# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2070121'
loop_
_audit_author_name
_audit_author_address
'Aline Lacoudre'
;Institut des Sciences Moleculaires (ISM)
France
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'[2-(Aminomethyl)phenyl-κ2-C,N]iodotriphenylphosphinepalladium'
_chemical_name_common            'AT486 / Compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H48 Cl2 I2 N2 P2 Pd2'
_chemical_formula_sum            'C51 H48 Cl2 I2 N2 P2 Pd2'
_chemical_formula_weight         1288.35

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'
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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.0231(8)
_cell_length_b                   22.4946(16)
_cell_length_c                   30.2437(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9540.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7259
_cell_measurement_theta_min      1.347
_cell_measurement_theta_max      26.396

_exptl_crystal_description       'little leaf'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             5040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.265
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tude'
_diffrn_measurement_device_type  'Bruker APEX Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            56885
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.347
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_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             9754
_reflns_number_gt                7259
_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       'APEX2 20133.10-0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT v8.34A (Bruker AXS Inc.)'
_computing_structure_solution    
'SUPERFLIP(Palatinus & Chapuis, 2007) EDMA(Palatinus et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0829P)²+3.2132P] 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         9754
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
I2 I 0.09879(3) 0.24851(2) 0.24430(2) 0.02986(14) Uani 1 1 d . . . . .
I1 I 0.85910(4) 0.08323(2) 0.22377(2) 0.03224(14) Uani 1 1 d . . . . .
Pd1 Pd 0.84161(3) 0.14553(2) 0.14835(2) 0.01655(13) Uani 1 1 d . . . . .
Pd2 Pd 0.17673(4) 0.18652(2) 0.17728(2) 0.01904(13) Uani 1 1 d . . . . .
P1 P 0.83770(11) 0.06584(7) 0.10272(5) 0.0162(3) Uani 1 1 d . . . . .
P2 P 0.24797(12) 0.26505(7) 0.14475(5) 0.0175(3) Uani 1 1 d . . . . .
Cl1 Cl 1.10197(17) 0.05229(12) 0.30858(7) 0.0544(6) Uani 1 1 d . . . . .
Cl2 Cl 1.01862(19) -0.05602(14) 0.34316(8) 0.0696(8) Uani 1 1 d . . . . .
N1 N 0.8469(4) 0.2217(3) 0.18833(18) 0.0251(13) Uani 1 1 d . . . . .
H1A H 0.7894 0.2270 0.2018 0.030 Uiso 1 1 calc R U . . .
H1B H 0.8916 0.2167 0.2098 0.030 Uiso 1 1 calc R U . . .
N2 N 0.1168(5) 0.1104(3) 0.2052(2) 0.0450(18) Uani 1 1 d . . . . .
H2A H 0.1239 0.1122 0.2351 0.054 Uiso 1 1 calc R U . . .
H2B H 0.0532 0.1101 0.1993 0.054 Uiso 1 1 calc R U . . .
C44 C 0.2222(4) 0.1262(3) 0.1320(2) 0.0199(14) Uani 1 1 d . . . . .
C19 C 0.8219(4) 0.2069(3) 0.0999(2) 0.0191(13) Uani 1 1 d . . . . .
C5 C 0.9115(4) 0.0747(3) 0.0536(2) 0.0163(13) Uani 1 1 d . . . . .
C38 C 0.1974(5) 0.3482(3) 0.0773(2) 0.0252(15) Uani 1 1 d . . . . .
H38 H 0.2481 0.3726 0.0875 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1014(4) 0.2601(3) 0.0842(2) 0.0215(14) Uani 1 1 d . . . . .
H42 H 0.0872 0.2236 0.0986 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8467(5) -0.0970(3) 0.1637(2) 0.0327(18) Uani 1 1 d . . . . .
H18 H 0.8024 -0.1236 0.1769 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1770(4) 0.2935(3) 0.0990(2) 0.0196(14) Uani 1 1 d . . . . .
C31 C 0.5219(5) 0.2075(3) 0.1383(2) 0.0272(16) Uani 1 1 d . . . . .
H31 H 0.5628 0.1840 0.1562 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8337(4) 0.2663(3) 0.1155(2) 0.0211(14) Uani 1 1 d . . . . .
C4 C 0.9979(5) 0.1045(3) 0.0570(2) 0.0241(15) Uani 1 1 d . . . . .
H4 H 1.0177 0.1194 0.0850 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8783(4) -0.0051(3) 0.12603(19) 0.0177(13) Uani 1 1 d . . . . .
C6 C 0.8836(5) 0.0547(3) 0.0119(2) 0.0228(14) Uani 1 1 d . . . . .
H6 H 0.8246 0.0344 0.0087 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0062(5) -0.0721(3) 0.1434(2) 0.0246(15) Uani 1 1 d . . . . .
H14 H 1.0724 -0.0812 0.1430 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8704(5) 0.2754(3) 0.1619(2) 0.0280(16) Uani 1 1 d . . . . .
H25A H 0.9403 0.2816 0.1613 0.034 Uiso 1 1 calc R U . . .
H25B H 0.8403 0.3110 0.1752 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2643(5) 0.1344(3) 0.0904(2) 0.0243(15) Uani 1 1 d . . . . .
H45 H 0.2762 0.1736 0.0802 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7189(4) 0.0469(3) 0.08218(19) 0.0188(13) Uani 1 1 d . . . . .
C20 C 0.7942(4) 0.2000(3) 0.0559(2) 0.0195(14) Uani 1 1 d . . . . .
H20 H 0.7886 0.1611 0.0439 0.023 Uiso 1 1 calc R U . . .
C46 C 0.2891(5) 0.0864(3) 0.0639(2) 0.0263(16) Uani 1 1 d . . . . .
H46 H 0.3160 0.0934 0.0356 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9743(4) -0.0193(3) 0.1255(2) 0.0207(14) Uani 1 1 d . . . . .
H15 H 1.0187 0.0075 0.1127 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9424(5) -0.1120(3) 0.1619(2) 0.0244(15) Uani 1 1 d . . . . .
H13 H 0.9640 -0.1491 0.1733 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4278(5) 0.2144(3) 0.1499(2) 0.0242(15) Uani 1 1 d . . . . .
H30 H 0.4030 0.1943 0.1750 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3679(4) 0.2514(3) 0.1242(2) 0.0181(13) Uani 1 1 d . . . . .
C8 C 0.6995(5) -0.0080(3) 0.0616(2) 0.0231(15) Uani 1 1 d . . . . .
H8 H 0.7496 -0.0359 0.0572 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2022(6) 0.3731(3) 0.1857(2) 0.0323(17) Uani 1 1 d . . . . .
H36 H 0.1466 0.3731 0.1678 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0559(5) 0.1131(3) 0.0205(2) 0.0283(16) Uani 1 1 d . . . . .
H3 H 1.1159 0.1324 0.0237 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1428(5) 0.3656(3) 0.0413(2) 0.0265(16) Uani 1 1 d . . . . .
H39 H 0.1575 0.4015 0.0262 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8156(5) -0.0446(3) 0.1468(2) 0.0262(15) Uani 1 1 d . . . . .
H17 H 0.7499 -0.0346 0.1490 0.031 Uiso 1 1 calc R U . . .
C41 C 0.0450(5) 0.2779(3) 0.0488(2) 0.0276(16) Uani 1 1 d . . . . .
H41 H -0.0075 0.2544 0.0394 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3627(6) 0.3734(4) 0.2393(2) 0.0318(17) Uani 1 1 d . . . . .
H33 H 0.4180 0.3740 0.2574 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7745(4) 0.2489(3) 0.0289(2) 0.0211(14) Uani 1 1 d . . . . .
H21 H 0.7542 0.2428 -0.0007 0.025 Uiso 1 1 calc R U . . .
C47 C 0.2754(5) 0.0291(3) 0.0779(2) 0.0300(16) Uani 1 1 d . . . . .
H47 H 0.2946 -0.0034 0.0599 0.036 Uiso 1 1 calc R U . . .
C48 C 0.2331(5) 0.0191(3) 0.1188(2) 0.0291(16) Uani 1 1 d . . . . .
H48 H 0.2232 -0.0205 0.1288 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5533(5) 0.0734(3) 0.0723(2) 0.0274(16) Uani 1 1 d . . . . .
H11 H 0.5029 0.1013 0.0755 0.033 Uiso 1 1 calc R U . . .
C50 C 0.1581(5) 0.0561(3) 0.1895(2) 0.0306(17) Uani 1 1 d . . . . .
H50A H 0.1079 0.0254 0.1866 0.037 Uiso 1 1 calc R U . . .
H50B H 0.2060 0.0416 0.2110 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6454(4) 0.0871(3) 0.0869(2) 0.0222(14) Uani 1 1 d . . . . .
H10 H 0.6574 0.1246 0.1002 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7842(5) 0.3058(3) 0.0450(2) 0.0274(16) Uani 1 1 d . . . . .
H22 H 0.7701 0.3389 0.0267 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6086(5) -0.0216(3) 0.0478(2) 0.0298(16) Uani 1 1 d . . . . .
H7 H 0.5958 -0.0590 0.0345 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0259(5) 0.0934(3) -0.0206(2) 0.0293(16) Uani 1 1 d . . . . .
H2 H 1.0643 0.1003 -0.0459 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3492(5) 0.3283(3) 0.2095(2) 0.0242(15) Uani 1 1 d . . . . .
H32 H 0.3944 0.2969 0.2076 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8148(5) 0.3145(3) 0.0882(2) 0.0273(16) Uani 1 1 d . . . . .
H23 H 0.8229 0.3538 0.0991 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4055(4) 0.2774(3) 0.0862(2) 0.0213(14) Uani 1 1 d . . . . .
H28 H 0.3660 0.3013 0.0679 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2183(6) 0.4185(4) 0.2168(2) 0.0390(19) Uani 1 1 d . . . . .
H35 H 0.1738 0.4502 0.2194 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2961(7) 0.4175(4) 0.2429(2) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.3049 0.4480 0.2642 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2695(5) 0.3282(3) 0.1819(2) 0.0239(15) Uani 1 1 d . . . . .
C40 C 0.0668(5) 0.3309(3) 0.0273(2) 0.0287(16) Uani 1 1 d . . . . .
H40 H 0.0294 0.3435 0.0028 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5370(5) 0.0186(3) 0.0533(2) 0.0296(16) Uani 1 1 d . . . . .
H12 H 0.4744 0.0087 0.0438 0.036 Uiso 1 1 calc R U . . .
C49 C 0.2052(5) 0.0663(3) 0.1452(2) 0.0244(15) Uani 1 1 d . . . . .
C27 C 0.5008(5) 0.2684(3) 0.0747(2) 0.0292(16) Uani 1 1 d . . . . .
H27 H 0.5263 0.2859 0.0486 0.035 Uiso 1 1 calc R U . . .
C1 C 0.9402(5) 0.0640(4) -0.0247(2) 0.0303(17) Uani 1 1 d . . . . .
H1 H 0.9202 0.0500 -0.0528 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5570(5) 0.2343(3) 0.1014(3) 0.0337(18) Uani 1 1 d . . . . .
H26 H 0.6223 0.2290 0.0940 0.040 Uiso 1 1 calc R U . . .
C100 C 0.9942(7) 0.0160(6) 0.3227(4) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.9600 0.0394 0.3454 0.092 Uiso 1 1 calc R U . . .
H10B H 0.9528 0.0132 0.2962 0.092 Uiso 1 1 calc R U . . .


_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
I2 Pd2 2.6921(6) . ?
I1 Pd1 2.6883(7) . ?
Pd1 C19 2.031(6) . ?
Pd1 N1 2.099(6) . ?
Pd1 P1 2.2628(17) . ?
Pd2 C44 2.031(6) . ?
Pd2 N2 2.085(6) . ?
Pd2 P2 2.2553(17) . ?
P1 C5 1.821(6) . ?
P1 C9 1.829(6) . ?
P1 C16 1.836(6) . ?
P2 C29 1.819(6) . ?
P2 C43 1.820(6) . ?
P2 C37 1.835(7) . ?
Cl1 C100 1.770(10) . ?
Cl2 C100 1.769(12) . ?
N1 C25 1.486(9) . ?
N2 C50 1.434(10) . ?
C44 C45 1.401(9) . ?
C44 C49 1.424(9) . ?
C19 C20 1.397(8) . ?
C19 C24 1.428(9) . ?
C5 C4 1.389(9) . ?
C5 C6 1.396(9) . ?
C38 C39 1.388(10) . ?
C38 C43 1.422(9) . ?
C42 C43 1.376(9) . ?
C42 C41 1.391(9) . ?
C18 C17 1.357(10) . ?
C18 C13 1.385(10) . ?
C31 C26 1.361(10) . ?
C31 C30 1.374(10) . ?
C24 C23 1.388(9) . ?
C24 C25 1.508(9) . ?
C4 C3 1.385(9) . ?
C16 C15 1.383(9) . ?
C16 C17 1.399(9) . ?
C6 C1 1.378(9) . ?
C14 C15 1.381(9) . ?
C14 C13 1.386(9) . ?
C45 C46 1.390(9) . ?
C9 C10 1.378(9) . ?
C9 C8 1.410(9) . ?
C20 C21 1.396(9) . ?
C46 C47 1.369(10) . ?
C30 C29 1.417(9) . ?
C29 C28 1.393(9) . ?
C8 C7 1.376(9) . ?
C36 C37 1.387(10) . ?
C36 C35 1.406(10) . ?
C3 C2 1.385(10) . ?
C39 C40 1.387(10) . ?
C41 C40 1.392(10) . ?
C33 C34 1.366(12) . ?
C33 C32 1.371(10) . ?
C21 C22 1.375(9) . ?
C47 C48 1.392(10) . ?
C48 C49 1.385(9) . ?
C11 C12 1.379(10) . ?
C11 C10 1.398(9) . ?
C50 C49 1.513(10) . ?
C22 C23 1.388(9) . ?
C7 C12 1.362(10) . ?
C2 C1 1.377(10) . ?
C32 C37 1.396(9) . ?
C28 C27 1.396(9) . ?
C35 C34 1.348(12) . ?
C27 C26 1.365(10) . ?

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
C19 Pd1 N1 82.3(2) . . ?
C19 Pd1 P1 95.46(19) . . ?
N1 Pd1 P1 177.53(16) . . ?
C19 Pd1 I1 168.07(18) . . ?
N1 Pd1 I1 86.20(15) . . ?
P1 Pd1 I1 96.12(5) . . ?
C44 Pd2 N2 81.5(3) . . ?
C44 Pd2 P2 95.16(18) . . ?
N2 Pd2 P2 176.39(19) . . ?
C44 Pd2 I2 168.94(18) . . ?
N2 Pd2 I2 87.50(19) . . ?
P2 Pd2 I2 95.89(5) . . ?
C5 P1 C9 105.5(3) . . ?
C5 P1 C16 103.4(3) . . ?
C9 P1 C16 102.2(3) . . ?
C5 P1 Pd1 113.4(2) . . ?
C9 P1 Pd1 114.4(2) . . ?
C16 P1 Pd1 116.6(2) . . ?
C29 P2 C43 107.7(3) . . ?
C29 P2 C37 100.8(3) . . ?
C43 P2 C37 106.4(3) . . ?
C29 P2 Pd2 115.3(2) . . ?
C43 P2 Pd2 111.4(2) . . ?
C37 P2 Pd2 114.4(2) . . ?
C25 N1 Pd1 111.2(4) . . ?
C50 N2 Pd2 113.8(4) . . ?
C45 C44 C49 116.5(6) . . ?
C45 C44 Pd2 130.5(5) . . ?
C49 C44 Pd2 113.0(5) . . ?
C20 C19 C24 116.8(6) . . ?
C20 C19 Pd1 130.6(5) . . ?
C24 C19 Pd1 112.5(4) . . ?
C4 C5 C6 117.9(6) . . ?
C4 C5 P1 119.2(5) . . ?
C6 C5 P1 122.8(5) . . ?
C39 C38 C43 119.7(6) . . ?
C43 C42 C41 122.1(6) . . ?
C17 C18 C13 120.6(7) . . ?
C42 C43 C38 118.5(6) . . ?
C42 C43 P2 118.5(5) . . ?
C38 C43 P2 123.0(5) . . ?
C26 C31 C30 120.4(7) . . ?
C23 C24 C19 120.9(6) . . ?
C23 C24 C25 120.8(6) . . ?
C19 C24 C25 118.2(6) . . ?
C3 C4 C5 121.4(6) . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 P1 119.9(5) . . ?
C17 C16 P1 121.9(5) . . ?
C1 C6 C5 121.0(6) . . ?
C15 C14 C13 120.4(6) . . ?
N1 C25 C24 108.3(6) . . ?
C46 C45 C44 121.3(6) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 P1 119.6(5) . . ?
C8 C9 P1 121.9(5) . . ?
C21 C20 C19 121.6(6) . . ?
C47 C46 C45 121.3(6) . . ?
C14 C15 C16 120.6(6) . . ?
C18 C13 C14 118.9(6) . . ?
C31 C30 C29 119.8(6) . . ?
C28 C29 C30 118.3(6) . . ?
C28 C29 P2 124.2(5) . . ?
C30 C29 P2 117.3(5) . . ?
C7 C8 C9 120.4(6) . . ?
C37 C36 C35 118.5(7) . . ?
C4 C3 C2 119.5(6) . . ?
C40 C39 C38 120.3(6) . . ?
C18 C17 C16 121.2(6) . . ?
C42 C41 C40 118.8(6) . . ?
C34 C33 C32 119.7(7) . . ?
C22 C21 C20 120.5(6) . . ?
C46 C47 C48 119.1(6) . . ?
C49 C48 C47 120.5(7) . . ?
C12 C11 C10 118.7(6) . . ?
N2 C50 C49 109.9(6) . . ?
C9 C10 C11 120.9(6) . . ?
C21 C22 C23 119.7(6) . . ?
C12 C7 C8 119.9(7) . . ?
C1 C2 C3 120.0(6) . . ?
C33 C32 C37 120.3(7) . . ?
C22 C23 C24 120.5(6) . . ?
C29 C28 C27 120.6(6) . . ?
C34 C35 C36 120.5(8) . . ?
C35 C34 C33 121.3(7) . . ?
C36 C37 C32 119.6(7) . . ?
C36 C37 P2 120.2(6) . . ?
C32 C37 P2 119.9(5) . . ?
C39 C40 C41 120.6(6) . . ?
C7 C12 C11 121.5(6) . . ?
C48 C49 C44 121.2(6) . . ?
C48 C49 C50 121.1(6) . . ?
C44 C49 C50 117.7(6) . . ?
C26 C27 C28 119.1(6) . . ?
C2 C1 C6 120.2(6) . . ?
C31 C26 C27 121.8(7) . . ?
Cl2 C100 Cl1 109.9(6) . . ?

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
C9 P1 C5 C4 162.6(5) . . . . ?
C16 P1 C5 C4 -90.5(5) . . . . ?
Pd1 P1 C5 C4 36.6(5) . . . . ?
C9 P1 C5 C6 -14.9(6) . . . . ?
C16 P1 C5 C6 92.0(6) . . . . ?
Pd1 P1 C5 C6 -140.8(5) . . . . ?
C41 C42 C43 C38 0.3(10) . . . . ?
C41 C42 C43 P2 -178.4(5) . . . . ?
C39 C38 C43 C42 -1.7(9) . . . . ?
C39 C38 C43 P2 176.9(5) . . . . ?
C29 P2 C43 C42 115.8(5) . . . . ?
C37 P2 C43 C42 -136.8(5) . . . . ?
Pd2 P2 C43 C42 -11.6(6) . . . . ?
C29 P2 C43 C38 -62.9(6) . . . . ?
C37 P2 C43 C38 44.5(6) . . . . ?
Pd2 P2 C43 C38 169.8(5) . . . . ?
C20 C19 C24 C23 2.3(9) . . . . ?
Pd1 C19 C24 C23 -174.2(5) . . . . ?
C20 C19 C24 C25 -175.7(6) . . . . ?
Pd1 C19 C24 C25 7.8(7) . . . . ?
C6 C5 C4 C3 -1.5(10) . . . . ?
P1 C5 C4 C3 -179.1(5) . . . . ?
C5 P1 C16 C15 39.3(6) . . . . ?
C9 P1 C16 C15 148.6(5) . . . . ?
Pd1 P1 C16 C15 -85.9(5) . . . . ?
C5 P1 C16 C17 -144.3(5) . . . . ?
C9 P1 C16 C17 -34.9(6) . . . . ?
Pd1 P1 C16 C17 90.6(5) . . . . ?
C4 C5 C6 C1 0.4(10) . . . . ?
P1 C5 C6 C1 177.9(5) . . . . ?
Pd1 N1 C25 C24 29.3(6) . . . . ?
C23 C24 C25 N1 157.1(6) . . . . ?
C19 C24 C25 N1 -24.9(8) . . . . ?
C49 C44 C45 C46 -0.8(10) . . . . ?
Pd2 C44 C45 C46 -178.9(5) . . . . ?
C5 P1 C9 C10 -111.4(5) . . . . ?
C16 P1 C9 C10 140.8(5) . . . . ?
Pd1 P1 C9 C10 13.9(6) . . . . ?
C5 P1 C9 C8 68.8(6) . . . . ?
C16 P1 C9 C8 -39.0(6) . . . . ?
Pd1 P1 C9 C8 -165.9(4) . . . . ?
C24 C19 C20 C21 -3.0(9) . . . . ?
Pd1 C19 C20 C21 172.8(5) . . . . ?
C44 C45 C46 C47 -1.7(10) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C17 C16 C15 C14 2.5(9) . . . . ?
P1 C16 C15 C14 179.1(5) . . . . ?
C17 C18 C13 C14 1.3(11) . . . . ?
C15 C14 C13 C18 -2.4(10) . . . . ?
C26 C31 C30 C29 -2.6(10) . . . . ?
C31 C30 C29 C28 3.6(10) . . . . ?
C31 C30 C29 P2 -173.3(5) . . . . ?
C43 P2 C29 C28 20.4(6) . . . . ?
C37 P2 C29 C28 -90.9(6) . . . . ?
Pd2 P2 C29 C28 145.4(5) . . . . ?
C43 P2 C29 C30 -162.9(5) . . . . ?
C37 P2 C29 C30 85.8(5) . . . . ?
Pd2 P2 C29 C30 -37.8(6) . . . . ?
C10 C9 C8 C7 -1.9(9) . . . . ?
P1 C9 C8 C7 177.9(5) . . . . ?
C5 C4 C3 C2 2.3(11) . . . . ?
C43 C38 C39 C40 1.9(10) . . . . ?
C13 C18 C17 C16 1.8(11) . . . . ?
C15 C16 C17 C18 -3.7(10) . . . . ?
P1 C16 C17 C18 179.8(6) . . . . ?
C43 C42 C41 C40 0.9(10) . . . . ?
C19 C20 C21 C22 1.6(10) . . . . ?
C45 C46 C47 C48 2.1(11) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
Pd2 N2 C50 C49 -22.1(8) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
P1 C9 C10 C11 -178.7(5) . . . . ?
C12 C11 C10 C9 0.4(10) . . . . ?
C20 C21 C22 C23 0.7(10) . . . . ?
C9 C8 C7 C12 1.2(10) . . . . ?
C4 C3 C2 C1 -2.0(11) . . . . ?
C34 C33 C32 C37 2.1(10) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C19 C24 C23 C22 -0.2(10) . . . . ?
C25 C24 C23 C22 177.7(6) . . . . ?
C30 C29 C28 C27 -2.1(10) . . . . ?
P2 C29 C28 C27 174.6(5) . . . . ?
C37 C36 C35 C34 -1.6(12) . . . . ?
C36 C35 C34 C33 1.6(12) . . . . ?
C32 C33 C34 C35 -1.8(12) . . . . ?
C35 C36 C37 C32 1.9(11) . . . . ?
C35 C36 C37 P2 175.6(5) . . . . ?
C33 C32 C37 C36 -2.1(10) . . . . ?
C33 C32 C37 P2 -175.8(5) . . . . ?
C29 P2 C37 C36 143.9(6) . . . . ?
C43 P2 C37 C36 31.6(6) . . . . ?
Pd2 P2 C37 C36 -91.8(6) . . . . ?
C29 P2 C37 C32 -42.4(6) . . . . ?
C43 P2 C37 C32 -154.7(5) . . . . ?
Pd2 P2 C37 C32 81.9(5) . . . . ?
C38 C39 C40 C41 -0.7(11) . . . . ?
C42 C41 C40 C39 -0.7(10) . . . . ?
C8 C7 C12 C11 0.4(11) . . . . ?
C10 C11 C12 C7 -1.1(11) . . . . ?
C47 C48 C49 C44 -2.4(10) . . . . ?
C47 C48 C49 C50 179.3(6) . . . . ?
C45 C44 C49 C48 2.8(10) . . . . ?
Pd2 C44 C49 C48 -178.7(5) . . . . ?
C45 C44 C49 C50 -178.9(6) . . . . ?
Pd2 C44 C49 C50 -0.4(8) . . . . ?
N2 C50 C49 C48 -166.7(7) . . . . ?
N2 C50 C49 C44 15.0(9) . . . . ?
C29 C28 C27 C26 -0.5(10) . . . . ?
C3 C2 C1 C6 0.9(11) . . . . ?
C5 C6 C1 C2 -0.1(11) . . . . ?
C30 C31 C26 C27 -0.1(11) . . . . ?
C28 C27 C26 C31 1.7(11) . . . . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.180



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Et2O'
