#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:38:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178435 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/56/4025615.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_4025615
loop_
_publ_author_name
'Matthew R. Cargill'
'Graham Sandford'
'Andrezj J. Tadeusiak'
'Dmitrii S. Yufit'
'Judith A. K. Howard'
'Pinar Kilickiran'
'Gabrielle Nelles'
_publ_contact_author_address
;
Department of Chemistry
Durham University
South Rd.
Durham
DH1 3LE
UK
;
_publ_contact_author_email       d.s.yufit@durham.ac.uk
_publ_contact_author_name        'Dmitry Yufit'
_publ_section_title
;
 Palladium-Catalyzed C-F Activation of Polyfluoronitrobenzene Derivatives
 in Suzuki-Miyaura Coupling Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5860
_journal_page_last               5866
_journal_paper_doi               10.1021/jo100877j
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C42 H30 F5 N O2 P2 Pd'
_chemical_formula_sum            'C42 H30 F5 N O2 P2 Pd'
_chemical_formula_weight         844.01
_chemical_name_systematic
;
trans-fluoro-(2-nitro-3,4,5,6-tetrafluorophenyl)-bis(triphenylphosphino)-
palladium(ii) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9604(4)
_cell_length_b                   13.9264(3)
_cell_length_c                   20.6986(5)
_cell_measurement_reflns_used    29439
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      35.8327
_cell_measurement_theta_min      1.6304
_cell_volume                     3600.2(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics
;
Olex2, Durham University (compiled Aug 12 2008 17:07:14)
;
_computing_publication_material
;
Olex2, Durham University (compiled Aug 12 2008 17:07:14)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Spider R-Axis IP'
_diffrn_measurement_method       /w-scan
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62478
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FSProcess (Rigaku Inc., 2007)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0450P)²+5.5000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                7823
_reflns_number_total             9547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100877j_si_002.cif
_cod_data_source_block           1b_08S363
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.559986(16) 0.816223(14) 0.835748(9) 0.02266(7) Uani 1 1 d . A .
P1 P 0.54988(6) 0.96714(5) 0.78558(3) 0.02387(14) Uani 1 1 d . . .
P2 P 0.53805(6) 0.67733(5) 0.89316(3) 0.02397(14) Uani 1 1 d . . .
F1 F 0.44971(14) 0.76824(12) 0.75372(8) 0.0327(4) Uani 1 1 d . . .
F2 F 0.9605(2) 0.8963(3) 0.99077(15) 0.1026(12) Uani 1 1 d . A .
F3 F 0.8873(2) 0.9630(3) 1.09087(13) 0.0984(11) Uani 1 1 d . . .
F4 F 0.6744(2) 0.96606(18) 1.07943(11) 0.0714(7) Uani 1 1 d . A .
F5 F 0.53498(16) 0.90313(14) 0.96886(9) 0.0437(4) Uani 1 1 d . . .
N1 N 0.8227(2) 0.8218(2) 0.87129(16) 0.0535(9) Uani 1 1 d D . .
C1 C 0.6721(2) 0.8620(2) 0.91612(14) 0.0323(6) Uani 1 1 d . . .
C2 C 0.7810(3) 0.8613(3) 0.92424(18) 0.0458(9) Uani 1 1 d . A .
C3 C 0.8548(3) 0.8954(3) 0.9835(2) 0.0624(12) Uani 1 1 d . . .
C4 C 0.8175(4) 0.9301(3) 1.0349(2) 0.0633(12) Uani 1 1 d . A .
C5 C 0.7105(3) 0.9310(3) 1.02945(17) 0.0504(9) Uani 1 1 d . . .
C6 C 0.6397(3) 0.8982(2) 0.97144(15) 0.0401(8) Uani 1 1 d . A .
C11 C 0.6399(2) 1.0550(2) 0.83543(14) 0.0314(6) Uani 1 1 d . . .
C12 C 0.6149(3) 1.0935(2) 0.89226(15) 0.0367(7) Uani 1 1 d . . .
H12 H 0.5455 1.0842 0.8985 0.044 Uiso 1 1 calc R . .
C13 C 0.6909(3) 1.1448(2) 0.93903(17) 0.0465(9) Uani 1 1 d . . .
H13 H 0.6736 1.1710 0.9772 0.056 Uiso 1 1 calc R . .
C14 C 0.7909(3) 1.1579(3) 0.9305(2) 0.0540(10) Uani 1 1 d . . .
H14 H 0.8436 1.1909 0.9639 0.065 Uiso 1 1 calc R . .
C15 C 0.8165(3) 1.1237(3) 0.8739(2) 0.0566(10) Uani 1 1 d . . .
H15 H 0.8855 1.1352 0.8678 0.068 Uiso 1 1 calc R . .
C16 C 0.7405(3) 1.0720(2) 0.82580(18) 0.0420(8) Uani 1 1 d . . .
H16 H 0.7574 1.0486 0.7868 0.050 Uiso 1 1 calc R . .
C21 C 0.5737(2) 0.9692(2) 0.70274(13) 0.0275(5) Uani 1 1 d . . .
C22 C 0.5651(3) 1.0540(2) 0.66641(16) 0.0401(7) Uani 1 1 d . . .
H22 H 0.5486 1.1122 0.6854 0.048 Uiso 1 1 calc R . .
C23 C 0.5804(3) 1.0546(3) 0.60304(17) 0.0456(8) Uani 1 1 d . . .
H23 H 0.5733 1.1128 0.5784 0.055 Uiso 1 1 calc R . .
C24 C 0.6058(3) 0.9711(3) 0.57548(16) 0.0451(8) Uani 1 1 d . . .
H24 H 0.6177 0.9718 0.5321 0.054 Uiso 1 1 calc R . .
C25 C 0.6139(4) 0.8868(3) 0.61079(18) 0.0534(10) Uani 1 1 d . . .
H25 H 0.6310 0.8291 0.5915 0.064 Uiso 1 1 calc R . .
C26 C 0.5974(3) 0.8849(2) 0.67464(16) 0.0413(8) Uani 1 1 d . . .
H26 H 0.6023 0.8261 0.6986 0.050 Uiso 1 1 calc R . .
C31 C 0.4177(2) 1.0193(2) 0.77443(13) 0.0273(6) Uani 1 1 d . . .
C32 C 0.4021(3) 1.1189(2) 0.77052(14) 0.0337(6) Uani 1 1 d . . .
H32 H 0.4610 1.1606 0.7728 0.040 Uiso 1 1 calc R . .
C33 C 0.3008(3) 1.1565(2) 0.76329(14) 0.0382(7) Uani 1 1 d . . .
H33 H 0.2905 1.2241 0.7604 0.046 Uiso 1 1 calc R . .
C34 C 0.2147(3) 1.0971(3) 0.76028(15) 0.0406(8) Uani 1 1 d . . .
H34 H 0.1460 1.1238 0.7566 0.049 Uiso 1 1 calc R . .
C35 C 0.2283(3) 0.9985(3) 0.76258(16) 0.0392(7) Uani 1 1 d . . .
H35 H 0.1686 0.9574 0.7595 0.047 Uiso 1 1 calc R . .
C36 C 0.3300(2) 0.9595(2) 0.76951(14) 0.0323(6) Uani 1 1 d . . .
H36 H 0.3394 0.8918 0.7709 0.039 Uiso 1 1 calc R . .
C41 C 0.6205(2) 0.6689(2) 0.97912(13) 0.0285(6) Uani 1 1 d . . .
C42 C 0.5798(3) 0.6849(2) 1.03401(14) 0.0332(6) Uani 1 1 d . . .
H42 H 0.5050 0.6927 1.0276 0.040 Uiso 1 1 calc R . .
C43 C 0.6487(3) 0.6895(3) 1.09826(16) 0.0433(8) Uani 1 1 d . . .
H43 H 0.6204 0.6995 1.1356 0.052 Uiso 1 1 calc R . .
C44 C 0.7578(3) 0.6795(2) 1.10829(16) 0.0443(8) Uani 1 1 d . . .
H44 H 0.8045 0.6845 1.1522 0.053 Uiso 1 1 calc R . .
C45 C 0.7990(3) 0.6622(2) 1.05389(18) 0.0431(8) Uani 1 1 d . . .
H45 H 0.8739 0.6542 1.0607 0.052 Uiso 1 1 calc R . .
C46 C 0.7306(3) 0.6564(2) 0.98951(16) 0.0358(7) Uani 1 1 d . . .
H46 H 0.7590 0.6439 0.9525 0.043 Uiso 1 1 calc R . .
C51 C 0.3997(2) 0.6764(2) 0.89885(13) 0.0263(5) Uani 1 1 d . . .
C52 C 0.3438(2) 0.7636(2) 0.89193(14) 0.0300(6) Uani 1 1 d . . .
H52 H 0.3782 0.8211 0.8843 0.036 Uiso 1 1 calc R . .
C53 C 0.2390(2) 0.7670(2) 0.89614(15) 0.0347(6) Uani 1 1 d . . .
H53 H 0.2020 0.8265 0.8915 0.042 Uiso 1 1 calc R . .
C54 C 0.1881(3) 0.6833(2) 0.90722(16) 0.0382(7) Uani 1 1 d . . .
H54 H 0.1164 0.6857 0.9105 0.046 Uiso 1 1 calc R . .
C55 C 0.2417(3) 0.5966(2) 0.91354(16) 0.0383(7) Uani 1 1 d . . .
H55 H 0.2063 0.5394 0.9207 0.046 Uiso 1 1 calc R . .
C56 C 0.3472(2) 0.5925(2) 0.90940(14) 0.0323(6) Uani 1 1 d . . .
H56 H 0.3835 0.5326 0.9137 0.039 Uiso 1 1 calc R . .
C61 C 0.5615(2) 0.5637(2) 0.85551(14) 0.0276(6) Uani 1 1 d . . .
C62 C 0.5552(2) 0.5609(2) 0.78739(15) 0.0333(6) Uani 1 1 d . . .
H62 H 0.5420 0.6181 0.7615 0.040 Uiso 1 1 calc R . .
C63 C 0.5682(3) 0.4740(2) 0.75732(18) 0.0421(8) Uani 1 1 d . . .
H63 H 0.5623 0.4718 0.7106 0.050 Uiso 1 1 calc R . .
C64 C 0.5898(3) 0.3910(2) 0.79509(19) 0.0455(8) Uani 1 1 d . . .
H64 H 0.5983 0.3318 0.7742 0.055 Uiso 1 1 calc R . .
C65 C 0.5988(3) 0.3938(2) 0.8630(2) 0.0457(8) Uani 1 1 d . . .
H65 H 0.6150 0.3368 0.8890 0.055 Uiso 1 1 calc R . .
C66 C 0.5843(3) 0.4798(2) 0.89344(17) 0.0370(7) Uani 1 1 d . . .
H66 H 0.5899 0.4814 0.9401 0.044 Uiso 1 1 calc R . .
O1A O 0.7718(3) 0.8347(3) 0.81428(18) 0.0547(9) Uiso 0.70 1 d PD A 1
O2A O 0.9138(3) 0.7899(4) 0.8900(3) 0.0708(13) Uiso 0.70 1 d PD A 1
O1B O 0.7681(7) 0.7646(6) 0.8289(4) 0.054(2) Uiso 0.30 1 d PD A 2
O2B O 0.9126(6) 0.8231(9) 0.8622(6) 0.069(3) Uiso 0.30 1 d PD 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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 '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
C1 Pd1 F1 178.52(11) . . ?
C1 Pd1 P2 90.05(8) . . ?
F1 Pd1 P2 89.93(5) . . ?
C1 Pd1 P1 91.44(8) . . ?
F1 Pd1 P1 88.90(5) . . ?
P2 Pd1 P1 167.53(3) . . ?
C11 P1 C31 104.13(14) . . ?
C11 P1 C21 106.26(14) . . ?
C31 P1 C21 105.38(12) . . ?
C11 P1 Pd1 113.82(9) . . ?
C31 P1 Pd1 110.84(10) . . ?
C21 P1 Pd1 115.46(9) . . ?
C41 P2 C61 103.94(13) . . ?
C41 P2 C51 105.46(13) . . ?
C61 P2 C51 107.40(13) . . ?
C41 P2 Pd1 115.67(9) . . ?
C61 P2 Pd1 116.47(9) . . ?
C51 P2 Pd1 107.14(9) . . ?
O1A N1 O2A 126.5(4) . . ?
O1A N1 O2B 98.2(7) . . ?
O2A N1 O1B 107.9(6) . . ?
O2B N1 O1B 106.5(7) . . ?
O1A N1 C2 117.8(3) . . ?
O2A N1 C2 114.9(4) . . ?
O2B N1 C2 131.9(6) . . ?
O1B N1 C2 120.9(5) . . ?
C2 C1 C6 114.8(3) . . ?
C2 C1 Pd1 126.4(3) . . ?
C6 C1 Pd1 118.8(2) . . ?
C1 C2 C3 122.4(4) . . ?
C1 C2 N1 119.1(3) . . ?
C3 C2 N1 118.5(3) . . ?
F2 C3 C4 118.3(4) . . ?
F2 C3 C2 122.2(4) . . ?
C4 C3 C2 119.5(4) . . ?
F3 C4 C5 120.3(5) . . ?
F3 C4 C3 119.5(4) . . ?
C5 C4 C3 120.2(4) . . ?
F4 C5 C4 119.9(3) . . ?
F4 C5 C6 120.4(4) . . ?
C4 C5 C6 119.7(4) . . ?
F5 C6 C5 116.6(3) . . ?
F5 C6 C1 120.0(3) . . ?
C5 C6 C1 123.4(4) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 P1 121.3(2) . . ?
C12 C11 P1 118.5(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 119.6(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 P1 119.7(2) . . ?
C22 C21 P1 120.9(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.3(3) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P1 119.6(2) . . ?
C32 C31 P1 121.3(2) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C41 C46 119.2(3) . . ?
C42 C41 P2 122.5(2) . . ?
C46 C41 P2 117.9(2) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 118.7(3) . . ?
C56 C51 P2 122.9(2) . . ?
C52 C51 P2 118.4(2) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 119.6(3) . . ?
C62 C61 P2 119.1(2) . . ?
C66 C61 P2 121.4(2) . . ?
C61 C62 C63 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.1(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
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
Pd1 C1 1.998(3) . ?
Pd1 F1 2.0188(16) . ?
Pd1 P2 2.3270(7) . ?
Pd1 P1 2.3325(7) . ?
P1 C11 1.811(3) . ?
P1 C31 1.818(3) . ?
P1 C21 1.822(3) . ?
P2 C41 1.818(3) . ?
P2 C61 1.825(3) . ?
P2 C51 1.828(3) . ?
F2 C3 1.337(5) . ?
F3 C4 1.346(4) . ?
F4 C5 1.336(5) . ?
F5 C6 1.346(4) . ?
N1 O1A 1.202(4) . ?
N1 O2A 1.224(4) . ?
N1 O2B 1.229(5) . ?
N1 O1B 1.255(5) . ?
N1 C2 1.454(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.422(5) . ?
C3 C4 1.369(7) . ?
C4 C5 1.361(6) . ?
C5 C6 1.380(4) . ?
C11 C16 1.391(5) . ?
C11 C12 1.407(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.381(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.391(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.391(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.399(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.384(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.391(4) . ?
C61 C66 1.395(4) . ?
C62 C63 1.392(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
