# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Leung, Pak-Hing'
_publ_contact_author_email       PAKHING@ntu.edu.sg

_publ_section_title              
;
Palladium (II)-Catalyzed Asymmetric Hydrophosphination of
Enones: Efficient Access to Chiral Tertiary Phosphines
;
loop_
_publ_author_name
P.-H.Leung
Y.Huang
S.Pullarkat
Y.Li

data_leung466s
_database_code_depnum_ccdc_archive 'CCDC 772613'
#TrackingRef 'Major prod (S).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H39 Cl N O P Pd, C6 H6'
_chemical_formula_sum            'C47 H45 Cl N O P Pd'
_chemical_formula_weight         812.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.9358(3)
_cell_length_b                   10.0903(3)
_cell_length_c                   17.0594(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1340(10)
_cell_angle_gamma                90.00
_cell_volume                     1983.31(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.88

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34075
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         33.07
_reflns_number_total             12613
_reflns_number_gt                11050
_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, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0641P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(16)
_refine_ls_number_reflns         12613
_refine_ls_number_parameters     472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.600191(13) 0.74999(2) 0.868777(9) 0.01155(4) Uani 1 1 d . . .
C1 C 0.7399(2) 0.6881(3) 0.83416(15) 0.0134(5) Uani 1 1 d . . .
C2 C 0.7429(2) 0.6284(3) 0.75938(16) 0.0162(5) Uani 1 1 d . . .
H2 H 0.6725 0.6125 0.7191 0.019 Uiso 1 1 calc R . .
C3 C 0.8470(2) 0.5935(3) 0.74489(16) 0.0184(5) Uani 1 1 d . . .
H3 H 0.8476 0.5515 0.6951 0.022 Uiso 1 1 calc R . .
C4 C 0.9524(2) 0.6189(3) 0.80236(17) 0.0169(5) Uani 1 1 d . . .
C5 C 1.0612(2) 0.5958(3) 0.78481(19) 0.0222(6) Uani 1 1 d . . .
H5 H 1.0629 0.5579 0.7342 0.027 Uiso 1 1 calc R . .
C6 C 1.1629(2) 0.6274(3) 0.8397(2) 0.0245(6) Uani 1 1 d . . .
H6 H 1.2347 0.6137 0.8267 0.029 Uiso 1 1 calc R . .
C7 C 1.1613(2) 0.6802(3) 0.91527(19) 0.0245(6) Uani 1 1 d . . .
H7 H 1.2325 0.7027 0.9530 0.029 Uiso 1 1 calc R . .
C8 C 1.0595(2) 0.6998(3) 0.93583(17) 0.0198(6) Uani 1 1 d . . .
H8 H 1.0608 0.7335 0.9881 0.024 Uiso 1 1 calc R . .
C9 C 0.9511(2) 0.6703(3) 0.87955(16) 0.0153(5) Uani 1 1 d . . .
C10 C 0.8422(2) 0.6995(3) 0.89464(15) 0.0136(5) Uani 1 1 d . . .
C11 C 0.83386(17) 0.7460(4) 0.97734(13) 0.0163(4) Uani 1 1 d . . .
H11 H 0.8938 0.6985 1.0200 0.020 Uiso 1 1 calc R . .
C12 C 0.8545(3) 0.8938(3) 0.98801(19) 0.0245(6) Uani 1 1 d . . .
H12A H 0.7914 0.9416 0.9504 0.037 Uiso 1 1 calc R . .
H12B H 0.9285 0.9165 0.9766 0.037 Uiso 1 1 calc R . .
H12C H 0.8570 0.9188 1.0440 0.037 Uiso 1 1 calc R . .
C13 C 0.7144(2) 0.5607(3) 0.99856(17) 0.0220(6) Uani 1 1 d . . .
H13A H 0.7688 0.5393 1.0508 0.033 Uiso 1 1 calc R . .
H13B H 0.7377 0.5141 0.9549 0.033 Uiso 1 1 calc R . .
H13C H 0.6360 0.5329 0.9993 0.033 Uiso 1 1 calc R . .
C14 C 0.6876(2) 0.7721(4) 1.05467(14) 0.0249(8) Uani 1 1 d . . .
H14A H 0.6189 0.7305 1.0655 0.037 Uiso 1 1 calc R . .
H14B H 0.6719 0.8662 1.0423 0.037 Uiso 1 1 calc R . .
H14C H 0.7535 0.7634 1.1026 0.037 Uiso 1 1 calc R . .
C15 C 0.4031(2) 0.9611(3) 0.72885(18) 0.0138(6) Uani 1 1 d . . .
H15 H 0.3723 0.9725 0.6688 0.017 Uiso 1 1 calc R . .
C16 C 0.2958(2) 0.9584(3) 0.76341(15) 0.0148(5) Uani 1 1 d . . .
H16A H 0.2542 0.8733 0.7489 0.018 Uiso 1 1 calc R . .
H16B H 0.3214 0.9641 0.8234 0.018 Uiso 1 1 calc R . .
C17 C 0.2139(2) 1.0720(3) 0.73081(15) 0.0142(5) Uani 1 1 d . . .
C18 C 0.1074(2) 1.0867(3) 0.76099(15) 0.0142(5) Uani 1 1 d . . .
C19 C 0.0533(2) 0.9789(3) 0.78693(17) 0.0195(5) Uani 1 1 d . . .
H19 H 0.0850 0.8925 0.7874 0.023 Uiso 1 1 calc R . .
C20 C -0.0471(2) 0.9985(3) 0.81200(19) 0.0244(6) Uani 1 1 d . . .
H20 H -0.0856 0.9247 0.8278 0.029 Uiso 1 1 calc R . .
C21 C -0.0915(2) 1.1245(3) 0.81420(18) 0.0226(6) Uani 1 1 d . . .
H21 H -0.1591 1.1372 0.8328 0.027 Uiso 1 1 calc R . .
C22 C -0.0378(2) 1.2320(3) 0.78946(16) 0.0208(6) Uani 1 1 d . . .
H22 H -0.0683 1.3186 0.7910 0.025 Uiso 1 1 calc R . .
C23 C 0.0608(2) 1.2130(3) 0.76230(16) 0.0179(6) Uani 1 1 d . . .
H23 H 0.0970 1.2868 0.7444 0.021 Uiso 1 1 calc R . .
C24 C 0.4830(2) 1.0784(3) 0.75774(15) 0.0146(5) Uani 1 1 d . . .
C25 C 0.5164(2) 1.1591(3) 0.70150(16) 0.0181(5) Uani 1 1 d . . .
H25 H 0.4890 1.1400 0.6452 0.022 Uiso 1 1 calc R . .
C26 C 0.5891(2) 1.2669(4) 0.72643(16) 0.0207(6) Uani 1 1 d . . .
H26 H 0.6114 1.3205 0.6872 0.025 Uiso 1 1 calc R . .
C27 C 0.6295(2) 1.2969(3) 0.80831(19) 0.0216(6) Uani 1 1 d . . .
H27 H 0.6794 1.3706 0.8255 0.026 Uiso 1 1 calc R . .
C28 C 0.5962(2) 1.2180(3) 0.86463(17) 0.0218(7) Uani 1 1 d . . .
H28 H 0.6224 1.2388 0.9208 0.026 Uiso 1 1 calc R . .
C29 C 0.5246(2) 1.1084(3) 0.83989(16) 0.0176(5) Uani 1 1 d . . .
H29 H 0.5040 1.0538 0.8793 0.021 Uiso 1 1 calc R . .
C30 C 0.5665(2) 0.8355(3) 0.66439(15) 0.0163(5) Uani 1 1 d . . .
C31 C 0.6687(2) 0.9094(3) 0.68528(17) 0.0194(6) Uani 1 1 d . . .
H31 H 0.6996 0.9370 0.7399 0.023 Uiso 1 1 calc R . .
C32 C 0.7256(3) 0.9428(4) 0.62690(19) 0.0283(7) Uani 1 1 d . . .
H32 H 0.7945 0.9944 0.6413 0.034 Uiso 1 1 calc R . .
C33 C 0.6819(3) 0.9009(4) 0.5479(2) 0.0394(9) Uani 1 1 d . . .
H33 H 0.7206 0.9243 0.5078 0.047 Uiso 1 1 calc R . .
C34 C 0.5820(3) 0.8250(5) 0.5267(2) 0.0413(10) Uani 1 1 d . . .
H34 H 0.5531 0.7955 0.4722 0.050 Uiso 1 1 calc R . .
C35 C 0.5237(3) 0.7916(3) 0.58486(17) 0.0267(7) Uani 1 1 d . . .
H35 H 0.4552 0.7392 0.5703 0.032 Uiso 1 1 calc R . .
C36 C 0.3873(2) 0.6736(3) 0.70400(15) 0.0143(5) Uani 1 1 d . . .
C37 C 0.2860(2) 0.6917(3) 0.64152(16) 0.0172(5) Uani 1 1 d . . .
H37 H 0.2690 0.7760 0.6165 0.021 Uiso 1 1 calc R . .
C38 C 0.2106(2) 0.5866(3) 0.61629(16) 0.0179(5) Uani 1 1 d . . .
H38 H 0.1413 0.5998 0.5745 0.022 Uiso 1 1 calc R . .
C39 C 0.2349(2) 0.4622(3) 0.65134(16) 0.0183(6) Uani 1 1 d . . .
H39 H 0.1830 0.3906 0.6332 0.022 Uiso 1 1 calc R . .
C40 C 0.3356(2) 0.4429(3) 0.71314(17) 0.0191(5) Uani 1 1 d . . .
H40 H 0.3531 0.3580 0.7373 0.023 Uiso 1 1 calc R . .
C41 C 0.4108(3) 0.5495(3) 0.73943(19) 0.0168(6) Uani 1 1 d . . .
H41 H 0.4790 0.5367 0.7822 0.020 Uiso 1 1 calc R . .
C42 C 0.7921(4) 0.3272(5) 0.5764(2) 0.0508(11) Uani 1 1 d . . .
H42 H 0.7568 0.2763 0.6102 0.061 Uiso 1 1 calc R . .
C43 C 0.7392(4) 0.4401(5) 0.5416(2) 0.0514(12) Uani 1 1 d . . .
H43 H 0.6666 0.4660 0.5498 0.062 Uiso 1 1 calc R . .
C44 C 0.7919(4) 0.5164(5) 0.4946(3) 0.0530(12) Uani 1 1 d . . .
H44 H 0.7565 0.5967 0.4717 0.064 Uiso 1 1 calc R . .
C45 C 0.8958(4) 0.4772(6) 0.4806(3) 0.0641(15) Uani 1 1 d . . .
H45 H 0.9316 0.5298 0.4477 0.077 Uiso 1 1 calc R . .
C46 C 0.9480(4) 0.3591(5) 0.5152(3) 0.0571(13) Uani 1 1 d . . .
H46 H 1.0189 0.3303 0.5054 0.069 Uiso 1 1 calc R . .
C47 C 0.8950(4) 0.2850(5) 0.5637(2) 0.0515(12) Uani 1 1 d . . .
H47 H 0.9299 0.2053 0.5881 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.44104(5) 0.79272(7) 0.92508(4) 0.01925(15) Uani 1 1 d . . .
N1 N 0.71548(18) 0.7059(2) 0.98444(13) 0.0159(5) Uani 1 1 d . . .
O1 O 0.23324(17) 1.1507(2) 0.68170(12) 0.0208(4) Uani 1 1 d . . .
P1 P 0.49101(5) 0.80462(7) 0.74325(4) 0.01177(13) Uani 1 1 d . . .

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
Pd1 0.00971(6) 0.01343(9) 0.01209(6) 0.00099(9) 0.00387(4) 0.00018(8)
C1 0.0125(10) 0.0117(14) 0.0169(11) 0.0015(9) 0.0055(8) 0.0016(9)
C2 0.0157(11) 0.0150(15) 0.0177(11) 0.0003(10) 0.0041(9) 0.0021(10)
C3 0.0235(13) 0.0139(15) 0.0208(12) -0.0019(10) 0.0109(10) 0.0030(11)
C4 0.0182(12) 0.0105(14) 0.0254(13) 0.0038(10) 0.0117(10) 0.0051(10)
C5 0.0213(13) 0.0164(17) 0.0347(15) 0.0027(13) 0.0177(11) 0.0039(12)
C6 0.0177(12) 0.0178(17) 0.0421(17) 0.0069(13) 0.0153(12) 0.0031(11)
C7 0.0134(11) 0.0234(18) 0.0365(16) 0.0076(13) 0.0064(11) 0.0008(11)
C8 0.0152(11) 0.0198(16) 0.0245(13) 0.0013(10) 0.0052(10) -0.0008(10)
C9 0.0134(10) 0.0118(14) 0.0227(12) 0.0017(10) 0.0080(9) 0.0008(10)
C10 0.0119(10) 0.0122(13) 0.0170(11) -0.0004(9) 0.0046(8) -0.0010(9)
C11 0.0099(8) 0.0215(14) 0.0173(9) -0.0029(15) 0.0031(7) -0.0018(14)
C12 0.0259(14) 0.0208(18) 0.0295(14) -0.0090(13) 0.0118(12) -0.0069(12)
C13 0.0194(12) 0.0231(18) 0.0227(13) 0.0082(12) 0.0042(10) -0.0034(11)
C14 0.0194(11) 0.042(3) 0.0141(10) -0.0026(13) 0.0063(8) 0.0024(13)
C15 0.0119(11) 0.0140(17) 0.0157(12) 0.0015(10) 0.0042(9) -0.0006(10)
C16 0.0139(10) 0.0124(15) 0.0188(11) 0.0020(10) 0.0054(9) 0.0012(9)
C17 0.0133(10) 0.0108(14) 0.0170(11) -0.0016(10) 0.0013(8) -0.0012(9)
C18 0.0124(10) 0.0125(15) 0.0166(11) 0.0007(10) 0.0017(8) 0.0017(9)
C19 0.0162(11) 0.0150(16) 0.0280(13) 0.0040(12) 0.0071(10) 0.0027(11)
C20 0.0202(13) 0.0194(18) 0.0374(16) 0.0055(13) 0.0140(11) 0.0023(11)
C21 0.0172(12) 0.0236(18) 0.0287(14) 0.0023(12) 0.0090(10) 0.0054(11)
C22 0.0200(10) 0.015(2) 0.0281(12) 0.0008(12) 0.0079(9) 0.0061(11)
C23 0.0174(11) 0.0133(15) 0.0220(12) 0.0007(10) 0.0036(9) 0.0011(9)
C24 0.0142(10) 0.0124(14) 0.0188(11) 0.0003(10) 0.0072(9) 0.0021(9)
C25 0.0198(12) 0.0159(16) 0.0195(12) 0.0014(11) 0.0066(9) 0.0027(11)
C26 0.0228(11) 0.0147(19) 0.0275(11) 0.0017(13) 0.0118(9) -0.0009(12)
C27 0.0153(11) 0.0147(15) 0.0354(15) -0.0032(11) 0.0080(10) -0.0012(10)
C28 0.0206(11) 0.0190(19) 0.0245(12) -0.0058(11) 0.0036(9) -0.0015(10)
C29 0.0175(12) 0.0156(15) 0.0206(12) -0.0006(10) 0.0067(9) 0.0019(10)
C30 0.0177(11) 0.0177(15) 0.0155(11) 0.0042(10) 0.0080(9) 0.0031(10)
C31 0.0216(12) 0.0164(16) 0.0242(13) 0.0036(11) 0.0129(10) 0.0014(11)
C32 0.0285(15) 0.0262(19) 0.0368(16) 0.0060(14) 0.0206(13) 0.0003(13)
C33 0.043(2) 0.051(3) 0.0329(17) 0.0086(17) 0.0256(15) -0.0008(18)
C34 0.0427(19) 0.066(3) 0.0195(14) -0.0027(16) 0.0159(13) -0.0011(19)
C35 0.0269(14) 0.036(2) 0.0183(12) -0.0015(11) 0.0082(10) -0.0009(12)
C36 0.0145(10) 0.0146(14) 0.0145(10) -0.0005(10) 0.0051(8) -0.0003(10)
C37 0.0187(12) 0.0152(15) 0.0165(11) 0.0011(10) 0.0023(9) 0.0003(10)
C38 0.0164(11) 0.0181(16) 0.0173(11) -0.0010(10) 0.0007(9) -0.0005(10)
C39 0.0160(11) 0.0177(17) 0.0224(12) -0.0044(11) 0.0072(9) -0.0036(10)
C40 0.0210(12) 0.0116(15) 0.0241(13) 0.0012(11) 0.0052(10) 0.0008(10)
C41 0.0170(13) 0.0149(17) 0.0174(13) -0.0011(11) 0.0026(10) 0.0002(11)
C42 0.087(3) 0.038(3) 0.0281(18) -0.0031(17) 0.0172(19) 0.004(2)
C43 0.073(3) 0.047(3) 0.0289(18) -0.0131(18) 0.0037(18) 0.003(2)
C44 0.067(3) 0.034(3) 0.040(2) -0.0057(18) -0.018(2) -0.004(2)
C45 0.065(3) 0.058(4) 0.050(2) 0.012(2) -0.018(2) -0.035(3)
C46 0.042(2) 0.063(4) 0.050(2) -0.009(2) -0.0166(19) -0.007(2)
C47 0.077(3) 0.038(3) 0.0268(16) -0.0032(15) -0.0092(17) 0.004(2)
Cl1 0.0132(2) 0.0285(4) 0.0178(3) 0.0052(2) 0.0071(2) 0.0043(2)
N1 0.0117(9) 0.0220(14) 0.0141(9) 0.0017(8) 0.0034(7) -0.0003(8)
O1 0.0204(9) 0.0144(12) 0.0285(10) 0.0060(8) 0.0082(8) 0.0039(8)
P1 0.0110(3) 0.0115(4) 0.0135(3) 0.0002(2) 0.0044(2) 0.0005(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.008(2) . ?
Pd1 N1 2.137(2) . ?
Pd1 P1 2.2651(7) . ?
Pd1 Cl1 2.3810(6) . ?
C1 C10 1.383(3) . ?
C1 C2 1.419(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(4) . ?
C4 C5 1.426(4) . ?
C5 C6 1.363(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C10 C11 1.515(3) . ?
C11 N1 1.505(3) . ?
C11 C12 1.515(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.485(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.484(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C24 1.520(4) . ?
C15 C16 1.543(4) . ?
C15 P1 1.876(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O1 1.220(3) . ?
C17 C18 1.499(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.392(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.392(4) . ?
C30 C31 1.394(4) . ?
C30 P1 1.831(2) . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(4) . ?
C36 C37 1.400(4) . ?
C36 P1 1.815(3) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.361(7) . ?
C42 C47 1.369(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 H47 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
C1 Pd1 N1 79.80(9) . . ?
C1 Pd1 P1 96.58(7) . . ?
N1 Pd1 P1 175.13(6) . . ?
C1 Pd1 Cl1 170.39(8) . . ?
N1 Pd1 Cl1 93.12(6) . . ?
P1 Pd1 Cl1 90.84(2) . . ?
C10 C1 C2 118.8(2) . . ?
C10 C1 Pd1 113.23(18) . . ?
C2 C1 Pd1 127.87(19) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C9 119.4(2) . . ?
C3 C4 C5 121.5(3) . . ?
C9 C4 C5 119.1(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 118.4(2) . . ?
C4 C9 C8 118.2(2) . . ?
C10 C9 C8 123.1(2) . . ?
C1 C10 C9 121.3(2) . . ?
C1 C10 C11 117.4(2) . . ?
C9 C10 C11 121.3(2) . . ?
N1 C11 C10 106.5(2) . . ?
N1 C11 C12 112.4(3) . . ?
C10 C11 C12 111.6(3) . . ?
N1 C11 H11 108.7 . . ?
C10 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C15 C16 113.8(2) . . ?
C24 C15 P1 109.30(18) . . ?
C16 C15 P1 115.3(2) . . ?
C24 C15 H15 105.9 . . ?
C16 C15 H15 105.9 . . ?
P1 C15 H15 105.9 . . ?
C17 C16 C15 111.5(2) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O1 C17 C18 120.1(2) . . ?
O1 C17 C16 121.7(2) . . ?
C18 C17 C16 118.2(2) . . ?
C23 C18 C19 119.3(2) . . ?
C23 C18 C17 118.3(2) . . ?
C19 C18 C17 122.4(2) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 118.4(3) . . ?
C29 C24 C15 121.6(2) . . ?
C25 C24 C15 120.0(2) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.4(3) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 119.6(2) . . ?
C35 C30 P1 122.4(2) . . ?
C31 C30 P1 118.0(2) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.5(3) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C41 C36 C37 119.1(3) . . ?
C41 C36 P1 117.1(2) . . ?
C37 C36 P1 123.8(2) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 121.0(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C47 121.7(5) . . ?
C43 C42 H42 119.2 . . ?
C47 C42 H42 119.2 . . ?
C42 C43 C44 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.3(5) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C42 C47 C46 119.6(4) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C14 N1 C13 107.5(2) . . ?
C14 N1 C11 110.9(2) . . ?
C13 N1 C11 109.0(2) . . ?
C14 N1 Pd1 115.19(17) . . ?
C13 N1 Pd1 108.92(16) . . ?
C11 N1 Pd1 105.16(14) . . ?
C36 P1 C30 105.79(12) . . ?
C36 P1 C15 105.09(13) . . ?
C30 P1 C15 97.27(13) . . ?
C36 P1 Pd1 109.88(9) . . ?
C30 P1 Pd1 117.64(9) . . ?
C15 P1 Pd1 119.52(10) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        33.07
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.178


# Attachment 'Minor prod (R).cif'

data_leung478s
_database_code_depnum_ccdc_archive 'CCDC 772614'
#TrackingRef 'Minor prod (R).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H39 Cl N O P Pd'
_chemical_formula_sum            'C41 H39 Cl N O P Pd'
_chemical_formula_weight         734.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   15.6428(8)
_cell_length_b                   17.0104(11)
_cell_length_c                   25.5760(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6805.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9105
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      31.01

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63762
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         31.05
_reflns_number_total             21013
_reflns_number_gt                18013
_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, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_number_reflns         21013
_refine_ls_number_parameters     835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_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 0.778261(13) 0.041963(13) 0.923694(8) 0.01158(5) Uani 1 1 d . . .
Pd2 Pd 0.704335(13) 0.436401(13) 0.756602(8) 0.01216(5) Uani 1 1 d . . .
C1 C 0.72532(18) 0.06072(17) 0.99447(10) 0.0121(5) Uani 1 1 d . . .
C2 C 0.63714(19) 0.07086(19) 1.00680(12) 0.0149(6) Uani 1 1 d . . .
H2 H 0.5960 0.0691 0.9795 0.018 Uiso 1 1 calc R . .
C3 C 0.61043(19) 0.08299(19) 1.05704(12) 0.0162(6) Uani 1 1 d . . .
H3 H 0.5511 0.0882 1.0641 0.019 Uiso 1 1 calc R . .
C4 C 0.6697(2) 0.08792(19) 1.09858(12) 0.0162(6) Uani 1 1 d . . .
C5 C 0.6425(2) 0.0974(2) 1.15120(12) 0.0185(6) Uani 1 1 d . . .
H5 H 0.5832 0.0975 1.1591 0.022 Uiso 1 1 calc R . .
C6 C 0.7004(2) 0.1065(2) 1.19055(12) 0.0217(7) Uani 1 1 d . . .
H6 H 0.6815 0.1124 1.2256 0.026 Uiso 1 1 calc R . .
C7 C 0.7887(2) 0.1071(2) 1.17900(12) 0.0207(6) Uani 1 1 d . . .
H7 H 0.8290 0.1156 1.2063 0.025 Uiso 1 1 calc R . .
C8 C 0.8168(2) 0.0956(2) 1.12907(12) 0.0183(6) Uani 1 1 d . . .
H8 H 0.8765 0.0948 1.1223 0.022 Uiso 1 1 calc R . .
C9 C 0.75883(18) 0.08482(18) 1.08694(11) 0.0141(6) Uani 1 1 d . . .
C10 C 0.78404(18) 0.07156(17) 1.03406(11) 0.0137(5) Uani 1 1 d . . .
C11 C 0.87731(18) 0.0679(2) 1.01846(11) 0.0149(6) Uani 1 1 d . . .
H11 H 0.9112 0.1036 1.0417 0.018 Uiso 1 1 calc R . .
C12 C 0.9104(2) -0.0163(2) 1.02428(13) 0.0220(7) Uani 1 1 d . . .
H12A H 0.8794 -0.0509 1.0002 0.033 Uiso 1 1 calc R . .
H12B H 0.9015 -0.0342 1.0603 0.033 Uiso 1 1 calc R . .
H12C H 0.9716 -0.0178 1.0160 0.033 Uiso 1 1 calc R . .
C13 C 0.9678(2) 0.0836(2) 0.94048(13) 0.0238(7) Uani 1 1 d . . .
H13A H 1.0115 0.1071 0.9630 0.036 Uiso 1 1 calc R . .
H13B H 0.9705 0.1076 0.9057 0.036 Uiso 1 1 calc R . .
H13C H 0.9781 0.0269 0.9375 0.036 Uiso 1 1 calc R . .
C14 C 0.8675(2) 0.1839(2) 0.96218(13) 0.0207(7) Uani 1 1 d . . .
H14A H 0.9148 0.2107 0.9798 0.031 Uiso 1 1 calc R . .
H14B H 0.8137 0.1964 0.9800 0.031 Uiso 1 1 calc R . .
H14C H 0.8643 0.2016 0.9258 0.031 Uiso 1 1 calc R . .
C15 C 0.59174(18) -0.06557(19) 0.93720(11) 0.0136(5) Uani 1 1 d . . .
C16 C 0.63060(19) -0.1046(2) 0.97933(11) 0.0164(6) Uani 1 1 d . . .
H16 H 0.6911 -0.1085 0.9810 0.020 Uiso 1 1 calc R . .
C17 C 0.5811(2) -0.1372(2) 1.01821(12) 0.0204(7) Uani 1 1 d . . .
H17 H 0.6077 -0.1637 1.0466 0.024 Uiso 1 1 calc R . .
C18 C 0.4922(2) -0.1317(2) 1.01628(13) 0.0254(8) Uani 1 1 d . . .
H18 H 0.4583 -0.1533 1.0435 0.031 Uiso 1 1 calc R . .
C19 C 0.4538(2) -0.0943(2) 0.97405(13) 0.0249(8) Uani 1 1 d . . .
H19 H 0.3932 -0.0912 0.9722 0.030 Uiso 1 1 calc R . .
C20 C 0.50324(19) -0.0615(2) 0.93440(12) 0.0183(6) Uani 1 1 d . . .
H20 H 0.4765 -0.0364 0.9055 0.022 Uiso 1 1 calc R . .
C21 C 0.68870(19) -0.10937(18) 0.85031(11) 0.0137(6) Uani 1 1 d . . .
C22 C 0.7720(2) -0.13775(19) 0.84580(12) 0.0183(6) Uani 1 1 d . . .
H22 H 0.8181 -0.1099 0.8614 0.022 Uiso 1 1 calc R . .
C23 C 0.7874(2) -0.2068(2) 0.81847(12) 0.0225(7) Uani 1 1 d . . .
H23 H 0.8441 -0.2265 0.8162 0.027 Uiso 1 1 calc R . .
C24 C 0.7221(3) -0.2471(2) 0.79458(12) 0.0237(7) Uani 1 1 d . . .
H24 H 0.7338 -0.2934 0.7751 0.028 Uiso 1 1 calc R . .
C25 C 0.6388(2) -0.2198(2) 0.79915(12) 0.0221(7) Uani 1 1 d . . .
H25 H 0.5934 -0.2474 0.7827 0.027 Uiso 1 1 calc R . .
C26 C 0.6216(2) -0.15205(19) 0.82767(12) 0.0174(6) Uani 1 1 d . . .
H26 H 0.5642 -0.1347 0.8318 0.021 Uiso 1 1 calc R . .
C27 C 0.59839(18) 0.04432(18) 0.84683(11) 0.0128(5) Uani 1 1 d . . .
H27 H 0.5424 0.0182 0.8395 0.015 Uiso 1 1 calc R . .
C28 C 0.58200(19) 0.11952(18) 0.87721(11) 0.0138(6) Uani 1 1 d . . .
C29 C 0.5005(2) 0.1365(2) 0.89580(12) 0.0178(6) Uani 1 1 d . . .
H29 H 0.4542 0.1025 0.8875 0.021 Uiso 1 1 calc R . .
C30 C 0.4863(2) 0.2031(2) 0.92655(13) 0.0217(7) Uani 1 1 d . . .
H30 H 0.4304 0.2147 0.9387 0.026 Uiso 1 1 calc R . .
C31 C 0.5538(2) 0.2520(2) 0.93923(13) 0.0224(7) Uani 1 1 d . . .
H31 H 0.5444 0.2963 0.9611 0.027 Uiso 1 1 calc R . .
C32 C 0.6349(2) 0.23675(19) 0.92031(13) 0.0202(6) Uani 1 1 d . . .
H32 H 0.6810 0.2706 0.9289 0.024 Uiso 1 1 calc R . .
C33 C 0.6486(2) 0.17145(18) 0.88849(12) 0.0158(6) Uani 1 1 d . . .
H33 H 0.7038 0.1622 0.8743 0.019 Uiso 1 1 calc R . .
C34 C 0.64514(18) 0.05845(19) 0.79457(11) 0.0148(6) Uani 1 1 d . . .
H34A H 0.7026 0.0802 0.8020 0.018 Uiso 1 1 calc R . .
H34B H 0.6530 0.0074 0.7767 0.018 Uiso 1 1 calc R . .
C35 C 0.59816(19) 0.11429(18) 0.75799(12) 0.0163(6) Uani 1 1 d . . .
C36 C 0.6408(2) 0.13536(19) 0.70709(12) 0.0166(6) Uani 1 1 d . . .
C37 C 0.6052(2) 0.1956(2) 0.67681(12) 0.0222(7) Uani 1 1 d . . .
H37 H 0.5564 0.2232 0.6891 0.027 Uiso 1 1 calc R . .
C38 C 0.6407(2) 0.2151(2) 0.62910(13) 0.0263(8) Uani 1 1 d . . .
H38 H 0.6167 0.2566 0.6090 0.032 Uiso 1 1 calc R . .
C39 C 0.7111(2) 0.1745(2) 0.61044(12) 0.0236(7) Uani 1 1 d . . .
H39 H 0.7344 0.1873 0.5772 0.028 Uiso 1 1 calc R . .
C40 C 0.7475(2) 0.1150(2) 0.64023(13) 0.0217(7) Uani 1 1 d . . .
H40 H 0.7958 0.0872 0.6274 0.026 Uiso 1 1 calc R . .
C41 C 0.7131(2) 0.09618(19) 0.68901(12) 0.0195(6) Uani 1 1 d . . .
H41 H 0.7390 0.0566 0.7099 0.023 Uiso 1 1 calc R . .
C42 C 0.75300(18) 0.42469(18) 0.82827(11) 0.0142(6) Uani 1 1 d . . .
C43 C 0.83687(19) 0.3994(2) 0.84172(12) 0.0167(6) Uani 1 1 d . . .
H43 H 0.8766 0.3874 0.8148 0.020 Uiso 1 1 calc R . .
C44 C 0.8611(2) 0.3920(2) 0.89294(12) 0.0180(6) Uani 1 1 d . . .
H44 H 0.9169 0.3733 0.9009 0.022 Uiso 1 1 calc R . .
C45 C 0.80504(19) 0.41171(18) 0.93399(11) 0.0150(6) Uani 1 1 d . . .
C46 C 0.8311(2) 0.4108(2) 0.98728(12) 0.0210(7) Uani 1 1 d . . .
H46 H 0.8882 0.3964 0.9957 0.025 Uiso 1 1 calc R . .
C47 C 0.7762(2) 0.4302(2) 1.02635(12) 0.0241(7) Uani 1 1 d . . .
H47 H 0.7951 0.4301 1.0617 0.029 Uiso 1 1 calc R . .
C48 C 0.6911(2) 0.4502(2) 1.01430(12) 0.0222(7) Uani 1 1 d . . .
H48 H 0.6525 0.4628 1.0417 0.027 Uiso 1 1 calc R . .
C49 C 0.6633(2) 0.4519(2) 0.96367(12) 0.0191(6) Uani 1 1 d . . .
H49 H 0.6056 0.4657 0.9564 0.023 Uiso 1 1 calc R . .
C50 C 0.71919(17) 0.43327(17) 0.92169(11) 0.0142(5) Uani 1 1 d . . .
C51 C 0.69440(17) 0.43632(18) 0.86797(11) 0.0135(5) Uani 1 1 d . . .
C52 C 0.60407(18) 0.4553(2) 0.85177(11) 0.0163(6) Uani 1 1 d . . .
H52 H 0.5633 0.4330 0.8780 0.020 Uiso 1 1 calc R . .
C53 C 0.5921(2) 0.5445(2) 0.84879(14) 0.0266(7) Uani 1 1 d . . .
H53A H 0.6250 0.5654 0.8193 0.040 Uiso 1 1 calc R . .
H53B H 0.6122 0.5686 0.8813 0.040 Uiso 1 1 calc R . .
H53C H 0.5314 0.5566 0.8438 0.040 Uiso 1 1 calc R . .
C54 C 0.51156(19) 0.4478(2) 0.77416(12) 0.0229(7) Uani 1 1 d . . .
H54A H 0.4642 0.4475 0.7992 0.034 Uiso 1 1 calc R . .
H54B H 0.4968 0.4149 0.7440 0.034 Uiso 1 1 calc R . .
H54C H 0.5221 0.5018 0.7624 0.034 Uiso 1 1 calc R . .
C55 C 0.5769(2) 0.3306(2) 0.80682(13) 0.0265(8) Uani 1 1 d . . .
H55A H 0.5249 0.3214 0.8273 0.040 Uiso 1 1 calc R . .
H55B H 0.6262 0.3086 0.8254 0.040 Uiso 1 1 calc R . .
H55C H 0.5714 0.3052 0.7726 0.040 Uiso 1 1 calc R . .
C56 C 0.89863(18) 0.53246(18) 0.76861(11) 0.0142(6) Uani 1 1 d . . .
C57 C 0.98721(18) 0.53106(19) 0.76346(12) 0.0167(6) Uani 1 1 d . . .
H57 H 1.0129 0.5021 0.7359 0.020 Uiso 1 1 calc R . .
C58 C 1.0381(2) 0.5721(2) 0.79869(12) 0.0207(7) Uani 1 1 d . . .
H58 H 1.0986 0.5700 0.7954 0.025 Uiso 1 1 calc R . .
C59 C 1.0016(2) 0.6160(2) 0.83846(14) 0.0252(7) Uani 1 1 d . . .
H59 H 1.0366 0.6444 0.8622 0.030 Uiso 1 1 calc R . .
C60 C 0.9130(2) 0.6178(2) 0.84321(12) 0.0217(7) Uani 1 1 d . . .
H60 H 0.8874 0.6479 0.8703 0.026 Uiso 1 1 calc R . .
C61 C 0.8621(2) 0.5764(2) 0.80877(12) 0.0187(6) Uani 1 1 d . . .
H61 H 0.8017 0.5778 0.8125 0.022 Uiso 1 1 calc R . .
C62 C 0.80280(19) 0.57130(18) 0.68106(10) 0.0134(5) Uani 1 1 d . . .
C63 C 0.8686(2) 0.6061(2) 0.65252(12) 0.0184(6) Uani 1 1 d . . .
H63 H 0.9236 0.5824 0.6519 0.022 Uiso 1 1 calc R . .
C64 C 0.8542(2) 0.6751(2) 0.62488(13) 0.0204(7) Uani 1 1 d . . .
H64 H 0.8988 0.6977 0.6046 0.025 Uiso 1 1 calc R . .
C65 C 0.7750(2) 0.7108(2) 0.62696(12) 0.0226(7) Uani 1 1 d . . .
H65 H 0.7654 0.7584 0.6084 0.027 Uiso 1 1 calc R . .
C66 C 0.7096(2) 0.67773(19) 0.65596(12) 0.0215(7) Uani 1 1 d . . .
H66 H 0.6555 0.7029 0.6576 0.026 Uiso 1 1 calc R . .
C67 C 0.7229(2) 0.60812(18) 0.68248(11) 0.0159(6) Uani 1 1 d . . .
H67 H 0.6775 0.5851 0.7018 0.019 Uiso 1 1 calc R . .
C68 C 0.89065(19) 0.41801(18) 0.68186(11) 0.0145(6) Uani 1 1 d . . .
H68 H 0.9458 0.4451 0.6736 0.017 Uiso 1 1 calc R . .
C69 C 0.9110(2) 0.34601(18) 0.71419(12) 0.0154(6) Uani 1 1 d . . .
C70 C 0.9933(2) 0.33320(19) 0.73348(12) 0.0180(6) Uani 1 1 d . . .
H70 H 1.0383 0.3674 0.7233 0.022 Uiso 1 1 calc R . .
C71 C 1.0106(2) 0.2713(2) 0.76733(13) 0.0209(7) Uani 1 1 d . . .
H71 H 1.0669 0.2637 0.7804 0.025 Uiso 1 1 calc R . .
C72 C 0.9456(2) 0.2209(2) 0.78191(13) 0.0222(7) Uani 1 1 d . . .
H72 H 0.9568 0.1793 0.8057 0.027 Uiso 1 1 calc R . .
C73 C 0.8636(2) 0.2309(2) 0.76178(13) 0.0208(6) Uani 1 1 d . . .
H73 H 0.8192 0.1956 0.7713 0.025 Uiso 1 1 calc R . .
C74 C 0.8468(2) 0.2924(2) 0.72782(12) 0.0178(6) Uani 1 1 d . . .
H74 H 0.7911 0.2983 0.7136 0.021 Uiso 1 1 calc R . .
C75 C 0.8460(2) 0.3993(2) 0.63006(11) 0.0174(6) Uani 1 1 d . . .
H75A H 0.8027 0.3577 0.6359 0.021 Uiso 1 1 calc R . .
H75B H 0.8159 0.4468 0.6174 0.021 Uiso 1 1 calc R . .
C76 C 0.9092(2) 0.3719(2) 0.58867(12) 0.0195(6) Uani 1 1 d . . .
C77 C 0.8747(2) 0.34651(19) 0.53698(12) 0.0182(6) Uani 1 1 d . . .
C78 C 0.9322(2) 0.3290(2) 0.49691(13) 0.0226(7) Uani 1 1 d . . .
H78 H 0.9918 0.3340 0.5031 0.027 Uiso 1 1 calc R . .
C79 C 0.9041(3) 0.3046(2) 0.44868(13) 0.0267(8) Uani 1 1 d . . .
H79 H 0.9440 0.2932 0.4217 0.032 Uiso 1 1 calc R . .
C80 C 0.8167(3) 0.2967(2) 0.43957(14) 0.0297(8) Uani 1 1 d . . .
H80 H 0.7967 0.2795 0.4064 0.036 Uiso 1 1 calc R . .
C81 C 0.7594(3) 0.3139(2) 0.47864(13) 0.0294(8) Uani 1 1 d . . .
H81 H 0.6999 0.3087 0.4721 0.035 Uiso 1 1 calc R . .
C82 C 0.7870(2) 0.3387(2) 0.52742(12) 0.0230(7) Uani 1 1 d . . .
H82 H 0.7467 0.3503 0.5541 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.85265(5) 0.04241(5) 0.84089(3) 0.01716(14) Uani 1 1 d . . .
Cl2 Cl 0.63517(5) 0.42706(5) 0.67256(3) 0.01958(16) Uani 1 1 d . . .
N1 N 0.88191(16) 0.09730(16) 0.96353(10) 0.0158(5) Uani 1 1 d . . .
N2 N 0.58945(16) 0.41649(16) 0.79956(9) 0.0157(5) Uani 1 1 d . . .
O1 O 0.52755(14) 0.14025(15) 0.76865(9) 0.0214(5) Uani 1 1 d . . .
O2 O 0.98581(16) 0.37402(19) 0.59655(10) 0.0364(7) Uani 1 1 d . . .
P1 P 0.66442(5) -0.02205(5) 0.88929(3) 0.01155(14) Uani 1 1 d . . .
P2 P 0.82496(5) 0.48602(5) 0.72225(3) 0.01225(14) Uani 1 1 d . . .

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
Pd1 0.00971(9) 0.01093(10) 0.01410(9) -0.00217(8) 0.00065(8) -0.00125(8)
Pd2 0.01173(9) 0.01283(11) 0.01192(9) 0.00044(8) -0.00149(8) 0.00028(8)
C1 0.0136(12) 0.0073(13) 0.0155(12) -0.0032(10) 0.0024(10) 0.0003(11)
C2 0.0152(13) 0.0121(15) 0.0174(13) -0.0022(11) -0.0008(11) -0.0022(12)
C3 0.0116(13) 0.0165(16) 0.0205(14) -0.0025(12) 0.0021(11) 0.0003(11)
C4 0.0180(14) 0.0139(16) 0.0166(14) -0.0008(11) 0.0009(12) -0.0003(11)
C5 0.0177(14) 0.0202(17) 0.0175(14) -0.0013(12) 0.0037(12) 0.0025(12)
C6 0.0317(18) 0.0202(17) 0.0131(13) -0.0021(11) 0.0005(13) 0.0049(14)
C7 0.0230(16) 0.0215(17) 0.0177(14) -0.0027(11) -0.0058(13) 0.0039(14)
C8 0.0161(15) 0.0172(17) 0.0216(15) -0.0015(12) -0.0034(12) 0.0031(12)
C9 0.0145(13) 0.0123(15) 0.0156(13) -0.0015(10) -0.0020(11) 0.0006(10)
C10 0.0124(12) 0.0111(14) 0.0175(13) -0.0017(11) 0.0010(11) 0.0019(11)
C11 0.0122(13) 0.0149(15) 0.0176(14) -0.0030(12) -0.0011(11) 0.0006(12)
C12 0.0155(14) 0.0191(18) 0.0314(18) 0.0009(13) 0.0006(13) 0.0026(12)
C13 0.0134(14) 0.032(2) 0.0261(16) -0.0087(14) 0.0037(12) -0.0051(13)
C14 0.0229(16) 0.0153(17) 0.0239(16) -0.0009(13) -0.0013(13) -0.0067(13)
C15 0.0143(12) 0.0115(14) 0.0151(13) -0.0014(11) 0.0010(10) -0.0033(11)
C16 0.0132(13) 0.0187(17) 0.0173(14) -0.0013(11) -0.0001(11) 0.0015(12)
C17 0.0280(17) 0.0160(17) 0.0171(15) 0.0022(12) -0.0013(13) -0.0027(13)
C18 0.0265(17) 0.029(2) 0.0207(16) 0.0019(14) 0.0068(14) -0.0097(15)
C19 0.0130(14) 0.036(2) 0.0257(17) 0.0045(15) 0.0030(13) -0.0055(14)
C20 0.0159(13) 0.0208(17) 0.0181(14) 0.0030(12) -0.0017(11) -0.0031(12)
C21 0.0178(14) 0.0102(14) 0.0129(13) 0.0002(10) 0.0031(11) -0.0003(11)
C22 0.0201(15) 0.0130(15) 0.0217(15) 0.0017(11) 0.0033(13) -0.0005(12)
C23 0.0271(17) 0.0162(16) 0.0243(15) 0.0002(12) 0.0101(14) 0.0030(14)
C24 0.041(2) 0.0121(15) 0.0177(14) -0.0007(11) 0.0076(15) -0.0001(15)
C25 0.037(2) 0.0132(17) 0.0165(15) -0.0020(12) -0.0041(14) -0.0032(14)
C26 0.0211(15) 0.0133(16) 0.0178(15) 0.0009(11) -0.0028(12) -0.0017(12)
C27 0.0152(13) 0.0091(14) 0.0142(13) 0.0004(11) -0.0018(10) -0.0010(11)
C28 0.0182(14) 0.0102(15) 0.0130(13) 0.0008(11) 0.0003(11) 0.0000(11)
C29 0.0166(14) 0.0149(16) 0.0220(15) -0.0007(12) 0.0009(12) 0.0011(12)
C30 0.0217(15) 0.0197(17) 0.0239(15) 0.0005(14) 0.0076(14) 0.0074(13)
C31 0.0328(18) 0.0136(17) 0.0209(15) -0.0033(12) 0.0003(14) 0.0050(14)
C32 0.0267(16) 0.0108(15) 0.0230(15) -0.0012(12) 0.0004(14) -0.0011(12)
C33 0.0191(15) 0.0096(15) 0.0188(14) 0.0000(11) -0.0009(12) 0.0028(11)
C34 0.0163(13) 0.0119(15) 0.0161(13) -0.0015(11) 0.0002(11) 0.0006(11)
C35 0.0196(14) 0.0129(15) 0.0162(13) -0.0001(11) -0.0049(12) -0.0019(11)
C36 0.0192(15) 0.0146(16) 0.0159(14) -0.0010(11) -0.0021(12) -0.0025(12)
C37 0.0266(17) 0.0174(18) 0.0225(16) 0.0014(13) 0.0004(13) 0.0074(13)
C38 0.0326(19) 0.022(2) 0.0240(17) 0.0080(14) 0.0017(15) 0.0056(15)
C39 0.0274(18) 0.0231(18) 0.0203(15) 0.0055(12) 0.0016(14) -0.0022(15)
C40 0.0210(15) 0.0200(18) 0.0240(16) -0.0011(13) 0.0048(13) 0.0007(13)
C41 0.0191(15) 0.0171(16) 0.0223(14) 0.0039(12) -0.0006(13) 0.0027(13)
C42 0.0164(13) 0.0104(15) 0.0158(13) 0.0034(11) -0.0015(11) 0.0013(11)
C43 0.0146(14) 0.0172(17) 0.0183(14) 0.0005(12) 0.0012(12) 0.0018(12)
C44 0.0138(14) 0.0193(17) 0.0207(15) 0.0032(12) -0.0028(12) 0.0013(12)
C45 0.0150(13) 0.0125(14) 0.0176(13) 0.0023(10) -0.0019(11) -0.0040(11)
C46 0.0205(15) 0.0233(18) 0.0193(15) 0.0062(13) -0.0045(13) -0.0042(13)
C47 0.0298(17) 0.0280(19) 0.0147(13) 0.0036(12) -0.0058(13) -0.0095(16)
C48 0.0271(16) 0.0228(19) 0.0168(14) -0.0006(12) 0.0024(12) -0.0064(14)
C49 0.0182(14) 0.0186(17) 0.0205(14) -0.0022(12) 0.0013(12) -0.0034(13)
C50 0.0141(12) 0.0120(13) 0.0164(12) -0.0005(11) -0.0002(11) -0.0018(11)
C51 0.0123(12) 0.0122(14) 0.0160(13) -0.0026(11) -0.0009(10) -0.0021(11)
C52 0.0122(12) 0.0244(17) 0.0124(12) 0.0007(12) -0.0006(10) 0.0016(12)
C53 0.0250(16) 0.0233(19) 0.0315(18) -0.0088(15) -0.0054(14) 0.0101(15)
C54 0.0137(13) 0.036(2) 0.0189(14) 0.0027(14) -0.0047(11) 0.0013(14)
C55 0.035(2) 0.0230(19) 0.0211(16) 0.0028(14) -0.0058(15) -0.0153(15)
C56 0.0150(13) 0.0136(15) 0.0140(13) -0.0001(11) -0.0021(10) 0.0013(11)
C57 0.0156(13) 0.0179(17) 0.0165(14) 0.0006(12) 0.0001(11) -0.0015(11)
C58 0.0144(14) 0.0204(18) 0.0271(16) 0.0012(13) -0.0035(12) -0.0033(13)
C59 0.0261(17) 0.025(2) 0.0247(17) -0.0034(14) -0.0088(14) -0.0054(14)
C60 0.0242(16) 0.0223(19) 0.0187(15) -0.0073(13) -0.0032(13) 0.0002(14)
C61 0.0183(14) 0.0192(18) 0.0185(14) -0.0025(12) 0.0009(12) 0.0005(12)
C62 0.0183(13) 0.0091(13) 0.0128(12) -0.0011(10) -0.0021(11) -0.0002(11)
C63 0.0198(15) 0.0165(17) 0.0188(15) 0.0029(12) 0.0003(12) 0.0016(12)
C64 0.0265(17) 0.0142(17) 0.0206(15) 0.0024(12) 0.0020(13) -0.0005(13)
C65 0.0321(18) 0.0133(16) 0.0224(15) 0.0011(12) -0.0042(15) 0.0011(14)
C66 0.0221(16) 0.0160(16) 0.0264(16) -0.0034(12) -0.0067(14) 0.0025(13)
C67 0.0156(13) 0.0136(15) 0.0184(13) -0.0026(11) -0.0012(12) 0.0009(12)
C68 0.0168(14) 0.0139(16) 0.0129(13) 0.0004(11) 0.0022(11) 0.0024(11)
C69 0.0194(14) 0.0100(15) 0.0168(14) -0.0026(11) 0.0002(12) 0.0020(11)
C70 0.0161(14) 0.0147(16) 0.0233(16) -0.0007(12) -0.0005(12) -0.0009(11)
C71 0.0215(16) 0.0157(17) 0.0256(17) -0.0007(13) -0.0035(13) 0.0028(12)
C72 0.0266(17) 0.0168(18) 0.0232(16) 0.0023(13) -0.0034(14) 0.0033(13)
C73 0.0227(15) 0.0143(16) 0.0255(16) 0.0002(13) -0.0005(14) -0.0013(12)
C74 0.0150(14) 0.0166(17) 0.0218(15) -0.0019(12) -0.0017(12) -0.0004(12)
C75 0.0207(15) 0.0169(17) 0.0145(14) -0.0037(12) -0.0004(12) 0.0026(12)
C76 0.0232(16) 0.0157(17) 0.0197(15) -0.0045(12) 0.0046(12) -0.0023(12)
C77 0.0265(16) 0.0104(15) 0.0177(14) -0.0011(11) 0.0018(13) -0.0002(12)
C78 0.0282(17) 0.0162(18) 0.0235(16) -0.0011(13) 0.0070(14) -0.0011(13)
C79 0.042(2) 0.0193(19) 0.0188(15) -0.0032(13) 0.0093(15) -0.0003(16)
C80 0.045(2) 0.0224(19) 0.0220(16) -0.0027(14) -0.0041(15) 0.0002(16)
C81 0.035(2) 0.029(2) 0.0234(17) -0.0042(14) -0.0049(15) 0.0009(16)
C82 0.0268(17) 0.0211(17) 0.0209(15) -0.0013(12) -0.0014(14) 0.0021(14)
Cl1 0.0169(3) 0.0174(4) 0.0171(3) -0.0008(3) 0.0034(3) -0.0038(3)
Cl2 0.0208(3) 0.0231(4) 0.0149(3) -0.0003(3) -0.0053(3) -0.0018(3)
N1 0.0125(11) 0.0154(14) 0.0196(12) -0.0030(10) 0.0003(10) -0.0039(10)
N2 0.0136(12) 0.0183(15) 0.0151(11) 0.0022(10) -0.0020(10) -0.0011(10)
O1 0.0194(11) 0.0234(13) 0.0216(12) 0.0028(9) 0.0014(9) 0.0034(9)
O2 0.0210(13) 0.058(2) 0.0305(14) -0.0185(13) 0.0040(11) -0.0065(13)
P1 0.0119(3) 0.0101(4) 0.0126(3) -0.0006(3) 0.0001(3) -0.0010(3)
P2 0.0127(3) 0.0119(4) 0.0122(3) -0.0004(3) -0.0005(3) 0.0007(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.016(3) . ?
Pd1 N1 2.134(3) . ?
Pd1 P1 2.2652(8) . ?
Pd1 Cl1 2.4165(7) . ?
Pd2 C42 1.995(3) . ?
Pd2 N2 2.133(3) . ?
Pd2 P2 2.2460(8) . ?
Pd2 Cl2 2.4118(7) . ?
C1 C10 1.380(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 C9 1.427(4) . ?
C5 C6 1.363(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(4) . ?
C10 C11 1.514(4) . ?
C11 N1 1.493(4) . ?
C11 C12 1.531(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.486(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.491(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.388(4) . ?
C15 C16 1.404(4) . ?
C15 P1 1.828(3) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C26 1.402(4) . ?
C21 P1 1.829(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.518(4) . ?
C27 C34 1.542(4) . ?
C27 P1 1.876(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.391(4) . ?
C28 C33 1.396(4) . ?
C29 C30 1.397(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.522(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O1 1.220(4) . ?
C35 C36 1.506(4) . ?
C36 C41 1.392(4) . ?
C36 C37 1.401(4) . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C51 1.382(4) . ?
C42 C43 1.423(4) . ?
C43 C44 1.370(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(4) . ?
C45 C50 1.427(4) . ?
C46 C47 1.359(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.421(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.429(4) . ?
C51 C52 1.508(4) . ?
C52 N2 1.507(4) . ?
C52 C53 1.530(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N2 1.480(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N2 1.486(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.392(4) . ?
C56 C61 1.393(4) . ?
C56 P2 1.832(3) . ?
C57 C58 1.391(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 C67 1.398(4) . ?
C62 P2 1.826(3) . ?
C63 C64 1.389(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.511(4) . ?
C68 C75 1.532(4) . ?
C68 P2 1.861(3) . ?
C68 H68 1.0000 . ?
C69 C70 1.396(4) . ?
C69 C74 1.400(4) . ?
C70 C71 1.390(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.522(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O2 1.216(4) . ?
C76 C77 1.491(4) . ?
C77 C78 1.395(4) . ?
C77 C82 1.400(5) . ?
C78 C79 1.373(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.373(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(5) . ?
C81 H81 0.9500 . ?
C82 H82 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
C1 Pd1 N1 79.26(11) . . ?
C1 Pd1 P1 95.85(8) . . ?
N1 Pd1 P1 174.22(7) . . ?
C1 Pd1 Cl1 169.81(8) . . ?
N1 Pd1 Cl1 92.93(7) . . ?
P1 Pd1 Cl1 92.27(3) . . ?
C42 Pd2 N2 80.35(11) . . ?
C42 Pd2 P2 94.38(9) . . ?
N2 Pd2 P2 165.65(8) . . ?
C42 Pd2 Cl2 169.62(9) . . ?
N2 Pd2 Cl2 94.05(7) . . ?
P2 Pd2 Cl2 93.04(3) . . ?
C10 C1 C2 117.8(2) . . ?
C10 C1 Pd1 114.0(2) . . ?
C2 C1 Pd1 128.0(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C9 119.6(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 124.3(3) . . ?
C8 C9 C4 117.4(3) . . ?
C10 C9 C4 118.3(3) . . ?
C1 C10 C9 122.2(3) . . ?
C1 C10 C11 116.3(2) . . ?
C9 C10 C11 121.5(3) . . ?
N1 C11 C10 106.3(2) . . ?
N1 C11 C12 112.8(3) . . ?
C10 C11 C12 109.8(3) . . ?
N1 C11 H11 109.3 . . ?
C10 C11 H11 109.3 . . ?
C12 C11 H11 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 P1 124.4(2) . . ?
C16 C15 P1 115.9(2) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 121.4(2) . . ?
C26 C21 P1 119.3(2) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C34 113.1(2) . . ?
C28 C27 P1 107.68(19) . . ?
C34 C27 P1 109.52(19) . . ?
C28 C27 H27 108.8 . . ?
C34 C27 H27 108.8 . . ?
P1 C27 H27 108.8 . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 C27 120.3(3) . . ?
C33 C28 C27 120.9(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C27 113.6(2) . . ?
C35 C34 H34A 108.8 . . ?
C27 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C27 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O1 C35 C36 120.5(3) . . ?
O1 C35 C34 121.7(3) . . ?
C36 C35 C34 117.8(3) . . ?
C41 C36 C37 119.4(3) . . ?
C41 C36 C35 122.2(3) . . ?
C37 C36 C35 118.4(3) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.0(3) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C51 C42 C43 118.5(3) . . ?
C51 C42 Pd2 114.1(2) . . ?
C43 C42 Pd2 127.2(2) . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 122.2(3) . . ?
C44 C45 C50 118.9(3) . . ?
C46 C45 C50 118.9(3) . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 121.1(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 118.0(3) . . ?
C49 C50 C51 123.5(3) . . ?
C45 C50 C51 118.5(3) . . ?
C42 C51 C50 121.4(3) . . ?
C42 C51 C52 116.8(2) . . ?
C50 C51 C52 121.8(2) . . ?
N2 C52 C51 107.0(2) . . ?
N2 C52 C53 111.8(3) . . ?
C51 C52 C53 109.9(3) . . ?
N2 C52 H52 109.4 . . ?
C51 C52 H52 109.4 . . ?
C53 C52 H52 109.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 H55A 109.5 . . ?
N2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 119.2(3) . . ?
C57 C56 P2 123.9(2) . . ?
C61 C56 P2 116.8(2) . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 119.2(3) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C56 120.5(3) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
C63 C62 C67 118.9(3) . . ?
C63 C62 P2 120.0(2) . . ?
C67 C62 P2 120.7(2) . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.4(3) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C69 C68 C75 113.6(3) . . ?
C69 C68 P2 108.44(19) . . ?
C75 C68 P2 110.9(2) . . ?
C69 C68 H68 107.9 . . ?
C75 C68 H68 107.9 . . ?
P2 C68 H68 107.9 . . ?
C70 C69 C74 118.1(3) . . ?
C70 C69 C68 120.9(3) . . ?
C74 C69 C68 120.9(3) . . ?
C71 C70 C69 121.2(3) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C69 120.8(3) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?
C76 C75 C68 111.6(3) . . ?
C76 C75 H75A 109.3 . . ?
C68 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C68 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
O2 C76 C77 120.8(3) . . ?
O2 C76 C75 121.1(3) . . ?
C77 C76 C75 118.1(3) . . ?
C78 C77 C82 118.9(3) . . ?
C78 C77 C76 118.7(3) . . ?
C82 C77 C76 122.4(3) . . ?
C79 C78 C77 121.2(3) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C78 C79 C80 119.5(3) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 121.1(4) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C81 C82 C77 119.4(3) . . ?
C81 C82 H82 120.3 . . ?
C77 C82 H82 120.3 . . ?
C13 N1 C14 106.5(3) . . ?
C13 N1 C11 111.4(2) . . ?
C14 N1 C11 110.2(2) . . ?
C13 N1 Pd1 115.4(2) . . ?
C14 N1 Pd1 108.04(19) . . ?
C11 N1 Pd1 105.38(18) . . ?
C54 N2 C55 107.5(3) . . ?
C54 N2 C52 110.9(2) . . ?
C55 N2 C52 109.9(2) . . ?
C54 N2 Pd2 114.22(19) . . ?
C55 N2 Pd2 109.4(2) . . ?
C52 N2 Pd2 105.00(17) . . ?
C15 P1 C21 99.53(14) . . ?
C15 P1 C27 106.81(13) . . ?
C21 P1 C27 106.72(13) . . ?
C15 P1 Pd1 115.03(9) . . ?
C21 P1 Pd1 116.04(10) . . ?
C27 P1 Pd1 111.61(10) . . ?
C62 P2 C56 98.63(14) . . ?
C62 P2 C68 106.17(13) . . ?
C56 P2 C68 106.25(13) . . ?
C62 P2 Pd2 111.40(10) . . ?
C56 P2 Pd2 115.93(10) . . ?
C68 P2 Pd2 116.59(10) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        31.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.839
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.159