# 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
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data_bipul1new

_vrf_PLAT602_bipul1new           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure
RESPONSE: This A level alert appears for solvent accessible void in the
structure. PLATON program is used for a more detailed analysis as part
of the validation run. Removed solvent benzene which is highly disordered
using SQEEZE module in PLATON.Highest peak 1.47 at (-0.0026, 0.1054, 0.2239)
1.04 \%A from Pd2) and deepest hole -3.41 at  (0.0000, 0.3307, 0.2500); 1.48
\%A from H47. Total potential solvent area volume 2901.9 \%A3 which
is approx 26.4% crystal cell volume.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 N4 P2 Pd'
_chemical_formula_weight         660.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.197(3)
_cell_length_b                   14.403(2)
_cell_length_c                   39.795(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.688(4)
_cell_angle_gamma                90.00
_cell_volume                     10998(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4626
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_T_max  0.8608
_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60146
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         24.64
_reflns_number_total             9163
_reflns_number_gt                6520
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2014)'
_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)+(0.0973P)²+36.4119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9163
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1838
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75960(2) 0.71571(3) 0.906167(12) 0.03150(17) Uani 1 1 d . . .
P1 P 0.66510(9) 0.80693(12) 0.90031(4) 0.0355(4) Uani 1 1 d . . .
P2 P 0.84684(9) 0.81528(12) 0.91911(4) 0.0328(4) Uani 1 1 d . . .
N2 N 0.6813(3) 0.6198(4) 0.88803(14) 0.0378(13) Uani 1 1 d . . .
N1 N 0.6002(3) 0.7335(4) 0.90171(15) 0.0464(15) Uani 1 1 d . . .
N4 N 0.8436(3) 0.6214(3) 0.91615(12) 0.0275(11) Uani 1 1 d . . .
N3 N 0.9176(3) 0.7504(4) 0.91585(14) 0.0384(13) Uani 1 1 d . . .
C23 C 0.8589(3) 0.9128(5) 0.89127(18) 0.0374(16) Uani 1 1 d . . .
C24 C 0.8903(4) 0.8979(5) 0.86115(18) 0.0490(18) Uani 1 1 d . . .
H24 H 0.9091 0.8399 0.8566 0.059 Uiso 1 1 calc R . .
C29 C 0.8475(4) 0.8660(5) 0.96118(17) 0.0400(16) Uani 1 1 d . . .
C34 C 0.7960(4) 0.8484(5) 0.98304(18) 0.0492(19) Uani 1 1 d . . .
H34 H 0.7587 0.8112 0.9761 0.059 Uiso 1 1 calc R . .
C7 C 0.6011(4) 0.9184(6) 0.85091(19) 0.053(2) Uani 1 1 d . . .
H7 H 0.5661 0.9282 0.8662 0.063 Uiso 1 1 calc R . .
C6 C 0.6592(4) 0.8668(5) 0.86015(17) 0.0396(16) Uani 1 1 d . . .
C11 C 0.7109(4) 0.8534(5) 0.83668(18) 0.0456(18) Uani 1 1 d . . .
H11 H 0.7504 0.8188 0.8424 0.055 Uiso 1 1 calc R . .
C10 C 0.7033(4) 0.8918(6) 0.80499(19) 0.056(2) Uani 1 1 d . . .
H10 H 0.7383 0.8842 0.7895 0.068 Uiso 1 1 calc R . .
C12 C 0.6471(4) 0.8920(5) 0.93215(17) 0.0443(17) Uani 1 1 d . . .
C28 C 0.8341(4) 1.0006(5) 0.8987(2) 0.055(2) Uani 1 1 d . . .
H28 H 0.8145 1.0127 0.9193 0.066 Uiso 1 1 calc R . .
C9 C 0.6455(5) 0.9401(7) 0.7964(2) 0.067(2) Uani 1 1 d . . .
H9 H 0.6398 0.9635 0.7747 0.081 Uiso 1 1 calc R . .
C33 C 0.7978(5) 0.8837(6) 1.0148(2) 0.069(3) Uani 1 1 d . . .
H33 H 0.7625 0.8696 1.0295 0.082 Uiso 1 1 calc R . .
C1 C 0.6143(3) 0.6485(5) 0.89108(18) 0.0432(17) Uani 1 1 d . . .
C2 C 0.5595(4) 0.5844(6) 0.8827(2) 0.064(2) Uani 1 1 d . . .
H2 H 0.5132 0.6005 0.8858 0.077 Uiso 1 1 calc R . .
C5 C 0.6953(4) 0.5374(5) 0.8731(2) 0.055(2) Uani 1 1 d . . .
H5 H 0.7414 0.5219 0.8694 0.067 Uiso 1 1 calc R . .
C20 C 0.9576(5) 0.5064(6) 0.92674(19) 0.057(2) Uani 1 1 d . . .
H20 H 0.9969 0.4692 0.9295 0.068 Uiso 1 1 calc R . .
C19 C 0.8905(5) 0.4683(5) 0.92704(19) 0.058(2) Uani 1 1 d . . .
H19 H 0.8837 0.4051 0.9305 0.069 Uiso 1 1 calc R . .
C18 C 0.8355(4) 0.5267(5) 0.92217(19) 0.053(2) Uani 1 1 d . . .
H18 H 0.7907 0.5025 0.9229 0.064 Uiso 1 1 calc R . .
C22 C 0.9071(3) 0.6592(5) 0.91844(16) 0.0356(16) Uani 1 1 d . . .
C25 C 0.8944(4) 0.9680(6) 0.8376(2) 0.058(2) Uani 1 1 d . . .
H25 H 0.9144 0.9560 0.8171 0.069 Uiso 1 1 calc R . .
C26 C 0.8694(5) 1.0541(7) 0.8441(3) 0.080(3) Uani 1 1 d . . .
H26 H 0.8728 1.1014 0.8284 0.096 Uiso 1 1 calc R . .
C27 C 0.8389(4) 1.0703(6) 0.8747(3) 0.068(3) Uani 1 1 d . . .
H27 H 0.8213 1.1290 0.8793 0.081 Uiso 1 1 calc R . .
C30 C 0.9027(4) 0.9231(7) 0.9717(2) 0.069(3) Uani 1 1 d . . .
H30 H 0.9381 0.9365 0.9570 0.082 Uiso 1 1 calc R . .
C31 C 0.9050(5) 0.9599(8) 1.0038(2) 0.080(3) Uani 1 1 d . . .
H31 H 0.9421 0.9974 1.0108 0.096 Uiso 1 1 calc R . .
C32 C 0.8525(5) 0.9410(7) 1.0251(2) 0.070(3) Uani 1 1 d . . .
H32 H 0.8533 0.9666 1.0466 0.084 Uiso 1 1 calc R . .
C17 C 0.6641(4) 0.9862(5) 0.92786(18) 0.0489(18) Uani 1 1 d . . .
H17 H 0.6833 1.0059 0.9079 0.059 Uiso 1 1 calc R . .
C16 C 0.6524(4) 1.0497(7) 0.9533(2) 0.065(2) Uani 1 1 d . . .
H16 H 0.6632 1.1121 0.9504 0.077 Uiso 1 1 calc R . .
C15 C 0.6245(6) 1.0187(9) 0.9827(2) 0.086(4) Uani 1 1 d . . .
H15 H 0.6181 1.0604 1.0002 0.103 Uiso 1 1 calc R . .
C14 C 0.6060(5) 0.9278(8) 0.9866(2) 0.074(3) Uani 1 1 d . . .
H14 H 0.5846 0.9087 1.0061 0.088 Uiso 1 1 calc R . .
C13 C 0.6187(4) 0.8655(7) 0.9620(2) 0.062(2) Uani 1 1 d . . .
H13 H 0.6080 0.8032 0.9654 0.075 Uiso 1 1 calc R . .
C4 C 0.6449(5) 0.4773(7) 0.8635(3) 0.077(3) Uani 1 1 d . . .
H4 H 0.6558 0.4223 0.8526 0.092 Uiso 1 1 calc R . .
C8 C 0.5951(4) 0.9551(6) 0.8193(2) 0.065(2) Uani 1 1 d . . .
H8 H 0.5563 0.9907 0.8133 0.078 Uiso 1 1 calc R . .
C3 C 0.5761(5) 0.4990(6) 0.8702(3) 0.080(3) Uani 1 1 d . . .
H3 H 0.5412 0.4553 0.8661 0.097 Uiso 1 1 calc R . .
C21 C 0.9634(5) 0.5987(7) 0.92231(19) 0.067(3) Uani 1 1 d . . .
H21 H 1.0080 0.6237 0.9218 0.081 Uiso 1 1 calc R . .
Pd2 Pd 0.5000 0.39809(5) 0.7500 0.0294(2) Uani 1 2 d S . .
P3 P 0.59199(8) 0.30404(11) 0.75858(4) 0.0287(4) Uani 1 1 d . . .
N6 N 0.5805(3) 0.4935(4) 0.76362(13) 0.0387(13) Uani 1 1 d . . .
N5 N 0.6601(3) 0.3720(4) 0.75459(14) 0.0386(13) Uani 1 1 d . . .
C46 C 0.6049(3) 0.2094(4) 0.72929(16) 0.0338(14) Uani 1 1 d . . .
C51 C 0.6351(4) 0.2298(5) 0.69888(17) 0.0435(17) Uani 1 1 d . . .
H51 H 0.6517 0.2892 0.6948 0.052 Uiso 1 1 calc R . .
C40 C 0.5980(3) 0.2495(4) 0.79993(15) 0.0326(14) Uani 1 1 d . . .
C45 C 0.5470(4) 0.2654(5) 0.82305(17) 0.0442(17) Uani 1 1 d . . .
H45 H 0.5076 0.2996 0.8170 0.053 Uiso 1 1 calc R . .
C35 C 0.6471(3) 0.4606(5) 0.76209(16) 0.0361(15) Uani 1 1 d . . .
C36 C 0.7038(4) 0.5231(5) 0.7696(2) 0.056(2) Uani 1 1 d . . .
H36 H 0.7497 0.5041 0.7672 0.067 Uiso 1 1 calc R . .
C37 C 0.6891(5) 0.6114(6) 0.7801(2) 0.070(3) Uani 1 1 d . . .
H37 H 0.7251 0.6538 0.7837 0.084 Uiso 1 1 calc R . .
C39 C 0.5693(4) 0.5796(5) 0.7766(2) 0.053(2) Uani 1 1 d . . .
H39 H 0.5236 0.5989 0.7795 0.063 Uiso 1 1 calc R . .
C47 C 0.5806(4) 0.1201(5) 0.73509(18) 0.0427(17) Uani 1 1 d . . .
H47 H 0.5597 0.1059 0.7552 0.051 Uiso 1 1 calc R . .
C48 C 0.5875(4) 0.0523(5) 0.7107(2) 0.057(2) Uani 1 1 d . . .
H48 H 0.5729 -0.0080 0.7150 0.068 Uiso 1 1 calc R . .
C50 C 0.6404(4) 0.1615(6) 0.67461(19) 0.056(2) Uani 1 1 d . . .
H50 H 0.6606 0.1750 0.6542 0.067 Uiso 1 1 calc R . .
C44 C 0.5549(4) 0.2304(6) 0.85518(19) 0.057(2) Uani 1 1 d . . .
H44 H 0.5203 0.2402 0.8706 0.069 Uiso 1 1 calc R . .
C41 C 0.6568(4) 0.1997(6) 0.80952(19) 0.054(2) Uani 1 1 d . . .
H41 H 0.6916 0.1897 0.7941 0.065 Uiso 1 1 calc R . .
C42 C 0.6647(5) 0.1646(6) 0.8415(2) 0.066(2) Uani 1 1 d . . .
H42 H 0.7039 0.1301 0.8478 0.079 Uiso 1 1 calc R . .
C43 C 0.6127(5) 0.1818(6) 0.8644(2) 0.063(2) Uani 1 1 d . . .
H43 H 0.6178 0.1596 0.8863 0.076 Uiso 1 1 calc R . .
C49 C 0.6155(4) 0.0731(6) 0.6807(2) 0.059(2) Uani 1 1 d . . .
H49 H 0.6180 0.0277 0.6642 0.071 Uiso 1 1 calc R . .
C38 C 0.6213(5) 0.6377(5) 0.7855(2) 0.070(3) Uani 1 1 d . . .
H38 H 0.6117 0.6949 0.7952 0.084 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 N4 2.136(5) . ?
Pd1 N2 2.150(5) . ?
Pd1 P1 2.2466(18) . ?
Pd1 P2 2.2529(18) . ?
P1 N1 1.637(6) . ?
P1 C12 1.803(7) . ?
P1 C6 1.817(7) . ?
P2 N3 1.657(6) . ?
P2 C23 1.808(7) . ?
P2 C29 1.827(7) . ?
N2 C5 1.357(9) . ?
N2 C1 1.361(8) . ?
N1 C1 1.326(9) . ?
N4 C22 1.336(8) . ?
N4 C18 1.394(9) . ?
N3 C22 1.333(9) . ?
C23 C24 1.375(10) . ?
C23 C28 1.387(10) . ?
C24 C25 1.381(10) . ?
C24 H24 0.9300 . ?
C29 C34 1.360(10) . ?
C29 C30 1.394(10) . ?
C34 C33 1.363(11) . ?
C34 H34 0.9300 . ?
C7 C8 1.366(10) . ?
C7 C6 1.382(10) . ?
C7 H7 0.9300 . ?
C6 C11 1.396(9) . ?
C11 C10 1.380(10) . ?
C11 H11 0.9300 . ?
C10 C9 1.346(11) . ?
C10 H10 0.9300 . ?
C12 C13 1.377(10) . ?
C12 C17 1.407(10) . ?
C28 C27 1.389(11) . ?
C28 H28 0.9300 . ?
C9 C8 1.365(11) . ?
C9 H9 0.9300 . ?
C33 C32 1.388(12) . ?
C33 H33 0.9300 . ?
C1 C2 1.431(10) . ?
C2 C3 1.369(12) . ?
C2 H2 0.9300 . ?
C5 C4 1.346(11) . ?
C5 H5 0.9300 . ?
C20 C21 1.345(12) . ?
C20 C19 1.401(12) . ?
C20 H20 0.9300 . ?
C19 C18 1.358(11) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C22 C21 1.392(10) . ?
C25 C26 1.357(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C30 C31 1.384(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C17 C16 1.386(11) . ?
C17 H17 0.9300 . ?
C16 C15 1.378(13) . ?
C16 H16 0.9300 . ?
C15 C14 1.368(14) . ?
C15 H15 0.9300 . ?
C14 C13 1.355(12) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C4 C3 1.389(13) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
Pd2 N6 2.126(5) 2_656 ?
Pd2 N6 2.126(5) . ?
Pd2 P3 2.2438(16) . ?
Pd2 P3 2.2438(16) 2_656 ?
P3 N5 1.644(5) . ?
P3 C46 1.816(7) . ?
P3 C40 1.824(6) . ?
N6 C39 1.363(8) . ?
N6 C35 1.367(8) . ?
N5 C35 1.335(8) . ?
C46 C51 1.388(9) . ?
C46 C47 1.390(9) . ?
C51 C50 1.384(10) . ?
C51 H51 0.9300 . ?
C40 C41 1.382(9) . ?
C40 C45 1.382(9) . ?
C45 C44 1.379(10) . ?
C45 H45 0.9300 . ?
C35 C36 1.437(9) . ?
C36 C37 1.371(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(12) . ?
C37 H37 0.9300 . ?
C39 C38 1.342(10) . ?
C39 H39 0.9300 . ?
C47 C48 1.384(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.358(11) . ?
C48 H48 0.9300 . ?
C50 C49 1.383(12) . ?
C50 H50 0.9300 . ?
C44 C43 1.354(11) . ?
C44 H44 0.9300 . ?
C41 C42 1.375(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.392(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C49 H49 0.9300 . ?
C38 H38 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
N4 Pd1 N2 99.78(19) . . ?
N4 Pd1 P1 173.61(14) . . ?
N2 Pd1 P1 77.69(15) . . ?
N4 Pd1 P2 79.07(13) . . ?
N2 Pd1 P2 173.28(16) . . ?
P1 Pd1 P2 104.12(7) . . ?
N1 P1 C12 104.7(3) . . ?
N1 P1 C6 108.0(3) . . ?
C12 P1 C6 106.7(3) . . ?
N1 P1 Pd1 103.4(2) . . ?
C12 P1 Pd1 119.7(2) . . ?
C6 P1 Pd1 113.4(2) . . ?
N3 P2 C23 105.7(3) . . ?
N3 P2 C29 108.3(3) . . ?
C23 P2 C29 104.7(3) . . ?
N3 P2 Pd1 103.2(2) . . ?
C23 P2 Pd1 117.5(2) . . ?
C29 P2 Pd1 116.7(2) . . ?
C5 N2 C1 120.2(6) . . ?
C5 N2 Pd1 124.4(5) . . ?
C1 N2 Pd1 115.4(4) . . ?
C1 N1 P1 115.1(5) . . ?
C22 N4 C18 119.5(6) . . ?
C22 N4 Pd1 115.9(4) . . ?
C18 N4 Pd1 124.5(5) . . ?
C22 N3 P2 115.1(4) . . ?
C24 C23 C28 119.4(7) . . ?
C24 C23 P2 118.7(5) . . ?
C28 C23 P2 121.8(6) . . ?
C23 C24 C25 120.8(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C34 C29 C30 118.6(7) . . ?
C34 C29 P2 121.7(6) . . ?
C30 C29 P2 119.7(6) . . ?
C29 C34 C33 121.7(8) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C6 C11 118.7(7) . . ?
C7 C6 P1 121.2(5) . . ?
C11 C6 P1 119.7(5) . . ?
C10 C11 C6 119.9(7) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C13 C12 C17 118.1(7) . . ?
C13 C12 P1 120.5(6) . . ?
C17 C12 P1 121.3(6) . . ?
C23 C28 C27 118.9(8) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N1 C1 N2 120.7(6) . . ?
N1 C1 C2 121.0(7) . . ?
N2 C1 C2 118.3(7) . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C5 N2 122.6(8) . . ?
C4 C5 H5 118.7 . . ?
N2 C5 H5 118.7 . . ?
C21 C20 C19 117.9(7) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C18 C19 C20 117.8(7) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C19 C18 N4 122.7(8) . . ?
C19 C18 H18 118.6 . . ?
N4 C18 H18 118.6 . . ?
N3 C22 N4 122.4(5) . . ?
N3 C22 C21 120.4(7) . . ?
N4 C22 C21 117.1(7) . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.3(8) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.7(9) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C16 C17 C12 120.3(8) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C15 C16 C17 118.8(9) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C14 C15 C16 121.1(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C13 C14 C15 119.9(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 C12 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C9 C8 C7 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C20 C21 C22 124.4(9) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
N6 Pd2 N6 99.4(3) 2_656 . ?
N6 Pd2 P3 172.66(16) 2_656 . ?
N6 Pd2 P3 77.81(15) . . ?
N6 Pd2 P3 77.81(15) 2_656 2_656 ?
N6 Pd2 P3 172.66(15) . 2_656 ?
P3 Pd2 P3 105.72(9) . 2_656 ?
N5 P3 C46 105.1(3) . . ?
N5 P3 C40 108.3(3) . . ?
C46 P3 C40 104.4(3) . . ?
N5 P3 Pd2 104.5(2) . . ?
C46 P3 Pd2 118.5(2) . . ?
C40 P3 Pd2 115.2(2) . . ?
C39 N6 C35 119.3(6) . . ?
C39 N6 Pd2 124.3(5) . . ?
C35 N6 Pd2 116.0(4) . . ?
C35 N5 P3 113.2(4) . . ?
C51 C46 C47 119.4(6) . . ?
C51 C46 P3 118.0(5) . . ?
C47 C46 P3 122.4(5) . . ?
C50 C51 C46 119.9(7) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C41 C40 C45 119.4(6) . . ?
C41 C40 P3 120.2(5) . . ?
C45 C40 P3 120.1(5) . . ?
C44 C45 C40 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
N5 C35 N6 121.5(6) . . ?
N5 C35 C36 120.0(6) . . ?
N6 C35 C36 118.5(6) . . ?
C37 C36 C35 118.9(7) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.5(8) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C38 C39 N6 122.9(7) . . ?
C38 C39 H39 118.5 . . ?
N6 C39 H39 118.5 . . ?
C48 C47 C46 119.7(7) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.6(7) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C49 C50 C51 119.9(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C42 C41 C40 120.9(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 118.7(7) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 120.8(7) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C48 C49 C50 120.3(7) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C39 C38 C37 119.0(8) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?

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
N4 Pd1 P1 N1 -45.1(13) . . . . ?
N2 Pd1 P1 N1 22.2(3) . . . . ?
P2 Pd1 P1 N1 -164.4(2) . . . . ?
N4 Pd1 P1 C12 70.7(13) . . . . ?
N2 Pd1 P1 C12 138.1(3) . . . . ?
P2 Pd1 P1 C12 -48.6(3) . . . . ?
N4 Pd1 P1 C6 -161.8(12) . . . . ?
N2 Pd1 P1 C6 -94.5(3) . . . . ?
P2 Pd1 P1 C6 78.9(3) . . . . ?
N4 Pd1 P2 N3 16.5(2) . . . . ?
N2 Pd1 P2 N3 -64.3(13) . . . . ?
P1 Pd1 P2 N3 -169.2(2) . . . . ?
N4 Pd1 P2 C23 132.3(3) . . . . ?
N2 Pd1 P2 C23 51.5(13) . . . . ?
P1 Pd1 P2 C23 -53.4(3) . . . . ?
N4 Pd1 P2 C29 -102.1(3) . . . . ?
N2 Pd1 P2 C29 177.1(13) . . . . ?
P1 Pd1 P2 C29 72.2(3) . . . . ?
N4 Pd1 N2 C5 -26.6(6) . . . . ?
P1 Pd1 N2 C5 159.4(6) . . . . ?
P2 Pd1 N2 C5 53.0(16) . . . . ?
N4 Pd1 N2 C1 156.1(5) . . . . ?
P1 Pd1 N2 C1 -17.9(4) . . . . ?
P2 Pd1 N2 C1 -124.3(12) . . . . ?
C12 P1 N1 C1 -154.3(5) . . . . ?
C6 P1 N1 C1 92.3(6) . . . . ?
Pd1 P1 N1 C1 -28.2(6) . . . . ?
N2 Pd1 N4 C22 160.9(4) . . . . ?
P1 Pd1 N4 C22 -132.9(11) . . . . ?
P2 Pd1 N4 C22 -12.4(4) . . . . ?
N2 Pd1 N4 C18 -23.0(5) . . . . ?
P1 Pd1 N4 C18 43.2(15) . . . . ?
P2 Pd1 N4 C18 163.8(5) . . . . ?
C23 P2 N3 C22 -145.7(5) . . . . ?
C29 P2 N3 C22 102.6(5) . . . . ?
Pd1 P2 N3 C22 -21.7(5) . . . . ?
N3 P2 C23 C24 37.7(6) . . . . ?
C29 P2 C23 C24 151.9(5) . . . . ?
Pd1 P2 C23 C24 -76.8(5) . . . . ?
N3 P2 C23 C28 -145.8(6) . . . . ?
C29 P2 C23 C28 -31.6(6) . . . . ?
Pd1 P2 C23 C28 99.8(6) . . . . ?
C28 C23 C24 C25 -3.2(11) . . . . ?
P2 C23 C24 C25 173.4(6) . . . . ?
N3 P2 C29 C34 -119.1(6) . . . . ?
C23 P2 C29 C34 128.5(6) . . . . ?
Pd1 P2 C29 C34 -3.3(7) . . . . ?
N3 P2 C29 C30 59.7(7) . . . . ?
C23 P2 C29 C30 -52.7(7) . . . . ?
Pd1 P2 C29 C30 175.5(6) . . . . ?
C30 C29 C34 C33 -1.0(12) . . . . ?
P2 C29 C34 C33 177.8(7) . . . . ?
C8 C7 C6 C11 0.0(12) . . . . ?
C8 C7 C6 P1 -173.6(7) . . . . ?
N1 P1 C6 C7 59.5(7) . . . . ?
C12 P1 C6 C7 -52.6(7) . . . . ?
Pd1 P1 C6 C7 173.5(5) . . . . ?
N1 P1 C6 C11 -114.1(6) . . . . ?
C12 P1 C6 C11 133.9(6) . . . . ?
Pd1 P1 C6 C11 -0.1(7) . . . . ?
C7 C6 C11 C10 0.2(11) . . . . ?
P1 C6 C11 C10 173.9(6) . . . . ?
C6 C11 C10 C9 -1.6(12) . . . . ?
N1 P1 C12 C13 37.9(7) . . . . ?
C6 P1 C12 C13 152.2(6) . . . . ?
Pd1 P1 C12 C13 -77.3(7) . . . . ?
N1 P1 C12 C17 -144.8(6) . . . . ?
C6 P1 C12 C17 -30.5(7) . . . . ?
Pd1 P1 C12 C17 100.0(6) . . . . ?
C24 C23 C28 C27 2.9(11) . . . . ?
P2 C23 C28 C27 -173.6(6) . . . . ?
C11 C10 C9 C8 2.8(14) . . . . ?
C29 C34 C33 C32 1.5(13) . . . . ?
P1 N1 C1 N2 16.6(9) . . . . ?
P1 N1 C1 C2 -163.9(6) . . . . ?
C5 N2 C1 N1 -171.5(7) . . . . ?
Pd1 N2 C1 N1 5.9(9) . . . . ?
C5 N2 C1 C2 8.9(10) . . . . ?
Pd1 N2 C1 C2 -173.7(5) . . . . ?
N1 C1 C2 C3 176.5(8) . . . . ?
N2 C1 C2 C3 -3.9(12) . . . . ?
C1 N2 C5 C4 -6.0(12) . . . . ?
Pd1 N2 C5 C4 176.8(7) . . . . ?
C21 C20 C19 C18 1.3(12) . . . . ?
C20 C19 C18 N4 1.6(12) . . . . ?
C22 N4 C18 C19 -6.8(10) . . . . ?
Pd1 N4 C18 C19 177.2(6) . . . . ?
P2 N3 C22 N4 14.5(8) . . . . ?
P2 N3 C22 C21 -168.2(5) . . . . ?
C18 N4 C22 N3 -174.1(6) . . . . ?
Pd1 N4 C22 N3 2.3(8) . . . . ?
C18 N4 C22 C21 8.5(9) . . . . ?
Pd1 N4 C22 C21 -175.1(5) . . . . ?
C23 C24 C25 C26 2.2(12) . . . . ?
C24 C25 C26 C27 -0.9(14) . . . . ?
C25 C26 C27 C28 0.6(14) . . . . ?
C23 C28 C27 C26 -1.6(12) . . . . ?
C34 C29 C30 C31 0.7(13) . . . . ?
P2 C29 C30 C31 -178.1(8) . . . . ?
C29 C30 C31 C32 -0.8(16) . . . . ?
C30 C31 C32 C33 1.2(16) . . . . ?
C34 C33 C32 C31 -1.5(15) . . . . ?
C13 C12 C17 C16 0.1(11) . . . . ?
P1 C12 C17 C16 -177.3(6) . . . . ?
C12 C17 C16 C15 0.6(12) . . . . ?
C17 C16 C15 C14 -2.5(14) . . . . ?
C16 C15 C14 C13 3.8(15) . . . . ?
C15 C14 C13 C12 -3.2(14) . . . . ?
C17 C12 C13 C14 1.3(12) . . . . ?
P1 C12 C13 C14 178.6(7) . . . . ?
N2 C5 C4 C3 -2.3(14) . . . . ?
C10 C9 C8 C7 -2.5(15) . . . . ?
C6 C7 C8 C9 1.1(14) . . . . ?
C1 C2 C3 C4 -4.2(15) . . . . ?
C5 C4 C3 C2 7.4(16) . . . . ?
C19 C20 C21 C22 0.9(12) . . . . ?
N3 C22 C21 C20 176.6(7) . . . . ?
N4 C22 C21 C20 -5.9(11) . . . . ?
N6 Pd2 P3 N5 47.3(12) 2_656 . . . ?
N6 Pd2 P3 N5 -21.4(3) . . . . ?
P3 Pd2 P3 N5 165.2(2) 2_656 . . . ?
N6 Pd2 P3 C46 -69.2(12) 2_656 . . . ?
N6 Pd2 P3 C46 -138.0(3) . . . . ?
P3 Pd2 P3 C46 48.7(2) 2_656 . . . ?
N6 Pd2 P3 C40 166.0(12) 2_656 . . . ?
N6 Pd2 P3 C40 97.3(3) . . . . ?
P3 Pd2 P3 C40 -76.1(2) 2_656 . . . ?
N6 Pd2 N6 C39 30.1(5) 2_656 . . . ?
P3 Pd2 N6 C39 -156.8(6) . . . . ?
P3 Pd2 N6 C39 -37.3(16) 2_656 . . . ?
N6 Pd2 N6 C35 -156.8(5) 2_656 . . . ?
P3 Pd2 N6 C35 16.3(4) . . . . ?
P3 Pd2 N6 C35 135.8(10) 2_656 . . . ?
C46 P3 N5 C35 152.7(5) . . . . ?
C40 P3 N5 C35 -96.2(5) . . . . ?
Pd2 P3 N5 C35 27.1(5) . . . . ?
N5 P3 C46 C51 -36.5(6) . . . . ?
C40 P3 C46 C51 -150.4(5) . . . . ?
Pd2 P3 C46 C51 79.7(5) . . . . ?
N5 P3 C46 C47 149.1(6) . . . . ?
C40 P3 C46 C47 35.1(6) . . . . ?
Pd2 P3 C46 C47 -94.7(6) . . . . ?
C47 C46 C51 C50 0.3(10) . . . . ?
P3 C46 C51 C50 -174.3(6) . . . . ?
N5 P3 C40 C41 -55.3(6) . . . . ?
C46 P3 C40 C41 56.3(6) . . . . ?
Pd2 P3 C40 C41 -171.8(5) . . . . ?
N5 P3 C40 C45 118.2(6) . . . . ?
C46 P3 C40 C45 -130.1(6) . . . . ?
Pd2 P3 C40 C45 1.7(6) . . . . ?
C41 C40 C45 C44 -0.9(11) . . . . ?
P3 C40 C45 C44 -174.5(6) . . . . ?
P3 N5 C35 N6 -16.9(8) . . . . ?
P3 N5 C35 C36 161.7(5) . . . . ?
C39 N6 C35 N5 169.3(6) . . . . ?
Pd2 N6 C35 N5 -4.2(8) . . . . ?
C39 N6 C35 C36 -9.3(10) . . . . ?
Pd2 N6 C35 C36 177.2(5) . . . . ?
N5 C35 C36 C37 -174.2(8) . . . . ?
N6 C35 C36 C37 4.4(11) . . . . ?
C35 C36 C37 C38 4.0(14) . . . . ?
C35 N6 C39 C38 5.9(12) . . . . ?
Pd2 N6 C39 C38 178.8(7) . . . . ?
C51 C46 C47 C48 0.9(10) . . . . ?
P3 C46 C47 C48 175.3(6) . . . . ?
C46 C47 C48 C49 -2.5(12) . . . . ?
C46 C51 C50 C49 0.1(11) . . . . ?
C40 C45 C44 C43 1.1(13) . . . . ?
C45 C40 C41 C42 1.1(12) . . . . ?
P3 C40 C41 C42 174.6(7) . . . . ?
C40 C41 C42 C43 -1.2(14) . . . . ?
C45 C44 C43 C42 -1.3(14) . . . . ?
C41 C42 C43 C44 1.3(14) . . . . ?
C47 C48 C49 C50 2.9(13) . . . . ?
C51 C50 C49 C48 -1.7(12) . . . . ?
N6 C39 C38 C37 2.6(14) . . . . ?
C36 C37 C38 C39 -7.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.64
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.468
_refine_diff_density_min         -3.408
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 957986'
#######################################################################
#
#                 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_bipulnew

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 Cl8 N4 P2 Pd Sn2'
_chemical_formula_weight         1272.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   11.1221(2)
_cell_length_b                   20.2361(4)
_cell_length_c                   22.0997(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5450(10)
_cell_angle_gamma                90.00
_cell_volume                     4767.99(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      33.43

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_T_max  0.6721
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77264
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         34.30
_reflns_number_total             19799
_reflns_number_gt                15692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0390P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19799
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.008
_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
C18 C 0.5290(2) 0.75781(11) 0.77817(11) 0.0164(4) Uani 1 1 d . . .
H18 H 0.5172 0.7619 0.8180 0.020 Uiso 1 1 calc R . .
Pd1 Pd 0.401511(14) 0.941924(7) 0.789261(7) 0.01013(3) Uani 1 1 d . . .
P1 P 0.33452(5) 0.84745(3) 0.73891(3) 0.01132(10) Uani 1 1 d . . .
P2 P 0.51015(5) 0.97863(3) 0.72489(3) 0.01104(10) Uani 1 1 d . . .
N1 N 0.49300(16) 1.02265(8) 0.84611(8) 0.0119(3) Uani 1 1 d . . .
N2 N 0.55616(17) 1.05278(9) 0.75822(9) 0.0140(3) Uani 1 1 d . . .
N3 N 0.27307(16) 0.91194(9) 0.83940(8) 0.0122(3) Uani 1 1 d . . .
N4 N 0.28164(18) 0.80994(9) 0.79415(9) 0.0148(4) Uani 1 1 d . . .
C7 C 0.5002(2) 1.03114(11) 0.90780(10) 0.0152(4) Uani 1 1 d . . .
H7 H 0.4562 1.0022 0.9264 0.018 Uiso 1 1 calc R . .
C8 C 0.5693(2) 1.08053(11) 0.94414(11) 0.0173(4) Uani 1 1 d . . .
H8 H 0.5701 1.0856 0.9861 0.021 Uiso 1 1 calc R . .
C9 C 0.6384(2) 1.12300(11) 0.91723(11) 0.0188(4) Uani 1 1 d . . .
H9 H 0.6862 1.1567 0.9411 0.023 Uiso 1 1 calc R . .
C10 C 0.6351(2) 1.11452(11) 0.85517(11) 0.0169(4) Uani 1 1 d . . .
H10 H 0.6815 1.1419 0.8365 0.020 Uiso 1 1 calc R . .
C11 C 0.56068(18) 1.06390(10) 0.82039(10) 0.0123(4) Uani 1 1 d . . .
C12 C 0.23788(19) 0.84809(10) 0.83481(10) 0.0135(4) Uani 1 1 d . . .
C13 C 0.1623(2) 0.82181(11) 0.87000(11) 0.0173(4) Uani 1 1 d . . .
H13 H 0.1400 0.7774 0.8666 0.021 Uiso 1 1 calc R . .
C14 C 0.1221(2) 0.86283(12) 0.90940(11) 0.0216(5) Uani 1 1 d . . .
H14 H 0.0750 0.8461 0.9346 0.026 Uiso 1 1 calc R . .
C15 C 0.1521(2) 0.93006(12) 0.91167(11) 0.0195(5) Uani 1 1 d . . .
H15 H 0.1223 0.9589 0.9368 0.023 Uiso 1 1 calc R . .
C16 C 0.22623(19) 0.95243(11) 0.87604(10) 0.0152(4) Uani 1 1 d . . .
H16 H 0.2453 0.9972 0.8770 0.018 Uiso 1 1 calc R . .
C17 C 0.44980(18) 0.79116(10) 0.72656(10) 0.0126(4) Uani 1 1 d . . .
C19 C 0.6252(2) 0.71862(11) 0.76948(12) 0.0200(5) Uani 1 1 d . . .
H19 H 0.6778 0.6962 0.8036 0.024 Uiso 1 1 calc R . .
C20 C 0.6433(2) 0.71266(11) 0.71035(13) 0.0219(5) Uani 1 1 d . . .
H20 H 0.7083 0.6866 0.7048 0.026 Uiso 1 1 calc R . .
C21 C 0.5649(2) 0.74543(11) 0.65956(12) 0.0207(5) Uani 1 1 d . . .
H21 H 0.5770 0.7408 0.6198 0.025 Uiso 1 1 calc R . .
C22 C 0.4684(2) 0.78526(10) 0.66682(11) 0.0155(4) Uani 1 1 d . . .
H22 H 0.4168 0.8077 0.6324 0.019 Uiso 1 1 calc R . .
C23 C 0.20964(19) 0.85204(10) 0.66642(10) 0.0136(4) Uani 1 1 d . . .
C24 C 0.1602(2) 0.79415(11) 0.63408(12) 0.0227(5) Uani 1 1 d . . .
H24 H 0.1918 0.7532 0.6502 0.027 Uiso 1 1 calc R . .
C25 C 0.0648(2) 0.79764(13) 0.57824(13) 0.0312(6) Uani 1 1 d . . .
H25 H 0.0319 0.7591 0.5569 0.037 Uiso 1 1 calc R . .
C26 C 0.0181(2) 0.85866(14) 0.55407(13) 0.0300(6) Uani 1 1 d . . .
H26 H -0.0446 0.8611 0.5159 0.036 Uiso 1 1 calc R . .
C27 C 0.0646(2) 0.91624(12) 0.58664(12) 0.0224(5) Uani 1 1 d . . .
H27 H 0.0319 0.9570 0.5706 0.027 Uiso 1 1 calc R . .
C28 C 0.1597(2) 0.91319(11) 0.64305(11) 0.0162(4) Uani 1 1 d . . .
H28 H 0.1899 0.9517 0.6651 0.019 Uiso 1 1 calc R . .
C29 C 0.42072(19) 0.99907(10) 0.64575(10) 0.0132(4) Uani 1 1 d . . .
C30 C 0.4156(2) 0.95756(11) 0.59437(11) 0.0184(4) Uani 1 1 d . . .
H30 H 0.4639 0.9193 0.6001 0.022 Uiso 1 1 calc R . .
C31 C 0.3382(2) 0.97366(12) 0.53480(11) 0.0236(5) Uani 1 1 d . . .
H31 H 0.3349 0.9462 0.5006 0.028 Uiso 1 1 calc R . .
C32 C 0.2664(2) 1.03037(13) 0.52637(12) 0.0252(5) Uani 1 1 d . . .
H32 H 0.2145 1.0408 0.4865 0.030 Uiso 1 1 calc R . .
C33 C 0.2710(2) 1.07187(12) 0.57698(12) 0.0243(5) Uani 1 1 d . . .
H33 H 0.2228 1.1102 0.5709 0.029 Uiso 1 1 calc R . .
C34 C 0.3471(2) 1.05632(11) 0.63637(11) 0.0177(4) Uani 1 1 d . . .
H34 H 0.3495 1.0840 0.6703 0.021 Uiso 1 1 calc R . .
C35 C 0.64874(19) 0.93514(10) 0.72010(10) 0.0133(4) Uani 1 1 d . . .
C36 C 0.7070(2) 0.95055(11) 0.67349(11) 0.0159(4) Uani 1 1 d . . .
H36 H 0.6710 0.9813 0.6424 0.019 Uiso 1 1 calc R . .
C37 C 0.8184(2) 0.91986(12) 0.67385(11) 0.0198(5) Uani 1 1 d . . .
H37 H 0.8568 0.9300 0.6427 0.024 Uiso 1 1 calc R . .
C38 C 0.8733(2) 0.87406(11) 0.72023(12) 0.0221(5) Uani 1 1 d . . .
H38 H 0.9478 0.8534 0.7199 0.026 Uiso 1 1 calc R . .
C39 C 0.8170(2) 0.85908(11) 0.76723(12) 0.0200(5) Uani 1 1 d . . .
H39 H 0.8540 0.8287 0.7986 0.024 Uiso 1 1 calc R . .
C40 C 0.7047(2) 0.88972(10) 0.76709(11) 0.0155(4) Uani 1 1 d . . .
H40 H 0.6670 0.8798 0.7985 0.019 Uiso 1 1 calc R . .
Sn1 Sn 0.799908(13) 0.869720(7) 0.981874(7) 0.01350(4) Uani 1 1 d . . .
Cl1 Cl 0.56525(5) 0.86412(3) 0.91605(3) 0.01936(11) Uani 1 1 d . . .
Cl2 Cl 1.02792(5) 0.87778(3) 1.04563(3) 0.01962(11) Uani 1 1 d . . .
Cl3 Cl 0.83701(5) 0.77077(3) 0.93137(3) 0.01949(11) Uani 1 1 d . . .
C1 C 0.7503(2) 0.84678(13) 1.06528(12) 0.0238(5) Uani 1 1 d . . .
H1A H 0.7933 0.8762 1.0985 0.036 Uiso 1 1 calc R . .
H1B H 0.7738 0.8020 1.0775 0.036 Uiso 1 1 calc R . .
H1C H 0.6614 0.8518 1.0576 0.036 Uiso 1 1 calc R . .
C2 C 0.8204(2) 0.95403(11) 0.92906(12) 0.0217(5) Uani 1 1 d . . .
H2A H 0.7400 0.9742 0.9114 0.033 Uiso 1 1 calc R . .
H2B H 0.8548 0.9411 0.8956 0.033 Uiso 1 1 calc R . .
H2C H 0.8758 0.9850 0.9562 0.033 Uiso 1 1 calc R . .
Sn2 Sn 0.045438(13) 0.601058(7) 0.775709(7) 0.01388(4) Uani 1 1 d . . .
Cl4 Cl 0.28484(5) 0.64720(3) 0.80691(3) 0.01810(10) Uani 1 1 d . . .
Cl5 Cl -0.01350(5) 0.71006(3) 0.74216(3) 0.02509(13) Uani 1 1 d . . .
Cl6 Cl -0.17726(5) 0.56202(3) 0.74900(3) 0.02100(11) Uani 1 1 d . . .
C3 C 0.0843(2) 0.54491(11) 0.70309(11) 0.0188(4) Uani 1 1 d . . .
H3A H 0.1729 0.5369 0.7132 0.028 Uiso 1 1 calc R . .
H3B H 0.0572 0.5688 0.6640 0.028 Uiso 1 1 calc R . .
H3C H 0.0405 0.5035 0.6990 0.028 Uiso 1 1 calc R . .
C4 C 0.0714(2) 0.59160(14) 0.87428(11) 0.0270(5) Uani 1 1 d . . .
H4A H 0.0030 0.5669 0.8814 0.041 Uiso 1 1 calc R . .
H4B H 0.0741 0.6347 0.8928 0.041 Uiso 1 1 calc R . .
H4C H 0.1487 0.5689 0.8932 0.041 Uiso 1 1 calc R . .
Cl7 Cl 0.30980(6) 0.70130(3) 0.99530(3) 0.02837(13) Uani 1 1 d . . .
Cl8 Cl 0.61905(7) 0.66145(3) 1.03524(3) 0.03218(14) Uani 1 1 d . . .
C5 C 0.4255(2) 0.73401(13) 0.96140(13) 0.0283(6) Uani 1 1 d . . .
H5A H 0.3841 0.7496 0.9191 0.034 Uiso 1 1 calc R . .
H5B H 0.4656 0.7717 0.9862 0.034 Uiso 1 1 calc R . .
C6 C 0.5233(3) 0.68493(15) 0.95831(12) 0.0303(6) Uani 1 1 d . . .
H6A H 0.5762 0.7036 0.9345 0.036 Uiso 1 1 calc R . .
H6B H 0.4830 0.6459 0.9361 0.036 Uiso 1 1 calc R . .
H4D H 0.262(2) 0.7748(13) 0.7920(12) 0.017(7) Uiso 1 1 d . . .
H2D H 0.598(3) 1.0783(15) 0.7411(14) 0.035(8) Uiso 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
C18 C19 1.389(3) . ?
C18 C17 1.400(3) . ?
C18 H18 0.9300 . ?
Pd1 N3 2.1303(17) . ?
Pd1 N1 2.1340(17) . ?
Pd1 P1 2.2306(6) . ?
Pd1 P2 2.2392(5) . ?
P1 N4 1.6797(19) . ?
P1 C17 1.793(2) . ?
P1 C23 1.799(2) . ?
P2 N2 1.6855(19) . ?
P2 C29 1.797(2) . ?
P2 C35 1.804(2) . ?
N1 C11 1.353(3) . ?
N1 C7 1.354(3) . ?
N2 C11 1.379(3) . ?
N2 H2D 0.85(3) . ?
N3 C12 1.345(3) . ?
N3 C16 1.356(3) . ?
N4 C12 1.375(3) . ?
N4 H4D 0.74(3) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(3) . ?
C10 H10 0.9300 . ?
C12 C13 1.402(3) . ?
C13 C14 1.367(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.399(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.394(3) . ?
C23 C24 1.401(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.400(3) . ?
C29 C30 1.401(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.394(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.384(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
Sn1 C2 2.116(2) . ?
Sn1 C1 2.120(2) . ?
Sn1 Cl3 2.3849(6) . ?
Sn1 Cl2 2.5314(6) . ?
Sn1 Cl1 2.6036(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
Sn2 C3 2.109(2) . ?
Sn2 C4 2.123(2) . ?
Sn2 Cl5 2.3597(6) . ?
Sn2 Cl6 2.5050(6) . ?
Sn2 Cl4 2.7188(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Cl7 C5 1.790(3) . ?
Cl8 C6 1.794(3) . ?
C5 C6 1.489(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 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 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N3 Pd1 N1 100.94(7) . . ?
N3 Pd1 P1 80.63(5) . . ?
N1 Pd1 P1 170.14(5) . . ?
N3 Pd1 P2 171.11(5) . . ?
N1 Pd1 P2 82.35(5) . . ?
P1 Pd1 P2 97.55(2) . . ?
N4 P1 C17 103.71(10) . . ?
N4 P1 C23 109.22(10) . . ?
C17 P1 C23 107.54(10) . . ?
N4 P1 Pd1 99.27(7) . . ?
C17 P1 Pd1 117.95(7) . . ?
C23 P1 Pd1 117.61(7) . . ?
N2 P2 C29 103.62(10) . . ?
N2 P2 C35 107.57(9) . . ?
C29 P2 C35 107.49(10) . . ?
N2 P2 Pd1 99.74(7) . . ?
C29 P2 Pd1 116.45(7) . . ?
C35 P2 Pd1 120.01(7) . . ?
C11 N1 C7 117.67(18) . . ?
C11 N1 Pd1 117.01(14) . . ?
C7 N1 Pd1 124.86(14) . . ?
C11 N2 P2 120.07(15) . . ?
C11 N2 H2D 118(2) . . ?
P2 N2 H2D 119(2) . . ?
C12 N3 C16 118.18(18) . . ?
C12 N3 Pd1 117.26(13) . . ?
C16 N3 Pd1 124.55(14) . . ?
C12 N4 P1 118.93(15) . . ?
C12 N4 H4D 115(2) . . ?
P1 N4 H4D 123(2) . . ?
N1 C7 C8 123.0(2) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.0(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N1 C11 N2 116.81(18) . . ?
N1 C11 C10 122.2(2) . . ?
N2 C11 C10 120.94(19) . . ?
N3 C12 N4 116.05(18) . . ?
N3 C12 C13 122.0(2) . . ?
N4 C12 C13 122.0(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N3 C16 C15 122.7(2) . . ?
N3 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C22 C17 C18 120.00(19) . . ?
C22 C17 P1 120.17(16) . . ?
C18 C17 P1 119.57(16) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C28 C23 C24 119.8(2) . . ?
C28 C23 P1 120.05(16) . . ?
C24 C23 P1 120.17(17) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 119.3(2) . . ?
C34 C29 P2 118.22(17) . . ?
C30 C29 P2 122.32(16) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 119.53(19) . . ?
C40 C35 P2 119.08(16) . . ?
C36 C35 P2 121.13(16) . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C2 Sn1 C1 138.73(10) . . ?
C2 Sn1 Cl3 111.02(7) . . ?
C1 Sn1 Cl3 110.21(7) . . ?
C2 Sn1 Cl2 90.39(7) . . ?
C1 Sn1 Cl2 89.86(7) . . ?
Cl3 Sn1 Cl2 92.014(19) . . ?
C2 Sn1 Cl1 88.58(7) . . ?
C1 Sn1 Cl1 90.50(7) . . ?
Cl3 Sn1 Cl1 88.938(19) . . ?
Cl2 Sn1 Cl1 178.796(19) . . ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 Sn2 C4 137.29(10) . . ?
C3 Sn2 Cl5 111.30(7) . . ?
C4 Sn2 Cl5 110.56(8) . . ?
C3 Sn2 Cl6 93.09(6) . . ?
C4 Sn2 Cl6 92.85(7) . . ?
Cl5 Sn2 Cl6 93.05(2) . . ?
C3 Sn2 Cl4 88.85(6) . . ?
C4 Sn2 Cl4 86.19(7) . . ?
Cl5 Sn2 Cl4 85.583(19) . . ?
Cl6 Sn2 Cl4 177.935(18) . . ?
Sn2 C3 H3A 109.5 . . ?
Sn2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn2 C4 H4A 109.5 . . ?
Sn2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Cl7 113.21(19) . . ?
C6 C5 H5A 108.9 . . ?
Cl7 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
Cl7 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 Cl8 112.18(19) . . ?
C5 C6 H6A 109.2 . . ?
Cl8 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
Cl8 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Pd1 P1 N4 -21.51(8) . . . . ?
N1 Pd1 P1 N4 78.5(3) . . . . ?
P2 Pd1 P1 N4 167.29(7) . . . . ?
N3 Pd1 P1 C17 -132.51(9) . . . . ?
N1 Pd1 P1 C17 -32.5(3) . . . . ?
P2 Pd1 P1 C17 56.28(8) . . . . ?
N3 Pd1 P1 C23 96.00(9) . . . . ?
N1 Pd1 P1 C23 -164.0(3) . . . . ?
P2 Pd1 P1 C23 -75.21(8) . . . . ?
N3 Pd1 P2 N2 99.1(3) . . . . ?
N1 Pd1 P2 N2 -13.29(8) . . . . ?
P1 Pd1 P2 N2 176.66(7) . . . . ?
N3 Pd1 P2 C29 -11.5(3) . . . . ?
N1 Pd1 P2 C29 -123.91(9) . . . . ?
P1 Pd1 P2 C29 66.03(8) . . . . ?
N3 Pd1 P2 C35 -144.0(3) . . . . ?
N1 Pd1 P2 C35 103.64(9) . . . . ?
P1 Pd1 P2 C35 -66.41(8) . . . . ?
N3 Pd1 N1 C11 -164.73(14) . . . . ?
P1 Pd1 N1 C11 97.0(3) . . . . ?
P2 Pd1 N1 C11 6.91(14) . . . . ?
N3 Pd1 N1 C7 23.26(17) . . . . ?
P1 Pd1 N1 C7 -75.0(3) . . . . ?
P2 Pd1 N1 C7 -165.11(17) . . . . ?
C29 P2 N2 C11 142.51(16) . . . . ?
C35 P2 N2 C11 -103.85(17) . . . . ?
Pd1 P2 N2 C11 22.07(17) . . . . ?
N1 Pd1 N3 C12 -152.23(15) . . . . ?
P1 Pd1 N3 C12 17.88(14) . . . . ?
P2 Pd1 N3 C12 96.7(3) . . . . ?
N1 Pd1 N3 C16 26.80(18) . . . . ?
P1 Pd1 N3 C16 -163.09(17) . . . . ?
P2 Pd1 N3 C16 -84.2(4) . . . . ?
C17 P1 N4 C12 150.95(17) . . . . ?
C23 P1 N4 C12 -94.63(18) . . . . ?
Pd1 P1 N4 C12 29.03(17) . . . . ?
C11 N1 C7 C8 2.1(3) . . . . ?
Pd1 N1 C7 C8 174.02(16) . . . . ?
N1 C7 C8 C9 -1.8(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C7 N1 C11 N2 177.45(18) . . . . ?
Pd1 N1 C11 N2 4.8(2) . . . . ?
C7 N1 C11 C10 -0.8(3) . . . . ?
Pd1 N1 C11 C10 -173.37(16) . . . . ?
P2 N2 C11 N1 -19.6(3) . . . . ?
P2 N2 C11 C10 158.67(17) . . . . ?
C9 C10 C11 N1 -0.7(3) . . . . ?
C9 C10 C11 N2 -178.8(2) . . . . ?
C16 N3 C12 N4 176.16(19) . . . . ?
Pd1 N3 C12 N4 -4.7(2) . . . . ?
C16 N3 C12 C13 -4.6(3) . . . . ?
Pd1 N3 C12 C13 174.49(16) . . . . ?
P1 N4 C12 N3 -18.4(3) . . . . ?
P1 N4 C12 C13 162.37(17) . . . . ?
N3 C12 C13 C14 0.9(3) . . . . ?
N4 C12 C13 C14 -179.9(2) . . . . ?
C12 C13 C14 C15 2.8(3) . . . . ?
C13 C14 C15 C16 -2.9(3) . . . . ?
C12 N3 C16 C15 4.6(3) . . . . ?
Pd1 N3 C16 C15 -174.40(17) . . . . ?
C14 C15 C16 N3 -0.9(3) . . . . ?
C19 C18 C17 C22 -0.4(3) . . . . ?
C19 C18 C17 P1 -174.50(16) . . . . ?
N4 P1 C17 C22 147.07(17) . . . . ?
C23 P1 C17 C22 31.45(19) . . . . ?
Pd1 P1 C17 C22 -104.43(16) . . . . ?
N4 P1 C17 C18 -38.89(19) . . . . ?
C23 P1 C17 C18 -154.51(17) . . . . ?
Pd1 P1 C17 C18 69.61(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C17 -1.0(3) . . . . ?
C18 C17 C22 C21 0.8(3) . . . . ?
P1 C17 C22 C21 174.83(17) . . . . ?
N4 P1 C23 C28 113.09(18) . . . . ?
C17 P1 C23 C28 -134.98(17) . . . . ?
Pd1 P1 C23 C28 1.1(2) . . . . ?
N4 P1 C23 C24 -65.4(2) . . . . ?
C17 P1 C23 C24 46.6(2) . . . . ?
Pd1 P1 C23 C24 -177.38(16) . . . . ?
C28 C23 C24 C25 1.9(4) . . . . ?
P1 C23 C24 C25 -179.7(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C24 C23 C28 C27 -2.4(3) . . . . ?
P1 C23 C28 C27 179.10(17) . . . . ?
N2 P2 C29 C34 -36.13(19) . . . . ?
C35 P2 C29 C34 -149.83(17) . . . . ?
Pd1 P2 C29 C34 72.23(18) . . . . ?
N2 P2 C29 C30 148.40(18) . . . . ?
C35 P2 C29 C30 34.7(2) . . . . ?
Pd1 P2 C29 C30 -103.24(18) . . . . ?
C34 C29 C30 C31 0.2(3) . . . . ?
P2 C29 C30 C31 175.67(18) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C29 0.6(4) . . . . ?
C30 C29 C34 C33 -0.4(3) . . . . ?
P2 C29 C34 C33 -176.06(18) . . . . ?
N2 P2 C35 C40 96.82(18) . . . . ?
C29 P2 C35 C40 -152.15(17) . . . . ?
Pd1 P2 C35 C40 -16.0(2) . . . . ?
N2 P2 C35 C36 -77.29(19) . . . . ?
C29 P2 C35 C36 33.7(2) . . . . ?
Pd1 P2 C35 C36 169.89(15) . . . . ?
C40 C35 C36 C37 1.1(3) . . . . ?
P2 C35 C36 C37 175.16(18) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C35 0.1(3) . . . . ?
C36 C35 C40 C39 -1.0(3) . . . . ?
P2 C35 C40 C39 -175.18(17) . . . . ?
Cl7 C5 C6 Cl8 -66.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        34.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.169
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-Dichloroethane'
_database_code_depnum_ccdc_archive 'CCDC 1017560'
