# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_miki1
_database_code_depnum_ccdc_archive 'CCDC 1476204'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
# Structure solved and refined by Yael Diskin-Posner 
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '[Pd(PPh3)2(syn-(Me,Me)bimane](BF4)2'
_chemical_name_common            'Cationic Pd-bimane complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 N2 O2 P2 Pd, 2(B F4), C H Cl3, O'
_chemical_formula_sum            'C47 H43 B2 Cl3 F8 N2 O3 P2 Pd'
_chemical_formula_weight         1132.14

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2659(5)
_cell_length_b                   19.9135(7)
_cell_length_c                   15.1777(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.192(3)
_cell_angle_gamma                90
_cell_volume                     4866.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20742
_cell_measurement_theta_min      2.2600
_cell_measurement_theta_max      30.7280

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85375
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10723
_reflns_number_gt                5562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10723
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_restrained_S_all      0.773
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
Pd1 Pd 0.77349(2) 0.55723(2) 0.71993(2) 0.01596(7) Uani 1 1 d . . . . .
P1 P 0.87737(5) 0.62109(4) 0.78800(5) 0.01486(19) Uani 1 1 d . . . . .
P2 P 0.77677(5) 0.60192(4) 0.58250(5) 0.01561(19) Uani 1 1 d . . . . .
O1 O 0.78891(13) 0.49471(11) 0.83501(13) 0.0232(6) Uani 1 1 d . . . . .
O2 O 0.66585(12) 0.50435(11) 0.66273(13) 0.0186(5) Uani 1 1 d . . . . .
N1 N 0.66461(14) 0.44083(14) 0.79014(16) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.62633(17) 0.38310(15) 0.8125(2) 0.0380(8) Uani 1 1 d . . . . .
C1 C 0.74100(18) 0.44726(18) 0.84356(19) 0.0216(7) Uani 1 1 d . . . . .
C2 C 0.7472(2) 0.39151(18) 0.9040(2) 0.0317(9) Uani 1 1 d . . . . .
C3 C 0.6795(2) 0.3530(2) 0.8819(3) 0.0451(12) Uani 1 1 d . . . . .
C4 C 0.5709(2) 0.36341(18) 0.7374(3) 0.0383(10) Uani 1 1 d . . . . .
C5 C 0.57430(19) 0.40899(18) 0.6713(2) 0.0274(9) Uani 1 1 d . . . . .
C6 C 0.63731(18) 0.45738(17) 0.7022(2) 0.0198(8) Uani 1 1 d . . . . .
C7 C 0.8200(2) 0.3811(2) 0.9758(2) 0.0443(11) Uani 1 1 d . . . . .
H7A H 0.8658 0.3603 0.9500 0.066 Uiso 1 1 calc R U . . .
H7B H 0.8036 0.3516 1.0219 0.066 Uiso 1 1 calc R U . . .
H7C H 0.8382 0.4245 1.0021 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6549(3) 0.2884(2) 0.9226(3) 0.0788(13) Uani 1 1 d . . . . .
H8A H 0.6024 0.2949 0.9461 0.118 Uiso 1 1 calc R U . . .
H8B H 0.6982 0.2752 0.9711 0.118 Uiso 1 1 calc R U . . .
H8C H 0.6480 0.2531 0.8771 0.118 Uiso 1 1 calc R U . . .
C9 C 0.5179(3) 0.3035(2) 0.7416(3) 0.0788(13) Uani 1 1 d . . . . .
H9A H 0.5514 0.2629 0.7392 0.118 Uiso 1 1 calc R U . . .
H9B H 0.4731 0.3040 0.6911 0.118 Uiso 1 1 calc R U . . .
H9C H 0.4941 0.3041 0.7974 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5250(2) 0.41297(19) 0.5806(2) 0.0370(10) Uani 1 1 d . . . . .
H10A H 0.4975 0.4568 0.5729 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4830 0.3773 0.5738 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5621 0.4074 0.5356 0.056 Uiso 1 1 calc R U . . .
C11 C 0.88699(18) 0.60701(15) 0.90757(19) 0.0157(7) Uani 1 1 d . . . . .
C12 C 0.8184(2) 0.61959(16) 0.9487(2) 0.0227(8) Uani 1 1 d . . . . .
H12 H 0.7680 0.6340 0.9145 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8226(2) 0.61124(17) 1.0403(2) 0.0262(8) Uani 1 1 d . . . . .
H13 H 0.7753 0.6198 1.0688 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8960(2) 0.59051(17) 1.0891(2) 0.0260(8) Uani 1 1 d . . . . .
H14 H 0.8994 0.5853 1.1517 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9646(2) 0.57730(17) 1.0483(2) 0.0273(9) Uani 1 1 d . . . . .
H15 H 1.0146 0.5625 1.0828 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9609(2) 0.58546(15) 0.95678(19) 0.0194(7) Uani 1 1 d . . . . .
H16 H 1.0082 0.5765 0.9284 0.023 Uiso 1 1 calc R U . . .
C17 C 0.97588(18) 0.59925(16) 0.75295(19) 0.0174(7) Uani 1 1 d . . . . .
C18 C 0.9846(2) 0.53175(17) 0.7349(2) 0.0244(8) Uani 1 1 d . . . . .
H18 H 0.9411 0.5012 0.7417 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0573(2) 0.50866(19) 0.7066(2) 0.0333(9) Uani 1 1 d . . . . .
H19 H 1.0620 0.4625 0.6922 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1218(2) 0.5510(2) 0.6992(2) 0.0365(10) Uani 1 1 d . . . . .
H20 H 1.1714 0.5347 0.6806 0.044 Uiso 1 1 calc R U . . .
C21 C 1.1136(2) 0.6188(2) 0.7192(2) 0.0406(10) Uani 1 1 d . . . . .
H21 H 1.1580 0.6490 0.7144 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0413(2) 0.64217(19) 0.7460(2) 0.0313(9) Uani 1 1 d . . . . .
H22 H 1.0365 0.6884 0.7598 0.038 Uiso 1 1 calc R U . . .
C23 C 0.85239(18) 0.70955(15) 0.78053(19) 0.0161(7) Uani 1 1 d . . . . .
C24 C 0.9108(2) 0.75865(17) 0.8102(2) 0.0249(8) Uani 1 1 d . . . . .
H24 H 0.9664 0.7464 0.8321 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8872(2) 0.82520(18) 0.8075(2) 0.0320(9) Uani 1 1 d . . . . .
H25 H 0.9275 0.8587 0.8259 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8058(2) 0.84426(17) 0.7783(2) 0.0295(9) Uani 1 1 d . . . . .
H26 H 0.7905 0.8903 0.7762 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7476(2) 0.79546(17) 0.7526(2) 0.0244(8) Uani 1 1 d . . . . .
H27 H 0.6916 0.8078 0.7330 0.029 Uiso 1 1 calc R U . . .
C28 C 0.77006(19) 0.72854(17) 0.75494(19) 0.0203(8) Uani 1 1 d . . . . .
H28 H 0.7289 0.6951 0.7390 0.024 Uiso 1 1 calc R U . . .
C29 C 0.87356(18) 0.63630(16) 0.55664(19) 0.0168(7) Uani 1 1 d . . . . .
C30 C 0.89253(19) 0.70458(17) 0.57189(19) 0.0195(8) Uani 1 1 d . . . . .
H30 H 0.8540 0.7331 0.5950 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9668(2) 0.73013(18) 0.5534(2) 0.0261(8) Uani 1 1 d . . . . .
H31 H 0.9793 0.7763 0.5642 0.031 Uiso 1 1 calc R U . . .
C32 C 1.0235(2) 0.68933(18) 0.5193(2) 0.0280(9) Uani 1 1 d . . . . .
H32 H 1.0744 0.7074 0.5060 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0053(2) 0.62181(18) 0.5047(2) 0.0280(9) Uani 1 1 d . . . . .
H33 H 1.0443 0.5933 0.4821 0.034 Uiso 1 1 calc R U . . .
C34 C 0.93092(18) 0.59590(16) 0.52276(19) 0.0195(7) Uani 1 1 d . . . . .
H34 H 0.9188 0.5497 0.5118 0.023 Uiso 1 1 calc R U . . .
C35 C 0.69793(18) 0.66458(16) 0.5491(2) 0.0168(7) Uani 1 1 d . . . . .
C36 C 0.70542(19) 0.71023(16) 0.48063(19) 0.0198(8) Uani 1 1 d . . . . .
H36 H 0.7529 0.7092 0.4507 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6433(2) 0.75682(17) 0.4568(2) 0.0245(8) Uani 1 1 d . . . . .
H37 H 0.6483 0.7879 0.4104 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5737(2) 0.75866(17) 0.5001(2) 0.0263(8) Uani 1 1 d . . . . .
H38 H 0.5321 0.7917 0.4846 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5653(2) 0.71264(17) 0.5652(2) 0.0258(8) Uani 1 1 d . . . . .
H39 H 0.5165 0.7128 0.5929 0.031 Uiso 1 1 calc R U . . .
C40 C 0.62690(18) 0.66603(16) 0.5909(2) 0.0189(8) Uani 1 1 d . . . . .
H40 H 0.6209 0.6350 0.6371 0.023 Uiso 1 1 calc R U . . .
C41 C 0.75193(18) 0.52991(16) 0.50999(19) 0.0174(7) Uani 1 1 d . . . . .
C42 C 0.78369(19) 0.46671(17) 0.5362(2) 0.0217(8) Uani 1 1 d . . . . .
H42 H 0.8226 0.4623 0.5888 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7589(2) 0.41047(18) 0.4859(2) 0.0259(8) Uani 1 1 d . . . . .
H43 H 0.7819 0.3678 0.5030 0.031 Uiso 1 1 calc R U . . .
C44 C 0.7000(2) 0.41655(18) 0.4103(2) 0.0285(9) Uani 1 1 d . . . . .
H44 H 0.6813 0.3777 0.3770 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6688(2) 0.47875(19) 0.3837(2) 0.0278(9) Uani 1 1 d . . . . .
H45 H 0.6296 0.4827 0.3313 0.033 Uiso 1 1 calc R U . . .
C46 C 0.69427(18) 0.53564(17) 0.43290(19) 0.0216(8) Uani 1 1 d . . . . .
H46 H 0.6725 0.5784 0.4142 0.026 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40062(8) 0.41857(6) 0.85551(8) 0.0667(4) Uani 1 1 d . . . . .
Cl2 Cl 0.29162(6) 0.53108(6) 0.86118(7) 0.0607(3) Uani 1 1 d . . . . .
Cl3 Cl 0.39192(6) 0.48488(7) 1.02200(6) 0.0574(3) Uani 1 1 d . . . . .
C47 C 0.3872(2) 0.4962(2) 0.9072(2) 0.0373(10) Uani 1 1 d . . . . .
H47 H 0.4329 0.5273 0.8958 0.045 Uiso 1 1 calc R U . . .
F4 F 0.9102(3) 0.3790(3) 0.6868(6) 0.097(2) Uani 0.806(17) 1 d . . P A 3
F1 F 0.8680(5) 0.2867(3) 0.6455(2) 0.071(2) Uani 0.806(17) 1 d . . P A 3
F1A F 0.818(2) 0.2745(10) 0.6431(13) 0.085(8) Uiso 0.194(17) 1 d . . P A 4
F4A F 0.9202(15) 0.3801(13) 0.742(2) 0.106(9) Uiso 0.194(17) 1 d . . P A 4
F2 F 0.87878(17) 0.29979(15) 0.79076(16) 0.0872(10) Uani 1 1 d . . . . .
F3 F 0.78029(15) 0.35862(15) 0.70512(15) 0.0802(10) Uani 1 1 d . . . . .
B1 B 0.8565(3) 0.3303(3) 0.7098(4) 0.0541(16) Uani 1 1 d . . . . .
F5 F 0.48004(13) 0.63885(11) 0.70898(13) 0.0436(6) Uani 1 1 d . . . . .
F6 F 0.60431(13) 0.62463(12) 0.79690(12) 0.0506(7) Uani 1 1 d . . . . .
F7 F 0.48437(13) 0.62942(11) 0.85903(12) 0.0452(6) Uani 1 1 d . . . . .
F8 F 0.51165(12) 0.53960(9) 0.77670(12) 0.0336(5) Uani 1 1 d . . . . .
B2 B 0.5209(3) 0.6080(2) 0.7860(3) 0.0300(10) Uani 1 1 d . . . . .
O3 O 0.3045(3) 0.7192(4) 0.7625(5) 0.215(5) Uani 0.833(9) 1 d . . P . .
O3A O 0.6654(17) 0.2373(15) 0.6181(18) 0.136(15) Uiso 0.167(9) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.120(2) . ?
Pd1 O1 2.131(2) . ?
Pd1 P1 2.2455(8) . ?
Pd1 P2 2.2753(8) . ?
P1 C23 1.808(3) . ?
P1 C17 1.812(3) . ?
P1 C11 1.821(3) . ?
P2 C35 1.809(3) . ?
P2 C29 1.810(3) . ?
P2 C41 1.818(3) . ?
O1 C1 1.243(4) . ?
O2 C6 1.237(4) . ?
N1 N2 1.373(4) . ?
N1 C6 1.384(4) . ?
N1 C1 1.390(4) . ?
N2 C3 1.399(4) . ?
N2 C4 1.404(4) . ?
C1 C2 1.434(4) . ?
C2 C3 1.345(5) . ?
C2 C7 1.505(4) . ?
C3 C8 1.505(5) . ?
C4 C5 1.361(5) . ?
C4 C9 1.478(5) . ?
C5 C6 1.436(4) . ?
C5 C10 1.493(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.377(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.381(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.385(4) . ?
C29 C30 1.406(4) . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.395(4) . ?
C35 C36 1.400(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.368(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.396(4) . ?
C41 C42 1.396(4) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Cl1 C47 1.761(4) . ?
Cl2 C47 1.755(4) . ?
Cl3 C47 1.748(3) . ?
C47 H47 1.0000 . ?
F4 B1 1.383(7) . ?
F1 B1 1.339(7) . ?
F1A B1 1.57(2) . ?
F4A B1 1.46(3) . ?
F2 B1 1.372(5) . ?
F3 B1 1.355(5) . ?
F5 B2 1.402(4) . ?
F6 B2 1.383(4) . ?
F7 B2 1.397(4) . ?
F8 B2 1.375(5) . ?

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
O2 Pd1 O1 92.26(8) . . ?
O2 Pd1 P1 173.26(6) . . ?
O1 Pd1 P1 87.75(6) . . ?
O2 Pd1 P2 86.84(6) . . ?
O1 Pd1 P2 164.73(6) . . ?
P1 Pd1 P2 94.92(3) . . ?
C23 P1 C17 114.57(15) . . ?
C23 P1 C11 101.48(14) . . ?
C17 P1 C11 107.56(14) . . ?
C23 P1 Pd1 112.05(10) . . ?
C17 P1 Pd1 111.60(11) . . ?
C11 P1 Pd1 108.88(10) . . ?
C35 P2 C29 106.39(15) . . ?
C35 P2 C41 106.68(14) . . ?
C29 P2 C41 106.99(15) . . ?
C35 P2 Pd1 114.71(10) . . ?
C29 P2 Pd1 118.78(9) . . ?
C41 P2 Pd1 102.37(10) . . ?
C1 O1 Pd1 121.83(19) . . ?
C6 O2 Pd1 121.48(19) . . ?
N2 N1 C6 110.1(3) . . ?
N2 N1 C1 109.4(3) . . ?
C6 N1 C1 132.7(3) . . ?
N1 N2 C3 106.9(3) . . ?
N1 N2 C4 107.1(3) . . ?
C3 N2 C4 138.4(3) . . ?
O1 C1 N1 122.1(3) . . ?
O1 C1 C2 131.8(3) . . ?
N1 C1 C2 106.1(3) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C7 129.3(3) . . ?
C1 C2 C7 123.1(3) . . ?
C2 C3 N2 109.9(3) . . ?
C2 C3 C8 129.9(3) . . ?
N2 C3 C8 120.2(3) . . ?
C5 C4 N2 108.9(3) . . ?
C5 C4 C9 130.9(4) . . ?
N2 C4 C9 120.1(3) . . ?
C4 C5 C6 107.9(3) . . ?
C4 C5 C10 130.0(3) . . ?
C6 C5 C10 122.1(3) . . ?
O2 C6 N1 123.8(3) . . ?
O2 C6 C5 130.4(3) . . ?
N1 C6 C5 105.8(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.5(3) . . ?
C12 C11 P1 117.6(2) . . ?
C16 C11 P1 121.9(2) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C22 C17 C18 118.9(3) . . ?
C22 C17 P1 126.7(3) . . ?
C18 C17 P1 114.3(3) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 P1 121.8(2) . . ?
C28 C23 P1 118.7(2) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.6(3) . . ?
C34 C29 P2 120.9(2) . . ?
C30 C29 P2 120.5(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 119.3(3) . . ?
C40 C35 P2 119.1(2) . . ?
C36 C35 P2 121.5(2) . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 P2 120.5(2) . . ?
C42 C41 P2 119.8(2) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
Cl3 C47 Cl2 111.0(2) . . ?
Cl3 C47 Cl1 109.9(2) . . ?
Cl2 C47 Cl1 109.20(19) . . ?
Cl3 C47 H47 108.9 . . ?
Cl2 C47 H47 108.9 . . ?
Cl1 C47 H47 108.9 . . ?
F1 B1 F3 116.9(6) . . ?
F1 B1 F2 108.6(4) . . ?
F3 B1 F2 110.7(4) . . ?
F1 B1 F4 96.5(7) . . ?
F3 B1 F4 107.5(4) . . ?
F2 B1 F4 116.2(6) . . ?
F3 B1 F4A 109.5(11) . . ?
F2 B1 F4A 85.4(15) . . ?
F3 B1 F1A 89.2(12) . . ?
F2 B1 F1A 107.0(9) . . ?
F4A B1 F1A 153(2) . . ?
F8 B2 F6 109.9(3) . . ?
F8 B2 F7 109.3(3) . . ?
F6 B2 F7 110.7(3) . . ?
F8 B2 F5 108.5(3) . . ?
F6 B2 F5 109.6(3) . . ?
F7 B2 F5 108.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 C3 153.8(3) . . . . ?
C1 N1 N2 C3 0.5(4) . . . . ?
C6 N1 N2 C4 -1.9(4) . . . . ?
C1 N1 N2 C4 -155.3(3) . . . . ?
Pd1 O1 C1 N1 -15.0(4) . . . . ?
Pd1 O1 C1 C2 165.9(3) . . . . ?
N2 N1 C1 O1 178.2(3) . . . . ?
C6 N1 C1 O1 33.2(5) . . . . ?
N2 N1 C1 C2 -2.5(4) . . . . ?
C6 N1 C1 C2 -147.5(4) . . . . ?
O1 C1 C2 C3 -177.2(4) . . . . ?
N1 C1 C2 C3 3.6(4) . . . . ?
O1 C1 C2 C7 1.3(6) . . . . ?
N1 C1 C2 C7 -177.9(3) . . . . ?
C1 C2 C3 N2 -3.4(5) . . . . ?
C7 C2 C3 N2 178.2(4) . . . . ?
C1 C2 C3 C8 179.4(5) . . . . ?
C7 C2 C3 C8 1.1(8) . . . . ?
N1 N2 C3 C2 1.9(5) . . . . ?
C4 N2 C3 C2 145.7(4) . . . . ?
N1 N2 C3 C8 179.3(4) . . . . ?
C4 N2 C3 C8 -36.9(7) . . . . ?
N1 N2 C4 C5 -1.1(4) . . . . ?
C3 N2 C4 C5 -144.9(4) . . . . ?
N1 N2 C4 C9 -178.0(4) . . . . ?
C3 N2 C4 C9 38.3(7) . . . . ?
N2 C4 C5 C6 3.6(4) . . . . ?
C9 C4 C5 C6 180.0(4) . . . . ?
N2 C4 C5 C10 -176.5(3) . . . . ?
C9 C4 C5 C10 -0.2(7) . . . . ?
Pd1 O2 C6 N1 9.1(4) . . . . ?
Pd1 O2 C6 C5 -169.3(3) . . . . ?
N2 N1 C6 O2 -174.7(3) . . . . ?
C1 N1 C6 O2 -29.8(5) . . . . ?
N2 N1 C6 C5 4.0(3) . . . . ?
C1 N1 C6 C5 148.9(4) . . . . ?
C4 C5 C6 O2 173.9(3) . . . . ?
C10 C5 C6 O2 -5.9(6) . . . . ?
C4 C5 C6 N1 -4.7(4) . . . . ?
C10 C5 C6 N1 175.5(3) . . . . ?
C23 P1 C11 C12 60.3(3) . . . . ?
C17 P1 C11 C12 -179.1(3) . . . . ?
Pd1 P1 C11 C12 -58.0(3) . . . . ?
C23 P1 C11 C16 -118.6(3) . . . . ?
C17 P1 C11 C16 2.0(3) . . . . ?
Pd1 P1 C11 C16 123.1(2) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 -178.5(2) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
P1 C11 C16 C15 178.4(2) . . . . ?
C23 P1 C17 C22 19.4(3) . . . . ?
C11 P1 C17 C22 -92.5(3) . . . . ?
Pd1 P1 C17 C22 148.1(3) . . . . ?
C23 P1 C17 C18 -162.8(2) . . . . ?
C11 P1 C17 C18 85.2(2) . . . . ?
Pd1 P1 C17 C18 -34.2(2) . . . . ?
C22 C17 C18 C19 -2.6(5) . . . . ?
P1 C17 C18 C19 179.5(2) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C18 C17 C22 C21 1.7(5) . . . . ?
P1 C17 C22 C21 179.3(3) . . . . ?
C17 P1 C23 C24 -44.9(3) . . . . ?
C11 P1 C23 C24 70.6(3) . . . . ?
Pd1 P1 C23 C24 -173.4(2) . . . . ?
C17 P1 C23 C28 143.3(2) . . . . ?
C11 P1 C23 C28 -101.2(2) . . . . ?
Pd1 P1 C23 C28 14.8(3) . . . . ?
C28 C23 C24 C25 -4.6(5) . . . . ?
P1 C23 C24 C25 -176.4(2) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C23 -2.2(5) . . . . ?
C24 C23 C28 C27 4.8(5) . . . . ?
P1 C23 C28 C27 176.8(2) . . . . ?
C35 P2 C29 C34 -141.0(2) . . . . ?
C41 P2 C29 C34 -27.3(3) . . . . ?
Pd1 P2 C29 C34 87.8(2) . . . . ?
C35 P2 C29 C30 40.0(3) . . . . ?
C41 P2 C29 C30 153.7(2) . . . . ?
Pd1 P2 C29 C30 -91.2(2) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
P2 C29 C30 C31 178.9(2) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C30 C29 C34 C33 0.3(4) . . . . ?
P2 C29 C34 C33 -178.7(2) . . . . ?
C29 P2 C35 C40 -154.3(2) . . . . ?
C41 P2 C35 C40 91.7(3) . . . . ?
Pd1 P2 C35 C40 -20.9(3) . . . . ?
C29 P2 C35 C36 27.6(3) . . . . ?
C41 P2 C35 C36 -86.3(3) . . . . ?
Pd1 P2 C35 C36 161.1(2) . . . . ?
C40 C35 C36 C37 1.4(5) . . . . ?
P2 C35 C36 C37 179.4(2) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 -2.0(5) . . . . ?
C37 C38 C39 C40 2.7(5) . . . . ?
C38 C39 C40 C35 -1.4(5) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
P2 C35 C40 C39 -178.7(2) . . . . ?
C35 P2 C41 C46 13.8(3) . . . . ?
C29 P2 C41 C46 -99.8(3) . . . . ?
Pd1 P2 C41 C46 134.6(2) . . . . ?
C35 P2 C41 C42 -159.3(2) . . . . ?
C29 P2 C41 C42 87.2(3) . . . . ?
Pd1 P2 C41 C42 -38.4(3) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
P2 C41 C42 C43 173.6(2) . . . . ?
C41 C42 C43 C44 -1.9(5) . . . . ?
C42 C43 C44 C45 2.4(5) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
P2 C41 C46 C45 -172.6(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'CHCl3 and hexane'
