# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 Cl4 N4 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H76 Cl8 N4 P2 Pd2'
_chemical_formula_weight         1531.69

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.0625(11)
_cell_length_b                   24.805(2)
_cell_length_c                   13.2469(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.600(2)
_cell_angle_gamma                90.00
_cell_volume                     3603.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6976
_cell_measurement_theta_min      2.357
_cell_measurement_theta_max      26.354

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17895
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6318
_reflns_number_gt                4728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+8.4049P] 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         6318
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.65612(3) 0.604698(13) 0.67775(3) 0.03332(13) Uani 1 1 d . A 1
P1 P 0.67081(11) 0.54827(5) 0.54440(10) 0.0311(3) Uani 1 1 d . A 1
Cl1 Cl 0.69690(12) 0.52883(5) 0.78791(10) 0.0472(3) Uani 1 1 d . A 1
Cl2 Cl 0.60587(17) 0.67858(6) 0.56436(13) 0.0674(4) Uani 1 1 d . A 1
N1 N 0.5710(4) 0.67825(18) 0.8210(4) 0.0521(12) Uani 1 1 d . A 1
N2 N 0.7637(4) 0.66393(19) 0.8960(4) 0.0523(12) Uani 1 1 d . A 1
C1 C 0.6602(5) 0.65206(19) 0.8054(4) 0.0419(12) Uani 1 1 d . A 1
C2 C 0.7375(6) 0.6983(3) 0.9655(5) 0.0711(19) Uani 1 1 d . A 1
H2 H 0.7934 0.7128 1.0320 0.085 Uiso 1 1 calc R A 1
C3 C 0.6194(6) 0.7068(3) 0.9203(5) 0.0720(19) Uani 1 1 d . A 1
H3 H 0.5761 0.7280 0.9494 0.086 Uiso 1 1 calc R A 1
C4 C 0.4418(5) 0.6790(2) 0.7483(5) 0.0506(14) Uani 1 1 d . A 1
C5 C 0.3714(5) 0.6353(2) 0.7492(5) 0.0546(14) Uani 1 1 d . A 1
C6 C 0.2457(6) 0.6395(3) 0.6854(5) 0.0635(17) Uani 1 1 d . A 1
H6 H 0.1963 0.6103 0.6826 0.076 Uiso 1 1 calc R A 1
C7 C 0.1927(6) 0.6853(3) 0.6266(6) 0.0670(17) Uani 1 1 d . A 1
C8 C 0.2685(6) 0.7275(3) 0.6286(6) 0.0722(18) Uani 1 1 d . A 1
H8 H 0.2342 0.7584 0.5880 0.087 Uiso 1 1 calc R A 1
C9 C 0.3930(6) 0.7253(2) 0.6885(6) 0.0621(16) Uani 1 1 d . A 1
C10 C 0.4256(6) 0.5854(3) 0.8174(6) 0.077(2) Uani 1 1 d . A 1
H10A H 0.4862 0.5705 0.7962 0.116 Uiso 1 1 calc R A 1
H10B H 0.3624 0.5592 0.8045 0.116 Uiso 1 1 calc R A 1
H10C H 0.4625 0.5947 0.8947 0.116 Uiso 1 1 calc R A 1
C11 C 0.0554(6) 0.6903(4) 0.5631(7) 0.099(3) Uani 1 1 d . A 1
H11A H 0.0334 0.6849 0.4854 0.148 Uiso 1 1 calc R A 1
H11B H 0.0300 0.7256 0.5745 0.148 Uiso 1 1 calc R A 1
H11C H 0.0159 0.6637 0.5893 0.148 Uiso 1 1 calc R A 1
C12 C 0.4717(7) 0.7729(3) 0.6897(7) 0.090(2) Uani 1 1 d . A 1
H12A H 0.4828 0.7957 0.7516 0.135 Uiso 1 1 calc R A 1
H12B H 0.4328 0.7929 0.6219 0.135 Uiso 1 1 calc R A 1
H12C H 0.5497 0.7602 0.6962 0.135 Uiso 1 1 calc R A 1
C13 C 0.8857(5) 0.6457(2) 0.9188(5) 0.0513(14) Uani 1 1 d . A 1
C14 C 0.9503(5) 0.6711(2) 0.8670(5) 0.0557(15) Uani 1 1 d . A 1
C15 C 1.0689(6) 0.6529(3) 0.8943(5) 0.0635(17) Uani 1 1 d . A 1
H15 H 1.1143 0.6690 0.8605 0.076 Uiso 1 1 calc R A 1
C16 C 1.1211(6) 0.6120(3) 0.9696(5) 0.0667(17) Uani 1 1 d . A 1
C17 C 1.0513(6) 0.5875(3) 1.0175(5) 0.0698(18) Uani 1 1 d . A 1
H17 H 1.0844 0.5590 1.0663 0.084 Uiso 1 1 calc R A 1
C18 C 0.9344(6) 0.6042(3) 0.9950(5) 0.0618(16) Uani 1 1 d . A 1
C19 C 0.8978(7) 0.7166(3) 0.7869(6) 0.083(2) Uani 1 1 d . A 1
H19A H 0.8506 0.7024 0.7141 0.124 Uiso 1 1 calc R A 1
H19B H 0.9628 0.7384 0.7853 0.124 Uiso 1 1 calc R A 1
H19C H 0.8465 0.7382 0.8099 0.124 Uiso 1 1 calc R A 1
C20 C 1.2508(6) 0.5939(4) 0.9999(7) 0.099(3) Uani 1 1 d . A 1
H20A H 1.2869 0.6163 0.9626 0.148 Uiso 1 1 calc R A 1
H20B H 1.2509 0.5571 0.9775 0.148 Uiso 1 1 calc R A 1
H20C H 1.2970 0.5969 1.0787 0.148 Uiso 1 1 calc R A 1
C21 C 0.8645(7) 0.5782(3) 1.0539(5) 0.087(2) Uani 1 1 d . A 1
H21A H 0.8927 0.5419 1.0739 0.130 Uiso 1 1 calc R A 1
H21B H 0.7791 0.5778 1.0054 0.130 Uiso 1 1 calc R A 1
H21C H 0.8772 0.5983 1.1196 0.130 Uiso 1 1 calc R A 1
C22 C 0.5652(4) 0.49116(17) 0.5133(4) 0.0337(10) Uani 1 1 d . . 1
H22A H 0.5662 0.4714 0.4504 0.040 Uiso 1 1 calc R . 1
H22B H 0.5929 0.4670 0.5765 0.040 Uiso 1 1 calc R . 1
C23 C 0.6566(4) 0.57518(19) 0.4112(4) 0.0365(11) Uani 1 1 d . A 1
C24 C 0.5768(5) 0.5548(2) 0.3090(4) 0.0480(13) Uani 1 1 d . A 1
H24 H 0.5220 0.5278 0.3059 0.058 Uiso 1 1 calc R A 1
C25 C 0.5783(6) 0.5744(3) 0.2124(5) 0.0600(16) Uani 1 1 d . A 1
H25 H 0.5267 0.5595 0.1447 0.072 Uiso 1 1 calc R A 1
C26 C 0.6550(6) 0.6156(3) 0.2151(5) 0.0627(17) Uani 1 1 d . A 1
H26 H 0.6545 0.6291 0.1495 0.075 Uiso 1 1 calc R A 1
C27 C 0.7327(6) 0.6369(2) 0.3155(5) 0.0605(16) Uani 1 1 d . A 1
H27 H 0.7853 0.6647 0.3177 0.073 Uiso 1 1 calc R A 1
C28 C 0.7333(5) 0.6173(2) 0.4128(5) 0.0472(13) Uani 1 1 d . A 1
H28 H 0.7853 0.6324 0.4803 0.057 Uiso 1 1 calc R A 1
C29 C 0.8225(4) 0.51837(18) 0.5946(4) 0.0369(11) Uani 1 1 d . A 1
C30 C 0.8463(5) 0.4743(2) 0.5426(5) 0.0545(14) Uani 1 1 d . A 1
H30 H 0.7831 0.4581 0.4830 0.065 Uiso 1 1 calc R A 1
C31 C 0.9637(6) 0.4544(3) 0.5788(6) 0.0681(18) Uani 1 1 d . A 1
H31 H 0.9789 0.4248 0.5433 0.082 Uiso 1 1 calc R A 1
C32 C 1.0572(6) 0.4777(3) 0.6661(5) 0.0634(17) Uani 1 1 d . A 1
H32 H 1.1357 0.4639 0.6904 0.076 Uiso 1 1 calc R A 1
C33 C 1.0350(5) 0.5212(3) 0.7175(5) 0.0589(15) Uani 1 1 d . A 1
H33 H 1.0991 0.5376 0.7760 0.071 Uiso 1 1 calc R A 1
C34 C 0.9178(5) 0.5411(2) 0.6833(4) 0.0472(13) Uani 1 1 d . A 1
H34 H 0.9033 0.5702 0.7205 0.057 Uiso 1 1 calc R A 1
C35 C 0.2046(5) 0.8280(2) 0.8208(4) 0.229(18) Uani 0.569(6) 1 d P B 1
H35A H 0.1333 0.8205 0.7528 0.275 Uiso 0.569(6) 1 calc PR B 1
H35B H 0.1760 0.8438 0.8726 0.275 Uiso 0.569(6) 1 calc PR B 1
Cl3 Cl 0.2896(5) 0.8762(2) 0.7910(4) 0.172(4) Uani 0.569(6) 1 d PR B 1
Cl4 Cl 0.2740(5) 0.7659(2) 0.8764(4) 0.178(3) Uani 0.569(6) 1 d PR B 1
C35' C 0.1969(7) 0.8677(2) 0.7820(5) 0.21(2) Uani 0.431(6) 1 d P B 2
H35C H 0.1721 0.9029 0.7971 0.258 Uiso 0.431(6) 1 calc PR B 2
H35D H 0.2116 0.8693 0.7155 0.258 Uiso 0.431(6) 1 calc PR B 2
Cl3' Cl 0.3190(7) 0.8425(2) 0.8933(5) 0.175(4) Uani 0.431(6) 1 d PR B 2
Cl4' Cl 0.0956(7) 0.8186(2) 0.7753(5) 0.180(4) Uani 0.431(6) 1 d PR B 2


_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 C1 2.043(5) . ?
Pd1 Cl2 2.2857(14) . ?
Pd1 Cl1 2.3055(12) . ?
Pd1 P1 2.3177(12) . ?
P1 C29 1.824(5) . ?
P1 C23 1.827(5) . ?
P1 C22 1.833(4) . ?
N1 C1 1.344(6) . ?
N1 C3 1.391(7) . ?
N1 C4 1.452(7) . ?
N2 C1 1.355(6) . ?
N2 C2 1.385(7) . ?
N2 C13 1.446(7) . ?
C2 C3 1.312(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 C9 1.380(8) . ?
C5 C6 1.399(8) . ?
C5 C10 1.512(8) . ?
C6 C7 1.373(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(9) . ?
C7 C11 1.519(9) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C12 1.511(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.386(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.397(8) . ?
C14 C19 1.498(9) . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(9) . ?
C16 C20 1.512(9) . ?
C17 C18 1.378(9) . ?
C17 H17 0.9300 . ?
C18 C21 1.511(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C22 1.527(9) 3_666 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.388(7) . ?
C23 C28 1.389(7) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.376(7) . ?
C29 C30 1.384(7) . ?
C30 C31 1.383(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.359(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 Cl3 1.7238 . ?
C35 Cl4 1.7616 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35' Cl4' 1.7022 . ?
C35' Cl3' 1.7114 . ?
C35' H35C 0.9700 . ?
C35' H35D 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
C1 Pd1 Cl2 89.51(15) . . ?
C1 Pd1 Cl1 91.15(15) . . ?
Cl2 Pd1 Cl1 177.17(6) . . ?
C1 Pd1 P1 174.33(15) . . ?
Cl2 Pd1 P1 93.83(5) . . ?
Cl1 Pd1 P1 85.73(4) . . ?
C29 P1 C23 100.2(2) . . ?
C29 P1 C22 105.4(2) . . ?
C23 P1 C22 106.7(2) . . ?
C29 P1 Pd1 110.53(16) . . ?
C23 P1 Pd1 120.63(16) . . ?
C22 P1 Pd1 111.82(15) . . ?
C1 N1 C3 110.1(5) . . ?
C1 N1 C4 127.7(4) . . ?
C3 N1 C4 122.2(5) . . ?
C1 N2 C2 110.0(5) . . ?
C1 N2 C13 126.8(4) . . ?
C2 N2 C13 123.2(5) . . ?
N1 C1 N2 105.1(4) . . ?
N1 C1 Pd1 131.3(4) . . ?
N2 C1 Pd1 123.6(4) . . ?
C3 C2 N2 107.5(5) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 107.3(5) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C5 C4 C9 122.8(5) . . ?
C5 C4 N1 118.6(5) . . ?
C9 C4 N1 118.3(5) . . ?
C4 C5 C6 116.8(6) . . ?
C4 C5 C10 122.3(6) . . ?
C6 C5 C10 120.9(5) . . ?
C7 C6 C5 122.5(6) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 117.7(6) . . ?
C6 C7 C11 121.7(6) . . ?
C8 C7 C11 120.5(7) . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 117.7(6) . . ?
C8 C9 C12 120.4(6) . . ?
C4 C9 C12 121.9(6) . . ?
C14 C13 C18 122.8(5) . . ?
C14 C13 N2 119.2(5) . . ?
C18 C13 N2 118.0(5) . . ?
C13 C14 C15 116.9(6) . . ?
C13 C14 C19 122.3(6) . . ?
C15 C14 C19 120.8(6) . . ?
C16 C15 C14 122.4(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C20 121.3(7) . . ?
C17 C16 C20 120.5(7) . . ?
C18 C17 C16 122.1(7) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 117.7(6) . . ?
C17 C18 C21 120.1(6) . . ?
C13 C18 C21 122.2(6) . . ?
C22 C22 P1 112.5(4) 3_666 . ?
C22 C22 H22A 109.1 3_666 . ?
P1 C22 H22A 109.1 . . ?
C22 C22 H22B 109.1 3_666 . ?
P1 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 118.4(5) . . ?
C24 C23 P1 123.8(4) . . ?
C28 C23 P1 117.7(4) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 118.4(5) . . ?
C34 C29 P1 119.9(4) . . ?
C30 C29 P1 121.6(4) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.6(5) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
Cl3 C35 Cl4 118.6 . . ?
Cl3 C35 H35A 107.7 . . ?
Cl4 C35 H35A 107.7 . . ?
Cl3 C35 H35B 107.7 . . ?
Cl4 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
Cl4' C35' Cl3' 97.2 . . ?
Cl4' C35' H35C 112.3 . . ?
Cl3' C35' H35C 112.3 . . ?
Cl4' C35' H35D 112.3 . . ?
Cl3' C35' H35D 112.3 . . ?
H35C C35' H35D 109.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 950139'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H96 Cl4 N4 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H100 Cl8 N4 P2 Pd2'
_chemical_formula_weight         1700.00

# start Validation Reply Form
_vrf_RINTA01_2                   
;
ALERT_3_B The value of Rint is greater than 0.12 .........      0.223       
RESPONSE:
We made several attempts to obtain better quality data for this structure, 
however, due to poor crystal quality, disorder  etc. the R2 value is high.
This structure was included for comparison with the other 5 similar 
compounds.We are confidant the structural characterization is valid.
;
_vrf_PLAT220_2                   
;
ALERT_2_B  Large Non-Solvent    C     Ueq(max)/Ueq(min) ...    4.5 Ratio           
RESPONSE:
These alerts are generated due to the poor crystal quality and a amount of 
disorder in the structure.
;
# end Validation Reply Form

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.168(6)
_cell_length_b                   13.479(7)
_cell_length_c                   28.285(13)
_cell_angle_alpha                99.380(7)
_cell_angle_beta                 90.260(8)
_cell_angle_gamma                119.210(7)
_cell_volume                     4303(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8668
_cell_measurement_theta_min      2.4148
_cell_measurement_theta_max      28.1033

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21896
_diffrn_reflns_av_R_equivalents  0.2229
_diffrn_reflns_av_unetI/netI     0.1551
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14904
_reflns_number_gt                10500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0485P)²+58.7681P] 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         14904
_refine_ls_number_parameters     875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2676
_refine_ls_wR_factor_gt          0.2367
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39568(6) 0.48707(6) 0.37983(3) 0.0318(2) Uani 1 1 d . . .
Pd2 Pd 0.90856(6) 0.51283(6) 0.12025(3) 0.0313(2) Uani 1 1 d . . .
P1 P 0.5149(2) 0.4475(2) 0.42276(10) 0.0350(6) Uani 1 1 d . . .
P2 P 1.0680(2) 0.5526(2) 0.07711(10) 0.0337(6) Uani 1 1 d . . .
Cl1 Cl 0.2600(2) 0.4357(3) 0.43459(11) 0.0489(7) Uani 1 1 d . . .
Cl2 Cl 0.5210(2) 0.5200(3) 0.32008(11) 0.0503(7) Uani 1 1 d . . .
Cl3 Cl 0.8236(2) 0.5637(3) 0.06576(11) 0.0485(7) Uani 1 1 d . . .
Cl4 Cl 1.0017(2) 0.4805(3) 0.17969(11) 0.0505(7) Uani 1 1 d . . .
N1 N 0.2123(7) 0.4766(7) 0.3096(4) 0.042(2) Uani 1 1 d . . .
N2 N 0.3425(7) 0.6500(7) 0.3395(3) 0.038(2) Uani 1 1 d . . .
N3 N 0.6920(7) 0.3497(7) 0.1608(3) 0.036(2) Uani 1 1 d . . .
N4 N 0.7350(7) 0.5231(7) 0.1907(3) 0.038(2) Uani 1 1 d . . .
C1 C 0.3050(8) 0.5378(8) 0.3410(3) 0.030(2) Uani 1 1 d . . .
C2 C 0.2728(10) 0.6576(10) 0.3050(5) 0.047(3) Uani 1 1 d . . .
H2 H 0.2805 0.7248 0.2967 0.057 Uiso 1 1 calc R . .
C3 C 0.1926(10) 0.5492(10) 0.2860(5) 0.054(3) Uani 1 1 d . . .
H3 H 0.1341 0.5263 0.2614 0.065 Uiso 1 1 calc R . .
C4 C 0.1335(9) 0.3535(9) 0.3049(4) 0.039(2) Uani 1 1 d . . .
C5 C 0.1583(9) 0.2761(10) 0.2766(4) 0.048(3) Uani 1 1 d . . .
C6 C 0.0832(11) 0.1595(10) 0.2753(5) 0.062(4) Uani 1 1 d . . .
H6 H 0.0987 0.1051 0.2572 0.075 Uiso 1 1 calc R . .
C7 C -0.0134(11) 0.1230(10) 0.3003(5) 0.060(4) Uani 1 1 d . . .
H7 H -0.0634 0.0442 0.2986 0.072 Uiso 1 1 calc R . .
C8 C -0.0370(10) 0.2010(10) 0.3278(5) 0.053(3) Uani 1 1 d . . .
H8 H -0.1027 0.1745 0.3448 0.064 Uiso 1 1 calc R . .
C9 C 0.0349(9) 0.3192(9) 0.3308(4) 0.043(3) Uani 1 1 d . . .
C10 C 0.2590(11) 0.3155(11) 0.2449(6) 0.066(4) Uani 1 1 d . . .
H10 H 0.3153 0.3968 0.2580 0.079 Uiso 1 1 calc R . .
C11 C 0.3224(15) 0.2450(16) 0.2460(10) 0.146(12) Uani 1 1 d . . .
H11A H 0.2708 0.1659 0.2309 0.219 Uiso 1 1 calc R . .
H11B H 0.3449 0.2482 0.2788 0.219 Uiso 1 1 calc R . .
H11C H 0.3908 0.2769 0.2289 0.219 Uiso 1 1 calc R . .
C12 C 0.2161(16) 0.3082(19) 0.1948(6) 0.118(9) Uani 1 1 d . . .
H12A H 0.1612 0.2291 0.1810 0.176 Uiso 1 1 calc R . .
H12B H 0.2809 0.3368 0.1756 0.176 Uiso 1 1 calc R . .
H12C H 0.1785 0.3541 0.1955 0.176 Uiso 1 1 calc R . .
C13 C 0.0012(10) 0.4031(11) 0.3593(6) 0.064(4) Uani 1 1 d . . .
H13 H 0.0711 0.4800 0.3654 0.077 Uiso 1 1 calc R . .
C14 C -0.0404(13) 0.3741(15) 0.4074(6) 0.083(5) Uani 1 1 d . . .
H14A H -0.1120 0.3013 0.4025 0.124 Uiso 1 1 calc R . .
H14B H -0.0537 0.4336 0.4246 0.124 Uiso 1 1 calc R . .
H14C H 0.0178 0.3690 0.4257 0.124 Uiso 1 1 calc R . .
C15 C -0.0903(14) 0.4093(14) 0.3288(7) 0.089(6) Uani 1 1 d . . .
H15A H -0.0646 0.4221 0.2976 0.134 Uiso 1 1 calc R . .
H15B H -0.1013 0.4719 0.3442 0.134 Uiso 1 1 calc R . .
H15C H -0.1629 0.3378 0.3255 0.134 Uiso 1 1 calc R . .
C16 C 0.4312(8) 0.7485(8) 0.3732(4) 0.037(2) Uani 1 1 d . . .
C17 C 0.4009(10) 0.7744(9) 0.4196(5) 0.049(3) Uani 1 1 d . . .
C18 C 0.4882(11) 0.8655(11) 0.4518(5) 0.057(3) Uani 1 1 d . . .
H18 H 0.4717 0.8834 0.4830 0.069 Uiso 1 1 calc R . .
C19 C 0.5987(11) 0.9302(11) 0.4388(5) 0.065(4) Uani 1 1 d . . .
H19 H 0.6561 0.9915 0.4610 0.078 Uiso 1 1 calc R . .
C20 C 0.6247(10) 0.9044(10) 0.3928(5) 0.057(3) Uani 1 1 d . . .
H20 H 0.7000 0.9488 0.3846 0.068 Uiso 1 1 calc R . .
C21 C 0.5427(9) 0.8151(9) 0.3590(4) 0.042(3) Uani 1 1 d . . .
C22 C 0.2752(11) 0.7127(10) 0.4320(5) 0.057(4) Uani 1 1 d . . .
H22 H 0.2372 0.6339 0.4130 0.069 Uiso 1 1 calc R . .
C23 C 0.2674(16) 0.7027(14) 0.4855(6) 0.088(6) Uani 1 1 d . . .
H23A H 0.2868 0.7764 0.5047 0.132 Uiso 1 1 calc R . .
H23B H 0.3212 0.6792 0.4952 0.132 Uiso 1 1 calc R . .
H23C H 0.1894 0.6463 0.4900 0.132 Uiso 1 1 calc R . .
C24 C 0.2098(14) 0.7697(16) 0.4183(8) 0.092(6) Uani 1 1 d . . .
H24A H 0.2471 0.8485 0.4353 0.138 Uiso 1 1 calc R . .
H24B H 0.1309 0.7291 0.4265 0.138 Uiso 1 1 calc R . .
H24C H 0.2092 0.7684 0.3842 0.138 Uiso 1 1 calc R . .
C25 C 0.5729(11) 0.7919(10) 0.3083(5) 0.053(3) Uani 1 1 d . . .
H25 H 0.5143 0.7131 0.2929 0.063 Uiso 1 1 calc R . .
C26 C 0.5674(16) 0.8768(14) 0.2795(6) 0.083(5) Uani 1 1 d . . .
H26A H 0.4900 0.8666 0.2784 0.125 Uiso 1 1 calc R . .
H26B H 0.5865 0.8620 0.2474 0.125 Uiso 1 1 calc R . .
H26C H 0.6223 0.9547 0.2949 0.125 Uiso 1 1 calc R . .
C27 C 0.6935(11) 0.8009(12) 0.3079(6) 0.070(4) Uani 1 1 d . . .
H27A H 0.7528 0.8792 0.3205 0.105 Uiso 1 1 calc R . .
H27B H 0.7063 0.7786 0.2754 0.105 Uiso 1 1 calc R . .
H27C H 0.6970 0.7505 0.3274 0.105 Uiso 1 1 calc R . .
C28 C 0.6684(9) 0.5573(10) 0.4284(4) 0.042(3) Uani 1 1 d . . .
C29 C 0.6944(10) 0.6675(11) 0.4239(5) 0.057(3) Uani 1 1 d . . .
H29 H 0.6347 0.6816 0.4157 0.069 Uiso 1 1 calc R . .
C30 C 0.8088(12) 0.7570(11) 0.4314(6) 0.066(4) Uani 1 1 d . . .
H30 H 0.8266 0.8317 0.4290 0.079 Uiso 1 1 calc R . .
C31 C 0.8958(11) 0.7338(14) 0.4426(6) 0.075(5) Uani 1 1 d . . .
H31 H 0.9734 0.7928 0.4469 0.090 Uiso 1 1 calc R . .
C32 C 0.8694(11) 0.6254(14) 0.4473(7) 0.079(5) Uani 1 1 d . . .
H32 H 0.9282 0.6107 0.4562 0.095 Uiso 1 1 calc R . .
C33 C 0.7557(10) 0.5378(13) 0.4388(5) 0.060(4) Uani 1 1 d . . .
H33 H 0.7386 0.4629 0.4404 0.073 Uiso 1 1 calc R . .
C34 C 0.5102(9) 0.3112(6) 0.4001(3) 0.053(3) Uani 1 1 d G . .
C35 C 0.5610(11) 0.2995(9) 0.3581(4) 0.103(7) Uani 1 1 d G . .
H35 H 0.5991 0.3619 0.3425 0.124 Uiso 1 1 calc R . .
C36 C 0.5550(14) 0.1946(11) 0.3395(4) 0.122(9) Uani 1 1 d G . .
H36 H 0.5890 0.1867 0.3114 0.146 Uiso 1 1 calc R . .
C37 C 0.4981(15) 0.1013(8) 0.3628(5) 0.127(9) Uani 1 1 d G . .
H37 H 0.4940 0.0311 0.3503 0.152 Uiso 1 1 calc R . .
C38 C 0.4472(14) 0.1130(7) 0.4048(5) 0.146(11) Uani 1 1 d G . .
H38 H 0.4091 0.0506 0.4204 0.175 Uiso 1 1 calc R . .
C39 C 0.4532(11) 0.2180(8) 0.4234(4) 0.101(7) Uani 1 1 d G . .
H39 H 0.4192 0.2258 0.4515 0.121 Uiso 1 1 calc R . .
C40 C 0.4874(9) 0.4404(8) 0.4854(4) 0.036(2) Uani 1 1 d . . .
H40A H 0.4066 0.3832 0.4870 0.043 Uiso 1 1 calc R . .
H40B H 0.5366 0.4160 0.4997 0.043 Uiso 1 1 calc R . .
C41 C 0.7655(8) 0.4615(8) 0.1579(4) 0.030(2) Uani 1 1 d . . .
C42 C 0.6428(10) 0.4505(10) 0.2136(4) 0.046(3) Uani 1 1 d . . .
H42 H 0.6073 0.4730 0.2381 0.055 Uiso 1 1 calc R . .
C43 C 0.6147(10) 0.3441(9) 0.1944(5) 0.048(3) Uani 1 1 d . . .
H43 H 0.5538 0.2771 0.2020 0.057 Uiso 1 1 calc R . .
C44 C 0.6822(8) 0.2502(8) 0.1268(4) 0.037(2) Uani 1 1 d . . .
C45 C 0.6252(9) 0.2253(9) 0.0812(4) 0.044(3) Uani 1 1 d . . .
C46 C 0.6211(11) 0.1341(10) 0.0483(5) 0.057(3) Uani 1 1 d . . .
H46 H 0.5854 0.1157 0.0173 0.069 Uiso 1 1 calc R . .
C47 C 0.6688(13) 0.0717(11) 0.0612(6) 0.067(4) Uani 1 1 d . . .
H47 H 0.6675 0.0127 0.0385 0.080 Uiso 1 1 calc R . .
C48 C 0.7188(11) 0.0947(10) 0.1071(5) 0.057(3) Uani 1 1 d . . .
H48 H 0.7473 0.0484 0.1155 0.068 Uiso 1 1 calc R . .
C49 C 0.7278(9) 0.1868(8) 0.1416(4) 0.041(3) Uani 1 1 d . . .
C50 C 0.5648(11) 0.2888(11) 0.0679(6) 0.060(4) Uani 1 1 d . . .
H50 H 0.6065 0.3680 0.0865 0.071 Uiso 1 1 calc R . .
C51 C 0.4396(13) 0.2292(18) 0.0828(8) 0.105(7) Uani 1 1 d . . .
H51A H 0.3971 0.1514 0.0649 0.157 Uiso 1 1 calc R . .
H51B H 0.4013 0.2712 0.0762 0.157 Uiso 1 1 calc R . .
H51C H 0.4423 0.2278 0.1166 0.157 Uiso 1 1 calc R . .
C52 C 0.5620(16) 0.2952(15) 0.0157(6) 0.088(5) Uani 1 1 d . . .
H52A H 0.6383 0.3186 0.0052 0.132 Uiso 1 1 calc R . .
H52B H 0.5389 0.3507 0.0110 0.132 Uiso 1 1 calc R . .
H52C H 0.5070 0.2206 -0.0026 0.132 Uiso 1 1 calc R . .
C53 C 0.7803(11) 0.2075(10) 0.1913(5) 0.054(3) Uani 1 1 d . . .
H53 H 0.8004 0.2861 0.2070 0.065 Uiso 1 1 calc R . .
C54 C 0.6939(14) 0.1237(13) 0.2206(6) 0.082(5) Uani 1 1 d . . .
H54A H 0.6229 0.1273 0.2196 0.123 Uiso 1 1 calc R . .
H54B H 0.7270 0.1444 0.2534 0.123 Uiso 1 1 calc R . .
H54C H 0.6771 0.0464 0.2073 0.123 Uiso 1 1 calc R . .
C55 C 0.8911(13) 0.1988(12) 0.1935(6) 0.072(4) Uani 1 1 d . . .
H55A H 0.8708 0.1188 0.1871 0.108 Uiso 1 1 calc R . .
H55B H 0.9327 0.2349 0.2249 0.108 Uiso 1 1 calc R . .
H55C H 0.9398 0.2372 0.1697 0.108 Uiso 1 1 calc R . .
C56 C 0.7802(9) 0.6461(8) 0.1956(4) 0.036(2) Uani 1 1 d . . .
C57 C 0.8822(10) 0.7230(9) 0.2238(4) 0.046(3) Uani 1 1 d . . .
C58 C 0.9239(11) 0.8393(11) 0.2253(5) 0.057(3) Uani 1 1 d . . .
H58 H 0.9933 0.8934 0.2439 0.068 Uiso 1 1 calc R . .
C59 C 0.8637(12) 0.8765(10) 0.1994(5) 0.060(4) Uani 1 1 d . . .
H59 H 0.8934 0.9550 0.1998 0.072 Uiso 1 1 calc R . .
C60 C 0.7606(12) 0.7967(11) 0.1735(5) 0.058(3) Uani 1 1 d . . .
H60 H 0.7190 0.8225 0.1573 0.069 Uiso 1 1 calc R . .
C61 C 0.7152(10) 0.6797(10) 0.1701(5) 0.048(3) Uani 1 1 d . . .
C62 C 0.9439(13) 0.6856(13) 0.2555(6) 0.071(4) Uani 1 1 d . . .
H62 H 0.9194 0.6047 0.2417 0.085 Uiso 1 1 calc R . .
C63 C 1.0745(15) 0.7520(17) 0.2562(10) 0.136(10) Uani 1 1 d . . .
H63A H 1.0983 0.7183 0.2291 0.204 Uiso 1 1 calc R . .
H63B H 1.1095 0.7491 0.2854 0.204 Uiso 1 1 calc R . .
H63C H 1.0993 0.8311 0.2546 0.204 Uiso 1 1 calc R . .
C64 C 0.905(2) 0.6873(18) 0.3066(6) 0.116(8) Uani 1 1 d . . .
H64A H 0.8302 0.6198 0.3067 0.174 Uiso 1 1 calc R . .
H64B H 0.8987 0.7555 0.3167 0.174 Uiso 1 1 calc R . .
H64C H 0.9613 0.6877 0.3283 0.174 Uiso 1 1 calc R . .
C65 C 0.5983(11) 0.5975(11) 0.1406(6) 0.062(4) Uani 1 1 d . . .
H65 H 0.5913 0.5206 0.1346 0.074 Uiso 1 1 calc R . .
C66 C 0.5871(14) 0.6248(15) 0.0929(6) 0.076(4) Uani 1 1 d . . .
H66A H 0.5831 0.6949 0.0970 0.113 Uiso 1 1 calc R . .
H66B H 0.5173 0.5625 0.0745 0.113 Uiso 1 1 calc R . .
H66C H 0.6538 0.6348 0.0761 0.113 Uiso 1 1 calc R . .
C67 C 0.4996(12) 0.5893(15) 0.1711(7) 0.093(6) Uani 1 1 d . . .
H67A H 0.5068 0.6645 0.1799 0.139 Uiso 1 1 calc R . .
H67B H 0.5047 0.5615 0.1997 0.139 Uiso 1 1 calc R . .
H67C H 0.4255 0.5368 0.1529 0.139 Uiso 1 1 calc R . .
C68 C 1.1986(6) 0.6894(6) 0.1002(3) 0.050(3) Uani 1 1 d G . .
C69 C 1.2343(9) 0.7818(8) 0.0763(4) 0.107(7) Uani 1 1 d G . .
H69 H 1.1916 0.7733 0.0482 0.128 Uiso 1 1 calc R . .
C70 C 1.3338(11) 0.8869(7) 0.0945(5) 0.131(9) Uani 1 1 d G . .
H70 H 1.3577 0.9487 0.0785 0.157 Uiso 1 1 calc R . .
C71 C 1.3976(8) 0.8996(8) 0.1365(5) 0.114(8) Uani 1 1 d G . .
H71 H 1.4642 0.9699 0.1487 0.137 Uiso 1 1 calc R . .
C72 C 1.3619(9) 0.8072(12) 0.1604(4) 0.130(9) Uani 1 1 d G . .
H72 H 1.4046 0.8157 0.1885 0.156 Uiso 1 1 calc R . .
C73 C 1.2624(9) 0.7021(9) 0.1422(4) 0.101(6) Uani 1 1 d G . .
H73 H 1.2385 0.6404 0.1582 0.122 Uiso 1 1 calc R . .
C74 C 1.1096(9) 0.4435(10) 0.0716(4) 0.042(3) Uani 1 1 d . . .
C75 C 1.2197(10) 0.4612(11) 0.0612(5) 0.057(3) Uani 1 1 d . . .
H75 H 1.2789 0.5356 0.0599 0.069 Uiso 1 1 calc R . .
C76 C 1.2429(13) 0.3729(15) 0.0530(6) 0.074(4) Uani 1 1 d . . .
H76 H 1.3156 0.3863 0.0440 0.089 Uiso 1 1 calc R . .
C77 C 1.1612(14) 0.2654(13) 0.0579(6) 0.071(4) Uani 1 1 d . . .
H77 H 1.1796 0.2063 0.0536 0.086 Uiso 1 1 calc R . .
C78 C 1.0520(13) 0.2421(11) 0.0691(6) 0.065(4) Uani 1 1 d . . .
H78 H 0.9957 0.1678 0.0722 0.078 Uiso 1 1 calc R . .
C79 C 1.0272(11) 0.3324(10) 0.0759(5) 0.053(3) Uani 1 1 d . . .
H79 H 0.9530 0.3175 0.0834 0.064 Uiso 1 1 calc R . .
C80 C 1.0470(8) 0.5580(8) 0.0141(4) 0.038(2) Uani 1 1 d . . .
H80A H 1.0251 0.6163 0.0121 0.046 Uiso 1 1 calc R . .
H80B H 1.1201 0.5803 -0.0002 0.046 Uiso 1 1 calc R . .
C81 C 0.091(3) 0.134(2) 0.4280(13) 0.195(16) Uani 1 1 d . . .
H81A H 0.1074 0.1752 0.4013 0.235 Uiso 1 1 calc R . .
H81B H 0.1429 0.1887 0.4559 0.235 Uiso 1 1 calc R . .
C82 C 0.955(3) 0.863(2) 0.0718(13) 0.192(17) Uani 1 1 d . . .
H82A H 0.9280 0.8165 0.0966 0.230 Uiso 1 1 calc R . .
H82B H 0.9565 0.8142 0.0428 0.230 Uiso 1 1 calc R . .
Cl5 Cl -0.0529(8) 0.0883(7) 0.4402(4) 0.196(4) Uani 1 1 d . . .
Cl6 Cl 0.1190(14) 0.0321(12) 0.4152(10) 0.458(18) Uani 1 1 d . . .
Cl7 Cl 0.8571(10) 0.9101(7) 0.0603(4) 0.202(5) Uani 1 1 d . . .
Cl8 Cl 1.0883(13) 0.9690(12) 0.0891(10) 0.436(16) Uani 1 1 d . . .


_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 C1 2.032(10) . ?
Pd1 P1 2.288(3) . ?
Pd1 Cl1 2.289(3) . ?
Pd1 Cl2 2.309(3) . ?
Pd2 C41 2.036(9) . ?
Pd2 Cl3 2.274(3) . ?
Pd2 Cl4 2.294(3) . ?
Pd2 P2 2.307(3) . ?
P1 C34 1.815(7) . ?
P1 C28 1.818(10) . ?
P1 C40 1.818(10) . ?
P2 C74 1.788(12) . ?
P2 C68 1.813(7) . ?
P2 C80 1.821(12) . ?
N1 C1 1.315(13) . ?
N1 C3 1.389(16) . ?
N1 C4 1.447(13) . ?
N2 C1 1.351(13) . ?
N2 C2 1.387(15) . ?
N2 C16 1.449(13) . ?
N3 C41 1.353(12) . ?
N3 C43 1.379(12) . ?
N3 C44 1.466(12) . ?
N4 C41 1.338(12) . ?
N4 C42 1.380(13) . ?
N4 C56 1.444(12) . ?
C2 C3 1.331(16) . ?
C4 C5 1.379(15) . ?
C4 C9 1.402(14) . ?
C5 C6 1.384(16) . ?
C5 C10 1.524(16) . ?
C6 C7 1.368(17) . ?
C7 C8 1.365(17) . ?
C8 C9 1.387(15) . ?
C9 C13 1.523(15) . ?
C10 C12 1.49(3) . ?
C10 C11 1.54(2) . ?
C13 C14 1.51(2) . ?
C13 C15 1.52(2) . ?
C16 C21 1.400(14) . ?
C16 C17 1.412(15) . ?
C17 C18 1.381(17) . ?
C17 C22 1.520(15) . ?
C18 C19 1.373(17) . ?
C19 C20 1.378(19) . ?
C20 C21 1.370(16) . ?
C21 C25 1.514(16) . ?
C22 C24 1.49(2) . ?
C22 C23 1.54(2) . ?
C25 C27 1.533(18) . ?
C25 C26 1.54(2) . ?
C28 C33 1.340(18) . ?
C28 C29 1.381(17) . ?
C29 C30 1.382(17) . ?
C30 C31 1.38(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.368(19) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C40 C40 1.555(18) 2_666 ?
C42 C43 1.310(15) . ?
C44 C49 1.371(16) . ?
C44 C45 1.394(17) . ?
C45 C46 1.394(15) . ?
C45 C50 1.508(18) . ?
C46 C47 1.36(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.404(15) . ?
C49 C53 1.485(18) . ?
C50 C52 1.49(2) . ?
C50 C51 1.538(19) . ?
C53 C55 1.522(18) . ?
C53 C54 1.523(18) . ?
C56 C57 1.369(16) . ?
C56 C61 1.392(17) . ?
C57 C58 1.378(16) . ?
C57 C62 1.50(2) . ?
C58 C59 1.38(2) . ?
C59 C60 1.359(19) . ?
C60 C61 1.373(17) . ?
C61 C65 1.522(18) . ?
C62 C63 1.50(2) . ?
C62 C64 1.54(2) . ?
C65 C66 1.48(2) . ?
C65 C67 1.533(19) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C74 C79 1.382(15) . ?
C74 C75 1.390(14) . ?
C75 C76 1.352(19) . ?
C76 C77 1.35(2) . ?
C77 C78 1.365(19) . ?
C78 C79 1.392(17) . ?
C80 C80 1.519(19) 2_765 ?
C81 Cl6 1.58(3) . ?
C81 Cl5 1.74(3) . ?
C82 Cl8 1.63(3) . ?
C82 Cl7 1.75(3) . ?

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
C1 Pd1 P1 174.0(3) . . ?
C1 Pd1 Cl1 91.8(3) . . ?
P1 Pd1 Cl1 92.40(11) . . ?
C1 Pd1 Cl2 88.0(3) . . ?
P1 Pd1 Cl2 88.28(11) . . ?
Cl1 Pd1 Cl2 174.16(11) . . ?
C41 Pd2 Cl3 90.7(3) . . ?
C41 Pd2 Cl4 89.2(3) . . ?
Cl3 Pd2 Cl4 174.11(11) . . ?
C41 Pd2 P2 174.3(3) . . ?
Cl3 Pd2 P2 92.53(11) . . ?
Cl4 Pd2 P2 88.13(11) . . ?
C34 P1 C28 105.5(5) . . ?
C34 P1 C40 103.1(5) . . ?
C28 P1 C40 101.8(5) . . ?
C34 P1 Pd1 115.8(4) . . ?
C28 P1 Pd1 113.8(4) . . ?
C40 P1 Pd1 115.3(4) . . ?
C74 P2 C68 106.6(5) . . ?
C74 P2 C80 100.9(5) . . ?
C68 P2 C80 103.6(4) . . ?
C74 P2 Pd2 113.5(4) . . ?
C68 P2 Pd2 115.1(3) . . ?
C80 P2 Pd2 115.6(3) . . ?
C1 N1 C3 110.1(9) . . ?
C1 N1 C4 124.7(10) . . ?
C3 N1 C4 124.7(10) . . ?
C1 N2 C2 109.9(8) . . ?
C1 N2 C16 125.4(9) . . ?
C2 N2 C16 124.2(9) . . ?
C41 N3 C43 109.8(8) . . ?
C41 N3 C44 124.2(8) . . ?
C43 N3 C44 125.0(8) . . ?
C41 N4 C42 110.4(8) . . ?
C41 N4 C56 123.9(8) . . ?
C42 N4 C56 125.0(8) . . ?
N1 C1 N2 106.3(9) . . ?
N1 C1 Pd1 130.5(8) . . ?
N2 C1 Pd1 122.7(7) . . ?
C3 C2 N2 106.1(10) . . ?
C2 C3 N1 107.5(11) . . ?
C5 C4 C9 123.2(9) . . ?
C5 C4 N1 119.7(9) . . ?
C9 C4 N1 117.1(9) . . ?
C4 C5 C6 117.4(10) . . ?
C4 C5 C10 122.0(10) . . ?
C6 C5 C10 120.5(10) . . ?
C7 C6 C5 121.0(11) . . ?
C8 C7 C6 120.7(11) . . ?
C7 C8 C9 121.3(11) . . ?
C8 C9 C4 116.5(10) . . ?
C8 C9 C13 119.6(10) . . ?
C4 C9 C13 123.9(10) . . ?
C12 C10 C5 110.4(12) . . ?
C12 C10 C11 111.9(16) . . ?
C5 C10 C11 110.8(15) . . ?
C14 C13 C15 110.9(12) . . ?
C14 C13 C9 113.6(13) . . ?
C15 C13 C9 109.4(12) . . ?
C21 C16 C17 122.2(10) . . ?
C21 C16 N2 119.7(9) . . ?
C17 C16 N2 118.1(9) . . ?
C18 C17 C16 117.1(10) . . ?
C18 C17 C22 121.2(11) . . ?
C16 C17 C22 121.5(11) . . ?
C19 C18 C17 121.4(12) . . ?
C18 C19 C20 120.0(12) . . ?
C21 C20 C19 121.9(11) . . ?
C20 C21 C16 117.3(11) . . ?
C20 C21 C25 120.5(10) . . ?
C16 C21 C25 122.2(10) . . ?
C24 C22 C17 111.3(11) . . ?
C24 C22 C23 110.7(13) . . ?
C17 C22 C23 112.3(14) . . ?
C21 C25 C27 112.0(12) . . ?
C21 C25 C26 109.5(10) . . ?
C27 C25 C26 110.5(11) . . ?
C33 C28 C29 119.2(11) . . ?
C33 C28 P1 123.4(10) . . ?
C29 C28 P1 117.3(9) . . ?
C28 C29 C30 120.2(13) . . ?
C31 C30 C29 118.9(13) . . ?
C32 C31 C30 120.5(13) . . ?
C31 C32 C33 119.5(15) . . ?
C28 C33 C32 121.6(14) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 P1 119.3(5) . . ?
C39 C34 P1 120.7(5) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C34 120.0 . . ?
C40 C40 P1 111.5(10) 2_666 . ?
N4 C41 N3 105.0(8) . . ?
N4 C41 Pd2 130.5(7) . . ?
N3 C41 Pd2 123.4(6) . . ?
C43 C42 N4 107.2(9) . . ?
C42 C43 N3 107.5(9) . . ?
C49 C44 C45 124.1(10) . . ?
C49 C44 N3 118.7(10) . . ?
C45 C44 N3 117.2(10) . . ?
C44 C45 C46 116.9(11) . . ?
C44 C45 C50 122.6(10) . . ?
C46 C45 C50 120.4(12) . . ?
C47 C46 C45 120.6(14) . . ?
C46 C47 C48 120.8(12) . . ?
C47 C48 C49 121.3(12) . . ?
C44 C49 C48 116.0(12) . . ?
C44 C49 C53 124.2(10) . . ?
C48 C49 C53 119.7(11) . . ?
C52 C50 C45 114.0(13) . . ?
C52 C50 C51 110.0(14) . . ?
C45 C50 C51 108.4(12) . . ?
C49 C53 C55 114.0(11) . . ?
C49 C53 C54 111.3(11) . . ?
C55 C53 C54 108.0(13) . . ?
C57 C56 C61 123.4(10) . . ?
C57 C56 N4 120.4(10) . . ?
C61 C56 N4 116.2(10) . . ?
C56 C57 C58 117.8(12) . . ?
C56 C57 C62 122.6(11) . . ?
C58 C57 C62 119.5(12) . . ?
C57 C58 C59 120.8(12) . . ?
C60 C59 C58 119.1(12) . . ?
C59 C60 C61 122.8(13) . . ?
C60 C61 C56 116.1(11) . . ?
C60 C61 C65 118.8(12) . . ?
C56 C61 C65 125.1(11) . . ?
C63 C62 C57 113.5(16) . . ?
C63 C62 C64 111.6(18) . . ?
C57 C62 C64 111.4(12) . . ?
C66 C65 C61 114.6(13) . . ?
C66 C65 C67 112.7(13) . . ?
C61 C65 C67 109.0(12) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 P2 120.3(6) . . ?
C73 C68 P2 119.7(6) . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C68 120.0 . . ?
C79 C74 C75 116.5(11) . . ?
C79 C74 P2 119.0(8) . . ?
C75 C74 P2 124.4(9) . . ?
C76 C75 C74 121.7(13) . . ?
C77 C76 C75 120.5(12) . . ?
C76 C77 C78 121.0(12) . . ?
C77 C78 C79 118.3(12) . . ?
C74 C79 C78 121.9(11) . . ?
C80 C80 P2 111.8(10) 2_765 . ?
Cl6 C81 Cl5 113.4(15) . . ?
Cl8 C82 Cl7 113.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.160
_database_code_depnum_ccdc_archive 'CCDC 950140'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H76 Cl4 N4 P2 Pd2'
_chemical_formula_sum            'C70 H76 Cl4 N4 P2 Pd2'
_chemical_formula_weight         1389.89

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.996(8)
_cell_length_b                   20.067(15)
_cell_length_c                   15.377(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.080(12)
_cell_angle_gamma                90.00
_cell_volume                     3291(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5030
_cell_measurement_theta_min      2.4465
_cell_measurement_theta_max      26.3051

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15769
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5729
_reflns_number_gt                4156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1450P)²+0.0000P] 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         5729
_refine_ls_number_parameters     364
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58855(3) 0.14872(2) 0.20346(2) 0.0404(2) Uani 1 1 d . . .
Cl1 Cl 0.38421(16) 0.15634(13) 0.12426(13) 0.0973(8) Uani 1 1 d . . .
Cl2 Cl 0.78759(16) 0.13310(12) 0.28326(12) 0.0855(6) Uani 1 1 d . . .
N1 N 0.5048(5) 0.2153(3) 0.3545(3) 0.0565(13) Uani 1 1 d . . .
N2 N 0.5029(5) 0.1098(3) 0.3712(3) 0.0576(13) Uani 1 1 d . . .
P1 P 0.64361(13) 0.14893(7) 0.06730(9) 0.0397(4) Uani 1 1 d . . .
C1 C 0.5308(5) 0.1578(3) 0.3187(4) 0.0481(14) Uani 1 1 d . . .
C2 C 0.4606(8) 0.1388(4) 0.4398(5) 0.079(2) Uani 1 1 d . . .
H2 H 0.4343 0.1164 0.4849 0.095 Uiso 1 1 calc R . .
C3 C 0.4642(7) 0.2036(4) 0.4301(4) 0.079(2) Uani 1 1 d . . .
H3 H 0.4430 0.2356 0.4677 0.094 Uiso 1 1 calc R . .
C4 C 0.5253(6) 0.2798(3) 0.3241(4) 0.0580(16) Uani 1 1 d . . .
C5 C 0.4241(6) 0.3146(4) 0.2687(5) 0.0666(17) Uani 1 1 d . . .
C6 C 0.4458(9) 0.3773(4) 0.2416(6) 0.089(2) Uani 1 1 d . . .
H6 H 0.3806 0.4009 0.2044 0.106 Uiso 1 1 calc R . .
C7 C 0.5651(10) 0.4071(4) 0.2689(7) 0.099(3) Uani 1 1 d . . .
C8 C 0.6588(9) 0.3731(4) 0.3223(6) 0.089(2) Uani 1 1 d . . .
H8 H 0.7371 0.3931 0.3410 0.106 Uiso 1 1 calc R . .
C9 C 0.6421(6) 0.3089(4) 0.3504(5) 0.0712(19) Uani 1 1 d . . .
C10 C 0.2940(7) 0.2856(4) 0.2390(6) 0.094(2) Uani 1 1 d . . .
H10A H 0.2341 0.3169 0.2512 0.141 Uiso 1 1 calc R . .
H10B H 0.2897 0.2450 0.2710 0.141 Uiso 1 1 calc R . .
H10C H 0.2752 0.2766 0.1758 0.141 Uiso 1 1 calc R . .
C11 C 0.7464(8) 0.2716(5) 0.4126(6) 0.113(3) Uani 1 1 d . . .
H11A H 0.7255 0.2647 0.4690 0.169 Uiso 1 1 calc R . .
H11B H 0.8225 0.2970 0.4219 0.169 Uiso 1 1 calc R . .
H11C H 0.7578 0.2293 0.3866 0.169 Uiso 1 1 calc R . .
C12 C 0.5799(10) 0.4774(5) 0.2395(8) 0.138(4) Uani 1 1 d U . .
H12A H 0.5647 0.5078 0.2839 0.207 Uiso 1 1 calc R . .
H12B H 0.5208 0.4856 0.1834 0.207 Uiso 1 1 calc R . .
H12C H 0.6635 0.4837 0.2326 0.207 Uiso 1 1 calc R . .
C13 C 0.5187(6) 0.0404(3) 0.3583(4) 0.0558(15) Uani 1 1 d . . .
C14 C 0.4228(6) 0.0056(4) 0.3032(4) 0.0665(18) Uani 1 1 d . . .
C15 C 0.4441(7) -0.0599(4) 0.2877(5) 0.0760(19) Uani 1 1 d . . .
H15 H 0.3802 -0.0843 0.2505 0.091 Uiso 1 1 calc R . .
C16 C 0.5542(8) -0.0909(4) 0.3241(5) 0.0732(19) Uani 1 1 d . . .
C17 C 0.6469(7) -0.0557(4) 0.3811(5) 0.079(2) Uani 1 1 d . . .
H17 H 0.7225 -0.0767 0.4067 0.095 Uiso 1 1 calc R . .
C18 C 0.6307(7) 0.0104(4) 0.4015(4) 0.074(2) Uani 1 1 d . . .
C19 C 0.2968(7) 0.0386(4) 0.2629(6) 0.098(3) Uani 1 1 d . . .
H19A H 0.2352 0.0050 0.2402 0.147 Uiso 1 1 calc R . .
H19B H 0.3046 0.0676 0.2149 0.147 Uiso 1 1 calc R . .
H19C H 0.2714 0.0641 0.3083 0.147 Uiso 1 1 calc R . .
C20 C 0.7296(8) 0.0471(5) 0.4666(5) 0.102(3) Uani 1 1 d . . .
H20A H 0.7930 0.0164 0.4966 0.153 Uiso 1 1 calc R . .
H20B H 0.6933 0.0687 0.5099 0.153 Uiso 1 1 calc R . .
H20C H 0.7665 0.0799 0.4355 0.153 Uiso 1 1 calc R . .
C21 C 0.5759(10) -0.1628(4) 0.3064(7) 0.117(3) Uani 1 1 d . . .
H21A H 0.5290 -0.1903 0.3377 0.176 Uiso 1 1 calc R . .
H21B H 0.6636 -0.1728 0.3270 0.176 Uiso 1 1 calc R . .
H21C H 0.5490 -0.1714 0.2433 0.176 Uiso 1 1 calc R . .
C22 C 0.8028(5) 0.1317(3) 0.0568(3) 0.0424(12) Uani 1 1 d . . .
C23 C 0.9019(5) 0.1639(3) 0.1116(4) 0.0562(15) Uani 1 1 d . . .
H23 H 0.8874 0.1931 0.1549 0.067 Uiso 1 1 calc R . .
C24 C 1.0242(6) 0.1540(4) 0.1039(6) 0.076(2) Uani 1 1 d . . .
H24 H 1.0910 0.1744 0.1438 0.092 Uiso 1 1 calc R . .
C25 C 1.0448(6) 0.1143(4) 0.0377(5) 0.0712(19) Uani 1 1 d . . .
H25 H 1.1259 0.1091 0.0305 0.085 Uiso 1 1 calc R . .
C26 C 0.9495(7) 0.0826(4) -0.0175(5) 0.076(2) Uani 1 1 d . . .
H26 H 0.9648 0.0548 -0.0621 0.091 Uiso 1 1 calc R . .
C27 C 0.8271(6) 0.0910(3) -0.0086(4) 0.0601(15) Uani 1 1 d . . .
H27 H 0.7615 0.0688 -0.0473 0.072 Uiso 1 1 calc R . .
C28 C 0.6133(4) 0.22992(15) 0.0167(2) 0.0443(12) Uani 1 1 d G . .
C29 C 0.6264(4) 0.24107(18) -0.0698(2) 0.0646(17) Uani 1 1 d G . .
H29 H 0.6523 0.2067 -0.1016 0.078 Uiso 1 1 calc R . .
C30 C 0.6007(4) 0.3036(2) -0.1087(2) 0.077(2) Uani 1 1 d G . .
H30 H 0.6095 0.3111 -0.1666 0.093 Uiso 1 1 calc R . .
C31 C 0.5620(4) 0.35505(16) -0.0612(3) 0.0679(19) Uani 1 1 d G . .
H31 H 0.5448 0.3969 -0.0872 0.081 Uiso 1 1 calc R . .
C32 C 0.5489(4) 0.34390(17) 0.0253(3) 0.080(2) Uani 1 1 d G . .
H32 H 0.5230 0.3783 0.0571 0.096 Uiso 1 1 calc R . .
C33 C 0.5746(4) 0.2813(2) 0.0642(2) 0.0649(17) Uani 1 1 d G . .
H33 H 0.5659 0.2739 0.1221 0.078 Uiso 1 1 calc R . .
C34 C 0.5431(5) 0.0916(3) -0.0091(3) 0.0470(13) Uani 1 1 d . . .
H34A H 0.4573 0.1076 -0.0219 0.056 Uiso 1 1 calc R . .
H34B H 0.5687 0.0903 -0.0652 0.056 Uiso 1 1 calc R . .
C35 C 0.5484(5) 0.0224(3) 0.0288(3) 0.0512(14) Uani 1 1 d . . .
H35A H 0.5344 0.0244 0.0887 0.061 Uiso 1 1 calc R . .
H35B H 0.6312 0.0038 0.0335 0.061 Uiso 1 1 calc R . .


_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 C1 2.031(6) . ?
Pd1 Cl2 2.255(2) . ?
Pd1 Cl1 2.285(2) . ?
Pd1 P1 2.317(2) . ?
N1 C1 1.339(7) . ?
N1 C3 1.363(8) . ?
N1 C4 1.412(8) . ?
N2 C1 1.339(7) . ?
N2 C2 1.381(8) . ?
N2 C13 1.424(8) . ?
P1 C34 1.816(5) . ?
P1 C22 1.830(5) . ?
C2 C3 1.311(9) . ?
C4 C9 1.379(9) . ?
C4 C5 1.412(9) . ?
C5 C6 1.364(11) . ?
C5 C10 1.510(10) . ?
C6 C7 1.409(12) . ?
C7 C8 1.337(12) . ?
C7 C12 1.502(12) . ?
C8 C9 1.385(12) . ?
C9 C11 1.502(11) . ?
C13 C14 1.372(9) . ?
C13 C18 1.387(9) . ?
C14 C15 1.367(10) . ?
C14 C19 1.524(9) . ?
C15 C16 1.355(10) . ?
C16 C17 1.368(10) . ?
C16 C21 1.498(10) . ?
C17 C18 1.385(11) . ?
C18 C20 1.482(10) . ?
C22 C27 1.371(8) . ?
C22 C23 1.367(8) . ?
C23 C24 1.392(9) . ?
C24 C25 1.355(10) . ?
C25 C26 1.339(9) . ?
C26 C27 1.396(8) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C28 P1 1.798(3) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C34 C35 1.502(8) . ?
C35 C35 1.506(9) 3_655 ?

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
C1 Pd1 Cl2 90.33(17) . . ?
C1 Pd1 Cl1 89.06(17) . . ?
Cl2 Pd1 Cl1 175.73(9) . . ?
C1 Pd1 P1 173.93(17) . . ?
Cl2 Pd1 P1 93.41(7) . . ?
Cl1 Pd1 P1 87.56(7) . . ?
C1 N1 C3 110.4(6) . . ?
C1 N1 C4 125.9(5) . . ?
C3 N1 C4 123.5(6) . . ?
C1 N2 C2 109.0(5) . . ?
C1 N2 C13 124.5(5) . . ?
C2 N2 C13 126.5(5) . . ?
C28 P1 C34 105.9(2) . . ?
C28 P1 C22 102.3(2) . . ?
C34 P1 C22 105.5(3) . . ?
C28 P1 Pd1 109.35(13) . . ?
C34 P1 Pd1 109.40(18) . . ?
C22 P1 Pd1 123.03(17) . . ?
N1 C1 N2 105.6(5) . . ?
N1 C1 Pd1 125.4(4) . . ?
N2 C1 Pd1 128.8(4) . . ?
C3 C2 N2 107.9(6) . . ?
C2 C3 N1 107.0(6) . . ?
C9 C4 C5 120.5(7) . . ?
C9 C4 N1 120.2(6) . . ?
C5 C4 N1 119.3(6) . . ?
C6 C5 C4 118.1(7) . . ?
C6 C5 C10 119.1(7) . . ?
C4 C5 C10 122.8(7) . . ?
C5 C6 C7 121.2(8) . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 C12 122.7(10) . . ?
C6 C7 C12 118.0(10) . . ?
C7 C8 C9 121.7(8) . . ?
C4 C9 C8 119.2(7) . . ?
C4 C9 C11 119.2(7) . . ?
C8 C9 C11 121.6(7) . . ?
C14 C13 C18 122.4(7) . . ?
C14 C13 N2 118.8(6) . . ?
C18 C13 N2 118.8(6) . . ?
C15 C14 C13 117.2(7) . . ?
C15 C14 C19 121.7(7) . . ?
C13 C14 C19 121.1(7) . . ?
C16 C15 C14 123.0(7) . . ?
C15 C16 C17 118.6(7) . . ?
C15 C16 C21 122.2(8) . . ?
C17 C16 C21 119.1(8) . . ?
C16 C17 C18 121.6(7) . . ?
C17 C18 C13 117.1(7) . . ?
C17 C18 C20 121.0(7) . . ?
C13 C18 C20 121.9(8) . . ?
C27 C22 C23 117.8(5) . . ?
C27 C22 P1 122.6(4) . . ?
C23 C22 P1 119.5(4) . . ?
C22 C23 C24 121.4(6) . . ?
C25 C24 C23 119.4(6) . . ?
C26 C25 C24 120.5(6) . . ?
C25 C26 C27 120.4(6) . . ?
C22 C27 C26 120.6(6) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 P1 120.6(2) . . ?
C33 C28 P1 119.4(2) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C35 C34 P1 112.0(3) . . ?
C34 C35 C35 111.6(5) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 950141'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H100 Cl4 N4 P2 Pd2'
_chemical_formula_sum            'C82 H100 Cl4 N4 P2 Pd2'
_chemical_formula_weight         1558.20

# start Validation Reply Form
_vrf_PLAT_601_4                  
;
ALERT_2_A Structure Contains Solvent Accessible VOIDS of .        327 Ang3 
RESPONSE:
The highest peak in the final difference map is just 0.90 e/A3 (0.89A from Pd1)
and no suitable model for any solvent could be found in difference Fourier 
syntheses and squeezing with program PLATON did not give significant improvement or change.
;
_vrf_PLAT_220_4                  
;
ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.7 Ratio 
RESPONSE:
These atoms are part of a disordered isopropyl group and a carbon 
atom from the phenyl ring.
;

# end Validation Reply Form

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   29.940(3)
_cell_length_b                   13.7039(14)
_cell_length_c                   21.536(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8835.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.2257
_cell_measurement_theta_max      25.0191

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55671
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15517
_reflns_number_gt                13055
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0790P)²+0.9171P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         15517
_refine_ls_number_parameters     863
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.064462(12) 0.40263(3) 0.071357(18) 0.03852(11) Uani 1 1 d . . .
Pd2 Pd 0.216924(12) 0.41427(3) 0.427541(16) 0.03641(10) Uani 1 1 d . . .
Cl1 Cl 0.12778(5) 0.30984(12) 0.05883(9) 0.0655(4) Uani 1 1 d . . .
Cl2 Cl -0.00047(5) 0.48853(14) 0.07929(9) 0.0690(5) Uani 1 1 d . . .
Cl3 Cl 0.16973(6) 0.52318(12) 0.38087(8) 0.0699(5) Uani 1 1 d . . .
Cl4 Cl 0.26346(5) 0.30332(11) 0.47487(7) 0.0551(4) Uani 1 1 d . . .
N1 N 0.08428(14) 0.5397(3) -0.0374(2) 0.0408(10) Uani 1 1 d . . .
N2 N 0.12882(15) 0.5664(3) 0.03814(19) 0.0396(10) Uani 1 1 d . . .
N3 N 0.27791(14) 0.5846(3) 0.4583(2) 0.0384(11) Uani 1 1 d . . .
N4 N 0.24010(14) 0.5431(3) 0.53908(19) 0.0378(10) Uani 1 1 d . . .
C1 C 0.09341(16) 0.5121(4) 0.0207(2) 0.0354(11) Uani 1 1 d . . .
C2 C 0.1138(2) 0.6113(5) -0.0561(3) 0.0577(17) Uani 1 1 d . . .
H2 H 0.1139 0.6431 -0.0943 0.069 Uiso 1 1 calc R . .
C3 C 0.1417(2) 0.6264(5) -0.0099(3) 0.0534(15) Uani 1 1 d . . .
H3 H 0.1657 0.6695 -0.0098 0.064 Uiso 1 1 calc R . .
C4 C 0.04568(16) 0.5054(4) -0.0744(3) 0.0455(12) Uani 1 1 d . . .
C5 C 0.0499(2) 0.4180(5) -0.1065(3) 0.0532(15) Uani 1 1 d . . .
C6 C 0.0124(2) 0.3866(6) -0.1384(4) 0.072(2) Uani 1 1 d . . .
H6 H 0.0134 0.3279 -0.1600 0.086 Uiso 1 1 calc R . .
C7 C -0.0257(3) 0.4397(8) -0.1387(4) 0.085(2) Uani 1 1 d . . .
H7 H -0.0506 0.4161 -0.1597 0.102 Uiso 1 1 calc R . .
C8 C -0.0283(2) 0.5256(7) -0.1094(4) 0.078(2) Uani 1 1 d . . .
H8 H -0.0547 0.5612 -0.1112 0.094 Uiso 1 1 calc R . .
C9 C 0.00786(19) 0.5626(5) -0.0761(3) 0.0555(14) Uani 1 1 d . . .
C10 C 0.0932(2) 0.3613(5) -0.1099(3) 0.0574(15) Uani 1 1 d . . .
H10 H 0.1132 0.3859 -0.0775 0.069 Uiso 1 1 calc R . .
C11 C 0.1149(3) 0.3814(8) -0.1726(4) 0.102(3) Uani 1 1 d . . .
H11A H 0.1398 0.3383 -0.1783 0.152 Uiso 1 1 calc R . .
H11B H 0.1250 0.4478 -0.1740 0.152 Uiso 1 1 calc R . .
H11C H 0.0934 0.3707 -0.2051 0.152 Uiso 1 1 calc R . .
C12 C 0.0887(3) 0.2544(6) -0.1016(5) 0.094(3) Uani 1 1 d . . .
H12A H 0.0690 0.2288 -0.1328 0.140 Uiso 1 1 calc R . .
H12B H 0.0766 0.2410 -0.0612 0.140 Uiso 1 1 calc R . .
H12C H 0.1175 0.2243 -0.1055 0.140 Uiso 1 1 calc R . .
C13 C 0.0053(3) 0.6643(6) -0.0456(4) 0.077(2) Uani 1 1 d . . .
H13 H 0.0290 0.6664 -0.0142 0.093 Uiso 1 1 calc R . .
C14 C 0.0160(4) 0.7460(6) -0.0930(5) 0.114(3) Uani 1 1 d . . .
H14A H -0.0045 0.7421 -0.1272 0.171 Uiso 1 1 calc R . .
H14B H 0.0460 0.7381 -0.1080 0.171 Uiso 1 1 calc R . .
H14C H 0.0131 0.8085 -0.0732 0.171 Uiso 1 1 calc R . .
C15 C -0.0386(3) 0.6839(8) -0.0114(4) 0.108(3) Uani 1 1 d . . .
H15A H -0.0624 0.6495 -0.0317 0.162 Uiso 1 1 calc R . .
H15B H -0.0448 0.7526 -0.0118 0.162 Uiso 1 1 calc R . .
H15C H -0.0361 0.6618 0.0308 0.162 Uiso 1 1 calc R . .
C16 C 0.1474(2) 0.5690(5) 0.0999(3) 0.0488(14) Uani 1 1 d . . .
C17 C 0.1228(2) 0.6158(6) 0.1467(3) 0.0683(19) Uani 1 1 d . . .
C18 C 0.1409(4) 0.6154(7) 0.2067(4) 0.092(3) Uani 1 1 d . . .
H18 H 0.1254 0.6449 0.2391 0.110 Uiso 1 1 calc R . .
C19 C 0.1813(4) 0.5717(8) 0.2178(4) 0.106(3) Uani 1 1 d . . .
H19 H 0.1925 0.5717 0.2580 0.128 Uiso 1 1 calc R . .
C20 C 0.2058(3) 0.5283(6) 0.1721(4) 0.079(2) Uani 1 1 d . . .
H20 H 0.2333 0.5004 0.1816 0.095 Uiso 1 1 calc R . .
C21 C 0.1895(2) 0.5253(5) 0.1099(3) 0.0578(16) Uani 1 1 d . . .
C22 C 0.0799(3) 0.6664(8) 0.1344(5) 0.103(3) Uani 1 1 d . . .
H22 H 0.0658 0.6325 0.0995 0.123 Uiso 1 1 calc R . .
C23 C 0.0910(4) 0.7756(8) 0.1110(6) 0.137(4) Uani 1 1 d . . .
H23A H 0.0648 0.8034 0.0922 0.205 Uiso 1 1 calc R . .
H23B H 0.1148 0.7735 0.0812 0.205 Uiso 1 1 calc R . .
H23C H 0.0998 0.8148 0.1458 0.205 Uiso 1 1 calc R . .
C24 C 0.0473(4) 0.6616(11) 0.1886(6) 0.155(5) Uani 1 1 d . . .
H24A H 0.0369 0.5958 0.1935 0.232 Uiso 1 1 calc R . .
H24B H 0.0224 0.7038 0.1806 0.232 Uiso 1 1 calc R . .
H24C H 0.0622 0.6820 0.2260 0.232 Uiso 1 1 calc R . .
C25 C 0.2165(2) 0.4806(5) 0.0605(3) 0.0601(16) Uani 1 1 d . . .
H25 H 0.1965 0.4650 0.0258 0.072 Uiso 1 1 calc R . .
C26 C 0.2397(3) 0.3834(6) 0.0817(5) 0.090(3) Uani 1 1 d . . .
H26A H 0.2638 0.3984 0.1094 0.136 Uiso 1 1 calc R . .
H26B H 0.2512 0.3498 0.0460 0.136 Uiso 1 1 calc R . .
H26C H 0.2184 0.3427 0.1025 0.136 Uiso 1 1 calc R . .
C27 C 0.2517(3) 0.5490(7) 0.0368(4) 0.086(2) Uani 1 1 d . . .
H27A H 0.2378 0.6054 0.0188 0.129 Uiso 1 1 calc R . .
H27B H 0.2694 0.5165 0.0058 0.129 Uiso 1 1 calc R . .
H27C H 0.2706 0.5689 0.0705 0.129 Uiso 1 1 calc R . .
C28 C 0.24532(16) 0.5235(4) 0.4784(2) 0.0333(11) Uani 1 1 d . . .
C29 C 0.2936(2) 0.6406(4) 0.5073(3) 0.0502(14) Uani 1 1 d . . .
H29 H 0.3165 0.6865 0.5056 0.060 Uiso 1 1 calc R . .
C30 C 0.2696(2) 0.6159(4) 0.5578(2) 0.0489(14) Uani 1 1 d . . .
H30 H 0.2722 0.6423 0.5974 0.059 Uiso 1 1 calc R . .
C31 C 0.29062(18) 0.5978(4) 0.3939(3) 0.0422(13) Uani 1 1 d . . .
C32 C 0.32072(19) 0.5353(5) 0.3673(3) 0.0530(14) Uani 1 1 d . . .
C33 C 0.3306(3) 0.5532(7) 0.3050(3) 0.076(2) Uani 1 1 d . . .
H33 H 0.3510 0.5128 0.2849 0.092 Uiso 1 1 calc R . .
C34 C 0.3122(3) 0.6252(7) 0.2738(3) 0.085(2) Uani 1 1 d . . .
H34 H 0.3193 0.6335 0.2321 0.102 Uiso 1 1 calc R . .
C35 C 0.2835(3) 0.6869(6) 0.3008(3) 0.073(2) Uani 1 1 d . . .
H35 H 0.2714 0.7380 0.2779 0.088 Uiso 1 1 calc R . .
C36 C 0.27157(19) 0.6753(5) 0.3623(3) 0.0499(14) Uani 1 1 d . . .
C37 C 0.2413(2) 0.7507(5) 0.3916(3) 0.0640(17) Uani 1 1 d . . .
H37 H 0.2320 0.7246 0.4320 0.077 Uiso 1 1 calc R . .
C38 C 0.1975(3) 0.7742(6) 0.3547(4) 0.090(2) Uani 1 1 d . . .
H38A H 0.2049 0.8097 0.3176 0.135 Uiso 1 1 calc R . .
H38B H 0.1780 0.8129 0.3800 0.135 Uiso 1 1 calc R . .
H38C H 0.1828 0.7144 0.3437 0.135 Uiso 1 1 calc R . .
C39 C 0.2668(3) 0.8466(6) 0.4046(4) 0.096(3) Uani 1 1 d . . .
H39A H 0.2952 0.8317 0.4232 0.144 Uiso 1 1 calc R . .
H39B H 0.2497 0.8866 0.4324 0.144 Uiso 1 1 calc R . .
H39C H 0.2715 0.8809 0.3663 0.144 Uiso 1 1 calc R . .
C40 C 0.3440(2) 0.4545(5) 0.4044(3) 0.0637(17) Uani 1 1 d . . .
H40 H 0.3239 0.4374 0.4385 0.076 Uiso 1 1 calc R . .
C41 C 0.3528(3) 0.3611(7) 0.3689(5) 0.110(3) Uani 1 1 d . . .
H41A H 0.3744 0.3733 0.3368 0.165 Uiso 1 1 calc R . .
H41B H 0.3255 0.3383 0.3506 0.165 Uiso 1 1 calc R . .
H41C H 0.3642 0.3124 0.3968 0.165 Uiso 1 1 calc R . .
C42 C 0.3873(3) 0.4901(7) 0.4341(5) 0.106(3) Uani 1 1 d . . .
H42A H 0.4020 0.4364 0.4542 0.159 Uiso 1 1 calc R . .
H42B H 0.3807 0.5398 0.4641 0.159 Uiso 1 1 calc R . .
H42C H 0.4065 0.5163 0.4026 0.159 Uiso 1 1 calc R . .
C43 C 0.20600(19) 0.5036(4) 0.5787(3) 0.0454(13) Uani 1 1 d . . .
C44 C 0.1626(2) 0.5408(5) 0.5727(3) 0.0593(16) Uani 1 1 d . . .
C45 C 0.1291(3) 0.5013(7) 0.6122(4) 0.084(2) Uani 1 1 d . . .
H45 H 0.0997 0.5223 0.6094 0.100 Uiso 1 1 calc R . .
C46 C 0.1415(4) 0.4298(8) 0.6559(4) 0.112(4) Uani 1 1 d . . .
H46 H 0.1197 0.4045 0.6821 0.135 Uiso 1 1 calc R . .
C47 C 0.1837(4) 0.3965(6) 0.6612(4) 0.090(3) Uani 1 1 d . . .
H47 H 0.1901 0.3491 0.6908 0.108 Uiso 1 1 calc R . .
C48 C 0.2191(3) 0.4328(5) 0.6220(3) 0.0660(19) Uani 1 1 d . . .
C49 C 0.15122(19) 0.6263(5) 0.5302(3) 0.0568(16) Uani 1 1 d . . .
H49 H 0.1728 0.6256 0.4960 0.068 Uiso 1 1 calc R . .
C50 C 0.1046(3) 0.6170(10) 0.5013(5) 0.120(4) Uani 1 1 d . . .
H50A H 0.0824 0.6338 0.5317 0.180 Uiso 1 1 calc R . .
H50B H 0.1000 0.5511 0.4877 0.180 Uiso 1 1 calc R . .
H50C H 0.1022 0.6605 0.4665 0.180 Uiso 1 1 calc R . .
C51 C 0.1558(3) 0.7229(6) 0.5623(5) 0.097(3) Uani 1 1 d . . .
H51A H 0.1482 0.7743 0.5339 0.146 Uiso 1 1 calc R . .
H51B H 0.1861 0.7312 0.5760 0.146 Uiso 1 1 calc R . .
H51C H 0.1361 0.7250 0.5974 0.146 Uiso 1 1 calc R . .
C52 C 0.2643(3) 0.3969(6) 0.6303(4) 0.082(2) Uani 1 1 d . . .
H52 H 0.2816 0.4164 0.5937 0.098 Uiso 1 1 calc R . .
C53 C 0.2687(4) 0.2868(7) 0.6371(5) 0.129(4) Uani 1 1 d . . .
H53A H 0.2573 0.2671 0.6769 0.193 Uiso 1 1 calc R . .
H53B H 0.2996 0.2686 0.6338 0.193 Uiso 1 1 calc R . .
H53C H 0.2519 0.2551 0.6049 0.193 Uiso 1 1 calc R . .
C54 C 0.2850(4) 0.4460(9) 0.6864(5) 0.128(4) Uani 1 1 d . . .
H54A H 0.2846 0.5155 0.6808 0.192 Uiso 1 1 calc R . .
H54B H 0.3153 0.4243 0.6912 0.192 Uiso 1 1 calc R . .
H54C H 0.2683 0.4294 0.7229 0.192 Uiso 1 1 calc R . .
C55 C 0.01800(16) 0.1783(4) 0.0725(3) 0.0493(13) Uani 1 1 d . . .
C56 C -0.0064(3) 0.2054(7) 0.0201(4) 0.080(2) Uani 1 1 d . . .
H56 H -0.0119 0.2712 0.0128 0.097 Uiso 1 1 calc R . .
C57 C -0.0222(3) 0.1372(9) -0.0206(4) 0.102(3) Uani 1 1 d . . .
H57 H -0.0404 0.1564 -0.0534 0.123 Uiso 1 1 calc R . .
C58 C -0.0113(3) 0.0388(8) -0.0132(4) 0.087(3) Uani 1 1 d . . .
H58 H -0.0206 -0.0077 -0.0419 0.105 Uiso 1 1 calc R . .
C59 C 0.0121(3) 0.0142(6) 0.0347(5) 0.094(3) Uani 1 1 d . . .
H59 H 0.0186 -0.0515 0.0405 0.113 Uiso 1 1 calc R . .
C60 C 0.0277(3) 0.0803(5) 0.0775(4) 0.075(2) Uani 1 1 d . . .
H60 H 0.0452 0.0584 0.1104 0.089 Uiso 1 1 calc R . .
C61 C -0.01460(18) 0.2934(5) 0.1752(2) 0.0482(14) Uani 1 1 d . . .
C62 C -0.0488(2) 0.2295(6) 0.1781(3) 0.0670(18) Uani 1 1 d . . .
H62 H -0.0486 0.1752 0.1522 0.080 Uiso 1 1 calc R . .
C63 C -0.0846(2) 0.2427(8) 0.2191(4) 0.089(3) Uani 1 1 d . . .
H63 H -0.1078 0.1978 0.2210 0.107 Uiso 1 1 calc R . .
C64 C -0.0842(3) 0.3228(9) 0.2559(4) 0.094(3) Uani 1 1 d . . .
H64 H -0.1076 0.3333 0.2835 0.113 Uiso 1 1 calc R . .
C65 C -0.0500(3) 0.3882(7) 0.2528(4) 0.089(3) Uani 1 1 d . . .
H65 H -0.0500 0.4429 0.2783 0.107 Uiso 1 1 calc R . .
C66 C -0.0158(2) 0.3731(6) 0.2123(3) 0.0659(17) Uani 1 1 d . . .
H66 H 0.0073 0.4186 0.2100 0.079 Uiso 1 1 calc R . .
C67 C 0.07392(19) 0.2146(5) 0.1808(3) 0.0501(14) Uani 1 1 d . . .
H67A H 0.0584 0.1632 0.2031 0.060 Uiso 1 1 calc R . .
H67B H 0.0981 0.1848 0.1576 0.060 Uiso 1 1 calc R . .
C68 C 0.0932(2) 0.2858(5) 0.2271(3) 0.0591(16) Uani 1 1 d . . .
H68A H 0.0688 0.3152 0.2502 0.071 Uiso 1 1 calc R . .
H68B H 0.1083 0.3375 0.2046 0.071 Uiso 1 1 calc R . .
C69 C 0.1256(2) 0.2408(5) 0.2724(3) 0.0626(17) Uani 1 1 d . . .
H69A H 0.1501 0.2108 0.2498 0.075 Uiso 1 1 calc R . .
H69B H 0.1107 0.1905 0.2962 0.075 Uiso 1 1 calc R . .
C70 C 0.1440(2) 0.3192(5) 0.3165(3) 0.0550(15) Uani 1 1 d . . .
H70A H 0.1192 0.3440 0.3407 0.066 Uiso 1 1 calc R . .
H70B H 0.1549 0.3727 0.2912 0.066 Uiso 1 1 calc R . .
C71 C 0.16458(17) 0.1922(4) 0.4209(3) 0.0532(14) Uani 1 1 d . . .
C72 C 0.1557(2) 0.0982(5) 0.4012(4) 0.076(2) Uani 1 1 d . . .
H72 H 0.1636 0.0804 0.3610 0.091 Uiso 1 1 calc R . .
C73 C 0.1356(3) 0.0302(7) 0.4386(6) 0.108(3) Uani 1 1 d . . .
H73 H 0.1294 -0.0326 0.4247 0.129 Uiso 1 1 calc R . .
C74 C 0.1249(3) 0.0608(10) 0.4997(7) 0.115(4) Uani 1 1 d . . .
H74 H 0.1111 0.0166 0.5263 0.138 Uiso 1 1 calc R . .
C75 C 0.1340(2) 0.1538(8) 0.5215(5) 0.094(3) Uani 1 1 d . . .
H75 H 0.1268 0.1720 0.5619 0.113 Uiso 1 1 calc R . .
C76 C 0.1541(2) 0.2186(6) 0.4809(3) 0.0654(18) Uani 1 1 d . . .
H76 H 0.1607 0.2814 0.4944 0.078 Uiso 1 1 calc R . .
C77 C 0.23101(18) 0.2270(5) 0.3229(3) 0.0482(14) Uani 1 1 d . . .
C78 C 0.2409(2) 0.2680(6) 0.2657(3) 0.0686(19) Uani 1 1 d . . .
H78 H 0.2259 0.3237 0.2526 0.082 Uiso 1 1 calc R . .
C79 C 0.2731(3) 0.2260(8) 0.2279(4) 0.088(3) Uani 1 1 d . . .
H79 H 0.2795 0.2538 0.1895 0.106 Uiso 1 1 calc R . .
C80 C 0.2960(3) 0.1425(7) 0.2468(4) 0.084(3) Uani 1 1 d . . .
H80 H 0.3169 0.1132 0.2209 0.101 Uiso 1 1 calc R . .
C81 C 0.2872(3) 0.1044(6) 0.3044(5) 0.083(2) Uani 1 1 d . . .
H81 H 0.3030 0.0504 0.3184 0.099 Uiso 1 1 calc R . .
C82 C 0.2547(2) 0.1460(5) 0.3418(3) 0.0624(17) Uani 1 1 d . . .
H82 H 0.2488 0.1187 0.3805 0.075 Uiso 1 1 calc R . .
P1 P 0.03486(4) 0.27277(11) 0.12605(6) 0.0415(3) Uani 1 1 d . . .
P2 P 0.18857(4) 0.28564(11) 0.37081(6) 0.0423(3) Uani 1 1 d . . .


_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 C1 2.047(5) . ?
Pd1 Cl2 2.2791(15) . ?
Pd1 Cl1 2.2985(15) . ?
Pd1 P1 2.3107(15) . ?
Pd2 C28 2.041(5) . ?
Pd2 Cl3 2.2879(15) . ?
Pd2 Cl4 2.3003(14) . ?
Pd2 P2 2.3067(15) . ?
N1 C1 1.335(7) . ?
N1 C2 1.381(7) . ?
N1 C4 1.481(7) . ?
N2 C1 1.349(7) . ?
N2 C3 1.378(7) . ?
N2 C16 1.442(7) . ?
N3 C28 1.357(7) . ?
N3 C29 1.387(7) . ?
N3 C31 1.450(7) . ?
N4 C28 1.343(6) . ?
N4 C30 1.391(7) . ?
N4 C43 1.436(7) . ?
C2 C3 1.316(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.377(8) . ?
C4 C5 1.388(8) . ?
C5 C6 1.386(9) . ?
C5 C10 1.513(9) . ?
C6 C7 1.353(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.338(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(10) . ?
C8 H8 0.9300 . ?
C9 C13 1.543(10) . ?
C10 C12 1.481(10) . ?
C10 C11 1.523(11) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.531(11) . ?
C13 C14 1.549(12) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.402(9) . ?
C16 C21 1.412(9) . ?
C17 C18 1.401(12) . ?
C17 C22 1.483(12) . ?
C18 C19 1.372(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.426(9) . ?
C20 H20 0.9300 . ?
C21 C25 1.470(10) . ?
C22 C24 1.524(13) . ?
C22 C23 1.612(15) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.502(10) . ?
C25 C26 1.570(9) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.348(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.369(8) . ?
C31 C36 1.384(9) . ?
C32 C33 1.395(9) . ?
C32 C40 1.532(9) . ?
C33 C34 1.316(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.338(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.513(9) . ?
C37 C39 1.546(11) . ?
C37 C38 1.567(10) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.514(11) . ?
C40 C42 1.525(11) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.401(9) . ?
C43 C44 1.403(9) . ?
C44 C45 1.422(9) . ?
C44 C49 1.525(10) . ?
C45 C46 1.407(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.348(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.445(11) . ?
C47 H47 0.9300 . ?
C48 C52 1.451(11) . ?
C49 C51 1.499(11) . ?
C49 C50 1.534(10) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C54 1.517(13) . ?
C52 C53 1.522(11) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.379(8) . ?
C55 C56 1.393(9) . ?
C55 P1 1.806(6) . ?
C56 C57 1.368(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.397(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.290(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(11) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.349(9) . ?
C61 C66 1.353(9) . ?
C61 P1 1.843(6) . ?
C62 C63 1.399(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.354(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.364(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.361(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.508(9) . ?
C67 P1 1.842(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.508(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.536(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 P2 1.832(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C76 1.377(10) . ?
C71 C72 1.383(9) . ?
C71 P2 1.822(6) . ?
C72 C73 1.370(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.419(16) . ?
C73 H73 0.9300 . ?
C74 C75 1.385(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.385(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.379(9) . ?
C77 C78 1.387(9) . ?
C77 P2 1.823(6) . ?
C78 C79 1.387(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.396(13) . ?
C79 H79 0.9300 . ?
C80 C81 1.370(12) . ?
C80 H80 0.9300 . ?
C81 C82 1.385(10) . ?
C81 H81 0.9300 . ?
C82 H82 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
C1 Pd1 Cl2 91.30(14) . . ?
C1 Pd1 Cl1 89.63(14) . . ?
Cl2 Pd1 Cl1 176.40(7) . . ?
C1 Pd1 P1 176.59(14) . . ?
Cl2 Pd1 P1 91.86(6) . . ?
Cl1 Pd1 P1 87.14(5) . . ?
C28 Pd2 Cl3 90.85(14) . . ?
C28 Pd2 Cl4 89.69(14) . . ?
Cl3 Pd2 Cl4 179.13(7) . . ?
C28 Pd2 P2 176.68(14) . . ?
Cl3 Pd2 P2 92.21(6) . . ?
Cl4 Pd2 P2 87.28(5) . . ?
C1 N1 C2 110.1(5) . . ?
C1 N1 C4 125.1(4) . . ?
C2 N1 C4 124.6(5) . . ?
C1 N2 C3 110.0(4) . . ?
C1 N2 C16 125.0(4) . . ?
C3 N2 C16 124.7(5) . . ?
C28 N3 C29 110.1(4) . . ?
C28 N3 C31 124.8(4) . . ?
C29 N3 C31 124.7(5) . . ?
C28 N4 C30 110.6(4) . . ?
C28 N4 C43 125.8(4) . . ?
C30 N4 C43 123.3(4) . . ?
N1 C1 N2 105.4(4) . . ?
N1 C1 Pd1 128.4(4) . . ?
N2 C1 Pd1 126.1(4) . . ?
C3 C2 N1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.6(6) . . ?
C9 C4 N1 118.4(5) . . ?
C5 C4 N1 118.0(5) . . ?
C6 C5 C4 116.1(6) . . ?
C6 C5 C10 120.7(6) . . ?
C4 C5 C10 123.1(5) . . ?
C7 C6 C5 121.3(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 116.4(6) . . ?
C4 C9 C13 122.9(6) . . ?
C8 C9 C13 120.6(6) . . ?
C12 C10 C5 115.1(6) . . ?
C12 C10 C11 109.0(7) . . ?
C5 C10 C11 108.4(6) . . ?
C12 C10 H10 108.1 . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 114.0(7) . . ?
C15 C13 C14 111.6(7) . . ?
C9 C13 C14 111.2(7) . . ?
C15 C13 H13 106.5 . . ?
C9 C13 H13 106.5 . . ?
C14 C13 H13 106.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.6(6) . . ?
C17 C16 N2 118.1(6) . . ?
C21 C16 N2 118.3(5) . . ?
C18 C17 C16 117.2(7) . . ?
C18 C17 C22 120.1(8) . . ?
C16 C17 C22 122.7(7) . . ?
C19 C18 C17 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 122.7(8) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 115.9(7) . . ?
C16 C21 C25 123.9(5) . . ?
C20 C21 C25 120.3(7) . . ?
C17 C22 C24 113.4(10) . . ?
C17 C22 C23 108.2(8) . . ?
C24 C22 C23 114.3(9) . . ?
C17 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
C23 C22 H22 106.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.9(6) . . ?
C21 C25 C26 112.8(6) . . ?
C27 C25 C26 108.5(6) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 105.7(4) . . ?
N4 C28 Pd2 128.4(4) . . ?
N3 C28 Pd2 125.5(3) . . ?
C30 C29 N3 107.0(5) . . ?
C30 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
C29 C30 N4 106.6(5) . . ?
C29 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C32 C31 C36 123.1(5) . . ?
C32 C31 N3 119.7(5) . . ?
C36 C31 N3 117.2(5) . . ?
C31 C32 C33 115.6(6) . . ?
C31 C32 C40 122.3(5) . . ?
C33 C32 C40 122.1(6) . . ?
C34 C33 C32 122.3(7) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 121.4(7) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 116.9(6) . . ?
C35 C36 C37 118.5(6) . . ?
C31 C36 C37 124.5(5) . . ?
C36 C37 C39 111.0(6) . . ?
C36 C37 C38 115.5(6) . . ?
C39 C37 C38 109.3(6) . . ?
C36 C37 H37 106.9 . . ?
C39 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.5(7) . . ?
C41 C40 C32 115.3(7) . . ?
C42 C40 C32 112.0(6) . . ?
C41 C40 H40 106.5 . . ?
C42 C40 H40 106.5 . . ?
C32 C40 H40 106.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.9(6) . . ?
C48 C43 N4 117.2(5) . . ?
C44 C43 N4 117.8(5) . . ?
C43 C44 C45 117.3(7) . . ?
C43 C44 C49 122.8(5) . . ?
C45 C44 C49 119.7(6) . . ?
C46 C45 C44 118.7(8) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C47 C46 C45 122.7(8) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 121.4(8) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 115.0(7) . . ?
C43 C48 C52 125.3(6) . . ?
C47 C48 C52 119.7(7) . . ?
C51 C49 C44 112.4(6) . . ?
C51 C49 C50 110.1(7) . . ?
C44 C49 C50 112.5(7) . . ?
C51 C49 H49 107.2 . . ?
C44 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 109.2(7) . . ?
C48 C52 C53 115.4(9) . . ?
C54 C52 C53 109.2(8) . . ?
C48 C52 H52 107.6 . . ?
C54 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 115.7(7) . . ?
C60 C55 P1 126.1(5) . . ?
C56 C55 P1 118.1(5) . . ?
C57 C56 C55 121.2(8) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 120.3(8) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 118.1(8) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
C58 C59 C60 123.3(9) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C55 121.1(8) . . ?
C59 C60 H60 119.4 . . ?
C55 C60 H60 119.4 . . ?
C62 C61 C66 118.5(6) . . ?
C62 C61 P1 122.4(5) . . ?
C66 C61 P1 118.9(5) . . ?
C61 C62 C63 121.7(8) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 117.9(8) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
C63 C64 C65 120.7(7) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C61 C66 C65 121.3(7) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 P1 112.7(4) . . ?
C68 C67 H67A 109.1 . . ?
P1 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
P1 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 C69 114.2(5) . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
C69 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 110.3(5) . . ?
C68 C69 H69A 109.6 . . ?
C70 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C69 C70 P2 118.7(4) . . ?
C69 C70 H70A 107.6 . . ?
P2 C70 H70A 107.6 . . ?
C69 C70 H70B 107.6 . . ?
P2 C70 H70B 107.6 . . ?
H70A C70 H70B 107.1 . . ?
C76 C71 C72 119.3(7) . . ?
C76 C71 P2 117.4(5) . . ?
C72 C71 P2 123.3(6) . . ?
C73 C72 C71 122.5(9) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72 C73 C74 116.4(10) . . ?
C72 C73 H73 121.8 . . ?
C74 C73 H73 121.8 . . ?
C75 C74 C73 122.8(9) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 117.5(9) . . ?
C74 C75 H75 121.2 . . ?
C76 C75 H75 121.2 . . ?
C71 C76 C75 121.5(8) . . ?
C71 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C82 C77 C78 118.6(6) . . ?
C82 C77 P2 123.1(5) . . ?
C78 C77 P2 118.2(5) . . ?
C77 C78 C79 120.1(7) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.7(8) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 118.8(7) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C80 C81 C82 120.4(8) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C77 C82 C81 121.3(7) . . ?
C77 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C55 P1 C67 106.0(3) . . ?
C55 P1 C61 104.6(3) . . ?
C67 P1 C61 102.0(3) . . ?
C55 P1 Pd1 109.51(19) . . ?
C67 P1 Pd1 114.6(2) . . ?
C61 P1 Pd1 118.9(2) . . ?
C71 P2 C77 107.5(3) . . ?
C71 P2 C70 105.5(3) . . ?
C77 P2 C70 104.9(3) . . ?
C71 P2 Pd2 111.6(2) . . ?
C77 P2 Pd2 112.34(19) . . ?
C70 P2 Pd2 114.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 950142'
