# Electronic Supplementary Material (ESI) for Energy Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2282395'
loop_
_audit_author_name
_audit_author_address
'Peter Brueggeller'
;The Cambridge Structural Database
Austria
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Pd(II)Cl(PNP-C2-H)](PF6)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H37 Br0.44 Cl0.56 N O4 P2 Pd, F6 P, 0.83(C H2 Cl2), 1.89(O)'
_chemical_formula_sum            'C32.83 H38.66 Br0.44 Cl2.22 F6 N O5.89 P3 Pd'
_chemical_formula_weight         968.49


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'
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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4218(2)
_cell_length_b                   24.4829(4)
_cell_length_c                   14.1789(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.2767(4)
_cell_angle_gamma                90
_cell_volume                     3961.14(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    64837
_cell_measurement_theta_min      4.872
_cell_measurement_theta_max      52.746

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1951.3
_exptl_transmission_factor_min   0.605
_exptl_transmission_factor_max   0.647
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            88300
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7165
_reflns_number_gt                6673
_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       'Bruker Apex III'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex III'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Shelxle
_computing_publication_material  SHELXL-2014/7
_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)+(0.0169P)²+11.7131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     2021/8
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7010
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54337(2) 0.69246(2) 0.57336(2) 0.02023(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46967(5) 0.72949(2) 0.40557(4) 0.0340(2) Uani 0.564(3) 1 d . . P . .
Br1 Br 0.46967(5) 0.72949(2) 0.40557(4) 0.0340(2) Uani 0.436(3) 1 d . . P . .
P1 P 0.72992(7) 0.68060(3) 0.57992(6) 0.02235(17) Uani 1 1 d . . . . .
P2 P 0.37007(7) 0.69848(3) 0.59722(6) 0.02298(17) Uani 1 1 d . . . . .
N1 N 0.6120(2) 0.66031(12) 0.7203(2) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.608(3) 0.6277(16) 0.710(3) 0.025(10) Uiso 1 1 d . . . . .
C1 C 0.8080(3) 0.65976(14) 0.7142(2) 0.0282(7) Uani 1 1 d . . . . .
H1A H 0.8214 0.6198 0.7176 0.034 Uiso 1 1 calc R U . . .
H1B H 0.8853 0.6781 0.7434 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7372(3) 0.67477(14) 0.7765(2) 0.0281(7) Uani 1 1 d . . . . .
H2A H 0.7689 0.6552 0.8430 0.034 Uiso 1 1 calc R U . . .
H2B H 0.7442 0.7145 0.7909 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5418(3) 0.67377(15) 0.7817(2) 0.0283(7) Uani 1 1 d . . . . .
H3A H 0.5523 0.7128 0.8013 0.034 Uiso 1 1 calc R U . . .
H3B H 0.5700 0.6517 0.8454 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4129(3) 0.66218(15) 0.7203(2) 0.0287(7) Uani 1 1 d . . . . .
H4A H 0.3657 0.6752 0.7581 0.034 Uiso 1 1 calc R U . . .
H4B H 0.3999 0.6224 0.7084 0.034 Uiso 1 1 calc R U . . .
O1 O 0.9501(2) 0.62252(11) 0.6039(2) 0.0422(6) Uani 1 1 d . . . . .
O2 O 0.7320(2) 0.78673(9) 0.66367(19) 0.0328(5) Uani 1 1 d . . . . .
O3 O 0.3644(2) 0.58969(10) 0.5319(2) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.2010(2) 0.73388(11) 0.6902(2) 0.0382(6) Uani 1 1 d . . . . .
C11 C 0.7499(3) 0.62691(14) 0.4998(3) 0.0304(7) Uani 1 1 d . . . . .
C12 C 0.8593(3) 0.60281(15) 0.5209(3) 0.0361(8) Uani 1 1 d . . . . .
C13 C 0.8690(4) 0.56209(16) 0.4563(4) 0.0491(11) Uani 1 1 d . . . . .
H13 H 0.9426 0.5451 0.4705 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7723(5) 0.54644(18) 0.3721(4) 0.0574(12) Uani 1 1 d . . . . .
H14 H 0.7802 0.5187 0.3284 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6643(4) 0.56983(17) 0.3492(3) 0.0512(11) Uani 1 1 d . . . . .
H15 H 0.5984 0.5587 0.2902 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6532(3) 0.60999(15) 0.4141(3) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.5788 0.6261 0.3998 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0626(4) 0.5991(2) 0.6278(4) 0.0552(12) Uani 1 1 d . . . . .
H17A H 1.0597 0.5600 0.6409 0.083 Uiso 1 1 calc R U . . .
H17B H 1.1198 0.6168 0.6891 0.083 Uiso 1 1 calc R U . . .
H17C H 1.0858 0.6044 0.5700 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8007(3) 0.74035(13) 0.5556(2) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.7922(3) 0.78956(14) 0.6020(2) 0.0258(7) Uani 1 1 d . . . . .
C23 C 0.8426(3) 0.83703(15) 0.5845(3) 0.0365(8) Uani 1 1 d . . . . .
H23 H 0.8369 0.8703 0.6166 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9011(3) 0.83492(16) 0.5196(3) 0.0428(10) Uani 1 1 d . . . . .
H24 H 0.9357 0.8672 0.5070 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9102(3) 0.78686(17) 0.4726(3) 0.0393(9) Uani 1 1 d . . . . .
H25 H 0.9506 0.7862 0.4280 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8602(3) 0.73965(15) 0.4906(3) 0.0311(7) Uani 1 1 d . . . . .
H26 H 0.8666 0.7065 0.4584 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7176(4) 0.83608(16) 0.7128(3) 0.0460(10) Uani 1 1 d . . . . .
H27A H 0.6763 0.8634 0.6604 0.069 Uiso 1 1 calc R U . . .
H27B H 0.7947 0.8503 0.7575 0.069 Uiso 1 1 calc R U . . .
H27C H 0.6720 0.8282 0.7540 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2432(3) 0.66528(13) 0.5039(2) 0.0237(7) Uani 1 1 d . . . . .
C32 C 0.2572(3) 0.61152(14) 0.4766(3) 0.0283(7) Uani 1 1 d . . . . .
C33 C 0.1669(3) 0.58465(15) 0.3997(3) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.1773 0.5484 0.3810 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0618(3) 0.61123(16) 0.3507(3) 0.0363(8) Uani 1 1 d . . . . .
H34 H -0.0007 0.5928 0.2983 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0451(3) 0.66438(16) 0.3761(3) 0.0346(8) Uani 1 1 d . . . . .
H35 H -0.0279 0.6822 0.3414 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1365(3) 0.69133(14) 0.4530(3) 0.0280(7) Uani 1 1 d . . . . .
H36 H 0.1259 0.7278 0.4707 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3924(5) 0.5382(2) 0.5026(4) 0.0675(15) Uani 1 1 d . . . . .
H37A H 0.3360 0.5109 0.5053 0.101 Uiso 1 1 calc R U . . .
H37B H 0.4716 0.5276 0.5497 0.101 Uiso 1 1 calc R U . . .
H37C H 0.3892 0.5404 0.4325 0.101 Uiso 1 1 calc R U . . .
C41 C 0.3263(3) 0.76670(14) 0.6145(2) 0.0271(7) Uani 1 1 d . . . . .
C42 C 0.2460(3) 0.77769(15) 0.6597(3) 0.0321(8) Uani 1 1 d . . . . .
C43 C 0.2162(3) 0.83157(18) 0.6709(3) 0.0460(10) Uani 1 1 d . . . . .
H43 H 0.1633 0.8393 0.7026 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2645(4) 0.87350(18) 0.6353(3) 0.0500(11) Uani 1 1 d . . . . .
H44 H 0.2442 0.9102 0.6430 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3408(4) 0.86359(16) 0.5891(3) 0.0465(10) Uani 1 1 d . . . . .
H45 H 0.3714 0.8930 0.5637 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3730(3) 0.81019(15) 0.5799(3) 0.0344(8) Uani 1 1 d . . . . .
H46 H 0.4276 0.8033 0.5495 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1221(3) 0.7434(2) 0.7403(3) 0.0457(10) Uani 1 1 d . . . . .
H47A H 0.0514 0.7617 0.6927 0.069 Uiso 1 1 calc R U . . .
H47B H 0.1606 0.7666 0.8007 0.069 Uiso 1 1 calc R U . . .
H47C H 0.1006 0.7085 0.7618 0.069 Uiso 1 1 calc R U . . .
P3 P 0.32300(18) 0.49325(5) 0.19362(11) 0.0856(6) Uani 1 1 d . . . . .
F1 F 0.4421(5) 0.46026(16) 0.2274(4) 0.1403(19) Uani 1 1 d . . . . .
F2 F 0.3445(9) 0.52256(17) 0.1056(4) 0.222(4) Uani 1 1 d . . . . .
F3 F 0.2533(6) 0.44575(15) 0.1214(3) 0.185(3) Uani 1 1 d . . . . .
F4 F 0.2057(4) 0.52653(16) 0.1691(5) 0.166(3) Uani 1 1 d . . . . .
F5 F 0.3037(4) 0.46315(14) 0.2845(3) 0.1032(13) Uani 1 1 d . . . . .
F6 F 0.3892(3) 0.54111(12) 0.2678(3) 0.0867(10) Uani 1 1 d . . . . .
Cl2 Cl 0.05500(19) 0.61549(9) -0.07428(16) 0.1066(8) Uani 0.83 1 d . . P . .
Cl3 Cl 0.0592(3) 0.51253(10) -0.1679(2) 0.1356(11) Uani 0.83 1 d . . P . .
C5 C 0.0419(13) 0.5444(4) -0.0800(9) 0.174(6) Uani 0.83 1 d . . P . .
H5A H 0.0990 0.5297 -0.0142 0.208 Uiso 0.83 1 calc R U P . .
H5B H -0.0372 0.5353 -0.0833 0.208 Uiso 0.83 1 calc R U P . .
O5 O 0.3319(6) 0.53702(19) -0.1381(4) 0.119(2) Uani 0.95 1 d . . P . .
O6 O 0.4460(8) 0.4848(7) -0.0572(8) 0.242(7) Uani 0.77 1 d . . P . .
O7 O 0.190(2) 0.5418(10) -0.1212(15) 0.077(7) Uani 0.17 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 N1 2.070(3) . ?
Pd1 P1 2.3005(8) . ?
Pd1 P2 2.3122(8) . ?
Pd1 Cl1 2.3661(6) . ?
P1 C21 1.808(3) . ?
P1 C11 1.818(3) . ?
P1 C1 1.834(3) . ?
P2 C31 1.802(3) . ?
P2 C41 1.803(3) . ?
P2 C4 1.840(3) . ?
N1 C2 1.483(4) . ?
N1 C3 1.492(4) . ?
N1 H1 0.81(4) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O1 C12 1.357(5) . ?
O1 C17 1.422(4) . ?
O2 C22 1.359(4) . ?
O2 C27 1.441(4) . ?
O3 C32 1.360(4) . ?
O3 C37 1.413(5) . ?
O4 C42 1.357(5) . ?
O4 C47 1.439(4) . ?
C11 C16 1.392(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.373(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.391(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.389(4) . ?
C31 C32 1.402(5) . ?
C32 C33 1.383(5) . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.392(5) . ?
C41 C42 1.409(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
P3 F2 1.551(5) . ?
P3 F3 1.565(4) . ?
P3 F6 1.572(3) . ?
P3 F5 1.583(4) . ?
P3 F4 1.584(5) . ?
P3 F1 1.584(5) . ?
Cl2 C5 1.747(10) . ?
Cl3 C5 1.555(13) . ?
Cl3 O7 1.66(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 O6 1.806(18) 3_665 ?

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
N1 Pd1 P1 84.47(8) . . ?
N1 Pd1 P2 85.06(8) . . ?
P1 Pd1 P2 169.52(3) . . ?
N1 Pd1 Cl1 178.58(8) . . ?
P1 Pd1 Cl1 94.15(3) . . ?
P2 Pd1 Cl1 96.32(3) . . ?
C21 P1 C11 105.60(15) . . ?
C21 P1 C1 108.98(15) . . ?
C11 P1 C1 107.50(16) . . ?
C21 P1 Pd1 116.61(10) . . ?
C11 P1 Pd1 116.77(12) . . ?
C1 P1 Pd1 100.85(11) . . ?
C31 P2 C41 107.13(15) . . ?
C31 P2 C4 108.66(15) . . ?
C41 P2 C4 107.94(16) . . ?
C31 P2 Pd1 117.30(10) . . ?
C41 P2 Pd1 115.29(11) . . ?
C4 P2 Pd1 99.84(11) . . ?
C2 N1 C3 111.4(3) . . ?
C2 N1 Pd1 112.2(2) . . ?
C3 N1 Pd1 113.6(2) . . ?
C2 N1 H1 108(3) . . ?
C3 N1 H1 109(3) . . ?
Pd1 N1 H1 103(3) . . ?
C2 C1 P1 110.3(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 110.8(3) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 110.6(3) . . ?
N1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 P2 107.3(2) . . ?
C3 C4 H4A 110.2 . . ?
P2 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
P2 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C12 O1 C17 117.7(3) . . ?
C22 O2 C27 118.3(3) . . ?
C32 O3 C37 118.7(3) . . ?
C42 O4 C47 118.4(3) . . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 P1 118.5(3) . . ?
C12 C11 P1 122.1(3) . . ?
O1 C12 C13 124.6(3) . . ?
O1 C12 C11 116.0(3) . . ?
C13 C12 C11 119.4(4) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P1 122.8(3) . . ?
C22 C21 P1 118.4(2) . . ?
O2 C22 C23 124.0(3) . . ?
O2 C22 C21 115.0(3) . . ?
C23 C22 C21 121.0(3) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P2 123.6(3) . . ?
C32 C31 P2 117.3(2) . . ?
O3 C32 C33 124.9(3) . . ?
O3 C32 C31 114.2(3) . . ?
C33 C32 C31 120.9(3) . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.4(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.9(3) . . ?
C46 C41 P2 118.0(3) . . ?
C42 C41 P2 123.0(3) . . ?
O4 C42 C43 123.4(3) . . ?
O4 C42 C41 116.7(3) . . ?
C43 C42 C41 120.0(4) . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 119.5(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F2 P3 F3 92.5(3) . . ?
F2 P3 F6 89.0(3) . . ?
F3 P3 F6 177.8(4) . . ?
F2 P3 F5 178.9(4) . . ?
F3 P3 F5 87.9(3) . . ?
F6 P3 F5 90.56(19) . . ?
F2 P3 F4 91.2(4) . . ?
F3 P3 F4 90.9(3) . . ?
F6 P3 F4 87.5(2) . . ?
F5 P3 F4 89.8(3) . . ?
F2 P3 F1 92.4(4) . . ?
F3 P3 F1 91.6(3) . . ?
F6 P3 F1 89.9(3) . . ?
F5 P3 F1 86.6(2) . . ?
F4 P3 F1 175.5(3) . . ?
C5 Cl3 O7 83.6(10) . . ?
Cl3 C5 Cl2 119.8(9) . . ?
Cl3 C5 H5A 107.4 . . ?
Cl2 C5 H5A 107.4 . . ?
Cl3 C5 H5B 107.4 . . ?
Cl2 C5 H5B 107.4 . . ?
H5A C5 H5B 106.9 . . ?

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
C21 P1 C1 C2 105.7(2) . . . . ?
C11 P1 C1 C2 -140.4(2) . . . . ?
Pd1 P1 C1 C2 -17.6(3) . . . . ?
C3 N1 C2 C1 178.8(3) . . . . ?
Pd1 N1 C2 C1 -52.7(3) . . . . ?
P1 C1 C2 N1 44.4(3) . . . . ?
C2 N1 C3 C4 176.3(3) . . . . ?
Pd1 N1 C3 C4 48.5(3) . . . . ?
N1 C3 C4 P2 -53.2(3) . . . . ?
C31 P2 C4 C3 156.5(2) . . . . ?
C41 P2 C4 C3 -87.7(3) . . . . ?
Pd1 P2 C4 C3 33.1(2) . . . . ?
C21 P1 C11 C16 -108.1(3) . . . . ?
C1 P1 C11 C16 135.6(3) . . . . ?
Pd1 P1 C11 C16 23.3(3) . . . . ?
C21 P1 C11 C12 71.1(3) . . . . ?
C1 P1 C11 C12 -45.2(3) . . . . ?
Pd1 P1 C11 C12 -157.5(3) . . . . ?
C17 O1 C12 C13 -1.3(6) . . . . ?
C17 O1 C12 C11 -179.9(3) . . . . ?
C16 C11 C12 O1 178.2(3) . . . . ?
P1 C11 C12 O1 -1.0(5) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
P1 C11 C12 C13 -179.7(3) . . . . ?
O1 C12 C13 C14 -177.7(4) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
P1 C11 C16 C15 178.8(3) . . . . ?
C11 P1 C21 C26 -2.6(3) . . . . ?
C1 P1 C21 C26 112.7(3) . . . . ?
Pd1 P1 C21 C26 -134.1(2) . . . . ?
C11 P1 C21 C22 175.6(2) . . . . ?
C1 P1 C21 C22 -69.2(3) . . . . ?
Pd1 P1 C21 C22 44.1(3) . . . . ?
C27 O2 C22 C23 1.1(5) . . . . ?
C27 O2 C22 C21 -178.9(3) . . . . ?
C26 C21 C22 O2 179.6(3) . . . . ?
P1 C21 C22 O2 1.3(4) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
P1 C21 C22 C23 -178.6(3) . . . . ?
O2 C22 C23 C24 -179.6(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
P1 C21 C26 C25 178.3(3) . . . . ?
C41 P2 C31 C36 3.9(3) . . . . ?
C4 P2 C31 C36 120.2(3) . . . . ?
Pd1 P2 C31 C36 -127.6(3) . . . . ?
C41 P2 C31 C32 178.8(2) . . . . ?
C4 P2 C31 C32 -64.8(3) . . . . ?
Pd1 P2 C31 C32 47.4(3) . . . . ?
C37 O3 C32 C33 7.5(5) . . . . ?
C37 O3 C32 C31 -172.7(4) . . . . ?
C36 C31 C32 O3 -179.3(3) . . . . ?
P2 C31 C32 O3 5.4(4) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
P2 C31 C32 C33 -174.8(3) . . . . ?
O3 C32 C33 C34 179.0(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
P2 C31 C36 C35 175.0(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C31 P2 C41 C46 -111.8(3) . . . . ?
C4 P2 C41 C46 131.4(3) . . . . ?
Pd1 P2 C41 C46 20.8(3) . . . . ?
C31 P2 C41 C42 67.1(3) . . . . ?
C4 P2 C41 C42 -49.7(3) . . . . ?
Pd1 P2 C41 C42 -160.3(2) . . . . ?
C47 O4 C42 C43 -2.6(5) . . . . ?
C47 O4 C42 C41 177.6(3) . . . . ?
C46 C41 C42 O4 178.6(3) . . . . ?
P2 C41 C42 O4 -0.3(4) . . . . ?
C46 C41 C42 C43 -1.2(5) . . . . ?
P2 C41 C42 C43 179.9(3) . . . . ?
O4 C42 C43 C44 -178.4(4) . . . . ?
C41 C42 C43 C44 1.3(6) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C44 C45 C46 C41 1.7(6) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
P2 C41 C46 C45 178.7(3) . . . . ?
O7 Cl3 C5 Cl2 58.3(10) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.074



