# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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# 
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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_3
_database_code_depnum_ccdc_archive 'CCDC 894607'

_audit_creation_date             2012-06-28
_audit_creation_method           
;
Olex2 1.1-beta
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C24 H24 N P Pd'
_chemical_formula_sum            'C24 H24 N P Pd'
_chemical_formula_weight         463.81
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.2185(3)
_cell_length_b                   10.6113(4)
_cell_length_c                   19.2717(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.176(14)
_cell_angle_gamma                90.00
_cell_volume                     2026.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 3 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 30s exposure), every run at a different \f angle.
Crystal to detector distance 4.84 cm.
;
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26057
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.06
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                4196
_reflns_number_total             5912
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT version 6.02A (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
;
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR
and
goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and
is
not relevant to the choice of reflections for refinement.
Methyl groups were refined as rigid bodies rotating around Pd---C
bonds,
with a common refined U for three H atoms. H(1), H(2), H(3), H(4) -
refxyz,
other H atoms - riding model (constr).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pd Pd 0.611225(17) 0.278655(17) 0.544343(9) 0.01763(5) Uani 1 1 d . . .
P P 0.62949(6) 0.24102(5) 0.43020(3) 0.01594(12) Uani 1 1 d . . .
N N 0.46052(17) 0.22900(18) 0.38602(9) 0.0155(4) Uani 1 1 d . . .
C01 C 0.5695(3) 0.3107(2) 0.64296(13) 0.0289(6) Uani 1 1 d . . .
H01A H 0.4853 0.3586 0.6362 0.039(5) Uiso 1 1 d R . .
H01B H 0.6436 0.3588 0.6734 0.039(5) Uiso 1 1 d R . .
H01C H 0.5601 0.2299 0.6658 0.039(5) Uiso 1 1 d R . .
C02 C 0.8123(2) 0.2879(3) 0.59896(13) 0.0286(6) Uani 1 1 d . . .
H02A H 0.8686 0.2524 0.5692 0.054(5) Uiso 1 1 d R . .
H02B H 0.8264 0.2396 0.6436 0.054(5) Uiso 1 1 d R . .
H02C H 0.8379 0.3762 0.6101 0.054(5) Uiso 1 1 d R . .
C1 C 0.3892(2) 0.1387(2) 0.42506(12) 0.0176(5) Uani 1 1 d . . .
H1 H 0.425(2) 0.056(2) 0.4269(13) 0.021 Uiso 1 1 d . . .
C2 C 0.4027(2) 0.2055(2) 0.49773(12) 0.0199(5) Uani 1 1 d . . .
H2 H 0.380(2) 0.167(2) 0.5364(13) 0.024 Uiso 1 1 d . . .
C3 C 0.3991(2) 0.3312(3) 0.48355(13) 0.0209(5) Uani 1 1 d . . .
H3 H 0.373(2) 0.397(2) 0.5089(13) 0.025 Uiso 1 1 d . . .
C4 C 0.3834(2) 0.3429(2) 0.40175(12) 0.0185(5) Uani 1 1 d . . .
H4 H 0.412(2) 0.420(2) 0.3856(13) 0.022 Uiso 1 1 d . . .
C5 C 0.2408(2) 0.2939(2) 0.36819(12) 0.0197(5) Uani 1 1 d . . .
C6 C 0.1238(2) 0.3515(2) 0.33152(13) 0.0244(5) Uani 1 1 d . . .
H6 H 0.1214 0.4392 0.3214 0.029 Uiso 1 1 calc R . .
C7 C 0.0080(2) 0.2763(3) 0.30947(13) 0.0280(5) Uani 1 1 d . . .
H7 H -0.0742 0.3135 0.2839 0.034 Uiso 1 1 calc R . .
C8 C 0.0123(2) 0.1493(3) 0.32448(13) 0.0270(6) Uani 1 1 d . . .
H8 H -0.0672 0.1002 0.3092 0.032 Uiso 1 1 calc R . .
C9 C 0.1319(2) 0.0913(2) 0.36185(12) 0.0232(5) Uani 1 1 d . . .
H9 H 0.1348 0.0035 0.3719 0.028 Uiso 1 1 calc R . .
C10 C 0.2447(2) 0.1650(2) 0.38354(12) 0.0194(5) Uani 1 1 d . . .
C11 C 0.6972(2) 0.0965(2) 0.40259(12) 0.0171(5) Uani 1 1 d . . .
C12 C 0.6536(2) 0.0478(2) 0.33341(13) 0.0212(5) Uani 1 1 d . . .
H12 H 0.5836 0.0888 0.2993 0.025 Uiso 1 1 calc R . .
C13 C 0.7124(2) -0.0604(2) 0.31450(14) 0.0263(6) Uani 1 1 d . . .
H13 H 0.6819 -0.0940 0.2676 0.032 Uiso 1 1 calc R . .
C14 C 0.8154(2) -0.1197(2) 0.36379(14) 0.0265(6) Uani 1 1 d . . .
H14 H 0.8571 -0.1926 0.3503 0.032 Uiso 1 1 calc R . .
C15 C 0.8576(2) -0.0729(2) 0.43266(14) 0.0244(5) Uani 1 1 d . . .
H15 H 0.9275 -0.1143 0.4666 0.029 Uiso 1 1 calc R . .
C16 C 0.7982(2) 0.0339(2) 0.45201(13) 0.0201(5) Uani 1 1 d . . .
H16 H 0.8265 0.0650 0.4996 0.024 Uiso 1 1 calc R . .
C21 C 0.6890(2) 0.3640(2) 0.38068(12) 0.0162(5) Uani 1 1 d . . .
C22 C 0.6379(2) 0.3812(2) 0.30688(13) 0.0222(5) Uani 1 1 d . . .
H22 H 0.5676 0.3285 0.2811 0.027 Uiso 1 1 calc R . .
C23 C 0.6900(2) 0.4752(2) 0.27173(13) 0.0250(5) Uani 1 1 d . . .
H23 H 0.6550 0.4865 0.2217 0.030 Uiso 1 1 calc R . .
C24 C 0.7920(3) 0.5526(2) 0.30831(14) 0.0271(6) Uani 1 1 d . . .
H24 H 0.8270 0.6169 0.2837 0.032 Uiso 1 1 calc R . .
C25 C 0.8435(3) 0.5361(2) 0.38148(14) 0.0269(6) Uani 1 1 d . . .
H25 H 0.9146 0.5886 0.4068 0.032 Uiso 1 1 calc R . .
C26 C 0.7914(2) 0.4433(2) 0.41763(13) 0.0224(5) Uani 1 1 d . . .
H26 H 0.8256 0.4337 0.4678 0.027 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.02036(9) 0.01921(9) 0.01370(8) -0.00121(8) 0.00492(6) -0.00195(8)
P 0.0145(3) 0.0195(3) 0.0145(3) -0.0011(2) 0.0046(2) -0.0011(2)
N 0.0149(8) 0.0168(9) 0.0155(9) 0.0006(8) 0.0053(7) -0.0012(7)
C01 0.0417(15) 0.0291(15) 0.0188(12) -0.0007(10) 0.0129(11) -0.0013(11)
C02 0.0270(13) 0.0310(15) 0.0246(13) -0.0042(12) -0.0001(10) -0.0023(11)
C1 0.0178(11) 0.0188(12) 0.0172(11) 0.0020(9) 0.0063(9) -0.0019(9)
C2 0.0170(11) 0.0267(14) 0.0173(11) -0.0001(10) 0.0068(9) -0.0028(9)
C3 0.0159(11) 0.0268(13) 0.0211(12) -0.0073(11) 0.0063(9) -0.0010(9)
C4 0.0179(11) 0.0156(12) 0.0228(12) -0.0007(10) 0.0064(9) 0.0007(9)
C5 0.0177(11) 0.0243(13) 0.0185(11) -0.0037(10) 0.0071(9) -0.0006(9)
C6 0.0223(12) 0.0246(14) 0.0270(13) -0.0023(11) 0.0071(10) 0.0046(10)
C7 0.0149(11) 0.0423(15) 0.0260(13) -0.0064(13) 0.0033(9) 0.0039(11)
C8 0.0177(12) 0.0406(17) 0.0241(13) -0.0056(12) 0.0077(10) -0.0085(11)
C9 0.0235(12) 0.0287(14) 0.0197(12) -0.0012(10) 0.0097(10) -0.0053(10)
C10 0.0181(11) 0.0260(13) 0.0155(11) -0.0003(10) 0.0069(9) -0.0008(9)
C11 0.0154(11) 0.0186(12) 0.0185(12) 0.0001(9) 0.0062(9) -0.0035(8)
C12 0.0187(12) 0.0236(13) 0.0222(13) -0.0011(10) 0.0066(10) 0.0001(9)
C13 0.0290(14) 0.0254(14) 0.0267(14) -0.0083(11) 0.0110(11) -0.0056(10)
C14 0.0247(13) 0.0158(12) 0.0423(16) -0.0064(11) 0.0143(12) -0.0008(10)
C15 0.0208(12) 0.0191(12) 0.0332(15) 0.0042(10) 0.0062(10) 0.0026(9)
C16 0.0185(11) 0.0218(12) 0.0207(12) 0.0013(10) 0.0060(9) -0.0030(9)
C21 0.0147(11) 0.0178(12) 0.0176(11) -0.0007(9) 0.0070(9) 0.0007(8)
C22 0.0204(12) 0.0240(13) 0.0236(13) -0.0009(10) 0.0080(10) -0.0030(10)
C23 0.0306(14) 0.0256(14) 0.0206(13) 0.0024(10) 0.0102(11) 0.0008(10)
C24 0.0356(15) 0.0193(13) 0.0320(15) 0.0002(11) 0.0193(12) -0.0037(10)
C25 0.0283(14) 0.0217(13) 0.0314(15) -0.0068(11) 0.0088(11) -0.0092(10)
C26 0.0223(12) 0.0227(13) 0.0217(13) -0.0012(10) 0.0044(10) -0.0015(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are
taken
into account individually in the estimation of esds in distances,
angles
and torsion angles; correlations between esds in cell parameters are
only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P 2.2879(6) . ?
Pd C01 2.075(2) . ?
Pd C02 2.069(2) . ?
Pd C2 2.239(2) . ?
Pd C3 2.267(2) . ?
P N 1.7327(18) . ?
P C11 1.815(2) . ?
P C21 1.808(2) . ?
N C1 1.512(3) . ?
N C4 1.513(3) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9799 . ?
C01 H01C 0.9801 . ?
C02 H02A 0.9820 . ?
C02 H02B 0.9819 . ?
C02 H02C 0.9819 . ?
C1 H1 0.95(2) . ?
C1 C2 1.545(3) . ?
C1 C10 1.523(3) . ?
C2 H2 0.93(2) . ?
C2 C3 1.360(3) . ?
C3 H3 0.93(2) . ?
C3 C4 1.550(3) . ?
C4 H4 0.95(2) . ?
C4 C5 1.533(3) . ?
C5 C6 1.373(3) . ?
C5 C10 1.398(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.402(3) . ?
C21 C26 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?

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
C01 Pd P 173.04(8) . . ?
C01 Pd C2 92.04(10) . . ?
C01 Pd C3 92.77(10) . . ?
C02 Pd P 101.12(7) . . ?
C02 Pd C01 85.83(10) . . ?
C02 Pd C2 161.76(10) . . ?
C02 Pd C3 162.96(10) . . ?
C2 Pd P 81.22(6) . . ?
C2 Pd C3 35.13(9) . . ?
C3 Pd P 80.73(6) . . ?
N P Pd 100.32(6) . . ?
N P C11 101.49(10) . . ?
N P C21 102.56(9) . . ?
C11 P Pd 123.78(8) . . ?
C21 P Pd 119.92(8) . . ?
C21 P C11 104.68(10) . . ?
C1 N P 110.25(13) . . ?
C1 N C4 93.91(16) . . ?
C4 N P 110.38(14) . . ?
Pd C01 H01A 109.5 . . ?
Pd C01 H01B 109.5 . . ?
Pd C01 H01C 109.5 . . ?
H01A C01 H01B 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
Pd C02 H02A 109.6 . . ?
Pd C02 H02B 109.6 . . ?
Pd C02 H02C 109.6 . . ?
H02A C02 H02B 109.3 . . ?
H02A C02 H02C 109.3 . . ?
H02B C02 H02C 109.4 . . ?
N C1 H1 112.3(15) . . ?
N C1 C2 102.30(18) . . ?
N C1 C10 98.36(17) . . ?
C2 C1 H1 116.2(15) . . ?
C10 C1 H1 120.3(14) . . ?
C10 C1 C2 104.58(18) . . ?
Pd C2 H2 103.4(15) . . ?
C1 C2 Pd 112.81(14) . . ?
C1 C2 H2 122.6(15) . . ?
C3 C2 Pd 73.55(14) . . ?
C3 C2 C1 106.02(19) . . ?
C3 C2 H2 126.6(16) . . ?
Pd C3 H3 106.1(15) . . ?
C2 C3 Pd 71.31(14) . . ?
C2 C3 H3 129.0(16) . . ?
C2 C3 C4 105.9(2) . . ?
C4 C3 Pd 113.15(14) . . ?
C4 C3 H3 120.1(15) . . ?
N C4 C3 102.16(18) . . ?
N C4 H4 113.9(15) . . ?
N C4 C5 97.66(17) . . ?
C3 C4 H4 116.1(15) . . ?
C5 C4 C3 104.66(18) . . ?
C5 C4 H4 119.5(14) . . ?
C6 C5 C4 133.2(2) . . ?
C6 C5 C10 121.4(2) . . ?
C10 C5 C4 105.47(19) . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(2) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.0 . . ?
C5 C10 C1 105.38(19) . . ?
C9 C10 C1 133.6(2) . . ?
C9 C10 C5 121.0(2) . . ?
C12 C11 P 122.48(17) . . ?
C16 C11 P 118.35(17) . . ?
C16 C11 C12 119.2(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C22 C21 P 122.67(17) . . ?
C26 C21 P 118.26(17) . . ?
C26 C21 C22 119.1(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.9 . . ?


data_4
_database_code_depnum_ccdc_archive 'CCDC 894608'

_audit_creation_date             2012-06-28
_audit_creation_method           
;
Olex2 1.1-beta (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C44 H36 N2 P2 Pd'
_chemical_formula_sum            'C44 H36 N2 P2 Pd'
_chemical_formula_weight         761.09
_chemical_melting_point          ?

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.9327(6)
_cell_length_b                   12.2787(6)
_cell_length_c                   13.2937(6)
_cell_angle_alpha                70.057(7)
_cell_angle_beta                 74.120(7)
_cell_angle_gamma                81.517(7)
_cell_volume                     1757.92(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    120
_cell_measurement_theta_max      34.325
_cell_measurement_theta_min      2.328
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8887
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   'XPREP 2012/1, R(int)=0.044 before correction'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0400
0.00 1.00 1.00 0.0400
1.00 0.00 1.00 0.0700
-4.00 0.00 -1.00 0.0800
0.00 -1.00 1.00 0.0900
2.00 2.00 -7.00 0.0900

_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space
by
a combination of 4 sets of \w scans each set at different \f and/or
2\q angles and each scan (10 s exposure) covering -0.3\% in \w.
The crystal to detector distance was 4.84 cm.
;
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40908
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         1.68
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                11656
_reflns_number_total             14631
_reflns_threshold_expression     I>2\s(I)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
;
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         14631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR
and
goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and
is
not relevant to the choice of reflections for refinement.
H(1), H(2), H(3), H(4), H(11), H(12), H(13) and H(14) - refxyz,
other
H atoms - constr.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pd Pd 0.303403(9) 0.634383(9) 0.269917(9) 0.01493(3) Uani 1 1 d . . .
P1 P 0.15263(3) 0.67315(3) 0.17838(3) 0.01431(7) Uani 1 1 d . . .
P2 P 0.48949(3) 0.70554(3) 0.19857(3) 0.01441(7) Uani 1 1 d . . .
N1 N 0.04424(10) 0.71979(10) 0.27591(10) 0.0142(2) Uani 1 1 d . . .
N2 N 0.56963(10) 0.57329(10) 0.23530(10) 0.0149(2) Uani 1 1 d . . .
C1 C 0.03480(12) 0.63590(12) 0.39022(12) 0.0146(2) Uani 1 1 d . . .
H1 H 0.0114(16) 0.5672(17) 0.3982(15) 0.018 Uiso 1 1 d . . .
C2 C 0.15623(12) 0.63678(13) 0.41030(12) 0.0157(3) Uani 1 1 d . . .
H2 H 0.1766(16) 0.5846(16) 0.4755(16) 0.019 Uiso 1 1 d . . .
C3 C 0.19024(12) 0.75092(13) 0.35357(12) 0.0159(3) Uani 1 1 d . . .
H3 H 0.2358(17) 0.7934(16) 0.3766(16) 0.019 Uiso 1 1 d . . .
C4 C 0.08803(12) 0.81464(12) 0.30041(12) 0.0155(3) Uani 1 1 d . . .
H4 H 0.1043(16) 0.8824(17) 0.2386(16) 0.019 Uiso 1 1 d . . .
C5 C -0.01177(12) 0.82433(12) 0.39730(12) 0.0158(3) Uani 1 1 d . . .
C6 C -0.06340(14) 0.91513(13) 0.43533(13) 0.0199(3) Uani 1 1 d . . .
H6 H -0.0413 0.9923 0.3959 0.024 Uiso 1 1 calc R . .
C7 C -0.15012(15) 0.88975(15) 0.53461(14) 0.0254(3) Uani 1 1 d . . .
H7 H -0.1874 0.9508 0.5628 0.030 Uiso 1 1 calc R . .
C8 C -0.18198(15) 0.77698(15) 0.59195(14) 0.0249(3) Uani 1 1 d . . .
H8 H -0.2407 0.7621 0.6589 0.030 Uiso 1 1 calc R . .
C9 C -0.12928(13) 0.68421(13) 0.55316(13) 0.0191(3) Uani 1 1 d . . .
H9 H -0.1507 0.6068 0.5928 0.023 Uiso 1 1 calc R . .
C10 C -0.04508(12) 0.71015(12) 0.45503(12) 0.0158(3) Uani 1 1 d . . .
C11 C 0.53353(12) 0.48534(13) 0.19593(13) 0.0166(3) Uani 1 1 d . . .
H11 H 0.5486(16) 0.5075(16) 0.1164(16) 0.020 Uiso 1 1 d . . .
C12 C 0.40415(12) 0.47059(13) 0.26051(13) 0.0172(3) Uani 1 1 d . . .
H12 H 0.3563(17) 0.4200(17) 0.2542(16) 0.021 Uiso 1 1 d . . .
C13 C 0.39917(12) 0.48440(12) 0.36203(13) 0.0168(3) Uani 1 1 d . . .
H13 H 0.3486(17) 0.4460(17) 0.4330(16) 0.020 Uiso 1 1 d . . .
C14 C 0.52495(12) 0.50797(13) 0.35562(12) 0.0157(3) Uani 1 1 d . . .
H14 H 0.5355(16) 0.5492(17) 0.4012(16) 0.019 Uiso 1 1 d . . .
C15 C 0.59593(12) 0.39419(13) 0.35786(12) 0.0168(3) Uani 1 1 d . . .
C16 C 0.64812(14) 0.31390(13) 0.43498(13) 0.0203(3) Uani 1 1 d . . .
H16 H 0.6431 0.3237 0.5040 0.024 Uiso 1 1 calc R . .
C17 C 0.70930(15) 0.21662(14) 0.40795(15) 0.0256(3) Uani 1 1 d . . .
H17 H 0.7467 0.1600 0.4594 0.031 Uiso 1 1 calc R . .
C18 C 0.71592(15) 0.20199(14) 0.30801(15) 0.0254(3) Uani 1 1 d . . .
H18 H 0.7578 0.1355 0.2918 0.030 Uiso 1 1 calc R . .
C19 C 0.66166(14) 0.28401(14) 0.22983(14) 0.0210(3) Uani 1 1 d . . .
H19 H 0.6659 0.2738 0.1612 0.025 Uiso 1 1 calc R . .
C20 C 0.60198(13) 0.37990(13) 0.25593(13) 0.0176(3) Uani 1 1 d . . .
C21 C 0.08041(13) 0.55883(13) 0.16695(13) 0.0180(3) Uani 1 1 d . . .
C22 C -0.03932(15) 0.54623(16) 0.20414(15) 0.0255(3) Uani 1 1 d . . .
H22 H -0.0880 0.5991 0.2377 0.031 Uiso 1 1 calc R . .
C23 C -0.08799(18) 0.45654(18) 0.19238(17) 0.0341(4) Uani 1 1 d . . .
H23 H -0.1697 0.4478 0.2185 0.041 Uiso 1 1 calc R . .
C24 C -0.0182(2) 0.38033(18) 0.14296(19) 0.0396(5) Uani 1 1 d . . .
H24 H -0.0521 0.3195 0.1346 0.047 Uiso 1 1 calc R . .
C25 C 0.10074(19) 0.39149(17) 0.10534(18) 0.0352(4) Uani 1 1 d . . .
H25 H 0.1484 0.3389 0.0708 0.042 Uiso 1 1 calc R . .
C26 C 0.15078(16) 0.48007(15) 0.11812(15) 0.0263(3) Uani 1 1 d . . .
H26 H 0.2328 0.4869 0.0936 0.032 Uiso 1 1 calc R . .
C31 C 0.14030(13) 0.79377(13) 0.05415(12) 0.0162(3) Uani 1 1 d . . .
C32 C 0.23457(14) 0.86299(14) -0.00208(13) 0.0209(3) Uani 1 1 d . . .
H32 H 0.3027 0.8480 0.0255 0.025 Uiso 1 1 calc R . .
C33 C 0.22978(15) 0.95426(14) -0.09873(14) 0.0240(3) Uani 1 1 d . . .
H33 H 0.2952 1.0000 -0.1375 0.029 Uiso 1 1 calc R . .
C34 C 0.13051(16) 0.97807(15) -0.13793(14) 0.0266(3) Uani 1 1 d . . .
H34 H 0.1268 1.0410 -0.2030 0.032 Uiso 1 1 calc R . .
C35 C 0.03572(16) 0.90987(16) -0.08202(15) 0.0294(4) Uani 1 1 d . . .
H35 H -0.0328 0.9265 -0.1091 0.035 Uiso 1 1 calc R . .
C36 C 0.04024(14) 0.81754(15) 0.01316(14) 0.0236(3) Uani 1 1 d . . .
H36 H -0.0246 0.7706 0.0503 0.028 Uiso 1 1 calc R . .
C41 C 0.56521(12) 0.76598(13) 0.05378(12) 0.0172(3) Uani 1 1 d . . .
C42 C 0.52731(14) 0.74076(14) -0.02601(13) 0.0214(3) Uani 1 1 d . . .
H42 H 0.4647 0.6915 -0.0040 0.026 Uiso 1 1 calc R . .
C43 C 0.58045(15) 0.78719(15) -0.13732(14) 0.0255(3) Uani 1 1 d . . .
H43 H 0.5557 0.7678 -0.1909 0.031 Uiso 1 1 calc R . .
C44 C 0.66951(15) 0.86180(15) -0.16992(14) 0.0266(3) Uani 1 1 d . . .
H44 H 0.7052 0.8945 -0.2460 0.032 Uiso 1 1 calc R . .
C45 C 0.70636(16) 0.88853(16) -0.09162(15) 0.0297(4) Uani 1 1 d . . .
H45 H 0.7667 0.9405 -0.1142 0.036 Uiso 1 1 calc R . .
C46 C 0.65585(15) 0.83987(16) 0.01986(14) 0.0254(3) Uani 1 1 d . . .
H46 H 0.6832 0.8571 0.0732 0.030 Uiso 1 1 calc R . .
C51 C 0.54264(13) 0.78485(13) 0.26794(12) 0.0171(3) Uani 1 1 d . . .
C52 C 0.47406(14) 0.88027(14) 0.28897(14) 0.0216(3) Uani 1 1 d . . .
H52 H 0.4043 0.9039 0.2639 0.026 Uiso 1 1 calc R . .
C53 C 0.50677(16) 0.94156(15) 0.34662(15) 0.0275(3) Uani 1 1 d . . .
H53 H 0.4602 1.0075 0.3594 0.033 Uiso 1 1 calc R . .
C54 C 0.60737(17) 0.90603(16) 0.38517(15) 0.0286(4) Uani 1 1 d . . .
H54 H 0.6284 0.9461 0.4265 0.034 Uiso 1 1 calc R . .
C55 C 0.67703(16) 0.81240(15) 0.36353(15) 0.0274(4) Uani 1 1 d . . .
H55 H 0.7466 0.7892 0.3889 0.033 Uiso 1 1 calc R . .
C56 C 0.64574(14) 0.75159(14) 0.30452(14) 0.0222(3) Uani 1 1 d . . .
H56 H 0.6944 0.6877 0.2893 0.027 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.01153(5) 0.01630(5) 0.01576(6) -0.00321(4) -0.00372(4) -0.00087(3)
P1 0.01221(15) 0.01563(16) 0.01478(17) -0.00415(13) -0.00344(12) -0.00109(12)
P2 0.01235(15) 0.01525(16) 0.01486(16) -0.00309(13) -0.00373(12) -0.00169(12)
N1 0.0128(5) 0.0148(5) 0.0150(5) -0.0043(4) -0.0034(4) -0.0018(4)
N2 0.0141(5) 0.0154(5) 0.0154(6) -0.0047(4) -0.0042(4) -0.0006(4)
C1 0.0136(6) 0.0136(6) 0.0149(6) -0.0024(5) -0.0030(5) -0.0019(4)
C2 0.0132(6) 0.0171(6) 0.0145(6) -0.0029(5) -0.0031(5) 0.0007(5)
C3 0.0137(6) 0.0179(6) 0.0170(6) -0.0056(5) -0.0045(5) -0.0016(5)
C4 0.0149(6) 0.0150(6) 0.0164(6) -0.0041(5) -0.0041(5) -0.0020(5)
C5 0.0157(6) 0.0163(6) 0.0152(6) -0.0040(5) -0.0043(5) -0.0010(5)
C6 0.0225(7) 0.0166(6) 0.0201(7) -0.0056(5) -0.0038(6) -0.0018(5)
C7 0.0288(8) 0.0210(7) 0.0241(8) -0.0101(6) -0.0003(6) 0.0011(6)
C8 0.0239(7) 0.0245(8) 0.0208(8) -0.0073(6) 0.0036(6) -0.0013(6)
C9 0.0193(6) 0.0183(7) 0.0175(7) -0.0046(5) -0.0021(5) -0.0012(5)
C10 0.0138(6) 0.0161(6) 0.0173(6) -0.0042(5) -0.0051(5) 0.0003(5)
C11 0.0163(6) 0.0172(6) 0.0176(7) -0.0065(5) -0.0053(5) 0.0000(5)
C12 0.0141(6) 0.0156(6) 0.0215(7) -0.0043(5) -0.0061(5) -0.0006(5)
C13 0.0140(6) 0.0153(6) 0.0178(7) -0.0017(5) -0.0033(5) -0.0006(5)
C14 0.0152(6) 0.0167(6) 0.0147(6) -0.0038(5) -0.0048(5) 0.0004(5)
C15 0.0154(6) 0.0154(6) 0.0189(7) -0.0042(5) -0.0044(5) -0.0013(5)
C16 0.0208(7) 0.0189(7) 0.0204(7) -0.0052(6) -0.0067(6) 0.0019(5)
C17 0.0271(8) 0.0203(7) 0.0275(8) -0.0050(6) -0.0102(7) 0.0056(6)
C18 0.0255(8) 0.0178(7) 0.0330(9) -0.0090(6) -0.0094(7) 0.0050(6)
C19 0.0212(7) 0.0201(7) 0.0246(8) -0.0106(6) -0.0062(6) -0.0004(5)
C20 0.0156(6) 0.0172(6) 0.0204(7) -0.0058(5) -0.0052(5) -0.0007(5)
C21 0.0187(6) 0.0172(6) 0.0187(7) -0.0050(5) -0.0060(5) -0.0021(5)
C22 0.0209(7) 0.0308(9) 0.0290(9) -0.0145(7) -0.0025(6) -0.0086(6)
C23 0.0324(9) 0.0389(10) 0.0362(10) -0.0150(8) -0.0041(8) -0.0181(8)
C24 0.0537(13) 0.0315(10) 0.0424(12) -0.0157(9) -0.0134(10) -0.0168(9)
C25 0.0455(11) 0.0248(9) 0.0431(11) -0.0192(8) -0.0145(9) 0.0020(8)
C26 0.0268(8) 0.0250(8) 0.0308(9) -0.0125(7) -0.0108(7) 0.0032(6)
C31 0.0172(6) 0.0174(6) 0.0147(6) -0.0063(5) -0.0034(5) -0.0009(5)
C32 0.0189(7) 0.0226(7) 0.0199(7) -0.0050(6) -0.0040(5) -0.0028(5)
C33 0.0288(8) 0.0224(7) 0.0188(7) -0.0049(6) -0.0020(6) -0.0067(6)
C34 0.0372(9) 0.0219(8) 0.0176(7) -0.0017(6) -0.0083(7) -0.0002(7)
C35 0.0310(9) 0.0283(9) 0.0278(9) -0.0022(7) -0.0153(7) 0.0007(7)
C36 0.0211(7) 0.0247(8) 0.0233(8) -0.0019(6) -0.0093(6) -0.0024(6)
C41 0.0156(6) 0.0176(6) 0.0161(6) -0.0031(5) -0.0030(5) -0.0006(5)
C42 0.0217(7) 0.0230(7) 0.0196(7) -0.0052(6) -0.0058(6) -0.0040(6)
C43 0.0302(8) 0.0277(8) 0.0187(7) -0.0078(6) -0.0056(6) -0.0016(6)
C44 0.0288(8) 0.0254(8) 0.0189(7) -0.0045(6) 0.0018(6) -0.0016(6)
C45 0.0288(8) 0.0311(9) 0.0254(9) -0.0061(7) 0.0021(7) -0.0128(7)
C46 0.0259(8) 0.0302(8) 0.0203(8) -0.0071(6) -0.0026(6) -0.0101(6)
C51 0.0176(6) 0.0166(6) 0.0160(6) -0.0024(5) -0.0044(5) -0.0035(5)
C52 0.0203(7) 0.0197(7) 0.0238(8) -0.0063(6) -0.0033(6) -0.0030(5)
C53 0.0312(9) 0.0246(8) 0.0286(9) -0.0122(7) -0.0032(7) -0.0057(7)
C54 0.0411(10) 0.0268(8) 0.0223(8) -0.0067(7) -0.0099(7) -0.0138(7)
C55 0.0306(9) 0.0266(8) 0.0269(9) -0.0015(7) -0.0154(7) -0.0086(7)
C56 0.0217(7) 0.0217(7) 0.0243(8) -0.0042(6) -0.0099(6) -0.0039(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are
taken
into account individually in the estimation of esds in distances,
angles
and torsion angles; correlations between esds in cell parameters are
only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P1 2.3440(4) . ?
Pd P2 2.3341(4) . ?
Pd C2 2.1901(14) . ?
Pd C3 2.1912(15) . ?
Pd C12 2.2095(15) . ?
Pd C13 2.1916(14) . ?
P1 N1 1.7470(13) . ?
P1 C21 1.8193(15) . ?
P1 C31 1.8283(15) . ?
P2 N2 1.7454(13) . ?
P2 C41 1.8285(15) . ?
P2 C51 1.8210(16) . ?
N1 C1 1.5019(18) . ?
N1 C4 1.5056(18) . ?
N2 C11 1.5073(19) . ?
N2 C14 1.5067(19) . ?
C1 H1 0.891(19) . ?
C1 C2 1.546(2) . ?
C1 C10 1.520(2) . ?
C2 H2 0.955(19) . ?
C2 C3 1.406(2) . ?
C3 H3 0.971(19) . ?
C3 C4 1.553(2) . ?
C4 H4 0.949(19) . ?
C4 C5 1.521(2) . ?
C5 C6 1.375(2) . ?
C5 C10 1.406(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(2) . ?
C11 H11 0.968(19) . ?
C11 C12 1.551(2) . ?
C11 C20 1.523(2) . ?
C12 H12 0.940(19) . ?
C12 C13 1.401(2) . ?
C13 H13 0.97(2) . ?
C13 C14 1.544(2) . ?
C14 H14 0.954(19) . ?
C14 C15 1.519(2) . ?
C15 C16 1.375(2) . ?
C15 C20 1.406(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.391(2) . ?
C31 C36 1.397(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C36 H36 0.9500 . ?
C41 C42 1.398(2) . ?
C41 C46 1.393(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(2) . ?
C46 H46 0.9500 . ?
C51 C52 1.391(2) . ?
C51 C56 1.400(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(2) . ?
C56 H56 0.9500 . ?

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
P2 Pd P1 126.964(14) . . ?
C2 Pd P1 81.84(4) . . ?
C2 Pd P2 136.77(4) . . ?
C2 Pd C3 37.44(5) . . ?
C2 Pd C12 120.90(6) . . ?
C2 Pd C13 95.48(5) . . ?
C3 Pd P1 81.36(4) . . ?
C3 Pd P2 108.39(4) . . ?
C3 Pd C12 155.29(6) . . ?
C3 Pd C13 120.18(6) . . ?
C12 Pd P1 111.21(4) . . ?
C12 Pd P2 81.61(4) . . ?
C13 Pd P1 138.94(4) . . ?
C13 Pd P2 81.92(4) . . ?
C13 Pd C12 37.12(6) . . ?
N1 P1 Pd 97.64(4) . . ?
N1 P1 C21 100.77(6) . . ?
N1 P1 C31 99.61(6) . . ?
C21 P1 Pd 122.62(5) . . ?
C21 P1 C31 103.02(7) . . ?
C31 P1 Pd 126.60(5) . . ?
N2 P2 Pd 97.79(4) . . ?
N2 P2 C41 100.58(6) . . ?
N2 P2 C51 100.18(6) . . ?
C41 P2 Pd 127.91(5) . . ?
C51 P2 Pd 120.24(5) . . ?
C51 P2 C41 103.76(7) . . ?
C1 N1 P1 111.85(9) . . ?
C1 N1 C4 94.20(11) . . ?
C4 N1 P1 109.64(9) . . ?
C11 N2 P2 111.23(9) . . ?
C14 N2 P2 110.39(9) . . ?
C14 N2 C11 94.13(11) . . ?
N1 C1 H1 113.0(12) . . ?
N1 C1 C2 102.87(11) . . ?
N1 C1 C10 98.92(11) . . ?
C2 C1 H1 116.8(12) . . ?
C10 C1 H1 118.2(12) . . ?
C10 C1 C2 104.54(12) . . ?
Pd C2 H2 108.0(11) . . ?
C1 C2 Pd 114.83(10) . . ?
C1 C2 H2 120.4(11) . . ?
C3 C2 Pd 71.32(8) . . ?
C3 C2 C1 104.86(12) . . ?
C3 C2 H2 127.5(11) . . ?
Pd C3 H3 111.0(11) . . ?
C2 C3 Pd 71.24(8) . . ?
C2 C3 H3 125.7(11) . . ?
C2 C3 C4 104.95(12) . . ?
C4 C3 Pd 114.46(10) . . ?
C4 C3 H3 119.9(11) . . ?
N1 C4 C3 102.58(11) . . ?
N1 C4 H4 113.4(12) . . ?
N1 C4 C5 98.62(11) . . ?
C3 C4 H4 117.7(12) . . ?
C5 C4 C3 104.51(12) . . ?
C5 C4 H4 117.4(12) . . ?
C6 C5 C4 133.49(13) . . ?
C6 C5 C10 121.26(14) . . ?
C10 C5 C4 105.16(12) . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.68(14) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.96(15) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.38(15) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.23(14) . . ?
C10 C9 H9 121.4 . . ?
C5 C10 C1 105.24(12) . . ?
C9 C10 C1 133.15(13) . . ?
C9 C10 C5 121.47(14) . . ?
N2 C11 H11 113.2(11) . . ?
N2 C11 C12 102.47(11) . . ?
N2 C11 C20 97.69(11) . . ?
C12 C11 H11 116.4(11) . . ?
C20 C11 H11 118.6(11) . . ?
C20 C11 C12 105.78(12) . . ?
Pd C12 H12 109.9(12) . . ?
C11 C12 Pd 114.47(10) . . ?
C11 C12 H12 123.4(12) . . ?
C13 C12 Pd 70.74(8) . . ?
C13 C12 C11 105.07(12) . . ?
C13 C12 H12 121.7(12) . . ?
Pd C13 H13 109.8(11) . . ?
C12 C13 Pd 72.13(8) . . ?
C12 C13 H13 126.9(11) . . ?
C12 C13 C14 105.10(12) . . ?
C14 C13 Pd 113.87(9) . . ?
C14 C13 H13 119.7(11) . . ?
N2 C14 C13 102.87(11) . . ?
N2 C14 H14 111.2(11) . . ?
N2 C14 C15 98.10(11) . . ?
C13 C14 H14 118.0(11) . . ?
C15 C14 C13 105.52(12) . . ?
C15 C14 H14 118.4(12) . . ?
C16 C15 C14 133.15(14) . . ?
C16 C15 C20 121.66(14) . . ?
C20 C15 C14 105.19(12) . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.54(15) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.21(15) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.96(15) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.97(15) . . ?
C20 C19 H19 121.0 . . ?
C15 C20 C11 105.33(12) . . ?
C19 C20 C11 134.01(15) . . ?
C19 C20 C15 120.66(14) . . ?
C22 C21 P1 123.65(12) . . ?
C22 C21 C26 119.18(15) . . ?
C26 C21 P1 117.17(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.23(17) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.16(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.49(17) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.87(18) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.06(17) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P1 118.68(11) . . ?
C32 C31 C36 119.08(14) . . ?
C36 C31 P1 122.23(12) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.50(15) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.13(15) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.78(15) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.60(16) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.90(15) . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P2 118.60(11) . . ?
C46 C41 P2 122.47(12) . . ?
C46 C41 C42 118.89(14) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.56(15) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.88(16) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.90(16) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.47(16) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.26(16) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 P2 117.64(12) . . ?
C52 C51 C56 119.07(15) . . ?
C56 C51 P2 123.24(12) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.62(16) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.89(17) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.02(16) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.41(16) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 119.95(16) . . ?
C55 C56 H56 120.0 . . ?

#===END