#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105810.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_7105810
loop_
_publ_author_name
'Manuel Alcarazo'
'Karin Radkowski'
'Richard Goddard'
'Alois Furstner'
_publ_section_title
;
 Metal complexes with carbene ligands stabilized by lateral enamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              776
_journal_paper_doi               10.1039/c0cc03128c
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        dichloromethane/diethylether
_chemical_formula_moiety         'C47 H48 Cl N2 P2 Pd 1+, C H2 Cl2, B F4 1-'
_chemical_formula_sum            'C48 H50 B Cl3 F4 N2 P2 Pd'
_chemical_formula_weight         1016.40
_chemical_name_systematic
;
2,5-di-(dimethyl-aminomethylidenyl)-cylcopentan-1-ylidene-chloro-
bis(triphenylphosphine)palladium(ii) tetrafluoroborate
dichloromethane solute
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                RKI-RE-150-01
_audit_creation_date             2010-07-29
_cell_angle_alpha                90.00
_cell_angle_beta                 134.308(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1142(25)
_cell_length_b                   19.5329(32)
_cell_length_c                   21.5750(26)
_cell_measurement_reflns_used    251834
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.45
_cell_volume                     4558.0(13)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            251840
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.72
_diffrn_reflns_theta_min         6.80
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS (Bruker AXS, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.772
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         23291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0445
_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)+(0.0760P)²+1.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                18801
_reflns_number_total             23291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03128C.TXT
_cod_data_source_block           7
_cod_original_cell_volume        4557.9(13)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7105810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.77004(18) 0.11968(8) 0.76215(14) 0.0125(3) Uani 1 1 d . . .
C2 C 0.67837(18) 0.12275(8) 0.76235(14) 0.0137(3) Uani 1 1 d . . .
C3 C 0.6389(2) 0.05145(9) 0.76171(18) 0.0188(4) Uani 1 1 d . . .
H3A H 0.5513 0.0447 0.7113 0.023 Uiso 1 1 calc R . .
H3B H 0.6556 0.0434 0.8135 0.023 Uiso 1 1 calc R . .
C4 C 0.7171(3) 0.00349(9) 0.7589(2) 0.0246(5) Uani 1 1 d . . .
H4A H 0.7681 -0.0264 0.8090 0.029 Uiso 1 1 calc R . .
H4B H 0.6645 -0.0244 0.7069 0.029 Uiso 1 1 calc R . .
C5 C 0.7968(2) 0.05116(9) 0.75907(16) 0.0163(3) Uani 1 1 d . . .
C6 C 0.64031(19) 0.18631(9) 0.76370(15) 0.0143(3) Uani 1 1 d . . .
H6 H 0.6824 0.2229 0.7665 0.017 Uiso 1 1 calc R . .
C7 C 0.8832(2) 0.03798(9) 0.75533(17) 0.0187(4) Uani 1 1 d . . .
H7 H 0.9202 0.0770 0.7571 0.022 Uiso 1 1 calc R . .
C8 C 0.4747(3) 0.15493(12) 0.7522(3) 0.0378(8) Uani 1 1 d . . .
H8A H 0.4212 0.1780 0.7547 0.057 Uiso 1 1 calc R . .
H8B H 0.5240 0.1219 0.7981 0.057 Uiso 1 1 calc R . .
H8C H 0.4259 0.1321 0.6974 0.057 Uiso 1 1 calc R . .
C9 C 0.5288(3) 0.27552(11) 0.7613(3) 0.0374(8) Uani 1 1 d . . .
H9A H 0.5392 0.2848 0.8098 0.056 Uiso 1 1 calc R . .
H9B H 0.4454 0.2859 0.7085 0.056 Uiso 1 1 calc R . .
H9C H 0.5850 0.3034 0.7654 0.056 Uiso 1 1 calc R . .
C10 C 0.8737(3) -0.08697(10) 0.7425(2) 0.0316(6) Uani 1 1 d . . .
H10A H 0.9368 -0.1210 0.7679 0.047 Uiso 1 1 calc R . .
H10B H 0.8044 -0.0976 0.6825 0.047 Uiso 1 1 calc R . .
H10C H 0.8477 -0.0865 0.7723 0.047 Uiso 1 1 calc R . .
C11 C 1.0122(3) -0.02001(12) 0.7442(3) 0.0334(6) Uani 1 1 d . . .
H11A H 1.0772 -0.0518 0.7856 0.050 Uiso 1 1 calc R . .
H11B H 1.0463 0.0251 0.7564 0.050 Uiso 1 1 calc R . .
H11C H 0.9728 -0.0333 0.6869 0.050 Uiso 1 1 calc R . .
C21 C 1.0290(2) 0.28648(10) 0.95340(14) 0.0135(3) Uani 1 1 d . . .
C22 C 1.1284(2) 0.30042(11) 1.04061(15) 0.0186(4) Uani 1 1 d . . .
H22 H 1.1793 0.2649 1.0787 0.022 Uiso 1 1 calc R . .
C23 C 1.1523(2) 0.36679(12) 1.07134(17) 0.0221(4) Uani 1 1 d . . .
H23 H 1.2180 0.3757 1.1301 0.027 Uiso 1 1 calc R . .
C24 C 1.0787(2) 0.41981(12) 1.01459(18) 0.0213(4) Uani 1 1 d . . .
H24 H 1.0961 0.4645 1.0351 0.026 Uiso 1 1 calc R . .
C25 C 0.9798(2) 0.40691(11) 0.92791(17) 0.0199(4) Uani 1 1 d . . .
H25 H 0.9305 0.4428 0.8899 0.024 Uiso 1 1 calc R . .
C26 C 0.9535(2) 0.34011(11) 0.89730(15) 0.0179(4) Uani 1 1 d . . .
H26 H 0.8851 0.3312 0.8390 0.022 Uiso 1 1 calc R . .
C31 C 0.9374(2) 0.16377(11) 0.96092(15) 0.0160(3) Uani 1 1 d . . .
C32 C 0.9303(2) 0.09284(12) 0.96564(16) 0.0197(4) Uani 1 1 d . . .
H32 H 0.9560 0.0638 0.9466 0.024 Uiso 1 1 calc R . .
C33 C 0.8851(3) 0.06545(13) 0.99847(19) 0.0244(5) Uani 1 1 d . . .
H33 H 0.8816 0.0182 1.0018 0.029 Uiso 1 1 calc R . .
C34 C 0.8454(3) 0.10791(15) 1.0263(2) 0.0322(6) Uani 1 1 d . . .
H34 H 0.8138 0.0893 1.0472 0.039 Uiso 1 1 calc R . .
C35 C 0.8529(4) 0.17811(16) 1.0228(3) 0.0351(7) Uani 1 1 d . . .
H35 H 0.8281 0.2069 1.0427 0.042 Uiso 1 1 calc R . .
C36 C 0.8974(3) 0.20578(11) 0.98939(19) 0.0248(5) Uani 1 1 d . . .
H36 H 0.9004 0.2531 0.9861 0.030 Uiso 1 1 calc R . .
C41 C 1.1321(2) 0.15582(10) 0.96695(14) 0.0147(3) Uani 1 1 d . . .
C42 C 1.2069(2) 0.13119(11) 1.05130(15) 0.0183(4) Uani 1 1 d . . .
H42 H 1.1818 0.1355 1.0801 0.022 Uiso 1 1 calc R . .
C43 C 1.3185(2) 0.10038(12) 1.09186(16) 0.0220(4) Uani 1 1 d . . .
H43 H 1.3684 0.0837 1.1480 0.026 Uiso 1 1 calc R . .
C44 C 1.3564(2) 0.09431(13) 1.04911(19) 0.0247(5) Uani 1 1 d . . .
H44 H 1.4321 0.0740 1.0772 0.030 Uiso 1 1 calc R . .
C45 C 1.2827(2) 0.11809(14) 0.96525(19) 0.0251(5) Uani 1 1 d . . .
H45 H 1.3086 0.1138 0.9370 0.030 Uiso 1 1 calc R . .
C46 C 1.1694(2) 0.14844(12) 0.92346(17) 0.0189(4) Uani 1 1 d . . .
H46 H 1.1186 0.1638 0.8667 0.023 Uiso 1 1 calc R . .
C51 C 0.6495(2) 0.28844(10) 0.57070(14) 0.0148(3) Uani 1 1 d . . .
C52 C 0.5783(3) 0.30152(11) 0.48356(16) 0.0223(4) Uani 1 1 d . . .
H52 H 0.5551 0.2658 0.4462 0.027 Uiso 1 1 calc R . .
C53 C 0.5420(3) 0.36811(13) 0.45247(17) 0.0273(5) Uani 1 1 d . . .
H53 H 0.4947 0.3769 0.3942 0.033 Uiso 1 1 calc R . .
C54 C 0.5757(3) 0.42127(12) 0.50751(19) 0.0239(5) Uani 1 1 d . . .
H54 H 0.5512 0.4657 0.4862 0.029 Uiso 1 1 calc R . .
C55 C 0.6454(2) 0.40887(11) 0.59398(18) 0.0213(4) Uani 1 1 d . . .
H55 H 0.6681 0.4448 0.6310 0.026 Uiso 1 1 calc R . .
C56 C 0.6816(2) 0.34234(11) 0.62546(16) 0.0184(4) Uani 1 1 d . . .
H56 H 0.7276 0.3337 0.6835 0.022 Uiso 1 1 calc R . .
C61 C 0.7239(2) 0.15731(10) 0.55562(14) 0.0150(3) Uani 1 1 d . . .
C62 C 0.6309(2) 0.13159(11) 0.47205(15) 0.0186(4) Uani 1 1 d . . .
H62 H 0.5485 0.1354 0.4437 0.022 Uiso 1 1 calc R . .
C63 C 0.6611(3) 0.10016(13) 0.43076(17) 0.0218(4) Uani 1 1 d . . .
H63 H 0.5986 0.0829 0.3750 0.026 Uiso 1 1 calc R . .
C64 C 0.7818(3) 0.09447(13) 0.47152(18) 0.0229(4) Uani 1 1 d . . .
H64 H 0.8013 0.0739 0.4434 0.027 Uiso 1 1 calc R . .
C65 C 0.8744(3) 0.11936(13) 0.55449(18) 0.0223(4) Uani 1 1 d . . .
H65 H 0.9565 0.1154 0.5823 0.027 Uiso 1 1 calc R . .
C66 C 0.8464(2) 0.15053(12) 0.59727(16) 0.0189(4) Uani 1 1 d . . .
H66 H 0.9095 0.1667 0.6535 0.023 Uiso 1 1 calc R . .
C71 C 0.5447(2) 0.16622(10) 0.56558(14) 0.0150(3) Uani 1 1 d . . .
C72 C 0.4530(3) 0.20843(12) 0.54420(17) 0.0214(4) Uani 1 1 d . . .
H72 H 0.4646 0.2556 0.5502 0.026 Uiso 1 1 calc R . .
C73 C 0.3443(3) 0.18091(17) 0.5139(2) 0.0295(5) Uani 1 1 d . . .
H73 H 0.2832 0.2097 0.4996 0.035 Uiso 1 1 calc R . .
C74 C 0.3262(3) 0.11124(17) 0.5049(2) 0.0317(6) Uani 1 1 d . . .
H74 H 0.2532 0.0930 0.4849 0.038 Uiso 1 1 calc R . .
C75 C 0.4163(3) 0.06839(14) 0.52567(19) 0.0280(5) Uani 1 1 d . . .
H75 H 0.4038 0.0213 0.5194 0.034 Uiso 1 1 calc R . .
C76 C 0.5251(2) 0.09538(12) 0.55581(17) 0.0202(4) Uani 1 1 d . . .
H76 H 0.5856 0.0663 0.5697 0.024 Uiso 1 1 calc R . .
C77A C 0.2016(8) 0.2547(4) 0.2712(6) 0.0335(14) Uiso 0.40 1 d P A 1
H77A H 0.2231 0.2438 0.3242 0.040 Uiso 0.40 1 calc PR A 1
H77B H 0.1178 0.2389 0.2231 0.040 Uiso 0.40 1 calc PR A 1
C77B C 0.2428(5) 0.2634(2) 0.3091(4) 0.0273(8) Uiso 0.60 1 d P A 2
H77C H 0.1704 0.2423 0.2921 0.033 Uiso 0.60 1 calc PR A 2
H77D H 0.3067 0.2665 0.3718 0.033 Uiso 0.60 1 calc PR A 2
B1 B 0.6555(3) 0.48713(11) 0.75758(18) 0.0216(4) Uani 1 1 d . . .
Cl1 Cl 0.96973(5) 0.27845(2) 0.76062(4) 0.01682(9) Uani 1 1 d . . .
Cl2 Cl 0.20595(7) 0.34519(3) 0.26365(6) 0.03400(14) Uani 1 1 d . . .
Cl3 Cl 0.29739(8) 0.21189(3) 0.27041(7) 0.03670(16) Uani 1 1 d . . .
F1 F 0.75910(19) 0.51002(9) 0.77688(16) 0.0391(4) Uani 1 1 d . . .
F2 F 0.65996(19) 0.50955(8) 0.82074(12) 0.0312(4) Uani 1 1 d . . .
F3 F 0.55267(18) 0.51377(8) 0.67823(11) 0.0345(4) Uani 1 1 d . . .
F4 F 0.65221(18) 0.41593(7) 0.75418(12) 0.0337(4) Uani 1 1 d . . .
N1 N 0.55411(18) 0.20393(8) 0.76172(15) 0.0171(3) Uani 1 1 d . . .
N2 N 0.9224(2) -0.02003(9) 0.74974(18) 0.0254(4) Uani 1 1 d . . .
P1 P 0.98911(5) 0.19958(2) 0.91265(3) 0.01144(9) Uani 1 1 d . . .
P2 P 0.69071(5) 0.20131(2) 0.61177(3) 0.01172(9) Uani 1 1 d . . .
Pd1 Pd 0.852421(14) 0.198183(5) 0.762099(11) 0.01096(3) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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
C2 C1 C5 111.09(15) . . y
C2 C1 Pd1 126.6(2) . . y
C5 C1 Pd1 122.3(3) . . y
C6 C2 C1 118.09(15) . . y
C6 C2 C3 131.52(16) . . y
C1 C2 C3 110.39(15) . . y
C2 C3 C4 104.5(2) . . y
C2 C3 H3A 110.8 . . n
C4 C3 H3A 110.8 . . n
C2 C3 H3B 110.8 . . n
C4 C3 H3B 110.8 . . n
H3A C3 H3B 108.9 . . n
C5 C4 C3 104.81(14) . . y
C5 C4 H4A 110.8 . . n
C3 C4 H4A 110.8 . . n
C5 C4 H4B 110.8 . . n
C3 C4 H4B 110.8 . . n
H4A C4 H4B 108.9 . . n
C7 C5 C1 119.38(16) . . y
C7 C5 C4 131.47(16) . . y
C1 C5 C4 109.14(15) . . y
N1 C6 C2 130.70(17) . . y
N1 C6 H6 114.6 . . n
C2 C6 H6 114.6 . . n
N2 C7 C5 131.60(18) . . y
N2 C7 H7 114.2 . . n
C5 C7 H7 114.2 . . n
N1 C8 H8A 109.5 . . n
N1 C8 H8B 109.5 . . n
H8A C8 H8B 109.5 . . n
N1 C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
N1 C9 H9A 109.5 . . n
N1 C9 H9B 109.5 . . n
H9A C9 H9B 109.5 . . n
N1 C9 H9C 109.5 . . n
H9A C9 H9C 109.5 . . n
H9B C9 H9C 109.5 . . n
N2 C10 H10A 109.5 . . n
N2 C10 H10B 109.5 . . n
H10A C10 H10B 109.5 . . n
N2 C10 H10C 109.5 . . n
H10A C10 H10C 109.5 . . n
H10B C10 H10C 109.5 . . n
N2 C11 H11A 109.5 . . n
N2 C11 H11B 109.5 . . n
H11A C11 H11B 109.5 . . n
N2 C11 H11C 109.5 . . n
H11A C11 H11C 109.5 . . n
H11B C11 H11C 109.5 . . n
C22 C21 C26 119.05(19) . . y
C22 C21 P1 121.39(16) . . y
C26 C21 P1 119.41(16) . . y
C23 C22 C21 120.5(2) . . y
C23 C22 H22 119.8 . . n
C21 C22 H22 119.8 . . n
C24 C23 C22 119.9(2) . . y
C24 C23 H23 120.0 . . n
C22 C23 H23 120.0 . . n
C25 C24 C23 120.4(2) . . y
C25 C24 H24 119.8 . . n
C23 C24 H24 119.8 . . n
C24 C25 C26 119.8(2) . . y
C24 C25 H25 120.1 . . n
C26 C25 H25 120.1 . . n
C25 C26 C21 120.4(2) . . y
C25 C26 H26 119.8 . . n
C21 C26 H26 119.8 . . n
C36 C31 C32 118.2(2) . . y
C36 C31 P1 121.20(17) . . y
C32 C31 P1 120.46(17) . . y
C33 C32 C31 120.6(2) . . y
C33 C32 H32 119.7 . . n
C31 C32 H32 119.7 . . n
C34 C33 C32 120.5(2) . . y
C34 C33 H33 119.8 . . n
C32 C33 H33 119.8 . . n
C33 C34 C35 119.6(3) . . y
C33 C34 H34 120.2 . . n
C35 C34 H34 120.2 . . n
C34 C35 C36 120.1(3) . . y
C34 C35 H35 120.0 . . n
C36 C35 H35 120.0 . . n
C31 C36 C35 121.0(2) . . y
C31 C36 H36 119.5 . . n
C35 C36 H36 119.5 . . n
C42 C41 C46 120.0(2) . . y
C42 C41 P1 121.58(17) . . y
C46 C41 P1 118.40(17) . . y
C43 C42 C41 119.6(2) . . y
C43 C42 H42 120.2 . . n
C41 C42 H42 120.2 . . n
C42 C43 C44 120.2(2) . . y
C42 C43 H43 119.9 . . n
C44 C43 H43 119.9 . . n
C45 C44 C43 120.7(2) . . y
C45 C44 H44 119.6 . . n
C43 C44 H44 119.6 . . n
C44 C45 C46 119.5(2) . . y
C44 C45 H45 120.3 . . n
C46 C45 H45 120.3 . . n
C45 C46 C41 119.9(2) . . y
C45 C46 H46 120.0 . . n
C41 C46 H46 120.0 . . n
C52 C51 C56 119.4(2) . . y
C52 C51 P2 120.65(16) . . y
C56 C51 P2 119.81(17) . . y
C53 C52 C51 119.8(2) . . y
C53 C52 H52 120.1 . . n
C51 C52 H52 120.1 . . n
C54 C53 C52 120.4(2) . . y
C54 C53 H53 119.8 . . n
C52 C53 H53 119.8 . . n
C55 C54 C53 120.4(2) . . y
C55 C54 H54 119.8 . . n
C53 C54 H54 119.8 . . n
C54 C55 C56 119.6(2) . . y
C54 C55 H55 120.2 . . n
C56 C55 H55 120.2 . . n
C55 C56 C51 120.5(2) . . y
C55 C56 H56 119.8 . . n
C51 C56 H56 119.8 . . n
C66 C61 C62 119.2(2) . . y
C66 C61 P2 118.51(17) . . y
C62 C61 P2 122.29(17) . . y
C61 C62 C63 120.0(2) . . y
C61 C62 H62 120.0 . . n
C63 C62 H62 120.0 . . n
C64 C63 C62 120.6(2) . . y
C64 C63 H63 119.7 . . n
C62 C63 H63 119.7 . . n
C63 C64 C65 119.6(2) . . y
C63 C64 H64 120.2 . . n
C65 C64 H64 120.2 . . n
C64 C65 C66 120.7(2) . . y
C64 C65 H65 119.7 . . n
C66 C65 H65 119.7 . . n
C61 C66 C65 119.8(2) . . y
C61 C66 H66 120.1 . . n
C65 C66 H66 120.1 . . n
C72 C71 C76 118.7(2) . . y
C72 C71 P2 120.70(17) . . y
C76 C71 P2 120.45(17) . . y
C73 C72 C71 120.5(2) . . y
C73 C72 H72 119.8 . . n
C71 C72 H72 119.8 . . n
C74 C73 C72 120.4(3) . . y
C74 C73 H73 119.8 . . n
C72 C73 H73 119.8 . . n
C73 C74 C75 120.0(3) . . y
C73 C74 H74 120.0 . . n
C75 C74 H74 120.0 . . n
C74 C75 C76 120.1(2) . . y
C74 C75 H75 120.0 . . n
C76 C75 H75 120.0 . . n
C75 C76 C71 120.3(2) . . y
C75 C76 H76 119.8 . . n
C71 C76 H76 119.8 . . n
Cl3 C77A Cl2 114.0(4) . . y
Cl3 C77A H77A 108.8 . . n
Cl2 C77A H77A 108.8 . . n
Cl3 C77A H77B 108.8 . . n
Cl2 C77A H77B 108.8 . . n
H77A C77A H77B 107.7 . . n
Cl2 C77B Cl3 108.4(3) . . y
Cl2 C77B H77C 110.0 . . n
Cl3 C77B H77C 110.0 . . n
Cl2 C77B H77D 110.0 . . n
Cl3 C77B H77D 110.0 . . n
H77C C77B H77D 108.4 . . n
F3 B1 F1 108.0(2) . . y
F3 B1 F2 109.8(2) . . y
F1 B1 F2 109.5(2) . . y
F3 B1 F4 110.1(2) . . y
F1 B1 F4 109.3(2) . . y
F2 B1 F4 110.0(2) . . y
C6 N1 C8 122.65(16) . . y
C6 N1 C9 120.20(17) . . y
C8 N1 C9 116.9(4) . . y
C7 N2 C11 120.95(18) . . y
C7 N2 C10 123.7(4) . . y
C11 N2 C10 115.22(18) . . y
C41 P1 C21 106.76(10) . . y
C41 P1 C31 104.19(10) . . y
C21 P1 C31 102.26(10) . . y
C41 P1 Pd1 113.19(8) . . y
C21 P1 Pd1 110.96(7) . . y
C31 P1 Pd1 118.34(8) . . y
C71 P2 C51 102.46(10) . . y
C71 P2 C61 104.63(10) . . y
C51 P2 C61 106.16(10) . . y
C71 P2 Pd1 116.60(8) . . y
C51 P2 Pd1 111.88(7) . . y
C61 P2 Pd1 113.95(8) . . y
C1 Pd1 P2 88.42(6) . . y
C1 Pd1 P1 87.35(6) . . y
P2 Pd1 P1 170.364(17) . . y
C1 Pd1 Cl1 170.21(5) . . y
P2 Pd1 Cl1 91.77(2) . . y
P1 Pd1 Cl1 93.86(2) . . y
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
C1 C2 1.390(5) . y
C1 C5 1.413(2) . y
C1 Pd1 1.9756(17) . y
C2 C6 1.377(5) . y
C2 C3 1.511(2) . y
C3 C4 1.543(3) . y
C3 H3A 0.9700 . n
C3 H3B 0.9700 . n
C4 C5 1.520(3) . y
C4 H4A 0.9700 . n
C4 H4B 0.9700 . n
C5 C7 1.388(3) . y
C6 N1 1.319(5) . y
C6 H6 0.9300 . n
C7 N2 1.323(2) . y
C7 H7 0.9300 . n
C8 N1 1.433(3) . y
C8 H8A 0.9600 . n
C8 H8B 0.9600 . n
C8 H8C 0.9600 . n
C9 N1 1.448(3) . y
C9 H9A 0.9600 . n
C9 H9B 0.9600 . n
C9 H9C 0.9600 . n
C10 N2 1.455(3) . y
C10 H10A 0.9600 . n
C10 H10B 0.9600 . n
C10 H10C 0.9600 . n
C11 N2 1.443(8) . y
C11 H11A 0.9600 . n
C11 H11B 0.9600 . n
C11 H11C 0.9600 . n
C21 C22 1.387(3) . y
C21 C26 1.391(3) . y
C21 P1 1.810(2) . y
C22 C23 1.384(3) . y
C22 H22 0.9300 . n
C23 C24 1.381(4) . y
C23 H23 0.9300 . n
C24 C25 1.375(4) . y
C24 H24 0.9300 . n
C25 C26 1.389(3) . y
C25 H25 0.9300 . n
C26 H26 0.9300 . n
C31 C36 1.391(3) . y
C31 C32 1.399(3) . y
C31 P1 1.823(2) . y
C32 C33 1.388(3) . y
C32 H32 0.9300 . n
C33 C34 1.383(4) . y
C33 H33 0.9300 . n
C34 C35 1.382(4) . y
C34 H34 0.9300 . n
C35 C36 1.392(4) . y
C35 H35 0.9300 . n
C36 H36 0.9300 . n
C41 C42 1.395(3) . y
C41 C46 1.399(3) . y
C41 P1 1.799(2) . y
C42 C43 1.383(3) . y
C42 H42 0.9300 . n
C43 C44 1.389(4) . y
C43 H43 0.9300 . n
C44 C45 1.384(4) . y
C44 H44 0.9300 . n
C45 C46 1.393(3) . y
C45 H45 0.9300 . n
C46 H46 0.9300 . n
C51 C52 1.390(3) . y
C51 C56 1.392(3) . y
C51 P2 1.816(2) . y
C52 C53 1.389(3) . y
C52 H52 0.9300 . n
C53 C54 1.379(4) . y
C53 H53 0.9300 . n
C54 C55 1.379(4) . y
C54 H54 0.9300 . n
C55 C56 1.389(3) . y
C55 H55 0.9300 . n
C56 H56 0.9300 . n
C61 C66 1.388(3) . y
C61 C62 1.392(3) . y
C61 P2 1.818(2) . y
C62 C63 1.396(3) . y
C62 H62 0.9300 . n
C63 C64 1.369(4) . y
C63 H63 0.9300 . n
C64 C65 1.378(4) . y
C64 H64 0.9300 . n
C65 C66 1.397(3) . y
C65 H65 0.9300 . n
C66 H66 0.9300 . n
C71 C72 1.386(3) . y
C71 C76 1.400(3) . y
C71 P2 1.806(2) . y
C72 C73 1.383(4) . y
C72 H72 0.9300 . n
C73 C74 1.375(5) . y
C73 H73 0.9300 . n
C74 C75 1.380(4) . y
C74 H74 0.9300 . n
C75 C76 1.383(4) . y
C75 H75 0.9300 . n
C76 H76 0.9300 . n
C77A Cl3 1.681(8) . y
C77A Cl2 1.780(7) . y
C77A H77A 0.9700 . n
C77A H77B 0.9700 . n
C77B Cl2 1.749(5) . y
C77B Cl3 1.831(5) . y
C77B H77C 0.9700 . n
C77B H77D 0.9700 . n
B1 F3 1.379(3) . y
B1 F1 1.383(3) . y
B1 F2 1.388(3) . y
B1 F4 1.392(3) . y
Cl1 Pd1 2.3837(5) . y
P1 Pd1 2.3334(7) . y
P2 Pd1 2.3286(7) . y
