 1 1 calc R U . . .
N9 N 0.9124(3) 0.16488(18) 0.73120(16) 0.0414(8) Uani 1 1 d . . . . .
N10 N 0.6293(2) 0.29833(17) 0.00514(15) 0.0356(7) Uani 1 1 d . . . . .
F10 F 1.1126(3) -0.00216(19) 1.0122(3) 0.1137(16) Uani 1 1 d . U . . .
O10 O 0.8240(3) 0.11703(16) 0.18278(14) 0.0539(9) Uani 1 1 d . . . . .
C10 C 0.4987(3) 0.5914(2) 0.30144(16) 0.0366(9) Uani 1 1 d . U . . .
N11 N 0.8442(2) 0.40554(16) 0.37568(13) 0.0256(6) Uani 1 1 d . . . . .
F11 F 1.0858(11) 0.3127(6) 0.3380(5) 0.322(5) Uani 1 1 d . U . . .
O11 O 0.8954(5) 0.0517(3) 0.37989(19) 0.129(3) Uani 1 1 d . . . . .
C11 C 0.6045(2) 0.49250(19) 0.34012(15) 0.0275(7) Uani 1 1 d . U . . .
H11 H 0.605724 0.476646 0.301067 0.033 Uiso 1 1 calc R U . . .
N12 N 1.0097(2) 0.29838(17) 0.77187(13) 0.0327(7) Uani 1 1 d . . . . .
F12 F 1.0311(7) 0.2110(5) 0.2965(5) 0.241(3) Uani 1 1 d . U . . .
O12 O 0.8664(4) 0.1273(2) 0.45061(16) 0.0948(17) Uani 1 1 d . . . . .
C12 C 0.5544(3) 0.5517(2) 0.35022(16) 0.0314(8) Uani 1 1 d . U . . .
C13 C 0.5546(3) 0.5754(2) 0.40736(16) 0.0355(8) Uani 1 1 d . U . . .
H13 H 0.521548 0.616545 0.415377 0.043 Uiso 1 1 calc R U . . .
O13 O 0.91670(18) 0.46528(15) 0.23253(11) 0.0363(6) Uani 1 1 d . . . . .
F13 F 1.0142(8) 0.2392(6) 0.2135(5) 0.262(4) Uani 1 1 d . U . . .
O14 O 1.0531(2) 0.5193(2) 0.29013(13) 0.0557(9) Uani 1 1 d . . . . .
N14 N 0.6626(2) 0.44109(19) 0.19888(14) 0.0350(8) Uani 1 1 d . . . . .
F14 F 1.0766(6) 0.3497(4) 0.2572(6) 0.260(4) Uani 1 1 d . U . . .
C14 C 0.6035(3) 0.5385(2) 0.45276(16) 0.0317(8) Uani 1 1 d . U . . .
C15 C 0.6511(2) 0.47854(19) 0.43998(15) 0.0278(7) Uani 1 1 d . U . . .
H15 H 0.683662 0.452670 0.470937 0.033 Uiso 1 1 calc R U . . .
O15 O 1.1637(2) 0.4535(2) 0.49516(15) 0.0719(12) Uani 1 1 d . . . . .
F15 F 1.1526(4) 0.2542(4) 0.2788(5) 0.219(3) Uani 1 1 d . U . . .
C17 C 0.6571(3) 0.5502(2) 0.61403(16) 0.0408(10) Uani 1 1 d . U . . .
H17A H 0.593766 0.561835 0.620378 0.049 Uiso 1 1 calc R U . . .
H17B H 0.699037 0.593376 0.624895 0.049 Uiso 1 1 calc R U . . .
F17 F 0.1046(3) 0.30934(19) 0.02155(19) 0.1133(15) Uani 1 1 d . U . . .
C16 C 0.6059(3) 0.5666(2) 0.51447(17) 0.0417(10) Uani 1 1 d . U . . .
O16 O 1.05934(18) 0.39756(15) 0.52916(11) 0.0370(6) Uani 1 1 d . . . . .
F16 F 0.9502(5) 0.3095(4) 0.2655(5) 0.233(4) Uani 1 1 d . U . . .
F19 F 0.1240(3) 0.46762(19) 0.00179(16) 0.0967(12) Uani 1 1 d . U . . .
C19 C 0.7186(3) 0.5206(2) 0.71591(16) 0.0381(9) Uani 1 1 d . U . . .
H19A H 0.757356 0.565235 0.724592 0.046 Uiso 1 1 calc R U . . .
H19B H 0.655291 0.531443 0.722649 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7023(3) 0.4938(2) 0.65117(16) 0.0353(8) Uani 1 1 d . U . . .
H18A H 0.764543 0.481205 0.643614 0.042 Uiso 1 1 calc R U . . .
H18B H 0.659411 0.451104 0.640712 0.042 Uiso 1 1 calc R U . . .
F18 F 0.2039(2) 0.40138(17) 0.06674(12) 0.0626(7) Uani 1 1 d . U . . .
C20 C 0.7877(3) 0.4027(2) 0.74197(16) 0.0318(8) Uani 1 1 d . U . . .
H20 H 0.767149 0.385210 0.701369 0.038 Uiso 1 1 calc R U . . .
F20 F 0.0202(3) 0.37658(19) -0.04411(14) 0.0862(11) Uani 1 1 d . U . . .
O20 O 0.6545(2) 0.39098(16) 0.22789(13) 0.0457(7) Uani 1 1 d . . . . .
C21 C 0.7684(3) 0.4712(2) 0.75910(16) 0.0308(8) Uani 1 1 d . U . . .
O21 O 0.6382(2) 0.43169(18) 0.14443(12) 0.0489(8) Uani 1 1 d . . . . .
F21 F 0.1781(4) 0.3640(3) -0.02864(19) 0.1405(19) Uani 1 1 d . U . . .
C23 C 0.8473(3) 0.4514(2) 0.85865(16) 0.0352(8) Uani 1 1 d . U . . .
H23 H 0.868193 0.467493 0.899508 0.042 Uiso 1 1 calc R U . . .
O23 O 0.5559(4) 0.2682(3) 0.1432(2) 0.0984(15) Uani 1 1 d . . . . .
C22 C 0.8000(3) 0.4956(2) 0.81895(16) 0.0330(8) Uani 1 1 d . U . . .
H22 H 0.788942 0.542582 0.832387 0.040 Uiso 1 1 calc R U . . .
O22 O 0.6954(2) 0.49879(16) 0.22632(13) 0.0457(7) Uani 1 1 d . . . . .
C24 C 0.8638(3) 0.3839(2) 0.83845(16) 0.0340(8) Uani 1 1 d . U . . .
H24 H 0.896335 0.353407 0.865745 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3031(3) 0.2013(2) -0.0524(2) 0.0477(10) Uani 1 1 d . U . . .
H25 H 0.318222 0.213277 -0.086579 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2139(3) 0.1721(3) -0.0573(2) 0.0526(11) Uani 1 1 d . U . . .
H26 H 0.167685 0.164088 -0.094712 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2598(3) 0.1657(2) 0.0462(2) 0.0462(10) Uani 1 1 d . U . . .
C27 C 0.1916(3) 0.1546(2) -0.0084(2) 0.0506(10) Uani 1 1 d . U . . .
H27 H 0.129697 0.134910 -0.011709 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3480(3) 0.1961(2) 0.0484(2) 0.0430(10) Uani 1 1 d . U . . .
H29 H 0.395123 0.205231 0.085393 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2373(4) 0.1471(3) 0.1010(2) 0.0537(11) Uani 1 1 d . U . . .
H30A H 0.297891 0.148281 0.133169 0.064 Uiso 1 1 calc R U . . .
H30B H 0.209263 0.098553 0.093427 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2098(3) 0.2702(3) 0.1441(2) 0.0492(10) Uani 1 1 d . U . . .
H32A H 0.241266 0.288315 0.116436 0.059 Uiso 1 1 calc R U . . .
H32B H 0.159062 0.302722 0.149627 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1667(3) 0.1974(3) 0.1205(2) 0.0514(11) Uani 1 1 d . U . . .
H31A H 0.109735 0.200857 0.086525 0.062 Uiso 1 1 calc R U . . .
H31B H 0.144396 0.177594 0.151268 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3564(3) 0.3071(2) 0.21689(17) 0.0353(8) Uani 1 1 d . U . . .
C34 C 0.5122(3) 0.32399(19) 0.29165(16) 0.0301(8) Uani 1 1 d . U . . .
H34 H 0.533290 0.347318 0.264044 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4192(3) 0.2969(2) 0.27613(16) 0.0305(8) Uani 1 1 d . U . . .
C36 C 0.3886(3) 0.2625(2) 0.31629(17) 0.0354(8) Uani 1 1 d . U . . .
H36 H 0.325036 0.242680 0.306505 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4526(3) 0.2576(2) 0.37104(18) 0.0395(9) Uani 1 1 d . U . . .
C39 C 0.4191(4) 0.2213(3) 0.4142(2) 0.0636(14) Uani 1 1 d . U . . .
C38 C 0.5448(3) 0.2862(2) 0.38377(17) 0.0328(8) Uani 1 1 d . U . . .
H38 H 0.588619 0.282747 0.421255 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4533(4) 0.1954(4) 0.5117(3) 0.089(2) Uani 1 1 d . U . . .
H40A H 0.437563 0.144344 0.501365 0.107 Uiso 1 1 calc R U . . .
H40B H 0.394899 0.219210 0.516622 0.107 Uiso 1 1 calc R U . . .
C41 C 0.5350(4) 0.2082(3) 0.5690(2) 0.0650(14) Uani 1 1 d . U . . .
H41A H 0.593631 0.185337 0.563353 0.078 Uiso 1 1 calc R U . . .
H41B H 0.549842 0.259361 0.579211 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5077(5) 0.1799(5) 0.6178(3) 0.100(2) Uani 1 1 d . U . . .
H42A H 0.447102 0.201718 0.621049 0.119 Uiso 1 1 calc R U . . .
H42B H 0.493266 0.128821 0.606422 0.119 Uiso 1 1 calc R U . . .
C43 C 0.6720(4) 0.2164(3) 0.6861(2) 0.0565(12) Uani 1 1 d . U . . .
H43 H 0.691841 0.228339 0.653444 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5774(4) 0.1894(3) 0.6767(3) 0.0652(13) Uani 1 1 d . U . . .
C45 C 0.5504(4) 0.1767(4) 0.7237(3) 0.0786(16) Uani 1 1 d . U . . .
H45 H 0.487708 0.157158 0.718622 0.094 Uiso 1 1 calc R U . . .
C46 C 0.6103(5) 0.1909(5) 0.7782(3) 0.0958(19) Uani 1 1 d . U . . .
H46 H 0.589139 0.184931 0.811723 0.115 Uiso 1 1 calc R U . . .
C47 C 0.7030(4) 0.2144(4) 0.7843(3) 0.0822(18) Uani 1 1 d . U . . .
H47 H 0.746449 0.222709 0.822657 0.099 Uiso 1 1 calc R U . . .
C48 C 0.5371(3) 0.1229(3) -0.0590(2) 0.0535(11) Uani 1 1 d . U . . .
H48 H 0.505834 0.145931 -0.092118 0.064 Uiso 1 1 calc R U . . .
C49 C 0.5679(4) 0.0558(3) -0.0676(3) 0.0627(13) Uani 1 1 d . U . . .
H49 H 0.557229 0.032443 -0.106337 0.075 Uiso 1 1 calc R U . . .
C50 C 0.6144(4) 0.0225(3) -0.0200(3) 0.0614(12) Uani 1 1 d . U . . .
H50 H 0.636947 -0.023567 -0.025821 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6284(4) 0.0563(2) 0.0370(2) 0.0540(11) Uani 1 1 d . U . . .
C52 C 0.5946(3) 0.1240(2) 0.0418(2) 0.0471(10) Uani 1 1 d . U . . .
H52 H 0.603375 0.148474 0.080055 0.056 Uiso 1 1 calc R U . . .
C53 C 0.6782(4) 0.0210(3) 0.0901(3) 0.0645(13) Uani 1 1 d . U . . .
H53A H 0.655321 -0.028774 0.083752 0.077 Uiso 1 1 calc R U . . .
H53B H 0.660451 0.044136 0.124803 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7884(4) 0.0241(3) 0.1028(2) 0.0603(12) Uani 1 1 d . U . . .
H54A H 0.816159 -0.007263 0.133079 0.072 Uiso 1 1 calc R U . . .
H54B H 0.805483 0.005975 0.066549 0.072 Uiso 1 1 calc R U . . .
C55 C 0.8330(4) 0.0968(3) 0.1239(2) 0.0555(12) Uani 1 1 d . U . . .
H55A H 0.901848 0.097164 0.124564 0.067 Uiso 1 1 calc R U . . .
H55B H 0.799693 0.130478 0.097074 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7966(3) 0.1813(2) 0.1957(2) 0.0450(10) Uani 1 1 d . U . . .
C57 C 0.7613(3) 0.2554(2) 0.27915(18) 0.0363(9) Uani 1 1 d . U . . .
H57 H 0.737051 0.288659 0.252484 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7971(3) 0.1935(2) 0.25896(18) 0.0389(9) Uani 1 1 d . U . . .
C59 C 0.8309(4) 0.1457(2) 0.2974(2) 0.0506(11) Uani 1 1 d . U . . .
H59 H 0.855403 0.102736 0.284493 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8295(4) 0.1603(3) 0.3556(2) 0.0542(11) Uani 1 1 d . U . . .
C61 C 0.7932(3) 0.2230(2) 0.37332(19) 0.0431(10) Uani 1 1 d . U . . .
H61 H 0.791949 0.233180 0.413066 0.052 Uiso 1 1 calc R U . . .
C62 C 0.8664(5) 0.1065(3) 0.3956(2) 0.0787(18) Uani 1 1 d . U . . .
C63 C 0.9044(7) 0.0770(4) 0.4919(3) 0.104(2) Uani 1 1 d . U . . .
H63A H 0.971831 0.066776 0.492562 0.125 Uiso 1 1 calc R U . . .
H63B H 0.865493 0.032408 0.480117 0.125 Uiso 1 1 calc R U . . .
C64 C 0.9002(6) 0.1089(3) 0.5518(2) 0.095(2) Uani 1 1 d . U . . .
H64A H 0.832802 0.119298 0.551007 0.114 Uiso 1 1 calc R U . . .
H64B H 0.939221 0.153472 0.563520 0.114 Uiso 1 1 calc R U . . .
C65 C 0.9392(6) 0.0571(4) 0.5950(3) 0.099(2) Uani 1 1 d . U . . .
H65A H 0.900607 0.012505 0.581234 0.119 Uiso 1 1 calc R U . . .
H65B H 1.006122 0.047067 0.594257 0.119 Uiso 1 1 calc R U . . .
C66 C 0.9090(4) 0.1444(3) 0.6754(2) 0.0597(13) Uani 1 1 d . U . . .
H66 H 0.884444 0.175567 0.646876 0.072 Uiso 1 1 calc R U . . .
C67 C 0.9398(5) 0.0793(3) 0.6573(2) 0.0743(15) Uani 1 1 d . U . . .
C68 C 0.9718(5) 0.0341(3) 0.7000(3) 0.0714(15) Uani 1 1 d . U . . .
H68 H 0.991408 -0.011666 0.689240 0.086 Uiso 1 1 calc R U . . .
C69 C 0.9750(4) 0.0551(3) 0.7568(3) 0.0682(14) Uani 1 1 d . U . . .
H69 H 0.997788 0.024577 0.786071 0.082 Uiso 1 1 calc R U . . .
C70 C 0.9450(4) 0.1212(3) 0.7717(2) 0.0551(12) Uani 1 1 d . U . . .
H70 H 0.947530 0.135947 0.811526 0.066 Uiso 1 1 calc R U . . .
C71 C 0.6476(3) 0.3048(2) -0.04659(18) 0.0389(9) Uani 1 1 d . U . . .
H71 H 0.601621 0.287115 -0.082385 0.047 Uiso 1 1 calc R U . . .
C72 C 0.7999(3) 0.3623(2) 0.00402(18) 0.0399(9) Uani 1 1 d . U . . .
H72 H 0.858153 0.384880 0.003325 0.048 Uiso 1 1 calc R U . . .
C73 C 0.7817(3) 0.3547(2) 0.05770(18) 0.0373(8) Uani 1 1 d . U . . .
C74 C 0.6950(3) 0.3224(2) 0.05579(17) 0.0352(8) Uani 1 1 d . U . . .
H74 H 0.681285 0.316961 0.091850 0.042 Uiso 1 1 calc R U . . .
C75 C 0.8531(3) 0.3797(2) 0.11514(18) 0.0415(9) Uani 1 1 d . U . . .
H75A H 0.916880 0.361065 0.114992 0.050 Uiso 1 1 calc R U . . .
H75B H 0.833361 0.360748 0.147216 0.050 Uiso 1 1 calc R U . . .
C76 C 0.8622(3) 0.4600(2) 0.12756(17) 0.0384(9) Uani 1 1 d . U . . .
H76A H 0.873893 0.479098 0.093117 0.046 Uiso 1 1 calc R U . . .
H76B H 0.800401 0.478057 0.132359 0.046 Uiso 1 1 calc R U . . .
C77 C 0.9414(3) 0.4863(2) 0.18120(17) 0.0384(9) Uani 1 1 d . U . . .
H77A H 1.003171 0.466050 0.178525 0.046 Uiso 1 1 calc R U . . .
H77B H 0.948417 0.538198 0.184625 0.046 Uiso 1 1 calc R U . . .
C78 C 0.9815(3) 0.4839(2) 0.28354(17) 0.0367(9) Uani 1 1 d . U . . .
C79 C 0.8654(3) 0.4302(2) 0.32979(16) 0.0301(8) Uani 1 1 d . U . . .
H79 H 0.816698 0.429182 0.293491 0.036 Uiso 1 1 calc R U . . .
C80 C 0.9560(3) 0.4569(2) 0.33426(17) 0.0332(8) Uani 1 1 d . U . . .
C81 C 1.0267(3) 0.4584(2) 0.38691(17) 0.0364(8) Uani 1 1 d . U . . .
H81 H 1.089066 0.478110 0.391307 0.044 Uiso 1 1 calc R U . . .
C82 C 1.0051(3) 0.4306(2) 0.43371(17) 0.0349(8) Uani 1 1 d . U . . .
C83 C 0.9134(3) 0.40514(19) 0.42686(16) 0.0295(8) Uani 1 1 d . U . . .
H83 H 0.898406 0.386857 0.458862 0.035 Uiso 1 1 calc R U . . .
C84 C 1.0849(3) 0.4296(2) 0.48903(18) 0.0401(9) Uani 1 1 d . U . . .
C85 C 1.1352(3) 0.3946(2) 0.58392(17) 0.0390(9) Uani 1 1 d . U . . .
H85A H 1.162769 0.442470 0.600256 0.047 Uiso 1 1 calc R U . . .
H85B H 1.187554 0.364922 0.576469 0.047 Uiso 1 1 calc R U . . .
C86 C 1.0921(3) 0.3641(2) 0.62684(17) 0.0381(9) Uani 1 1 d . U . . .
H86A H 1.070989 0.314491 0.612386 0.046 Uiso 1 1 calc R U . . .
H86B H 1.035148 0.390728 0.630776 0.046 Uiso 1 1 calc R U . . .
C87 C 1.1673(3) 0.3682(3) 0.68621(18) 0.0427(9) Uani 1 1 d . U . . .
H87A H 1.221516 0.338702 0.681673 0.051 Uiso 1 1 calc R U . . .
H87B H 1.192659 0.417366 0.697547 0.051 Uiso 1 1 calc R U . . .
C88 C 1.0405(3) 0.3190(2) 0.72753(17) 0.0346(8) Uani 1 1 d . U . . .
H88 H 0.997040 0.315331 0.689159 0.042 Uiso 1 1 calc R U . . .
C89 C 1.1328(3) 0.3452(2) 0.73606(17) 0.0365(8) Uani 1 1 d . U . . .
C90 C 1.1952(3) 0.3506(3) 0.79286(18) 0.0438(10) Uani 1 1 d . U . . .
H90 H 1.259386 0.368635 0.800424 0.053 Uiso 1 1 calc R U . . .
C91 C 1.1632(3) 0.3297(3) 0.83790(19) 0.0482(10) Uani 1 1 d . U . . .
H91 H 1.204966 0.333327 0.876773 0.058 Uiso 1 1 calc R U . . .
C92 C 1.0699(3) 0.3033(2) 0.82617(17) 0.0417(9) Uani 1 1 d . U . . .
H92 H 1.048092 0.288350 0.857177 0.050 Uiso 1 1 calc R U . . .
P5 P 0.5238(9) 0.1147(5) 0.2201(5) 0.107(2) Uani 0.485(6) 1 d D U P A -1
F22 F 0.4468(10) 0.1109(8) 0.2625(7) 0.146(3) Uani 0.485(6) 1 d . U P A -1
F23 F 0.5997(9) 0.1247(8) 0.1926(5) 0.128(3) Uani 0.485(6) 1 d . U P A -1
F24 F 0.5815(5) 0.1622(5) 0.2817(4) 0.081(2) Uani 0.485(6) 1 d D U P A -1
F25 F 0.4808(9) 0.1820(5) 0.1975(4) 0.140(3) Uani 0.485(6) 1 d D U P A -1
F26 F 0.4553(10) 0.0659(6) 0.1757(6) 0.157(4) Uani 0.485(6) 1 d D U P A -1
F27 F 0.5601(12) 0.0458(5) 0.2590(7) 0.171(4) Uani 0.485(6) 1 d D U P A -1
P1A P 0.5293(9) 0.1040(5) 0.2326(5) 0.0903(16) Uani 0.515(6) 1 d . U P A -2
F1A F 0.4813(8) 0.0983(6) 0.1522(5) 0.122(3) Uani 0.515(6) 1 d . U P A -2
F2A F 0.4999(9) 0.0271(5) 0.2186(6) 0.132(3) Uani 0.515(6) 1 d . U P A -2
F3A F 0.5788(10) 0.1095(9) 0.2990(6) 0.166(3) Uani 0.515(6) 1 d . U P A -2
F4A F 0.5625(9) 0.1828(6) 0.2364(7) 0.142(3) Uani 0.515(6) 1 d . U P A -2
F5A F 0.4258(8) 0.1348(7) 0.2272(6) 0.123(3) Uani 0.515(6) 1 d . U P A -2
F6A F 0.6247(7) 0.0806(6) 0.2183(6) 0.135(3) Uani 0.515(6) 1 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 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1264 0.1222 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7364 1.2670 '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
_geom_angle_publ_flag
N8 Pd01 N5 90.97(12) . . ?
N8 Pd01 N11 87.46(12) . . ?
N5 Pd01 N11 177.25(11) . . ?
N8 Pd01 N2 176.99(12) . . ?
N5 Pd01 N2 87.31(11) . . ?
N11 Pd01 N2 94.15(11) . . ?
F6 P1 F2 92.0(3) . . ?
F6 P1 F7 178.6(2) . . ?
F2 P1 F7 89.4(3) . . ?
F6 P1 F5 90.65(17) . . ?
F2 P1 F5 90.3(3) . . ?
F7 P1 F5 89.39(18) . . ?
F6 P1 F3 89.93(17) . . ?
F2 P1 F3 90.8(3) . . ?
F7 P1 F3 90.00(17) . . ?
F5 P1 F3 178.7(2) . . ?
F6 P1 F4 89.9(2) . . ?
F2 P1 F4 178.0(3) . . ?
F7 P1 F4 88.8(2) . . ?
F5 P1 F4 88.7(2) . . ?
F3 P1 F4 90.1(2) . . ?
C10 O1 C9 115.2(3) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C6 N1 C5 119.4(3) . . ?
C6 N1 Pd03 119.1(3) . . ?
C5 N1 Pd03 121.5(3) . . ?
N3 Pd02 N9 178.18(14) . . ?
N3 Pd02 N12 89.19(13) . . ?
N9 Pd02 N12 89.44(14) . . ?
N3 Pd02 N6 90.76(14) . . ?
N9 Pd02 N6 90.59(15) . . ?
N12 Pd02 N6 179.26(13) . . ?
F10 P2 F10 180.0 . 2_757 ?
F10 P2 F9 89.2(2) . . ?
F10 P2 F9 90.8(2) 2_757 . ?
F10 P2 F9 90.8(2) . 2_757 ?
F10 P2 F9 89.2(2) 2_757 2_757 ?
F9 P2 F9 180.0 . 2_757 ?
F10 P2 F8 89.2(2) . 2_757 ?
F10 P2 F8 90.8(2) 2_757 2_757 ?
F9 P2 F8 87.7(3) . 2_757 ?
F9 P2 F8 92.3(3) 2_757 2_757 ?
F10 P2 F8 90.8(2) . . ?
F10 P2 F8 89.2(2) 2_757 . ?
F9 P2 F8 92.3(3) . . ?
F9 P2 F8 87.7(3) 2_757 . ?
F8 P2 F8 180.0 2_757 . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C15 N2 C11 119.8(3) . . ?
C15 N2 Pd01 122.6(2) . . ?
C11 N2 Pd01 117.2(2) . . ?
N1 Pd03 N4 89.74(13) . . ?
N1 Pd03 N10 89.78(13) . . ?
N4 Pd03 N10 177.64(14) . . ?
N1 Pd03 N7 177.34(14) . . ?
N4 Pd03 N7 89.49(14) . . ?
N10 Pd03 N7 90.89(13) . . ?
F21 P3 F19 92.7(3) . . ?
F21 P3 F1 175.2(3) . . ?
F19 P3 F1 91.7(2) . . ?
F21 P3 F20 90.7(3) . . ?
F19 P3 F20 92.3(2) . . ?
F1 P3 F20 90.9(2) . . ?
F21 P3 F17 86.8(3) . . ?
F19 P3 F17 177.8(2) . . ?
F1 P3 F17 88.7(3) . . ?
F20 P3 F17 90.0(2) . . ?
F21 P3 F18 90.4(2) . . ?
F19 P3 F18 88.0(2) . . ?
F1 P3 F18 87.96(18) . . ?
F20 P3 F18 178.9(2) . . ?
F17 P3 F18 89.81(19) . . ?
C5 C3 C2 117.2(4) . . ?
C5 C3 C7 120.7(3) . . ?
C2 C3 C7 122.0(4) . . ?
C20 N3 C24 119.4(3) . . ?
C20 N3 Pd02 122.3(3) . . ?
C24 N3 Pd02 118.2(2) . . ?
C72 C4 C71 119.7(4) . . ?
C72 C4 H4 120.1 . . ?
C71 C4 H4 120.1 . . ?
C16 O4 C17 115.4(3) . . ?
F11 P4 F14 90.6(7) . . ?
F11 P4 F15 92.9(7) . . ?
F14 P4 F15 92.3(5) . . ?
F11 P4 F12 90.9(8) . . ?
F14 P4 F12 178.5(7) . . ?
F15 P4 F12 87.3(5) . . ?
F11 P4 F16 95.3(6) . . ?
F14 P4 F16 83.9(5) . . ?
F15 P4 F16 171.0(7) . . ?
F12 P4 F16 96.3(5) . . ?
F11 P4 F13 172.9(8) . . ?
F14 P4 F13 96.4(7) . . ?
F15 P4 F13 88.2(5) . . ?
F12 P4 F13 82.1(6) . . ?
F16 P4 F13 84.1(6) . . ?
C25 N4 C29 119.8(4) . . ?
C25 N4 Pd03 118.9(3) . . ?
C29 N4 Pd03 121.3(3) . . ?
C34 N5 C38 119.4(3) . . ?
C34 N5 Pd01 118.1(2) . . ?
C38 N5 Pd01 122.5(3) . . ?
N1 C5 C3 122.7(4) . . ?
N1 C5 H5 118.6 . . ?
C3 C5 H5 118.6 . . ?
N1 C6 C1 121.1(4) . . ?
N1 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C33 O6 C32 118.6(3) . . ?
C47 N6 C43 118.5(5) . . ?
C47 N6 Pd02 117.8(4) . . ?
C43 N6 Pd02 123.6(3) . . ?
C3 C7 C8 113.5(3) . . ?
C3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C3 C7 H7AB 108.9 . . ?
C8 C7 H7AB 108.9 . . ?
H7A C7 H7AB 107.7 . . ?
C52 N7 C48 119.4(4) . . ?
C52 N7 Pd03 121.9(3) . . ?
C48 N7 Pd03 118.7(3) . . ?
C9 C8 C7 113.4(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8AB 108.9 . . ?
C7 C8 H8AB 108.9 . . ?
H8A C8 H8AB 107.7 . . ?
C61 N8 C57 119.6(3) . . ?
C61 N8 Pd01 121.1(3) . . ?
C57 N8 Pd01 119.3(3) . . ?
C39 O8 C40 115.9(4) . . ?
O1 C9 C8 107.5(3) . . ?
O1 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O1 C9 H9AB 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
C66 N9 C70 119.5(4) . . ?
C66 N9 Pd02 120.2(3) . . ?
C70 N9 Pd02 120.3(3) . . ?
C74 N10 C71 119.6(3) . . ?
C74 N10 Pd03 121.5(2) . . ?
C71 N10 Pd03 118.8(3) . . ?
C56 O10 C55 118.5(4) . . ?
O2 C10 O1 125.2(3) . . ?
O2 C10 C12 123.0(3) . . ?
O1 C10 C12 111.8(3) . . ?
C79 N11 C83 119.6(3) . . ?
C79 N11 Pd01 117.6(2) . . ?
C83 N11 Pd01 122.6(2) . . ?
N2 C11 C12 121.6(3) . . ?
N2 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C92 N12 C88 119.7(3) . . ?
C92 N12 Pd02 121.2(3) . . ?
C88 N12 Pd02 119.1(3) . . ?
C62 O12 C63 114.8(4) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C10 122.6(3) . . ?
C13 C12 C10 118.4(3) . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C78 O13 C77 115.0(3) . . ?
O21 N14 O22 121.6(3) . . ?
O21 N14 O20 120.0(4) . . ?
O22 N14 O20 118.4(3) . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 C16 118.3(3) . . ?
C15 C14 C16 122.3(3) . . ?
N2 C15 C14 121.1(3) . . ?
N2 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O4 C17 C18 107.8(3) . . ?
O4 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O3 C16 O4 124.5(4) . . ?
O3 C16 C14 122.8(4) . . ?
O4 C16 C14 112.7(3) . . ?
C84 O16 C85 115.0(3) . . ?
C21 C19 C18 115.8(3) . . ?
C21 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C21 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C17 C18 C19 109.4(3) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N3 C20 C21 122.4(3) . . ?
N3 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 C19 123.0(3) . . ?
C22 C21 C19 119.5(3) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C24 C23 121.4(3) . . ?
N3 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N4 C25 C26 120.7(4) . . ?
N4 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C28 C27 117.3(4) . . ?
C29 C28 C30 121.5(4) . . ?
C27 C28 C30 121.1(4) . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C29 C28 122.2(4) . . ?
N4 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C28 C30 C31 112.4(4) . . ?
C28 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C28 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
O6 C32 C31 107.0(4) . . ?
O6 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
O6 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C32 C31 C30 113.4(4) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O5 C33 O6 124.9(4) . . ?
O5 C33 C35 122.8(4) . . ?
O6 C33 C35 112.2(3) . . ?
N5 C34 C35 122.3(3) . . ?
N5 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 C33 117.7(3) . . ?
C36 C35 C33 123.5(3) . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C39 122.1(4) . . ?
C36 C37 C39 118.6(4) . . ?
O7 C39 O8 124.3(5) . . ?
O7 C39 C37 122.9(5) . . ?
O8 C39 C37 112.8(4) . . ?
N5 C38 C37 121.4(4) . . ?
N5 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O8 C40 C41 108.6(4) . . ?
O8 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O8 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 C40 110.9(5) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C44 C42 C41 118.1(5) . . ?
C44 C42 H42A 107.8 . . ?
C41 C42 H42A 107.8 . . ?
C44 C42 H42B 107.8 . . ?
C41 C42 H42B 107.8 . . ?
H42A C42 H42B 107.1 . . ?
N6 C43 C44 121.8(5) . . ?
N6 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 117.5(5) . . ?
C45 C44 C42 120.3(6) . . ?
C43 C44 C42 122.0(5) . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C47 118.6(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N6 C47 C46 122.2(6) . . ?
N6 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
N7 C48 C49 121.1(5) . . ?
N7 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.1(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 116.5(5) . . ?
C52 C51 C53 122.1(5) . . ?
C50 C51 C53 121.4(4) . . ?
N7 C52 C51 123.1(4) . . ?
N7 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C51 C53 C54 112.6(4) . . ?
C51 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C51 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 113.7(4) . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
O10 C55 C54 108.1(4) . . ?
O10 C55 H55A 110.1 . . ?
C54 C55 H55A 110.1 . . ?
O10 C55 H55B 110.1 . . ?
C54 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O9 C56 O10 125.2(4) . . ?
O9 C56 C58 124.2(4) . . ?
O10 C56 C58 110.6(4) . . ?
N8 C57 C58 121.8(4) . . ?
N8 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C58 C57 118.7(4) . . ?
C59 C58 C56 122.5(4) . . ?
C57 C58 C56 118.8(4) . . ?
C58 C59 C60 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 119.2(4) . . ?
C61 C60 C62 123.2(4) . . ?
C59 C60 C62 117.6(4) . . ?
N8 C61 C60 121.1(4) . . ?
N8 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
O11 C62 O12 124.1(5) . . ?
O11 C62 C60 123.2(5) . . ?
O12 C62 C60 112.7(4) . . ?
O12 C63 C64 107.7(4) . . ?
O12 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
O12 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 C65 108.2(4) . . ?
C63 C64 H64A 110.1 . . ?
C65 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
C65 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
C67 C65 C64 116.1(5) . . ?
C67 C65 H65A 108.3 . . ?
C64 C65 H65A 108.3 . . ?
C67 C65 H65B 108.3 . . ?
C64 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
N9 C66 C67 122.5(4) . . ?
N9 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 117.1(5) . . ?
C66 C67 C65 122.7(5) . . ?
C68 C67 C65 120.2(5) . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 119.4(5) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
N9 C70 C69 121.4(5) . . ?
N9 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
N10 C71 C4 120.7(4) . . ?
N10 C71 H71 119.7 . . ?
C4 C71 H71 119.7 . . ?
C4 C72 C73 119.7(4) . . ?
C4 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 117.4(4) . . ?
C74 C73 C75 120.9(3) . . ?
C72 C73 C75 121.6(4) . . ?
N10 C74 C73 122.9(3) . . ?
N10 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C73 C75 C76 112.7(3) . . ?
C73 C75 H75A 109.0 . . ?
C76 C75 H75A 109.0 . . ?
C73 C75 H75B 109.0 . . ?
C76 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C77 C76 C75 113.7(3) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
O13 C77 C76 108.1(3) . . ?
O13 C77 H77A 110.1 . . ?
C76 C77 H77A 110.1 . . ?
O13 C77 H77B 110.1 . . ?
C76 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
O14 C78 O13 125.0(3) . . ?
O14 C78 C80 122.0(4) . . ?
O13 C78 C80 112.9(3) . . ?
N11 C79 C80 121.5(3) . . ?
N11 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C79 C80 C81 119.3(3) . . ?
C79 C80 C78 122.4(3) . . ?
C81 C80 C78 118.3(3) . . ?
C80 C81 C82 118.9(4) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C83 C82 C81 119.3(4) . . ?
C83 C82 C84 123.3(3) . . ?
C81 C82 C84 117.4(3) . . ?
N11 C83 C82 121.3(3) . . ?
N11 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
O15 C84 O16 124.1(4) . . ?
O15 C84 C82 122.9(4) . . ?
O16 C84 C82 112.9(3) . . ?
O16 C85 C86 108.4(3) . . ?
O16 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O16 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
C85 C86 C87 109.0(3) . . ?
C85 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C89 C87 C86 115.8(3) . . ?
C89 C87 H87A 108.3 . . ?
C86 C87 H87A 108.3 . . ?
C89 C87 H87B 108.3 . . ?
C86 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
N12 C88 C89 122.2(4) . . ?
N12 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C90 117.9(4) . . ?
C88 C89 C87 122.1(4) . . ?
C90 C89 C87 119.9(4) . . ?
C91 C90 C89 119.5(4) . . ?
C91 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
C90 C91 C92 119.6(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
N12 C92 C91 121.1(4) . . ?
N12 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
F23 P5 F26 102.9(10) . . ?
F23 P5 F25 88.1(10) . . ?
F26 P5 F25 96.4(8) . . ?
F23 P5 F24 93.3(9) . . ?
F26 P5 F24 163.4(12) . . ?
F25 P5 F24 88.2(6) . . ?
F23 P5 F27 103.8(10) . . ?
F26 P5 F27 88.2(7) . . ?
F25 P5 F27 166.0(11) . . ?
F24 P5 F27 83.9(7) . . ?
F23 P5 F22 170.5(11) . . ?
F26 P5 F22 86.6(10) . . ?
F25 P5 F22 92.0(9) . . ?
F24 P5 F22 77.2(7) . . ?
F27 P5 F22 75.1(10) . . ?
F2A P1A F3A 101.6(10) . . ?
F2A P1A F6A 85.0(8) . . ?
F3A P1A F6A 91.3(9) . . ?
F2A P1A F4A 170.1(11) . . ?
F3A P1A F4A 86.7(10) . . ?
F6A P1A F4A 89.4(9) . . ?
F2A P1A F5A 98.3(10) . . ?
F3A P1A F5A 105.2(9) . . ?
F6A P1A F5A 162.1(10) . . ?
F4A P1A F5A 84.6(8) . . ?
F2A P1A F1A 80.0(8) . . ?
F3A P1A F1A 174.7(11) . . ?
F6A P1A F1A 83.8(8) . . ?
F4A P1A F1A 91.3(8) . . ?
F5A P1A F1A 79.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N8 2.032(3) . ?
Pd01 N5 2.037(3) . ?
Pd01 N11 2.044(3) . ?
Pd01 N2 2.053(3) . ?
F1 P3 1.564(3) . ?
P1 F6 1.568(3) . ?
P1 F2 1.570(4) . ?
P1 F7 1.577(3) . ?
P1 F5 1.577(3) . ?
P1 F3 1.581(3) . ?
P1 F4 1.586(3) . ?
O1 C10 1.328(4) . ?
O1 C9 1.462(4) . ?
C1 C6 1.377(6) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
N1 C6 1.344(5) . ?
N1 C5 1.344(5) . ?
N1 Pd03 2.026(3) . ?
Pd02 N3 2.021(3) . ?
Pd02 N9 2.022(3) . ?
Pd02 N12 2.027(3) . ?
Pd02 N6 2.031(4) . ?
P2 F10 1.573(4) . ?
P2 F10 1.573(4) 2_757 ?
P2 F9 1.582(5) . ?
P2 F9 1.582(5) 2_757 ?
P2 F8 1.625(6) 2_757 ?
P2 F8 1.625(6) . ?
O2 C10 1.192(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
N2 C15 1.343(4) . ?
N2 C11 1.354(5) . ?
Pd03 N4 2.026(3) . ?
Pd03 N10 2.036(3) . ?
Pd03 N7 2.040(3) . ?
P3 F21 1.549(4) . ?
P3 F19 1.561(4) . ?
P3 F20 1.581(3) . ?
P3 F17 1.583(4) . ?
P3 F18 1.593(3) . ?
O3 C16 1.189(5) . ?
C3 C5 1.381(5) . ?
C3 C7 1.509(5) . ?
N3 C20 1.345(5) . ?
N3 C24 1.349(5) . ?
C4 C72 1.382(6) . ?
C4 C71 1.386(6) . ?
C4 H4 0.9500 . ?
O4 C16 1.316(5) . ?
O4 C17 1.450(4) . ?
P4 F11 1.442(10) . ?
P4 F14 1.505(9) . ?
P4 F15 1.509(6) . ?
P4 F12 1.538(8) . ?
P4 F16 1.559(7) . ?
P4 F13 1.597(10) . ?
N4 C25 1.339(6) . ?
N4 C29 1.346(6) . ?
O5 C33 1.188(5) . ?
N5 C34 1.339(5) . ?
N5 C38 1.341(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O6 C33 1.303(5) . ?
O6 C32 1.464(5) . ?
N6 C47 1.315(7) . ?
N6 C43 1.316(6) . ?
O7 C39 1.198(6) . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
N7 C52 1.339(6) . ?
N7 C48 1.339(6) . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
N8 C61 1.337(5) . ?
N8 C57 1.345(5) . ?
O8 C39 1.316(6) . ?
O8 C40 1.454(6) . ?
O9 C56 1.189(6) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
N9 C66 1.329(6) . ?
N9 C70 1.336(6) . ?
N10 C74 1.344(5) . ?
N10 C71 1.348(5) . ?
O10 C56 1.322(5) . ?
O10 C55 1.453(5) . ?
C10 C12 1.504(5) . ?
N11 C79 1.347(5) . ?
N11 C83 1.347(5) . ?
O11 C62 1.191(6) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
N12 C92 1.337(5) . ?
N12 C88 1.351(5) . ?
O12 C62 1.325(6) . ?
O12 C63 1.455(6) . ?
C12 C13 1.384(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
O13 C78 1.323(5) . ?
O13 C77 1.462(4) . ?
O14 C78 1.198(5) . ?
N14 O21 1.238(4) . ?
N14 O22 1.239(5) . ?
N14 O20 1.268(4) . ?
C14 C15 1.387(5) . ?
C14 C16 1.498(5) . ?
C15 H15 0.9500 . ?
O15 C84 1.190(5) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O16 C84 1.325(5) . ?
O16 C85 1.460(5) . ?
C19 C21 1.512(5) . ?
C19 C18 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C23 C24 1.372(6) . ?
C23 C22 1.380(5) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(7) . ?
C26 H26 0.9500 . ?
C28 C29 1.384(6) . ?
C28 C27 1.391(7) . ?
C28 C30 1.507(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.533(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C31 1.506(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C35 1.486(5) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(6) . ?
C37 C39 1.486(6) . ?
C38 H38 0.9500 . ?
C40 C41 1.531(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.482(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.475(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.410(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.329(8) . ?
C45 C46 1.344(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.374(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(6) . ?
C51 C53 1.505(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.535(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.506(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.496(6) . ?
C57 C58 1.383(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.364(6) . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(6) . ?
C60 C62 1.483(7) . ?
C61 H61 0.9500 . ?
C63 C64 1.503(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C67 1.494(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.388(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(7) . ?
C68 C69 1.355(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.398(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(6) . ?
C73 C75 1.494(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.530(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.496(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.500(5) . ?
C79 C80 1.376(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(6) . ?
C81 C82 1.397(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.370(5) . ?
C82 C84 1.494(6) . ?
C83 H83 0.9500 . ?
C85 C86 1.504(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.520(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C89 1.516(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.376(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.396(6) . ?
C90 C91 1.378(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.381(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
P5 F23 1.447(16) . ?
P5 F26 1.471(16) . ?
P5 F25 1.521(8) . ?
P5 F24 1.640(13) . ?
P5 F27 1.699(15) . ?
P5 F22 1.704(18) . ?
P1A F2A 1.507(14) . ?
P1A F3A 1.535(16) . ?
P1A F6A 1.564(14) . ?
P1A F4A 1.567(15) . ?
P1A F5A 1.586(15) . ?
P1A F1A 1.838(16) . ?
