# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_comp2d_PPV355
_database_code_depnum_ccdc_archive 'CCDC 1859578'
loop_
_audit_author_name
_audit_author_address
'Rybalova T.V'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis(triphenylphosphine)[3-(3-oxo-2,4-diphenyl-verdazyl-6-yl)phenyl]palladium (II) iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 I N4 O P2 Pd [+solvent]'
_chemical_formula_sum            'C56 H44 I N4 O P2 Pd [+solvent]'
_chemical_formula_weight         1084.19

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.2359(6)
_cell_length_b                   11.9907(10)
_cell_length_c                   23.8581(18)
_cell_angle_alpha                85.044(4)
_cell_angle_beta                 81.344(3)
_cell_angle_gamma                75.570(4)
_cell_volume                     2526.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.084
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38930
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8857
_reflns_number_gt                7200
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+8.4372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8857
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 203 54 'C6 H14/C7 H16'
_platon_squeeze_details          
;
;

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 0.34941(4) 0.22209(3) 0.31451(2) 0.02554(12) Uani 1 1 d . . . . .
I1 I 0.58397(5) 0.21725(4) 0.37003(2) 0.04345(14) Uani 1 1 d . . . . .
P1 P 0.41348(16) 0.02217(12) 0.30641(6) 0.0277(3) Uani 1 1 d . . . . .
P2 P 0.27252(16) 0.42314(12) 0.31351(6) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.2629(5) 0.2864(4) -0.05898(17) 0.0536(12) Uani 1 1 d . . . . .
N1 N 0.3039(5) 0.2131(4) 0.08578(19) 0.0372(11) Uani 1 1 d . . . . .
N2 N 0.3335(6) 0.2200(4) 0.02783(19) 0.0378(11) Uani 1 1 d . . . . .
N3 N 0.0829(6) 0.3006(4) 0.01892(19) 0.0390(12) Uani 1 1 d . . . . .
C33 C 0.0761(7) 0.4850(5) 0.3027(2) 0.0371(13) Uani 1 1 d . . . . .
C1 C 0.5578(6) -0.0190(5) 0.2458(2) 0.0307(12) Uani 1 1 d . . . . .
C2 C 0.6330(7) 0.0616(5) 0.2194(3) 0.0456(15) Uani 1 1 d . . . . .
H5 H 0.6134 0.1343 0.2338 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7386(8) 0.0339(6) 0.1711(3) 0.0569(19) Uani 1 1 d . . . . .
H4 H 0.7889 0.0885 0.1537 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7688(8) -0.0729(6) 0.1492(3) 0.0520(17) Uani 1 1 d . . . . .
H3 H 0.8380 -0.0908 0.1168 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6940(7) -0.1536(6) 0.1763(3) 0.0480(16) Uani 1 1 d . . . . .
H2 H 0.7136 -0.2263 0.1620 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5916(7) -0.1276(5) 0.2241(3) 0.0406(14) Uani 1 1 d . . . . .
H1 H 0.5441 -0.1834 0.2421 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4874(6) -0.0611(5) 0.3681(2) 0.0327(12) Uani 1 1 d . . . . .
C8 C 0.4064(8) -0.0368(5) 0.4211(3) 0.0444(15) Uani 1 1 d . . . . .
H10 H 0.3177 0.0210 0.4243 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4555(9) -0.0971(6) 0.4686(3) 0.0532(18) Uani 1 1 d . . . . .
H9 H 0.3976 -0.0825 0.5038 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5878(10) -0.1780(6) 0.4649(3) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.6205 -0.2181 0.4976 0.077 Uiso 1 1 calc R U . . .
C11 C 0.6733(9) -0.2011(7) 0.4137(3) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.7656 -0.2549 0.4117 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6228(8) -0.1442(6) 0.3637(3) 0.0493(16) Uani 1 1 d . . . . .
H6 H 0.6789 -0.1618 0.3284 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2637(6) -0.0451(5) 0.2928(2) 0.0354(13) Uani 1 1 d . . . . .
C14 C 0.2282(8) -0.0419(5) 0.2382(3) 0.0471(16) Uani 1 1 d . . . . .
H15 H 0.2849 -0.0114 0.2080 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1073(8) -0.0844(6) 0.2290(4) 0.0577(19) Uani 1 1 d . . . . .
H14 H 0.0832 -0.0808 0.1923 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0258(9) -0.1297(8) 0.2708(4) 0.078(3) Uani 1 1 d . . . . .
H13 H -0.0533 -0.1591 0.2636 0.094 Uiso 1 1 calc R U . . .
C17 C 0.0592(10) -0.1328(9) 0.3250(5) 0.093(3) Uani 1 1 d . . . . .
H12 H -0.0003 -0.1622 0.3547 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1813(9) -0.0925(8) 0.3367(4) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.2056 -0.0979 0.3734 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1911(6) 0.2290(4) 0.2640(2) 0.0283(11) Uani 1 1 d . . . . .
C20 C 0.2273(6) 0.2372(5) 0.2051(2) 0.0299(12) Uani 1 1 d . . . . .
H30 H 0.3254 0.2390 0.1895 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1193(6) 0.2429(4) 0.1688(2) 0.0293(12) Uani 1 1 d . . . . .
C22 C -0.0274(7) 0.2412(5) 0.1928(2) 0.0399(14) Uani 1 1 d . . . . .
H18 H -0.1009 0.2460 0.1695 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0643(7) 0.2325(6) 0.2509(3) 0.0422(15) Uani 1 1 d . . . . .
H17 H -0.1626 0.2317 0.2665 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0438(6) 0.2250(5) 0.2858(2) 0.0354(13) Uani 1 1 d . . . . .
H16 H 0.0179 0.2172 0.3248 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1588(7) 0.2510(5) 0.1067(2) 0.0338(13) Uani 1 1 d . . . . .
C26 C 0.2283(8) 0.2695(5) -0.0081(2) 0.0401(14) Uani 1 1 d . . . . .
C27 C -0.0440(7) 0.3585(6) -0.0109(2) 0.0421(15) Uani 1 1 d . . . . .
C28 C -0.1643(7) 0.4346(6) 0.0180(3) 0.0453(15) Uani 1 1 d . . . . .
H23 H -0.1618 0.4514 0.0552 0.054 Uiso 1 1 calc R U . . .
C29 C -0.2859(9) 0.4844(6) -0.0086(3) 0.0599(19) Uani 1 1 d . . . . .
H22 H -0.3687 0.5328 0.0113 0.072 Uiso 1 1 calc R U . . .
C30 C -0.2903(10) 0.4654(8) -0.0642(4) 0.074(2) Uani 1 1 d . . . . .
H19 H -0.3728 0.5025 -0.0825 0.089 Uiso 1 1 calc R U . . .
C31 C -0.1700(11) 0.3903(9) -0.0919(3) 0.078(3) Uani 1 1 d . . . . .
H21 H -0.1719 0.3754 -0.1293 0.093 Uiso 1 1 calc R U . . .
C32 C -0.0487(9) 0.3371(7) -0.0665(3) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.0316 0.2862 -0.0863 0.073 Uiso 1 1 calc R U . . .
N4 N 0.0446(6) 0.2912(5) 0.0768(2) 0.0418(12) Uani 1 1 d . . . . .
C34 C 0.4912(7) 0.1761(5) 0.0059(3) 0.0427(15) Uani 1 1 d . . . . .
C35 C 0.5997(8) 0.1900(7) 0.0361(3) 0.0587(19) Uani 1 1 d . . . . .
H29 H 0.5717 0.2315 0.0687 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7485(9) 0.1434(8) 0.0187(4) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.8211 0.1518 0.0401 0.097 Uiso 1 1 calc R U . . .
C37 C 0.7915(11) 0.0847(8) -0.0298(4) 0.086(3) Uani 1 1 d . . . . .
H27 H 0.8932 0.0551 -0.0421 0.103 Uiso 1 1 calc R U . . .
C38 C 0.6831(11) 0.0694(7) -0.0605(4) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.7129 0.0282 -0.0933 0.089 Uiso 1 1 calc R U . . .
C39 C 0.5306(9) 0.1142(6) -0.0435(3) 0.0591(19) Uani 1 1 d . . . . .
H25 H 0.4576 0.1035 -0.0640 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2892(7) 0.4880(5) 0.3779(3) 0.0398(14) Uani 1 1 d . . . . .
C41 C 0.2456(10) 0.4409(6) 0.4296(3) 0.065(2) Uani 1 1 d . . . . .
H31 H 0.2093 0.3748 0.4314 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2533(13) 0.4883(8) 0.4798(4) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.2197 0.4552 0.5145 0.108 Uiso 1 1 calc R U . . .
C43 C 0.3093(15) 0.5820(9) 0.4785(4) 0.107(4) Uani 1 1 d . . . . .
H33 H 0.3143 0.6145 0.5119 0.129 Uiso 1 1 calc R U . . .
C44 C 0.3592(14) 0.6289(8) 0.4264(4) 0.097(3) Uani 1 1 d . . . . .
H35 H 0.4035 0.6909 0.4251 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3448(9) 0.5862(7) 0.3770(3) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.3722 0.6227 0.3425 0.077 Uiso 1 1 calc R U . . .
C46 C 0.3784(6) 0.4864(5) 0.2544(2) 0.0329(12) Uani 1 1 d . . . . .
C47 C 0.3373(7) 0.6031(5) 0.2355(3) 0.0416(14) Uani 1 1 d . . . . .
H40 H 0.2529 0.6522 0.2542 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4215(9) 0.6448(6) 0.1897(3) 0.0519(18) Uani 1 1 d . . . . .
H39 H 0.3933 0.7223 0.1781 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5449(9) 0.5755(7) 0.1609(3) 0.0564(19) Uani 1 1 d . . . . .
H38 H 0.5992 0.6049 0.1295 0.068 Uiso 1 1 calc R U . . .
C50 C 0.5882(8) 0.4613(6) 0.1789(3) 0.0530(17) Uani 1 1 d . . . . .
H37 H 0.6728 0.4132 0.1598 0.064 Uiso 1 1 calc R U . . .
C51 C 0.5068(7) 0.4184(5) 0.2248(3) 0.0439(15) Uani 1 1 d . . . . .
H36 H 0.5386 0.3413 0.2366 0.053 Uiso 1 1 calc R U . . .
C52 C -0.0384(8) 0.4985(7) 0.3478(4) 0.068(2) Uani 1 1 d . . . . .
H41 H -0.0157 0.4838 0.3848 0.082 Uiso 1 1 calc R U . . .
C53 C -0.1906(9) 0.5347(9) 0.3376(4) 0.090(3) Uani 1 1 d . . . . .
H45 H -0.2680 0.5445 0.3679 0.108 Uiso 1 1 calc R U . . .
C54 C -0.2229(9) 0.5547(7) 0.2850(5) 0.077(3) Uani 1 1 d . . . . .
H42 H -0.3235 0.5769 0.2789 0.092 Uiso 1 1 calc R U . . .
C55 C -0.1131(9) 0.5438(6) 0.2393(4) 0.066(2) Uani 1 1 d . . . . .
H43 H -0.1384 0.5601 0.2027 0.079 Uiso 1 1 calc R U . . .
C56 C 0.0377(8) 0.5078(5) 0.2483(3) 0.0470(16) Uani 1 1 d . . . . .
H44 H 0.1133 0.4990 0.2174 0.056 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
Pd1 C19 2.013(5) . ?
Pd1 P2 2.3362(14) . ?
Pd1 P1 2.3394(14) . ?
Pd1 I1 2.6905(5) . ?
P1 C1 1.824(5) . ?
P1 C7 1.827(5) . ?
P1 C13 1.846(6) . ?
P2 C46 1.814(6) . ?
P2 C40 1.823(6) . ?
P2 C33 1.829(6) . ?
O1 C26 1.220(7) . ?
N1 C25 1.336(7) . ?
N1 N2 1.368(6) . ?
N2 C26 1.381(8) . ?
N2 C34 1.452(8) . ?
N3 C26 1.375(8) . ?
N3 N4 1.376(7) . ?
N3 C27 1.456(7) . ?
C33 C52 1.380(10) . ?
C33 C56 1.383(9) . ?
C1 C2 1.382(8) . ?
C1 C6 1.389(8) . ?
C2 C3 1.398(9) . ?
C2 H5 0.9300 . ?
C3 C4 1.373(9) . ?
C3 H4 0.9300 . ?
C4 C5 1.386(10) . ?
C4 H3 0.9300 . ?
C5 C6 1.371(9) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C8 1.382(8) . ?
C7 C12 1.387(9) . ?
C8 C9 1.365(9) . ?
C8 H10 0.9300 . ?
C9 C10 1.354(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(11) . ?
C10 H8 0.9300 . ?
C11 C12 1.405(9) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 C18 1.368(10) . ?
C13 C14 1.384(9) . ?
C14 C15 1.390(9) . ?
C14 H15 0.9300 . ?
C15 C16 1.320(12) . ?
C15 H14 0.9300 . ?
C16 C17 1.369(13) . ?
C16 H13 0.9300 . ?
C17 C18 1.404(11) . ?
C17 H12 0.9300 . ?
C18 H11 0.9300 . ?
C19 C24 1.392(8) . ?
C19 C20 1.396(7) . ?
C20 C21 1.403(7) . ?
C20 H30 0.9300 . ?
C21 C22 1.394(8) . ?
C21 C25 1.471(8) . ?
C22 C23 1.377(8) . ?
C22 H18 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H17 0.9300 . ?
C24 H16 0.9300 . ?
C25 N4 1.329(7) . ?
C27 C32 1.382(9) . ?
C27 C28 1.384(9) . ?
C28 C29 1.355(9) . ?
C28 H23 0.9300 . ?
C29 C30 1.373(11) . ?
C29 H22 0.9300 . ?
C30 C31 1.366(13) . ?
C30 H19 0.9300 . ?
C31 C32 1.344(11) . ?
C31 H21 0.9300 . ?
C32 H20 0.9300 . ?
C34 C35 1.368(10) . ?
C34 C39 1.399(9) . ?
C35 C36 1.363(11) . ?
C35 H29 0.9300 . ?
C36 C37 1.362(13) . ?
C36 H28 0.9300 . ?
C37 C38 1.383(14) . ?
C37 H27 0.9300 . ?
C38 C39 1.388(11) . ?
C38 H26 0.9300 . ?
C39 H25 0.9300 . ?
C40 C41 1.360(10) . ?
C40 C45 1.394(9) . ?
C41 C42 1.388(11) . ?
C41 H31 0.9300 . ?
C42 C43 1.345(15) . ?
C42 H32 0.9300 . ?
C43 C44 1.381(15) . ?
C43 H33 0.9300 . ?
C44 C45 1.362(11) . ?
C44 H35 0.9300 . ?
C45 H34 0.9300 . ?
C46 C51 1.391(8) . ?
C46 C47 1.407(8) . ?
C47 C48 1.376(9) . ?
C47 H40 0.9300 . ?
C48 C49 1.361(11) . ?
C48 H39 0.9300 . ?
C49 C50 1.377(10) . ?
C49 H38 0.9300 . ?
C50 C51 1.371(9) . ?
C50 H37 0.9300 . ?
C51 H36 0.9300 . ?
C52 C53 1.417(11) . ?
C52 H41 0.9300 . ?
C53 C54 1.321(13) . ?
C53 H45 0.9300 . ?
C54 C55 1.363(12) . ?
C54 H42 0.9300 . ?
C55 C56 1.396(9) . ?
C55 H43 0.9300 . ?
C56 H44 0.9300 . ?

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 P2 86.88(15) . . ?
C19 Pd1 P1 87.09(15) . . ?
P2 Pd1 P1 173.61(5) . . ?
C19 Pd1 I1 172.79(15) . . ?
P2 Pd1 I1 92.48(4) . . ?
P1 Pd1 I1 93.24(4) . . ?
C1 P1 C7 106.2(3) . . ?
C1 P1 C13 102.4(3) . . ?
C7 P1 C13 104.2(3) . . ?
C1 P1 Pd1 110.90(18) . . ?
C7 P1 Pd1 114.60(18) . . ?
C13 P1 Pd1 117.27(19) . . ?
C46 P2 C40 107.7(3) . . ?
C46 P2 C33 103.4(3) . . ?
C40 P2 C33 103.3(3) . . ?
C46 P2 Pd1 110.35(19) . . ?
C40 P2 Pd1 115.54(19) . . ?
C33 P2 Pd1 115.50(19) . . ?
C25 N1 N2 114.8(5) . . ?
N1 N2 C26 124.9(5) . . ?
N1 N2 C34 114.0(5) . . ?
C26 N2 C34 121.1(5) . . ?
C26 N3 N4 123.8(5) . . ?
C26 N3 C27 122.6(5) . . ?
N4 N3 C27 113.3(5) . . ?
C52 C33 C56 118.4(6) . . ?
C52 C33 P2 121.2(5) . . ?
C56 C33 P2 120.1(5) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 P1 119.1(4) . . ?
C6 C1 P1 122.2(4) . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H5 120.0 . . ?
C3 C2 H5 120.0 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H4 119.6 . . ?
C2 C3 H4 119.6 . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 H3 120.7 . . ?
C5 C4 H3 120.7 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H2 119.5 . . ?
C4 C5 H2 119.5 . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 H1 119.6 . . ?
C1 C6 H1 119.6 . . ?
C8 C7 C12 119.5(5) . . ?
C8 C7 P1 118.0(4) . . ?
C12 C7 P1 122.4(5) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H10 119.7 . . ?
C7 C8 H10 119.7 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H8 119.8 . . ?
C11 C10 H8 119.8 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H7 119.8 . . ?
C12 C11 H7 119.8 . . ?
C7 C12 C11 118.4(7) . . ?
C7 C12 H6 120.8 . . ?
C11 C12 H6 120.8 . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 P1 120.5(5) . . ?
C14 C13 P1 119.9(5) . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H15 120.2 . . ?
C15 C14 H15 120.2 . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H14 119.1 . . ?
C14 C15 H14 119.1 . . ?
C15 C16 C17 119.1(8) . . ?
C15 C16 H13 120.4 . . ?
C17 C16 H13 120.4 . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H12 119.3 . . ?
C18 C17 H12 119.3 . . ?
C13 C18 C17 118.5(8) . . ?
C13 C18 H11 120.7 . . ?
C17 C18 H11 120.7 . . ?
C24 C19 C20 117.7(5) . . ?
C24 C19 Pd1 122.1(4) . . ?
C20 C19 Pd1 120.2(4) . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H30 119.2 . . ?
C21 C20 H30 119.2 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 C25 120.5(5) . . ?
C20 C21 C25 121.1(5) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H18 119.7 . . ?
C21 C22 H18 119.7 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H17 120.0 . . ?
C22 C23 H17 120.0 . . ?
C23 C24 C19 121.6(5) . . ?
C23 C24 H16 119.2 . . ?
C19 C24 H16 119.2 . . ?
N4 C25 N1 126.4(5) . . ?
N4 C25 C21 116.2(5) . . ?
N1 C25 C21 117.3(5) . . ?
O1 C26 N3 123.5(6) . . ?
O1 C26 N2 122.6(6) . . ?
N3 C26 N2 113.9(5) . . ?
C32 C27 C28 119.5(6) . . ?
C32 C27 N3 121.7(6) . . ?
C28 C27 N3 118.7(5) . . ?
C29 C28 C27 118.9(6) . . ?
C29 C28 H23 120.5 . . ?
C27 C28 H23 120.5 . . ?
C28 C29 C30 121.9(8) . . ?
C28 C29 H22 119.0 . . ?
C30 C29 H22 119.0 . . ?
C29 C30 C31 117.9(7) . . ?
C29 C30 H19 121.0 . . ?
C31 C30 H19 121.0 . . ?
C32 C31 C30 121.9(8) . . ?
C32 C31 H21 119.0 . . ?
C30 C31 H21 119.0 . . ?
C31 C32 C27 119.7(8) . . ?
C31 C32 H20 120.1 . . ?
C27 C32 H20 120.1 . . ?
C25 N4 N3 115.8(5) . . ?
C35 C34 C39 120.7(7) . . ?
C35 C34 N2 119.0(6) . . ?
C39 C34 N2 120.2(6) . . ?
C34 C35 C36 120.7(8) . . ?
C34 C35 H29 119.7 . . ?
C36 C35 H29 119.7 . . ?
C37 C36 C35 120.3(9) . . ?
C37 C36 H28 119.8 . . ?
C35 C36 H28 119.8 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H27 120.2 . . ?
C38 C37 H27 120.2 . . ?
C39 C38 C37 121.3(8) . . ?
C39 C38 H26 119.4 . . ?
C37 C38 H26 119.4 . . ?
C38 C39 C34 117.3(8) . . ?
C38 C39 H25 121.3 . . ?
C34 C39 H25 121.3 . . ?
C41 C40 C45 117.1(6) . . ?
C41 C40 P2 120.0(5) . . ?
C45 C40 P2 122.9(5) . . ?
C40 C41 C42 122.2(8) . . ?
C40 C41 H31 118.9 . . ?
C42 C41 H31 118.9 . . ?
C43 C42 C41 120.1(9) . . ?
C43 C42 H32 119.9 . . ?
C41 C42 H32 119.9 . . ?
C42 C43 C44 118.7(8) . . ?
C42 C43 H33 120.7 . . ?
C44 C43 H33 120.7 . . ?
C45 C44 C43 121.3(9) . . ?
C45 C44 H35 119.3 . . ?
C43 C44 H35 119.3 . . ?
C44 C45 C40 120.4(8) . . ?
C44 C45 H34 119.8 . . ?
C40 C45 H34 119.8 . . ?
C51 C46 C47 116.6(5) . . ?
C51 C46 P2 119.9(4) . . ?
C47 C46 P2 123.5(5) . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H40 119.8 . . ?
C46 C47 H40 119.8 . . ?
C49 C48 C47 121.7(6) . . ?
C49 C48 H39 119.1 . . ?
C47 C48 H39 119.1 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H38 120.5 . . ?
C50 C49 H38 120.5 . . ?
C49 C50 C51 120.2(7) . . ?
C49 C50 H37 119.9 . . ?
C51 C50 H37 119.9 . . ?
C50 C51 C46 122.1(6) . . ?
C50 C51 H36 118.9 . . ?
C46 C51 H36 118.9 . . ?
C33 C52 C53 119.8(8) . . ?
C33 C52 H41 120.1 . . ?
C53 C52 H41 120.1 . . ?
C54 C53 C52 120.1(8) . . ?
C54 C53 H45 119.9 . . ?
C52 C53 H45 119.9 . . ?
C53 C54 C55 121.9(8) . . ?
C53 C54 H42 119.0 . . ?
C55 C54 H42 119.0 . . ?
C54 C55 C56 119.0(8) . . ?
C54 C55 H43 120.5 . . ?
C56 C55 H43 120.5 . . ?
C33 C56 C55 120.8(7) . . ?
C33 C56 H44 119.6 . . ?
C55 C56 H44 119.6 . . ?

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
C25 N1 N2 C26 4.8(8) . . . . ?
C25 N1 N2 C34 -178.8(5) . . . . ?
C46 P2 C33 C52 -152.9(6) . . . . ?
C40 P2 C33 C52 -40.6(6) . . . . ?
Pd1 P2 C33 C52 86.5(6) . . . . ?
C46 P2 C33 C56 34.0(6) . . . . ?
C40 P2 C33 C56 146.2(5) . . . . ?
Pd1 P2 C33 C56 -86.6(5) . . . . ?
C7 P1 C1 C2 -112.6(5) . . . . ?
C13 P1 C1 C2 138.4(5) . . . . ?
Pd1 P1 C1 C2 12.5(5) . . . . ?
C7 P1 C1 C6 69.5(5) . . . . ?
C13 P1 C1 C6 -39.5(5) . . . . ?
Pd1 P1 C1 C6 -165.4(4) . . . . ?
C6 C1 C2 C3 1.3(10) . . . . ?
P1 C1 C2 C3 -176.7(5) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 C5 C6 C1 1.3(10) . . . . ?
C2 C1 C6 C5 -2.0(9) . . . . ?
P1 C1 C6 C5 175.9(5) . . . . ?
C1 P1 C7 C8 173.1(5) . . . . ?
C13 P1 C7 C8 -79.2(5) . . . . ?
Pd1 P1 C7 C8 50.3(5) . . . . ?
C1 P1 C7 C12 -4.9(6) . . . . ?
C13 P1 C7 C12 102.8(5) . . . . ?
Pd1 P1 C7 C12 -127.7(5) . . . . ?
C12 C7 C8 C9 -2.6(9) . . . . ?
P1 C7 C8 C9 179.3(5) . . . . ?
C7 C8 C9 C10 3.0(10) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C9 C10 C11 C12 -2.2(12) . . . . ?
C8 C7 C12 C11 -0.1(10) . . . . ?
P1 C7 C12 C11 177.9(5) . . . . ?
C10 C11 C12 C7 2.5(11) . . . . ?
C1 P1 C13 C18 142.7(6) . . . . ?
C7 P1 C13 C18 32.1(6) . . . . ?
Pd1 P1 C13 C18 -95.7(6) . . . . ?
C1 P1 C13 C14 -41.1(5) . . . . ?
C7 P1 C13 C14 -151.7(5) . . . . ?
Pd1 P1 C13 C14 80.5(5) . . . . ?
C18 C13 C14 C15 1.4(10) . . . . ?
P1 C13 C14 C15 -174.8(5) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C15 C16 C17 1.4(14) . . . . ?
C15 C16 C17 C18 -2.2(16) . . . . ?
C14 C13 C18 C17 -2.2(12) . . . . ?
P1 C13 C18 C17 174.0(7) . . . . ?
C16 C17 C18 C13 2.6(15) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
Pd1 C19 C20 C21 -179.6(4) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C19 C20 C21 C25 -179.7(5) . . . . ?
C20 C21 C22 C23 -0.9(9) . . . . ?
C25 C21 C22 C23 179.4(6) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C19 1.7(9) . . . . ?
C20 C19 C24 C23 -2.0(8) . . . . ?
Pd1 C19 C24 C23 178.5(5) . . . . ?
N2 N1 C25 N4 1.5(8) . . . . ?
N2 N1 C25 C21 178.4(5) . . . . ?
C22 C21 C25 N4 19.9(8) . . . . ?
C20 C21 C25 N4 -159.8(5) . . . . ?
C22 C21 C25 N1 -157.4(5) . . . . ?
C20 C21 C25 N1 22.9(8) . . . . ?
N4 N3 C26 O1 -174.1(6) . . . . ?
C27 N3 C26 O1 -0.9(9) . . . . ?
N4 N3 C26 N2 4.2(8) . . . . ?
C27 N3 C26 N2 177.4(5) . . . . ?
N1 N2 C26 O1 170.9(5) . . . . ?
C34 N2 C26 O1 -5.3(9) . . . . ?
N1 N2 C26 N3 -7.4(8) . . . . ?
C34 N2 C26 N3 176.4(5) . . . . ?
C26 N3 C27 C32 32.9(9) . . . . ?
N4 N3 C27 C32 -153.3(6) . . . . ?
C26 N3 C27 C28 -148.7(6) . . . . ?
N4 N3 C27 C28 25.2(8) . . . . ?
C32 C27 C28 C29 1.6(10) . . . . ?
N3 C27 C28 C29 -176.8(6) . . . . ?
C27 C28 C29 C30 -2.9(11) . . . . ?
C28 C29 C30 C31 2.6(12) . . . . ?
C29 C30 C31 C32 -1.1(14) . . . . ?
C30 C31 C32 C27 -0.1(13) . . . . ?
C28 C27 C32 C31 -0.2(11) . . . . ?
N3 C27 C32 C31 178.3(7) . . . . ?
N1 C25 N4 N3 -4.3(9) . . . . ?
C21 C25 N4 N3 178.7(5) . . . . ?
C26 N3 N4 C25 1.1(8) . . . . ?
C27 N3 N4 C25 -172.7(5) . . . . ?
N1 N2 C34 C35 -34.2(8) . . . . ?
C26 N2 C34 C35 142.4(6) . . . . ?
N1 N2 C34 C39 141.8(6) . . . . ?
C26 N2 C34 C39 -41.6(8) . . . . ?
C39 C34 C35 C36 -0.2(11) . . . . ?
N2 C34 C35 C36 175.7(7) . . . . ?
C34 C35 C36 C37 1.6(13) . . . . ?
C35 C36 C37 C38 -2.0(14) . . . . ?
C36 C37 C38 C39 1.0(13) . . . . ?
C37 C38 C39 C34 0.4(11) . . . . ?
C35 C34 C39 C38 -0.8(10) . . . . ?
N2 C34 C39 C38 -176.7(6) . . . . ?
C46 P2 C40 C41 -167.3(6) . . . . ?
C33 P2 C40 C41 83.7(6) . . . . ?
Pd1 P2 C40 C41 -43.4(6) . . . . ?
C46 P2 C40 C45 13.1(7) . . . . ?
C33 P2 C40 C45 -95.9(6) . . . . ?
Pd1 P2 C40 C45 137.0(5) . . . . ?
C45 C40 C41 C42 0.8(12) . . . . ?
P2 C40 C41 C42 -178.7(7) . . . . ?
C40 C41 C42 C43 -1.9(15) . . . . ?
C41 C42 C43 C44 -0.4(17) . . . . ?
C42 C43 C44 C45 3.7(18) . . . . ?
C43 C44 C45 C40 -4.8(16) . . . . ?
C41 C40 C45 C44 2.5(12) . . . . ?
P2 C40 C45 C44 -178.0(7) . . . . ?
C40 P2 C46 C51 113.9(5) . . . . ?
C33 P2 C46 C51 -137.2(5) . . . . ?
Pd1 P2 C46 C51 -13.1(5) . . . . ?
C40 P2 C46 C47 -66.7(5) . . . . ?
C33 P2 C46 C47 42.3(5) . . . . ?
Pd1 P2 C46 C47 166.4(4) . . . . ?
C51 C46 C47 C48 0.6(9) . . . . ?
P2 C46 C47 C48 -178.8(5) . . . . ?
C46 C47 C48 C49 0.7(10) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
C48 C49 C50 C51 0.6(10) . . . . ?
C49 C50 C51 C46 0.8(10) . . . . ?
C47 C46 C51 C50 -1.4(9) . . . . ?
P2 C46 C51 C50 178.1(5) . . . . ?
C56 C33 C52 C53 0.1(11) . . . . ?
P2 C33 C52 C53 -173.1(7) . . . . ?
C33 C52 C53 C54 0.5(14) . . . . ?
C52 C53 C54 C55 -1.3(15) . . . . ?
C53 C54 C55 C56 1.5(14) . . . . ?
C52 C33 C56 C55 0.1(10) . . . . ?
P2 C33 C56 C55 173.4(5) . . . . ?
C54 C55 C56 C33 -0.9(11) . . . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.092

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2+hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_comp2d_PPV369
_database_code_depnum_ccdc_archive 'CCDC 1859579'
loop_
_audit_author_name
_audit_author_address
'Rybalova T.V'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis(triphenylphosphine)[4-(3-oxo-2,4-diphenyl-verdazyl-6-yl)phenyl]palladium (II) iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 I N4 O P2 Pd, C0.50 H CL]'
_chemical_formula_sum            'C56.50 H45 Cl I N4 O P2 Pd'
_chemical_formula_weight         1126.65

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'
P P 0.1023 0.0942 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.4819(5)
_cell_length_b                   15.2493(6)
_cell_length_c                   15.4903(6)
_cell_angle_alpha                65.585(2)
_cell_angle_beta                 82.390(2)
_cell_angle_gamma                73.138(2)
_cell_volume                     2569.07(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.44

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.119
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.6472
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80953
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         28.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13396
_reflns_number_gt                8983
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0415P)²+2.0494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13396
_refine_ls_number_parameters     646
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.010
_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 1.07155(2) 0.38319(2) 0.29418(2) 0.03393(7) Uani 1 1 d . . . . .
I1 I 1.18084(2) 0.19353(2) 0.32042(2) 0.05755(9) Uani 1 1 d . . . . .
P1 P 0.90413(7) 0.33736(6) 0.33370(6) 0.03607(18) Uani 1 1 d . . . . .
P2 P 1.23981(6) 0.42792(6) 0.25970(5) 0.03358(17) Uani 1 1 d . . . . .
N1 N 0.7485(2) 0.86620(19) 0.2351(2) 0.0490(7) Uani 1 1 d . . . . .
N2 N 0.6872(2) 0.96372(18) 0.2026(2) 0.0455(7) Uani 1 1 d . . . . .
O1 O 0.6246(2) 1.11302(17) 0.08004(19) 0.0650(7) Uani 1 1 d . . . . .
N4 N 0.6877(2) 0.97127(19) 0.0499(2) 0.0471(7) Uani 1 1 d . . . . .
C1 C 0.9166(3) 0.2346(2) 0.4496(2) 0.0446(8) Uani 1 1 d . . . . .
C2 C 0.8835(5) 0.1500(3) 0.4704(3) 0.0805(14) Uani 1 1 d . . . . .
H5 H 0.8527 0.1420 0.4235 0.097 Uiso 1 1 calc R U . . .
C3 C 0.8960(6) 0.0757(4) 0.5619(4) 0.110(2) Uani 1 1 d . . . . .
H4 H 0.8721 0.0187 0.5763 0.132 Uiso 1 1 calc R U . . .
C4 C 0.9430(5) 0.0862(4) 0.6304(4) 0.0950(17) Uani 1 1 d . . . . .
H3 H 0.9512 0.0362 0.6912 0.114 Uiso 1 1 calc R U . . .
C5 C 0.9777(4) 0.1678(4) 0.6111(3) 0.0749(13) Uani 1 1 d . . . . .
H2 H 1.0085 0.1748 0.6586 0.090 Uiso 1 1 calc R U . . .
C6 C 0.9676(3) 0.2411(3) 0.5211(3) 0.0583(10) Uani 1 1 d . . . . .
H1 H 0.9952 0.2960 0.5074 0.070 Uiso 1 1 calc R U . . .
C7 C 0.8633(3) 0.2999(2) 0.2482(2) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.9288(3) 0.3020(3) 0.1693(3) 0.0598(10) Uani 1 1 d . . . . .
H10 H 0.9944 0.3222 0.1596 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8971(5) 0.2739(4) 0.1038(3) 0.0862(15) Uani 1 1 d . . . . .
H9 H 0.9424 0.2745 0.0509 0.103 Uiso 1 1 calc R U . . .
C10 C 0.8004(5) 0.2455(4) 0.1165(4) 0.0843(15) Uani 1 1 d . . . . .
H8 H 0.7799 0.2270 0.0721 0.101 Uiso 1 1 calc R U . . .
C11 C 0.7331(4) 0.2440(3) 0.1943(3) 0.0677(11) Uani 1 1 d . . . . .
H7 H 0.6673 0.2240 0.2033 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7640(3) 0.2725(3) 0.2591(3) 0.0549(9) Uani 1 1 d . . . . .
H6 H 0.7175 0.2733 0.3110 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7773(3) 0.4293(2) 0.3458(2) 0.0414(7) Uani 1 1 d . . . . .
C14 C 0.7131(3) 0.4953(3) 0.2679(3) 0.0590(10) Uani 1 1 d . . . . .
H15 H 0.7328 0.4914 0.2094 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6195(4) 0.5675(3) 0.2756(3) 0.0750(13) Uani 1 1 d . . . . .
H14 H 0.5771 0.6113 0.2222 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5888(4) 0.5753(3) 0.3601(4) 0.0760(13) Uani 1 1 d . . . . .
H13 H 0.5252 0.6233 0.3649 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6525(4) 0.5118(3) 0.4384(3) 0.0714(12) Uani 1 1 d . . . . .
H12 H 0.6332 0.5180 0.4961 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7452(3) 0.4387(3) 0.4319(3) 0.0571(10) Uani 1 1 d . . . . .
H11 H 0.7869 0.3950 0.4858 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9837(3) 0.5267(2) 0.2582(2) 0.0394(7) Uani 1 1 d . . . . .
C20 C 0.9532(3) 0.5838(2) 0.1640(2) 0.0482(8) Uani 1 1 d . . . . .
H30 H 0.9777 0.5560 0.1192 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8869(3) 0.6812(2) 0.1354(3) 0.0514(9) Uani 1 1 d . . . . .
H29 H 0.8675 0.7176 0.0720 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8496(3) 0.7244(2) 0.2004(2) 0.0434(8) Uani 1 1 d . . . . .
C23 C 0.8794(3) 0.6687(2) 0.2943(3) 0.0499(9) Uani 1 1 d . . . . .
H17 H 0.8547 0.6965 0.3390 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9460(3) 0.5712(2) 0.3224(3) 0.0472(8) Uani 1 1 d . . . . .
H16 H 0.9656 0.5351 0.3857 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7780(3) 0.8288(2) 0.1691(2) 0.0438(8) Uani 1 1 d . . . . .
C26 C 0.6575(3) 1.0031(2) 0.2747(2) 0.0454(8) Uani 1 1 d . . . . .
C27 C 0.7333(4) 0.9751(3) 0.3432(3) 0.0625(10) Uani 1 1 d . . . . .
H22 H 0.8045 0.9350 0.3399 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7053(5) 1.0058(3) 0.4173(3) 0.0763(13) Uani 1 1 d . . . . .
H21 H 0.7573 0.9861 0.4640 0.092 Uiso 1 1 calc R U . . .
C29 C 0.6017(5) 1.0647(3) 0.4219(3) 0.0781(14) Uani 1 1 d . . . . .
H20 H 0.5827 1.0858 0.4716 0.094 Uiso 1 1 calc R U . . .
C30 C 0.5252(4) 1.0931(3) 0.3539(3) 0.0704(12) Uani 1 1 d . . . . .
H19 H 0.4544 1.1333 0.3581 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5510(3) 1.0633(3) 0.2790(3) 0.0566(9) Uani 1 1 d . . . . .
H18 H 0.4985 1.0831 0.2327 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6639(3) 1.0238(2) 0.1082(3) 0.0477(8) Uani 1 1 d . . . . .
C33 C 0.6552(3) 1.0160(2) -0.0474(2) 0.0489(8) Uani 1 1 d . . . . .
C34 C 0.5587(3) 1.0939(3) -0.0779(3) 0.0631(11) Uani 1 1 d . . . . .
H27 H 0.5164 1.1208 -0.0363 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5271(4) 1.1302(3) -0.1708(4) 0.0784(14) Uani 1 1 d . . . . .
H26 H 0.4636 1.1830 -0.1922 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5869(5) 1.0902(4) -0.2319(4) 0.0919(17) Uani 1 1 d . . . . .
H23 H 0.5637 1.1150 -0.2941 0.110 Uiso 1 1 calc R U . . .
C37 C 0.6813(5) 1.0135(4) -0.2015(3) 0.0879(16) Uani 1 1 d . . . . .
H25 H 0.7225 0.9864 -0.2433 0.106 Uiso 1 1 calc R U . . .
C38 C 0.7158(4) 0.9761(3) -0.1093(3) 0.0664(11) Uani 1 1 d . . . . .
H24 H 0.7800 0.9239 -0.0890 0.080 Uiso 1 1 calc R U . . .
N3 N 0.7488(3) 0.8734(2) 0.0790(2) 0.0520(7) Uani 1 1 d . . . . .
C40A C 1.2426(3) 0.5557(2) 0.2320(2) 0.0397(7) Uani 0.820(7) 1 d . . P A 1
C41A C 1.2129(6) 0.5929(4) 0.3000(4) 0.0578(15) Uani 0.820(7) 1 d . . P A 1
H31A H 1.1865 0.5543 0.3583 0.069 Uiso 0.820(7) 1 calc R U P A 1
C42A C 1.2209(10) 0.6872(5) 0.2848(6) 0.073(3) Uani 0.820(7) 1 d . . P A 1
H32A H 1.1993 0.7119 0.3320 0.087 Uiso 0.820(7) 1 calc R U P A 1
C43A C 1.2609(7) 0.7432(4) 0.1997(5) 0.0713(18) Uani 0.820(7) 1 d . . P A 1
H33A H 1.2673 0.8062 0.1887 0.086 Uiso 0.820(7) 1 calc R U P A 1
C44A C 1.2914(6) 0.7071(4) 0.1311(4) 0.080(2) Uani 0.820(7) 1 d . . P A 1
H35A H 1.3179 0.7464 0.0732 0.096 Uiso 0.820(7) 1 calc R U P A 1
C45A C 1.2841(5) 0.6133(4) 0.1450(3) 0.0607(16) Uani 0.820(7) 1 d . . P A 1
H34A H 1.3064 0.5890 0.0975 0.073 Uiso 0.820(7) 1 calc R U P A 1
C40B C 1.2426(3) 0.5557(2) 0.2320(2) 0.0397(7) Uani 0.180(7) 1 d D . P A 2
C45B C 1.1962(19) 0.6394(8) 0.1528(10) 0.056(6) Uiso 0.180(7) 1 d D . P A 2
H45B H 1.1737 0.6270 0.1050 0.067 Uiso 0.180(7) 1 calc R U P A 2
C44B C 1.1792(19) 0.7391(11) 0.1364(12) 0.060(6) Uiso 0.180(7) 1 d D . P A 2
H44B H 1.1499 0.7907 0.0800 0.072 Uiso 0.180(7) 1 calc R U P A 2
C43B C 1.209(2) 0.7561(11) 0.2102(16) 0.066(10) Uiso 0.180(7) 1 d D . P A 2
H43B H 1.2020 0.8210 0.2035 0.080 Uiso 0.180(7) 1 calc R U P A 2
C42B C 1.250(4) 0.6765(12) 0.2939(18) 0.046(9) Uiso 0.180(7) 1 d D . P A 2
H42B H 1.2698 0.6886 0.3428 0.056 Uiso 0.180(7) 1 calc R U P A 2
C41B C 1.2605(19) 0.5792(11) 0.3057(9) 0.040(6) Uiso 0.180(7) 1 d D . P A 2
H41B H 1.2803 0.5280 0.3647 0.048 Uiso 0.180(7) 1 calc R U P A 2
C46 C 1.3392(2) 0.3607(2) 0.3566(2) 0.0349(6) Uani 1 1 d . . . . .
C47 C 1.3107(3) 0.2959(3) 0.4437(2) 0.0512(9) Uani 1 1 d . . . . .
H40 H 1.2408 0.2828 0.4525 0.061 Uiso 1 1 calc R U . . .
C48 C 1.3849(4) 0.2497(3) 0.5184(3) 0.0674(11) Uani 1 1 d . . . . .
H36 H 1.3649 0.2060 0.5769 0.081 Uiso 1 1 calc R U . . .
C49 C 1.4876(4) 0.2690(3) 0.5055(3) 0.0657(11) Uani 1 1 d . . . . .
H37 H 1.5374 0.2380 0.5556 0.079 Uiso 1 1 calc R U . . .
C50 C 1.5176(3) 0.3328(3) 0.4207(3) 0.0606(10) Uani 1 1 d . . . . .
H38 H 1.5878 0.3452 0.4127 0.073 Uiso 1 1 calc R U . . .
C51 C 1.4439(3) 0.3793(3) 0.3464(3) 0.0528(9) Uani 1 1 d . . . . .
H39 H 1.4644 0.4238 0.2886 0.063 Uiso 1 1 calc R U . . .
C52A C 1.3049(3) 0.4032(3) 0.1566(2) 0.0531(9) Uani 0.793(6) 1 d . . P A 1
C53A C 1.2351(5) 0.4370(6) 0.0810(4) 0.083(2) Uani 0.793(6) 1 d . . P A 1
H53A H 1.1621 0.4745 0.0835 0.099 Uiso 0.793(6) 1 calc R U P A 1
C57A C 1.4037(5) 0.3400(4) 0.1554(4) 0.084(2) Uani 0.793(6) 1 d . . P A 1
H57A H 1.4484 0.3086 0.2088 0.101 Uiso 0.793(6) 1 calc R U P A 1
C55A C 1.3774(13) 0.3565(9) 0.0012(8) 0.136(5) Uani 0.793(6) 1 d . . P A 1
H55A H 1.4040 0.3417 -0.0515 0.163 Uiso 0.793(6) 1 calc R U P A 1
C56A C 1.4401(8) 0.3208(6) 0.0753(5) 0.136(4) Uani 0.793(6) 1 d . . P A 1
H56A H 1.5120 0.2808 0.0741 0.163 Uiso 0.793(6) 1 calc R U P A 1
C54A C 1.2717(7) 0.4162(7) 0.0021(5) 0.116(3) Uani 0.793(6) 1 d . . P A 1
H54A H 1.2255 0.4422 -0.0498 0.139 Uiso 0.793(6) 1 calc R U P A 1
C52B C 1.3049(3) 0.4032(3) 0.1566(2) 0.0531(9) Uani 0.207(6) 1 d D . P A 2
C57B C 1.3884(19) 0.455(2) 0.1222(15) 0.122(11) Uiso 0.207(6) 1 d D . P A 2
H57B H 1.4014 0.4906 0.1540 0.147 Uiso 0.207(6) 1 calc R U P A 2
C56B C 1.452(2) 0.453(2) 0.0418(16) 0.119(11) Uiso 0.207(6) 1 d D . P A 2
H56B H 1.5108 0.4839 0.0226 0.143 Uiso 0.207(6) 1 calc R U P A 2
C55B C 1.427(2) 0.406(2) -0.0094(14) 0.098(11) Uiso 0.207(6) 1 d D . P A 2
H55B H 1.4616 0.4116 -0.0677 0.118 Uiso 0.207(6) 1 calc R U P A 2
C54B C 1.349(3) 0.350(3) 0.027(2) 0.089(13) Uiso 0.207(6) 1 d D . P A 2
H54B H 1.3444 0.3049 0.0022 0.106 Uiso 0.207(6) 1 calc R U P A 2
C53B C 1.278(2) 0.360(2) 0.1018(16) 0.111(11) Uiso 0.207(6) 1 d D . P A 2
H53B H 1.2133 0.3383 0.1148 0.133 Uiso 0.207(6) 1 calc R U P A 2
Cl1S Cl 1.0348(3) 0.0034(3) -0.0933(2) 0.2101(12) Uani 1 1 d D . . . .
C1S C 0.9664(12) 0.0765(5) -0.0284(4) 0.146(6) Uani 0.5 1 d D . P . .
H1S1 H 0.8903 0.1107 -0.0504 0.175 Uiso 0.5 1 calc R U P . .
H1S2 H 1.0055 0.1261 -0.0375 0.175 Uiso 0.5 1 calc R U 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 C19 2.016(3) . ?
Pd1 P1 2.3205(8) . ?
Pd1 P2 2.3225(8) . ?
Pd1 I1 2.6975(3) . ?
P1 C1 1.820(3) . ?
P1 C7 1.820(3) . ?
P1 C13 1.833(3) . ?
P2 C46 1.823(3) . ?
P2 C40B 1.824(3) . ?
P2 C40A 1.824(3) . ?
P2 C52B 1.825(3) . ?
P2 C52A 1.825(3) . ?
N1 C25 1.329(4) . ?
N1 N2 1.369(3) . ?
N2 C32 1.383(4) . ?
N2 C26 1.436(4) . ?
O1 C32 1.209(4) . ?
N4 N3 1.374(4) . ?
N4 C32 1.390(4) . ?
N4 C33 1.434(4) . ?
C1 C2 1.368(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.396(7) . ?
C2 H5 0.9300 . ?
C3 C4 1.362(8) . ?
C3 H4 0.9300 . ?
C4 C5 1.340(7) . ?
C4 H3 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C8 1.372(5) . ?
C7 C12 1.387(5) . ?
C8 C9 1.390(6) . ?
C8 H10 0.9300 . ?
C9 C10 1.361(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C10 H8 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.384(5) . ?
C14 H15 0.9300 . ?
C15 C16 1.358(6) . ?
C15 H14 0.9300 . ?
C16 C17 1.370(6) . ?
C16 H13 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H12 0.9300 . ?
C18 H11 0.9300 . ?
C19 C24 1.385(5) . ?
C19 C20 1.392(5) . ?
C20 C21 1.388(4) . ?
C20 H30 0.9300 . ?
C21 C22 1.384(5) . ?
C21 H29 0.9300 . ?
C22 C23 1.384(5) . ?
C22 C25 1.489(4) . ?
C23 C24 1.390(4) . ?
C23 H17 0.9300 . ?
C24 H16 0.9300 . ?
C25 N3 1.323(4) . ?
C26 C27 1.365(5) . ?
C26 C31 1.390(5) . ?
C27 C28 1.379(6) . ?
C27 H22 0.9300 . ?
C28 C29 1.356(7) . ?
C28 H21 0.9300 . ?
C29 C30 1.362(7) . ?
C29 H20 0.9300 . ?
C30 C31 1.382(6) . ?
C30 H19 0.9300 . ?
C31 H18 0.9300 . ?
C33 C38 1.373(5) . ?
C33 C34 1.393(5) . ?
C34 C35 1.379(6) . ?
C34 H27 0.9300 . ?
C35 C36 1.360(7) . ?
C35 H26 0.9300 . ?
C36 C37 1.368(8) . ?
C36 H23 0.9300 . ?
C37 C38 1.377(6) . ?
C37 H25 0.9300 . ?
C38 H24 0.9300 . ?
C40A C41A 1.356(6) . ?
C40A C45A 1.399(5) . ?
C41A C42A 1.390(7) . ?
C41A H31A 0.9300 . ?
C42A C43A 1.364(11) . ?
C42A H32A 0.9300 . ?
C43A C44A 1.352(8) . ?
C43A H33A 0.9300 . ?
C44A C45A 1.386(7) . ?
C44A H35A 0.9300 . ?
C45A H34A 0.9300 . ?
C40B C45B 1.390(5) . ?
C40B C41B 1.390(5) . ?
C45B C44B 1.390(5) . ?
C45B H45B 0.9300 . ?
C44B C43B 1.388(5) . ?
C44B H44B 0.9300 . ?
C43B C42B 1.389(5) . ?
C43B H43B 0.9300 . ?
C42B C41B 1.385(5) . ?
C42B H42B 0.9300 . ?
C41B H41B 0.9300 . ?
C46 C47 1.378(4) . ?
C46 C51 1.391(5) . ?
C47 C48 1.388(5) . ?
C47 H40 0.9300 . ?
C48 C49 1.368(6) . ?
C48 H36 0.9300 . ?
C49 C50 1.355(6) . ?
C49 H37 0.9300 . ?
C50 C51 1.380(5) . ?
C50 H38 0.9300 . ?
C51 H39 0.9300 . ?
C52A C57A 1.330(6) . ?
C52A C53A 1.381(7) . ?
C53A C54A 1.376(8) . ?
C53A H53A 0.9300 . ?
C57A C56A 1.381(8) . ?
C57A H57A 0.9300 . ?
C55A C56A 1.304(15) . ?
C55A C54A 1.370(16) . ?
C55A H55A 0.9300 . ?
C56A H56A 0.9300 . ?
C54A H54A 0.9300 . ?
C52B C53B 1.388(5) . ?
C52B C57B 1.402(5) . ?
C57B C56B 1.390(5) . ?
C57B H57B 0.9300 . ?
C56B C55B 1.389(5) . ?
C56B C56B 2.04(3) 2_865 ?
C56B H56B 0.9300 . ?
C55B C54B 1.392(5) . ?
C55B H55B 0.9300 . ?
C54B C53B 1.393(5) . ?
C54B H54B 0.9300 . ?
C53B H53B 0.9300 . ?
Cl1S C1S 1.768(5) . ?
Cl1S C1S 1.773(5) 2_755 ?
C1S Cl1S 1.773(5) 2_755 ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

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 P1 88.82(9) . . ?
C19 Pd1 P2 91.39(9) . . ?
P1 Pd1 P2 178.17(3) . . ?
C19 Pd1 I1 172.52(10) . . ?
P1 Pd1 I1 89.59(2) . . ?
P2 Pd1 I1 90.43(2) . . ?
C1 P1 C7 108.87(16) . . ?
C1 P1 C13 103.50(15) . . ?
C7 P1 C13 102.68(15) . . ?
C1 P1 Pd1 109.18(12) . . ?
C7 P1 Pd1 113.25(11) . . ?
C13 P1 Pd1 118.60(11) . . ?
C46 P2 C40B 100.06(14) . . ?
C46 P2 C40A 100.06(14) . . ?
C46 P2 C52B 108.16(15) . . ?
C40B P2 C52B 104.59(17) . . ?
C46 P2 C52A 108.16(15) . . ?
C40A P2 C52A 104.59(17) . . ?
C46 P2 Pd1 113.74(10) . . ?
C40B P2 Pd1 120.53(11) . . ?
C40A P2 Pd1 120.53(11) . . ?
C52B P2 Pd1 108.79(14) . . ?
C52A P2 Pd1 108.79(14) . . ?
C25 N1 N2 114.8(3) . . ?
N1 N2 C32 124.4(3) . . ?
N1 N2 C26 113.9(3) . . ?
C32 N2 C26 121.4(3) . . ?
N3 N4 C32 123.1(3) . . ?
N3 N4 C33 114.0(3) . . ?
C32 N4 C33 122.9(3) . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 P1 124.4(3) . . ?
C6 C1 P1 117.6(3) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H5 120.0 . . ?
C3 C2 H5 120.0 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H4 119.9 . . ?
C2 C3 H4 119.9 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H3 119.7 . . ?
C3 C4 H3 119.7 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H2 120.0 . . ?
C6 C5 H2 120.0 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H1 119.5 . . ?
C1 C6 H1 119.5 . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 P1 120.2(3) . . ?
C12 C7 P1 121.2(3) . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H10 120.0 . . ?
C9 C8 H10 120.0 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H8 119.8 . . ?
C11 C10 H8 119.8 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H7 120.4 . . ?
C12 C11 H7 120.4 . . ?
C11 C12 C7 121.2(4) . . ?
C11 C12 H6 119.4 . . ?
C7 C12 H6 119.4 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 P1 120.5(3) . . ?
C18 C13 P1 121.9(3) . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H15 119.5 . . ?
C15 C14 H15 119.5 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H14 119.6 . . ?
C14 C15 H14 119.6 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H13 120.3 . . ?
C17 C16 H13 120.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H12 119.9 . . ?
C18 C17 H12 119.9 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H11 119.5 . . ?
C13 C18 H11 119.5 . . ?
C24 C19 C20 117.4(3) . . ?
C24 C19 Pd1 124.1(2) . . ?
C20 C19 Pd1 118.4(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H30 119.3 . . ?
C19 C20 H30 119.3 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H29 119.7 . . ?
C20 C21 H29 119.7 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C25 120.1(3) . . ?
C23 C22 C25 121.2(3) . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H17 119.8 . . ?
C24 C23 H17 119.8 . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 H16 119.2 . . ?
C23 C24 H16 119.2 . . ?
N3 C25 N1 127.1(3) . . ?
N3 C25 C22 116.3(3) . . ?
N1 C25 C22 116.6(3) . . ?
C27 C26 C31 120.1(4) . . ?
C27 C26 N2 118.7(3) . . ?
C31 C26 N2 121.1(3) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H22 119.7 . . ?
C28 C27 H22 119.7 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H21 120.2 . . ?
C27 C28 H21 120.2 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H20 119.8 . . ?
C30 C29 H20 119.8 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H19 119.4 . . ?
C31 C30 H19 119.4 . . ?
C30 C31 C26 118.1(4) . . ?
C30 C31 H18 120.9 . . ?
C26 C31 H18 120.9 . . ?
O1 C32 N2 122.8(3) . . ?
O1 C32 N4 123.7(3) . . ?
N2 C32 N4 113.5(3) . . ?
C38 C33 C34 120.0(4) . . ?
C38 C33 N4 119.0(3) . . ?
C34 C33 N4 120.9(3) . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H27 120.7 . . ?
C33 C34 H27 120.7 . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H26 119.4 . . ?
C34 C35 H26 119.4 . . ?
C35 C36 C37 119.7(5) . . ?
C35 C36 H23 120.1 . . ?
C37 C36 H23 120.1 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H25 119.8 . . ?
C38 C37 H25 119.8 . . ?
C33 C38 C37 119.8(4) . . ?
C33 C38 H24 120.1 . . ?
C37 C38 H24 120.1 . . ?
C25 N3 N4 115.7(3) . . ?
C41A C40A C45A 119.0(4) . . ?
C41A C40A P2 119.3(3) . . ?
C45A C40A P2 121.5(3) . . ?
C40A C41A C42A 121.7(5) . . ?
C40A C41A H31A 119.2 . . ?
C42A C41A H31A 119.2 . . ?
C43A C42A C41A 119.0(6) . . ?
C43A C42A H32A 120.5 . . ?
C41A C42A H32A 120.5 . . ?
C44A C43A C42A 120.1(5) . . ?
C44A C43A H33A 119.9 . . ?
C42A C43A H33A 119.9 . . ?
C43A C44A C45A 121.7(5) . . ?
C43A C44A H35A 119.2 . . ?
C45A C44A H35A 119.2 . . ?
C44A C45A C40A 118.5(5) . . ?
C44A C45A H34A 120.8 . . ?
C40A C45A H34A 120.8 . . ?
C45B C40B C41B 112.9(10) . . ?
C45B C40B P2 126.0(8) . . ?
C41B C40B P2 118.1(7) . . ?
C44B C45B C40B 128.0(14) . . ?
C44B C45B H45B 116.0 . . ?
C40B C45B H45B 116.0 . . ?
C43B C44B C45B 115.2(12) . . ?
C43B C44B H44B 122.4 . . ?
C45B C44B H44B 122.4 . . ?
C44B C43B C42B 120.2(8) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C41B C42B C43B 120.9(7) . . ?
C41B C42B H42B 119.5 . . ?
C43B C42B H42B 119.5 . . ?
C42B C41B C40B 122.1(8) . . ?
C42B C41B H41B 119.0 . . ?
C40B C41B H41B 119.0 . . ?
C47 C46 C51 117.9(3) . . ?
C47 C46 P2 121.5(2) . . ?
C51 C46 P2 120.4(2) . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 H40 119.6 . . ?
C48 C47 H40 119.6 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H36 120.2 . . ?
C47 C48 H36 120.2 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H37 119.6 . . ?
C48 C49 H37 119.6 . . ?
C49 C50 C51 119.8(4) . . ?
C49 C50 H38 120.1 . . ?
C51 C50 H38 120.1 . . ?
C50 C51 C46 121.0(4) . . ?
C50 C51 H39 119.5 . . ?
C46 C51 H39 119.5 . . ?
C57A C52A C53A 117.5(4) . . ?
C57A C52A P2 125.5(3) . . ?
C53A C52A P2 115.5(3) . . ?
C54A C53A C52A 121.0(6) . . ?
C54A C53A H53A 119.5 . . ?
C52A C53A H53A 119.5 . . ?
C52A C57A C56A 120.3(5) . . ?
C52A C57A H57A 119.8 . . ?
C56A C57A H57A 119.8 . . ?
C56A C55A C54A 119.0(8) . . ?
C56A C55A H55A 120.5 . . ?
C54A C55A H55A 120.5 . . ?
C55A C56A C57A 122.5(8) . . ?
C55A C56A H56A 118.8 . . ?
C57A C56A H56A 118.8 . . ?
C55A C54A C53A 119.1(8) . . ?
C55A C54A H54A 120.5 . . ?
C53A C54A H54A 120.5 . . ?
C53B C52B C57B 117.8(8) . . ?
C53B C52B P2 134.0(9) . . ?
C57B C52B P2 107.3(7) . . ?
C56B C57B C52B 121.8(9) . . ?
C56B C57B H57B 119.1 . . ?
C52B C57B H57B 119.1 . . ?
C55B C56B C57B 118.8(11) . . ?
C55B C56B C56B 108.7(17) . 2_865 ?
C57B C56B C56B 129.5(19) . 2_865 ?
C55B C56B H56B 120.6 . . ?
C57B C56B H56B 120.6 . . ?
C56B C56B H56B 20.1 2_865 . ?
C56B C55B C54B 119.5(9) . . ?
C56B C55B H55B 120.3 . . ?
C54B C55B H55B 120.3 . . ?
C55B C54B C53B 119.9(15) . . ?
C55B C54B H54B 120.1 . . ?
C53B C54B H54B 120.1 . . ?
C52B C53B C54B 119.7(15) . . ?
C52B C53B H53B 120.1 . . ?
C54B C53B H53B 120.1 . . ?
C1S Cl1S C1S 71.5(4) . 2_755 ?
Cl1S C1S Cl1S 108.5(4) . 2_755 ?
Cl1S C1S H1S1 110.0 . . ?
Cl1S C1S H1S1 110.0 2_755 . ?
Cl1S C1S H1S2 110.0 . . ?
Cl1S C1S H1S2 110.0 2_755 . ?
H1S1 C1S H1S2 108.4 . . ?

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
C25 N1 N2 C32 -5.2(5) . . . . ?
C25 N1 N2 C26 -179.2(3) . . . . ?
C7 P1 C1 C2 -9.2(4) . . . . ?
C13 P1 C1 C2 99.5(4) . . . . ?
Pd1 P1 C1 C2 -133.3(4) . . . . ?
C7 P1 C1 C6 168.1(3) . . . . ?
C13 P1 C1 C6 -83.2(3) . . . . ?
Pd1 P1 C1 C6 44.0(3) . . . . ?
C6 C1 C2 C3 3.1(7) . . . . ?
P1 C1 C2 C3 -179.5(4) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C1 3.1(7) . . . . ?
C2 C1 C6 C5 -4.1(6) . . . . ?
P1 C1 C6 C5 178.4(3) . . . . ?
C1 P1 C7 C8 -122.5(3) . . . . ?
C13 P1 C7 C8 128.3(3) . . . . ?
Pd1 P1 C7 C8 -0.8(3) . . . . ?
C1 P1 C7 C12 60.0(3) . . . . ?
C13 P1 C7 C12 -49.3(3) . . . . ?
Pd1 P1 C7 C12 -178.4(3) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
P1 C7 C8 C9 -179.7(4) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C8 C9 C10 C11 -0.2(8) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C7 -1.8(7) . . . . ?
C8 C7 C12 C11 2.5(6) . . . . ?
P1 C7 C12 C11 -179.9(3) . . . . ?
C1 P1 C13 C14 -151.8(3) . . . . ?
C7 P1 C13 C14 -38.5(3) . . . . ?
Pd1 P1 C13 C14 87.2(3) . . . . ?
C1 P1 C13 C18 31.6(3) . . . . ?
C7 P1 C13 C18 144.8(3) . . . . ?
Pd1 P1 C13 C18 -89.5(3) . . . . ?
C18 C13 C14 C15 -0.7(6) . . . . ?
P1 C13 C14 C15 -177.5(3) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C17 1.1(8) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C16 C17 C18 C13 1.4(7) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
P1 C13 C18 C17 176.7(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
Pd1 C19 C20 C21 176.0(3) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C20 C21 C22 C25 -179.7(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C25 C22 C23 C24 179.8(3) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
Pd1 C19 C24 C23 -175.7(3) . . . . ?
C22 C23 C24 C19 -0.5(6) . . . . ?
N2 N1 C25 N3 -4.5(5) . . . . ?
N2 N1 C25 C22 177.1(3) . . . . ?
C21 C22 C25 N3 3.5(5) . . . . ?
C23 C22 C25 N3 -176.0(3) . . . . ?
C21 C22 C25 N1 -177.9(3) . . . . ?
C23 C22 C25 N1 2.6(5) . . . . ?
N1 N2 C26 C27 37.8(4) . . . . ?
C32 N2 C26 C27 -136.4(4) . . . . ?
N1 N2 C26 C31 -137.9(3) . . . . ?
C32 N2 C26 C31 47.9(5) . . . . ?
C31 C26 C27 C28 0.2(6) . . . . ?
N2 C26 C27 C28 -175.5(4) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C26 0.1(6) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
N2 C26 C31 C30 175.6(3) . . . . ?
N1 N2 C32 O1 -168.5(3) . . . . ?
C26 N2 C32 O1 5.1(5) . . . . ?
N1 N2 C32 N4 12.9(5) . . . . ?
C26 N2 C32 N4 -173.5(3) . . . . ?
N3 N4 C32 O1 169.0(3) . . . . ?
C33 N4 C32 O1 -7.9(6) . . . . ?
N3 N4 C32 N2 -12.4(5) . . . . ?
C33 N4 C32 N2 170.7(3) . . . . ?
N3 N4 C33 C38 -22.9(5) . . . . ?
C32 N4 C33 C38 154.3(4) . . . . ?
N3 N4 C33 C34 152.2(3) . . . . ?
C32 N4 C33 C34 -30.6(5) . . . . ?
C38 C33 C34 C35 -0.9(6) . . . . ?
N4 C33 C34 C35 -175.9(3) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C34 C33 C38 C37 0.3(6) . . . . ?
N4 C33 C38 C37 175.4(4) . . . . ?
C36 C37 C38 C33 0.0(7) . . . . ?
N1 C25 N3 N4 4.8(5) . . . . ?
C22 C25 N3 N4 -176.7(3) . . . . ?
C32 N4 N3 C25 4.4(5) . . . . ?
C33 N4 N3 C25 -178.4(3) . . . . ?
C46 P2 C40A C41A -59.7(4) . . . . ?
C52A P2 C40A C41A -171.6(4) . . . . ?
Pd1 P2 C40A C41A 65.7(4) . . . . ?
C46 P2 C40A C45A 114.5(4) . . . . ?
C52A P2 C40A C45A 2.5(4) . . . . ?
Pd1 P2 C40A C45A -120.1(3) . . . . ?
C45A C40A C41A C42A 1.2(10) . . . . ?
P2 C40A C41A C42A 175.5(7) . . . . ?
C40A C41A C42A C43A -0.8(14) . . . . ?
C41A C42A C43A C44A 0.5(15) . . . . ?
C42A C43A C44A C45A -0.6(13) . . . . ?
C43A C44A C45A C40A 1.0(10) . . . . ?
C41A C40A C45A C44A -1.2(8) . . . . ?
P2 C40A C45A C44A -175.4(4) . . . . ?
C46 P2 C40B C45B 168.8(13) . . . . ?
C52B P2 C40B C45B 56.9(13) . . . . ?
Pd1 P2 C40B C45B -65.8(13) . . . . ?
C46 P2 C40B C41B -32.2(11) . . . . ?
C52B P2 C40B C41B -144.1(11) . . . . ?
Pd1 P2 C40B C41B 93.2(11) . . . . ?
C41B C40B C45B C44B 8(3) . . . . ?
P2 C40B C45B C44B 168.0(18) . . . . ?
C40B C45B C44B C43B -2(4) . . . . ?
C45B C44B C43B C42B -2(4) . . . . ?
C44B C43B C42B C41B 0(6) . . . . ?
C43B C42B C41B C40B 7(6) . . . . ?
C45B C40B C41B C42B -10(3) . . . . ?
P2 C40B C41B C42B -172(3) . . . . ?
C40B P2 C46 C47 125.0(3) . . . . ?
C40A P2 C46 C47 125.0(3) . . . . ?
C52B P2 C46 C47 -125.8(3) . . . . ?
C52A P2 C46 C47 -125.8(3) . . . . ?
Pd1 P2 C46 C47 -4.9(3) . . . . ?
C40B P2 C46 C51 -50.2(3) . . . . ?
C40A P2 C46 C51 -50.2(3) . . . . ?
C52B P2 C46 C51 58.9(3) . . . . ?
C52A P2 C46 C51 58.9(3) . . . . ?
Pd1 P2 C46 C51 179.9(2) . . . . ?
C51 C46 C47 C48 -0.8(5) . . . . ?
P2 C46 C47 C48 -176.2(3) . . . . ?
C46 C47 C48 C49 0.1(6) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C49 C50 C51 C46 -1.0(6) . . . . ?
C47 C46 C51 C50 1.2(5) . . . . ?
P2 C46 C51 C50 176.7(3) . . . . ?
C46 P2 C52A C57A 5.5(6) . . . . ?
C40A P2 C52A C57A 111.5(5) . . . . ?
Pd1 P2 C52A C57A -118.5(5) . . . . ?
C46 P2 C52A C53A 171.1(4) . . . . ?
C40A P2 C52A C53A -82.9(5) . . . . ?
Pd1 P2 C52A C53A 47.2(5) . . . . ?
C57A C52A C53A C54A -8.0(10) . . . . ?
P2 C52A C53A C54A -174.9(6) . . . . ?
C53A C52A C57A C56A 8.9(10) . . . . ?
P2 C52A C57A C56A 174.2(6) . . . . ?
C54A C55A C56A C57A 1(2) . . . . ?
C52A C57A C56A C55A -5.5(16) . . . . ?
C56A C55A C54A C53A 0.3(19) . . . . ?
C52A C53A C54A C55A 3.5(14) . . . . ?
C46 P2 C52B C53B 120(2) . . . . ?
C40B P2 C52B C53B -134(2) . . . . ?
Pd1 P2 C52B C53B -4(2) . . . . ?
C46 P2 C52B C57B -71.7(14) . . . . ?
C40B P2 C52B C57B 34.3(14) . . . . ?
Pd1 P2 C52B C57B 164.3(14) . . . . ?
C53B C52B C57B C56B -7(4) . . . . ?
P2 C52B C57B C56B -178(3) . . . . ?
C52B C57B C56B C55B 5(5) . . . . ?
C52B C57B C56B C56B 163(3) . . . 2_865 ?
C57B C56B C55B C54B -9(5) . . . . ?
C56B C56B C55B C54B -171(3) 2_865 . . . ?
C56B C55B C54B C53B 15(6) . . . . ?
C57B C52B C53B C54B 14(4) . . . . ?
P2 C52B C53B C54B -178(3) . . . . ?
C55B C54B C53B C52B -18(6) . . . . ?
C1S Cl1S C1S Cl1S -0.001(1) 2_755 . . 2_755 ?

_refine_diff_density_max         0.936
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.081

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2+hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_comp2f_PPV426
_database_code_depnum_ccdc_archive 'CCDC 1859580'
loop_
_audit_author_name
_audit_author_address
'Rybalova T.V'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis(triphenylphosphine)[4-(3-oxo-2,4-diphenyl-verdazyl-6-yl)phenyl]palladium (II) bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 Br N4 O P2 Pd, 0.843(C H2 Cl2)'
_chemical_formula_sum            'C56.84 H45.69 Br Cl1.69 N4 O P2 Pd'
_chemical_formula_weight         1108.79

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'
P P 0.1023 0.0942 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.7741(3)
_cell_length_b                   12.8315(4)
_cell_length_c                   19.8161(6)
_cell_angle_alpha                92.147(2)
_cell_angle_beta                 98.758(2)
_cell_angle_gamma                109.794(2)
_cell_volume                     2535.91(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.70

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1124.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4685
_exptl_absorpt_correction_T_max  0.5625
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45234
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         26.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10747
_reflns_number_gt                8481
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0704P)²+2.5565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     614
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_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
Pd Pd 0.15685(2) 0.09544(2) 0.32957(2) 0.03348(8) Uani 1 1 d . . . . .
Br Br 0.14135(4) -0.00196(3) 0.43732(2) 0.05412(12) Uani 1 1 d . . . . .
P1 P 0.31987(8) 0.25374(6) 0.39185(4) 0.03289(17) Uani 1 1 d . . . . .
P2 P -0.02556(8) -0.05284(7) 0.26914(4) 0.03449(18) Uani 1 1 d . . . . .
O1 O 0.3944(3) 0.3782(3) -0.12668(14) 0.0706(8) Uani 1 1 d . . . . .
N1 N 0.3998(3) 0.2524(3) 0.02903(14) 0.0479(7) Uani 1 1 d . . . . .
N2 N 0.4345(3) 0.2915(3) -0.03123(14) 0.0497(7) Uani 1 1 d . . . . .
N3 N 0.2989(3) 0.3989(3) -0.03357(14) 0.0495(7) Uani 1 1 d . . . . .
C27 C -0.0862(4) -0.1056(4) 0.0583(2) 0.0685(13) Uani 1 1 d . . . . .
H27 H -0.0748 -0.1535 0.0254 0.082 Uiso 1 1 calc R U . . .
C1 C 0.2402(3) 0.3006(3) 0.45574(17) 0.0426(8) Uani 1 1 d . . . . .
C2 C 0.1181(5) 0.3082(5) 0.4342(2) 0.0808(16) Uani 1 1 d . . . . .
H5 H 0.0790 0.2906 0.3882 0.097 Uiso 1 1 calc R U . . .
C3 C 0.0510(5) 0.3420(6) 0.4802(3) 0.104(2) Uani 1 1 d . . . . .
H1 H -0.0313 0.3491 0.4644 0.125 Uiso 1 1 calc R U . . .
C4 C 0.1041(6) 0.3647(6) 0.5478(3) 0.0932(18) Uani 1 1 d . . . . .
H4 H 0.0573 0.3847 0.5787 0.112 Uiso 1 1 calc R U . . .
C5 C 0.2274(6) 0.3579(5) 0.5704(2) 0.0860(16) Uani 1 1 d . . . . .
H2 H 0.2653 0.3749 0.6166 0.103 Uiso 1 1 calc R U . . .
C6 C 0.2960(5) 0.3256(4) 0.5245(2) 0.0628(11) Uani 1 1 d . . . . .
H3 H 0.3796 0.3208 0.5401 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4738(3) 0.2428(3) 0.43899(16) 0.0392(7) Uani 1 1 d . . . . .
C8 C 0.4900(4) 0.1424(3) 0.4454(2) 0.0518(9) Uani 1 1 d . . . . .
H10 H 0.4226 0.0777 0.4241 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6059(4) 0.1361(4) 0.4833(3) 0.0636(11) Uani 1 1 d . . . . .
H9 H 0.6159 0.0672 0.4867 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7053(4) 0.2292(4) 0.5155(2) 0.0646(11) Uani 1 1 d . . . . .
H8 H 0.7804 0.2235 0.5429 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6944(4) 0.3316(4) 0.5074(2) 0.0673(12) Uani 1 1 d . . . . .
H7 H 0.7641 0.3958 0.5273 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5797(4) 0.3389(3) 0.4696(2) 0.0578(10) Uani 1 1 d . . . . .
H6 H 0.5723 0.4084 0.4643 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3882(3) 0.3759(3) 0.34645(15) 0.0348(6) Uani 1 1 d . . . . .
C14 C 0.3614(4) 0.4722(3) 0.3547(2) 0.0587(10) Uani 1 1 d . . . . .
H15 H 0.3079 0.4793 0.3859 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4151(6) 0.5597(4) 0.3156(3) 0.0826(15) Uani 1 1 d . . . . .
H14 H 0.3972 0.6251 0.3216 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4920(5) 0.5515(4) 0.2696(2) 0.0700(12) Uani 1 1 d . . . . .
H13 H 0.5252 0.6102 0.2436 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5211(4) 0.4577(4) 0.2614(2) 0.0628(11) Uani 1 1 d . . . . .
H12 H 0.5751 0.4523 0.2300 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4711(4) 0.3703(3) 0.29952(19) 0.0491(8) Uani 1 1 d . . . . .
H11 H 0.4927 0.3066 0.2940 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1949(3) 0.1629(3) 0.24095(16) 0.0373(7) Uani 1 1 d . . . . .
C20 C 0.2716(4) 0.1198(3) 0.20483(18) 0.0462(8) Uani 1 1 d . . . . .
H30 H 0.2965 0.0614 0.2210 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3106(4) 0.1629(3) 0.14557(18) 0.0500(9) Uani 1 1 d . . . . .
H16 H 0.3621 0.1333 0.1226 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2747(3) 0.2490(3) 0.11961(16) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.1978(4) 0.2914(3) 0.15492(17) 0.0451(8) Uani 1 1 d . . . . .
H18 H 0.1711 0.3487 0.1382 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1604(4) 0.2485(3) 0.21542(17) 0.0463(8) Uani 1 1 d . . . . .
H17 H 0.1105 0.2790 0.2390 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3160(3) 0.2927(3) 0.05474(16) 0.0435(8) Uani 1 1 d . . . . .
C26 C 0.3777(4) 0.3577(3) -0.06888(18) 0.0518(9) Uani 1 1 d . . . . .
N4 N 0.2647(3) 0.3661(3) 0.02826(14) 0.0500(7) Uani 1 1 d . . . . .
C28 C 0.2364(4) 0.4724(3) -0.06410(17) 0.0494(9) Uani 1 1 d . . . . .
C29 C 0.1055(5) 0.4558(4) -0.0601(2) 0.0620(11) Uani 1 1 d . . . . .
H24 H 0.0561 0.3948 -0.0397 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0468(6) 0.5293(4) -0.0862(3) 0.0763(13) Uani 1 1 d . . . . .
H23 H -0.0420 0.5179 -0.0832 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1191(6) 0.6196(4) -0.1167(3) 0.0804(14) Uani 1 1 d . . . . .
H22 H 0.0793 0.6690 -0.1345 0.097 Uiso 1 1 calc R U . . .
C32 C 0.2511(6) 0.6360(4) -0.1207(2) 0.0789(14) Uani 1 1 d . . . . .
H21 H 0.3006 0.6972 -0.1408 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3098(5) 0.5622(4) -0.0950(2) 0.0618(11) Uani 1 1 d . . . . .
H20 H 0.3984 0.5728 -0.0984 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5251(4) 0.2473(4) -0.05836(18) 0.0515(9) Uani 1 1 d . . . . .
C35 C 0.5083(5) 0.1380(4) -0.0532(3) 0.0730(13) Uani 1 1 d . . . . .
H29 H 0.4384 0.0931 -0.0334 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5961(6) 0.0939(6) -0.0775(3) 0.0929(17) Uani 1 1 d . . . . .
H28 H 0.5843 0.0191 -0.0746 0.111 Uiso 1 1 calc R U . . .
C37 C 0.7001(6) 0.1604(6) -0.1057(3) 0.0922(18) Uani 1 1 d . . . . .
H27A H 0.7592 0.1309 -0.1216 0.111 Uiso 1 1 calc R U . . .
C38 C 0.7169(5) 0.2707(6) -0.1104(3) 0.0863(17) Uani 1 1 d . . . . .
H26 H 0.7876 0.3156 -0.1296 0.104 Uiso 1 1 calc R U . . .
C39 C 0.6294(4) 0.3161(4) -0.0868(2) 0.0702(13) Uani 1 1 d . . . . .
H25 H 0.6407 0.3907 -0.0899 0.084 Uiso 1 1 calc R U . . .
C40 C -0.0688(3) -0.0451(3) 0.17698(16) 0.0432(8) Uani 1 1 d . . . . .
C41 C -0.1161(4) 0.0385(3) 0.1556(2) 0.0564(10) Uani 1 1 d . . . . .
H31 H -0.1245 0.0889 0.1880 0.068 Uiso 1 1 calc R U . . .
C42 C -0.1509(5) 0.0476(4) 0.0861(2) 0.0713(13) Uani 1 1 d . . . . .
H32 H -0.1846 0.1027 0.0721 0.086 Uiso 1 1 calc R U . . .
C43 C -0.1356(5) -0.0247(5) 0.0382(2) 0.0737(14) Uani 1 1 d . . . . .
H34 H -0.1589 -0.0186 -0.0083 0.088 Uiso 1 1 calc R U . . .
C44 C -0.0528(4) -0.1171(3) 0.12763(18) 0.0522(9) Uani 1 1 d . . . . .
H33 H -0.0198 -0.1728 0.1409 0.063 Uiso 1 1 calc R U . . .
C45 C 0.0035(3) -0.1843(3) 0.27296(17) 0.0405(7) Uani 1 1 d . . . . .
C46 C -0.1006(4) -0.2866(3) 0.2578(2) 0.0544(9) Uani 1 1 d . . . . .
H39 H -0.1889 -0.2893 0.2480 0.065 Uiso 1 1 calc R U . . .
C47 C -0.0726(5) -0.3840(3) 0.2573(3) 0.0689(12) Uani 1 1 d . . . . .
H38 H -0.1425 -0.4521 0.2472 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0566(5) -0.3816(4) 0.2715(3) 0.0746(13) Uani 1 1 d . . . . .
H37 H 0.0745 -0.4476 0.2708 0.089 Uiso 1 1 calc R U . . .
C49 C 0.1598(5) -0.2814(4) 0.2866(3) 0.0817(15) Uani 1 1 d . . . . .
H36 H 0.2478 -0.2795 0.2963 0.098 Uiso 1 1 calc R U . . .
C50 C 0.1336(4) -0.1829(4) 0.2877(3) 0.0631(11) Uani 1 1 d . . . . .
H35 H 0.2040 -0.1153 0.2983 0.076 Uiso 1 1 calc R U . . .
C51 C -0.1889(3) -0.0798(3) 0.29609(16) 0.0376(7) Uani 1 1 d . . . . .
C52 C -0.1962(4) -0.0619(4) 0.36433(19) 0.0544(9) Uani 1 1 d . . . . .
H44 H -0.1181 -0.0329 0.3968 0.065 Uiso 1 1 calc R U . . .
C53 C -0.3205(4) -0.0872(4) 0.3845(2) 0.0667(12) Uani 1 1 d . . . . .
H40 H -0.3247 -0.0774 0.4307 0.080 Uiso 1 1 calc R U . . .
C54 C -0.4356(4) -0.1259(4) 0.3378(2) 0.0614(10) Uani 1 1 d . . . . .
H41 H -0.5179 -0.1397 0.3518 0.074 Uiso 1 1 calc R U . . .
C55 C -0.4299(4) -0.1446(4) 0.2698(2) 0.0604(10) Uani 1 1 d . . . . .
H42 H -0.5087 -0.1715 0.2377 0.072 Uiso 1 1 calc R U . . .
C56 C -0.3079(4) -0.1235(3) 0.24896(19) 0.0513(9) Uani 1 1 d . . . . .
H43 H -0.3051 -0.1386 0.2031 0.062 Uiso 1 1 calc R U . . .
C1S C 0.7430(7) 0.2007(5) 0.3250(3) 0.126(3) Uani 0.843(5) 1 d D . P . .
H1S1 H 0.7004 0.2084 0.3637 0.151 Uiso 0.843(5) 1 calc R U P . .
H1S2 H 0.7952 0.1532 0.3361 0.151 Uiso 0.843(5) 1 calc R U P . .
Cl1 Cl 0.8466(3) 0.3311(3) 0.30804(17) 0.1833(18) Uani 0.843(5) 1 d D . P . .
Cl2 Cl 0.6220(3) 0.14274(19) 0.25161(17) 0.1456(12) Uani 0.843(5) 1 d 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
Pd C19 2.023(3) . ?
Pd P1 2.3387(8) . ?
Pd P2 2.3445(8) . ?
Pd Br 2.5132(4) . ?
P1 C1 1.823(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.826(3) . ?
P2 C45 1.820(3) . ?
P2 C40 1.830(3) . ?
P2 C51 1.841(3) . ?
O1 C26 1.211(4) . ?
N1 C25 1.334(5) . ?
N1 N2 1.368(4) . ?
N2 C26 1.382(5) . ?
N2 C34 1.442(5) . ?
N3 N4 1.373(4) . ?
N3 C26 1.396(5) . ?
N3 C28 1.434(5) . ?
C27 C43 1.363(7) . ?
C27 C44 1.393(6) . ?
C27 H27 0.9300 . ?
C1 C2 1.357(6) . ?
C1 C6 1.382(5) . ?
C2 C3 1.387(6) . ?
C2 H5 0.9300 . ?
C3 C4 1.354(8) . ?
C3 H1 0.9300 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H2 0.9300 . ?
C6 H3 0.9300 . ?
C7 C8 1.366(5) . ?
C7 C12 1.403(5) . ?
C8 C9 1.384(6) . ?
C8 H10 0.9300 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(6) . ?
C10 H8 0.9300 . ?
C11 C12 1.378(6) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 C14 1.371(5) . ?
C13 C18 1.400(5) . ?
C14 C15 1.398(6) . ?
C14 H15 0.9300 . ?
C15 C16 1.345(7) . ?
C15 H14 0.9300 . ?
C16 C17 1.353(7) . ?
C16 H13 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H12 0.9300 . ?
C18 H11 0.9300 . ?
C19 C24 1.364(5) . ?
C19 C20 1.400(5) . ?
C20 C21 1.379(5) . ?
C20 H30 0.9300 . ?
C21 C22 1.381(5) . ?
C21 H16 0.9300 . ?
C22 C23 1.387(5) . ?
C22 C25 1.491(4) . ?
C23 C24 1.397(5) . ?
C23 H18 0.9300 . ?
C24 H17 0.9300 . ?
C25 N4 1.330(5) . ?
C28 C29 1.369(6) . ?
C28 C33 1.383(5) . ?
C29 C30 1.377(6) . ?
C29 H24 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H23 0.9300 . ?
C31 C32 1.380(8) . ?
C31 H22 0.9300 . ?
C32 C33 1.379(7) . ?
C32 H21 0.9300 . ?
C33 H20 0.9300 . ?
C34 C35 1.362(6) . ?
C34 C39 1.384(6) . ?
C35 C36 1.388(7) . ?
C35 H29 0.9300 . ?
C36 C37 1.368(8) . ?
C36 H28 0.9300 . ?
C37 C38 1.374(9) . ?
C37 H27A 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H26 0.9300 . ?
C39 H25 0.9300 . ?
C40 C41 1.389(6) . ?
C40 C44 1.390(5) . ?
C41 C42 1.391(6) . ?
C41 H31 0.9300 . ?
C42 C43 1.368(7) . ?
C42 H32 0.9300 . ?
C43 H34 0.9300 . ?
C44 H33 0.9300 . ?
C45 C50 1.380(5) . ?
C45 C46 1.393(5) . ?
C46 C47 1.382(6) . ?
C46 H39 0.9300 . ?
C47 C48 1.367(7) . ?
C47 H38 0.9300 . ?
C48 C49 1.371(7) . ?
C48 H37 0.9300 . ?
C49 C50 1.386(6) . ?
C49 H36 0.9300 . ?
C50 H35 0.9300 . ?
C51 C52 1.382(5) . ?
C51 C56 1.392(5) . ?
C52 C53 1.391(6) . ?
C52 H44 0.9300 . ?
C53 C54 1.356(6) . ?
C53 H40 0.9300 . ?
C54 C55 1.374(6) . ?
C54 H41 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H42 0.9300 . ?
C56 H43 0.9300 . ?
C1S Cl1 1.746(4) . ?
C1S Cl2 1.748(5) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

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 Pd P1 89.99(9) . . ?
C19 Pd P2 90.57(9) . . ?
P1 Pd P2 173.00(3) . . ?
C19 Pd Br 169.92(10) . . ?
P1 Pd Br 89.84(2) . . ?
P2 Pd Br 90.83(2) . . ?
C1 P1 C7 105.95(16) . . ?
C1 P1 C13 104.55(15) . . ?
C7 P1 C13 100.74(15) . . ?
C1 P1 Pd 106.45(11) . . ?
C7 P1 Pd 119.40(11) . . ?
C13 P1 Pd 118.33(10) . . ?
C45 P2 C40 103.06(16) . . ?
C45 P2 C51 104.98(15) . . ?
C40 P2 C51 101.33(15) . . ?
C45 P2 Pd 111.91(11) . . ?
C40 P2 Pd 116.62(11) . . ?
C51 P2 Pd 117.24(11) . . ?
C25 N1 N2 115.2(3) . . ?
N1 N2 C26 124.4(3) . . ?
N1 N2 C34 114.6(3) . . ?
C26 N2 C34 120.6(3) . . ?
N4 N3 C26 124.2(3) . . ?
N4 N3 C28 114.9(3) . . ?
C26 N3 C28 120.6(3) . . ?
C43 C27 C44 120.6(4) . . ?
C43 C27 H27 119.7 . . ?
C44 C27 H27 119.7 . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 P1 117.6(3) . . ?
C6 C1 P1 123.5(3) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H5 119.6 . . ?
C3 C2 H5 119.6 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H1 119.7 . . ?
C2 C3 H1 119.7 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H3 120.0 . . ?
C5 C6 H3 120.0 . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 P1 121.6(3) . . ?
C12 C7 P1 120.3(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H10 119.8 . . ?
C9 C8 H10 119.8 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H8 120.1 . . ?
C11 C10 H8 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H7 120.2 . . ?
C12 C11 H7 120.2 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H6 119.6 . . ?
C7 C12 H6 119.6 . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 P1 124.0(3) . . ?
C18 C13 P1 118.1(3) . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H15 120.3 . . ?
C15 C14 H15 120.3 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H14 119.2 . . ?
C14 C15 H14 119.2 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H13 120.1 . . ?
C17 C16 H13 120.1 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H12 119.9 . . ?
C18 C17 H12 119.9 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H11 119.5 . . ?
C13 C18 H11 119.5 . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 Pd 127.1(2) . . ?
C20 C19 Pd 115.2(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H30 119.6 . . ?
C19 C20 H30 119.6 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H16 119.3 . . ?
C20 C21 H16 119.3 . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C25 120.3(3) . . ?
C23 C22 C25 121.6(3) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H18 119.9 . . ?
C24 C23 H18 119.9 . . ?
C19 C24 C23 121.8(3) . . ?
C19 C24 H17 119.1 . . ?
C23 C24 H17 119.1 . . ?
N4 C25 N1 127.0(3) . . ?
N4 C25 C22 117.1(3) . . ?
N1 C25 C22 115.9(3) . . ?
O1 C26 N2 123.7(4) . . ?
O1 C26 N3 123.1(4) . . ?
N2 C26 N3 113.2(3) . . ?
C25 N4 N3 115.1(3) . . ?
C29 C28 C33 120.2(4) . . ?
C29 C28 N3 119.7(3) . . ?
C33 C28 N3 120.0(4) . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H24 120.0 . . ?
C30 C29 H24 120.0 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H23 119.8 . . ?
C29 C30 H23 119.8 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H22 120.3 . . ?
C32 C31 H22 120.3 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H21 119.8 . . ?
C33 C32 H21 119.8 . . ?
C32 C33 C28 119.6(5) . . ?
C32 C33 H20 120.2 . . ?
C28 C33 H20 120.2 . . ?
C35 C34 C39 121.3(4) . . ?
C35 C34 N2 118.5(3) . . ?
C39 C34 N2 120.2(4) . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H29 120.2 . . ?
C36 C35 H29 120.2 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H28 119.9 . . ?
C35 C36 H28 119.9 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H27A 120.1 . . ?
C36 C37 H27A 120.1 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H26 119.6 . . ?
C39 C38 H26 119.6 . . ?
C34 C39 C38 118.3(5) . . ?
C34 C39 H25 120.8 . . ?
C38 C39 H25 120.8 . . ?
C41 C40 C44 118.7(3) . . ?
C41 C40 P2 118.4(3) . . ?
C44 C40 P2 122.9(3) . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H31 119.7 . . ?
C42 C41 H31 119.7 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H32 120.0 . . ?
C41 C42 H32 120.0 . . ?
C27 C43 C42 120.3(4) . . ?
C27 C43 H34 119.8 . . ?
C42 C43 H34 119.8 . . ?
C40 C44 C27 119.9(4) . . ?
C40 C44 H33 120.1 . . ?
C27 C44 H33 120.1 . . ?
C50 C45 C46 118.8(3) . . ?
C50 C45 P2 119.0(3) . . ?
C46 C45 P2 122.2(3) . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H39 120.0 . . ?
C45 C46 H39 120.0 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H38 119.6 . . ?
C46 C47 H38 119.6 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 H37 120.1 . . ?
C49 C48 H37 120.1 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H36 119.9 . . ?
C50 C49 H36 119.9 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H35 119.8 . . ?
C49 C50 H35 119.8 . . ?
C52 C51 C56 118.5(3) . . ?
C52 C51 P2 120.5(3) . . ?
C56 C51 P2 121.0(3) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H44 120.0 . . ?
C53 C52 H44 120.0 . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 H40 119.5 . . ?
C52 C53 H40 119.5 . . ?
C53 C54 C55 119.6(4) . . ?
C53 C54 H41 120.2 . . ?
C55 C54 H41 120.2 . . ?
C54 C55 C56 120.3(4) . . ?
C54 C55 H42 119.8 . . ?
C56 C55 H42 119.8 . . ?
C55 C56 C51 120.5(4) . . ?
C55 C56 H43 119.7 . . ?
C51 C56 H43 119.7 . . ?
Cl1 C1S Cl2 107.7(3) . . ?
Cl1 C1S H1S1 110.2 . . ?
Cl2 C1S H1S1 110.2 . . ?
Cl1 C1S H1S2 110.2 . . ?
Cl2 C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?

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
C25 N1 N2 C26 -7.5(5) . . . . ?
C25 N1 N2 C34 180.0(3) . . . . ?
C7 P1 C1 C2 -175.7(4) . . . . ?
C13 P1 C1 C2 78.4(4) . . . . ?
Pd P1 C1 C2 -47.6(4) . . . . ?
C7 P1 C1 C6 2.6(4) . . . . ?
C13 P1 C1 C6 -103.3(4) . . . . ?
Pd P1 C1 C6 130.7(3) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
P1 C1 C2 C3 179.2(5) . . . . ?
C1 C2 C3 C4 -2.1(11) . . . . ?
C2 C3 C4 C5 2.3(11) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
P1 C1 C6 C5 -178.2(4) . . . . ?
C4 C5 C6 C1 0.2(9) . . . . ?
C1 P1 C7 C8 112.3(3) . . . . ?
C13 P1 C7 C8 -139.0(3) . . . . ?
Pd P1 C7 C8 -7.6(3) . . . . ?
C1 P1 C7 C12 -67.9(3) . . . . ?
C13 P1 C7 C12 40.7(3) . . . . ?
Pd P1 C7 C12 172.1(3) . . . . ?
C12 C7 C8 C9 2.4(6) . . . . ?
P1 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C8 C9 C10 C11 -3.7(7) . . . . ?
C9 C10 C11 C12 3.5(7) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C8 C7 C12 C11 -2.6(6) . . . . ?
P1 C7 C12 C11 177.7(4) . . . . ?
C1 P1 C13 C14 -9.2(4) . . . . ?
C7 P1 C13 C14 -119.0(3) . . . . ?
Pd P1 C13 C14 108.9(3) . . . . ?
C1 P1 C13 C18 171.9(3) . . . . ?
C7 P1 C13 C18 62.1(3) . . . . ?
Pd P1 C13 C18 -69.9(3) . . . . ?
C18 C13 C14 C15 1.1(6) . . . . ?
P1 C13 C14 C15 -177.8(4) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C17 C18 C13 0.9(7) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
P1 C13 C18 C17 177.2(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
Pd C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C25 -178.9(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C25 C22 C23 C24 179.8(3) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
Pd C19 C24 C23 177.0(3) . . . . ?
C22 C23 C24 C19 -1.4(6) . . . . ?
N2 N1 C25 N4 -0.4(5) . . . . ?
N2 N1 C25 C22 178.7(3) . . . . ?
C21 C22 C25 N4 172.1(3) . . . . ?
C23 C22 C25 N4 -6.8(5) . . . . ?
C21 C22 C25 N1 -7.1(5) . . . . ?
C23 C22 C25 N1 174.1(3) . . . . ?
N1 N2 C26 O1 -168.6(4) . . . . ?
C34 N2 C26 O1 3.5(6) . . . . ?
N1 N2 C26 N3 11.4(5) . . . . ?
C34 N2 C26 N3 -176.4(3) . . . . ?
N4 N3 C26 O1 171.5(4) . . . . ?
C28 N3 C26 O1 -2.2(6) . . . . ?
N4 N3 C26 N2 -8.6(5) . . . . ?
C28 N3 C26 N2 177.7(3) . . . . ?
N1 C25 N4 N3 2.9(5) . . . . ?
C22 C25 N4 N3 -176.2(3) . . . . ?
C26 N3 N4 C25 2.0(5) . . . . ?
C28 N3 N4 C25 176.1(3) . . . . ?
N4 N3 C28 C29 -39.0(5) . . . . ?
C26 N3 C28 C29 135.3(4) . . . . ?
N4 N3 C28 C33 138.4(4) . . . . ?
C26 N3 C28 C33 -47.4(5) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
N3 C28 C29 C30 176.7(4) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C28 -1.0(7) . . . . ?
C29 C28 C33 C32 1.0(6) . . . . ?
N3 C28 C33 C32 -176.3(4) . . . . ?
N1 N2 C34 C35 38.8(5) . . . . ?
C26 N2 C34 C35 -134.1(4) . . . . ?
N1 N2 C34 C39 -139.0(4) . . . . ?
C26 N2 C34 C39 48.1(5) . . . . ?
C39 C34 C35 C36 -0.8(7) . . . . ?
N2 C34 C35 C36 -178.5(4) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C35 C36 C37 C38 -0.5(9) . . . . ?
C36 C37 C38 C39 0.1(9) . . . . ?
C35 C34 C39 C38 0.4(7) . . . . ?
N2 C34 C39 C38 178.1(4) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C45 P2 C40 C41 171.0(3) . . . . ?
C51 P2 C40 C41 62.5(3) . . . . ?
Pd P2 C40 C41 -66.0(3) . . . . ?
C45 P2 C40 C44 -10.9(3) . . . . ?
C51 P2 C40 C44 -119.4(3) . . . . ?
Pd P2 C40 C44 112.1(3) . . . . ?
C44 C40 C41 C42 2.1(6) . . . . ?
P2 C40 C41 C42 -179.7(3) . . . . ?
C40 C41 C42 C43 -1.6(7) . . . . ?
C44 C27 C43 C42 1.0(7) . . . . ?
C41 C42 C43 C27 0.0(7) . . . . ?
C41 C40 C44 C27 -1.1(5) . . . . ?
P2 C40 C44 C27 -179.2(3) . . . . ?
C43 C27 C44 C40 -0.5(6) . . . . ?
C40 P2 C45 C50 104.6(3) . . . . ?
C51 P2 C45 C50 -149.7(3) . . . . ?
Pd P2 C45 C50 -21.5(3) . . . . ?
C40 P2 C45 C46 -71.8(3) . . . . ?
C51 P2 C45 C46 33.9(3) . . . . ?
Pd P2 C45 C46 162.1(3) . . . . ?
C50 C45 C46 C47 -0.4(6) . . . . ?
P2 C45 C46 C47 176.0(3) . . . . ?
C45 C46 C47 C48 -0.1(7) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
C46 C45 C50 C49 0.6(7) . . . . ?
P2 C45 C50 C49 -175.8(4) . . . . ?
C48 C49 C50 C45 -0.5(8) . . . . ?
C45 P2 C51 C52 90.8(3) . . . . ?
C40 P2 C51 C52 -162.2(3) . . . . ?
Pd P2 C51 C52 -34.1(3) . . . . ?
C45 P2 C51 C56 -86.2(3) . . . . ?
C40 P2 C51 C56 20.8(3) . . . . ?
Pd P2 C51 C56 148.9(3) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
P2 C51 C52 C53 -177.2(3) . . . . ?
C51 C52 C53 C54 -2.3(7) . . . . ?
C52 C53 C54 C55 2.6(7) . . . . ?
C53 C54 C55 C56 -0.4(7) . . . . ?
C54 C55 C56 C51 -2.0(7) . . . . ?
C52 C51 C56 C55 2.3(6) . . . . ?
P2 C51 C56 C55 179.3(3) . . . . ?

_refine_diff_density_max         1.203
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ch2Cl2+heptane'
