# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author             
;
Juan A. Casares
IU CINQUIMA Qumica Inorgnica
QUIFIMA
Universidad de Valladolid
E47005
Valladolid
Spain
;
_publ_contact_author_email       casares@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_phone       '+34 983 423232'
_publ_contact_letter             
;
please consider this cif submission for publication in
Dalton Trans.
;

# title and author list

_publ_section_title              
;
Enthalpy of Ligand Substitution in cis Organopalladium Complexes
with Monodentate Ligands
;
loop_
_publ_author_name
'Gorka Salas'
'Juan A. Casares'
'Pablo Espinet'
_publ_contact_author_name        'Juan A. Casares'

#########################################################################

data_go418m
_database_code_depnum_ccdc_archive 'CCDC 732755'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Cl4 F6 P2 Pd'
_chemical_formula_weight         906.73

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.330(3)
_cell_length_b                   12.578(4)
_cell_length_c                   15.373(5)
_cell_angle_alpha                70.502(5)
_cell_angle_beta                 85.855(5)
_cell_angle_gamma                64.014(5)
_cell_volume                     1849.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    892
_cell_measurement_theta_min      5.638
_cell_measurement_theta_max      46.376

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8767
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         23.30
_reflns_number_total             5293
_reflns_number_gt                4848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0356P)^2^+0.9108P] 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_number_reflns         5293
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.844933(17) 0.876235(17) 0.738607(12) 0.03266(8) Uani 1 1 d . . .
P1 P 0.84476(6) 0.70016(6) 0.71977(5) 0.03733(16) Uani 1 1 d . . .
P2 P 0.61695(6) 0.99597(6) 0.71342(5) 0.03811(16) Uani 1 1 d . . .
F1 F 0.81450(16) 1.11640(15) 0.57640(10) 0.0527(4) Uani 1 1 d . . .
F2 F 0.9085(2) 0.96275(17) 0.89806(11) 0.0703(5) Uani 1 1 d . . .
F3 F 0.8720(2) 1.36224(17) 0.72524(15) 0.0818(6) Uani 1 1 d . . .
F4 F 1.08122(15) 0.88461(15) 0.61077(10) 0.0527(4) Uani 1 1 d . . .
F5 F 1.03379(16) 0.68029(17) 0.91830(11) 0.0591(4) Uani 1 1 d . . .
F6 F 1.45357(16) 0.60885(19) 0.81998(13) 0.0737(6) Uani 1 1 d . . .
Cl1 Cl 0.80881(8) 1.35983(7) 0.54432(6) 0.0664(2) Uani 1 1 d . . .
Cl2 Cl 0.92180(14) 1.18199(11) 0.91342(7) 0.0998(4) Uani 1 1 d . . .
Cl3 Cl 1.36723(8) 0.77579(9) 0.62811(6) 0.0687(2) Uani 1 1 d . . .
Cl4 Cl 1.31356(9) 0.54276(10) 0.98025(6) 0.0842(3) Uani 1 1 d . . .
C1 C 0.8644(2) 1.0310(2) 0.73760(17) 0.0368(6) Uani 1 1 d . . .
C2 C 0.8441(2) 1.1275(2) 0.65547(17) 0.0388(6) Uani 1 1 d . . .
C3 C 0.8448(3) 1.2397(2) 0.64870(19) 0.0458(7) Uani 1 1 d . . .
C4 C 0.8715(3) 1.2538(3) 0.7289(2) 0.0543(8) Uani 1 1 d . . .
C5 C 0.8951(3) 1.1604(3) 0.8132(2) 0.0546(8) Uani 1 1 d . . .
C6 C 0.8908(3) 1.0520(3) 0.81420(18) 0.0457(7) Uani 1 1 d . . .
C7 C 1.0473(2) 0.7854(2) 0.76247(17) 0.0353(6) Uani 1 1 d . . .
C8 C 1.1089(3) 0.7039(2) 0.84880(18) 0.0415(6) Uani 1 1 d . . .
C9 C 1.2435(3) 0.6434(3) 0.87039(19) 0.0478(7) Uani 1 1 d . . .
C10 C 1.3218(3) 0.6660(3) 0.8017(2) 0.0493(7) Uani 1 1 d . . .
C11 C 1.2675(3) 0.7471(3) 0.71403(19) 0.0432(6) Uani 1 1 d . . .
C12 C 1.1316(2) 0.8044(2) 0.69742(17) 0.0380(6) Uani 1 1 d . . .
C13 C 0.8394(2) 0.7264(2) 0.59569(18) 0.0403(6) Uani 1 1 d . . .
C14 C 0.8276(3) 0.6416(3) 0.5614(2) 0.0579(8) Uani 1 1 d . . .
H14 H 0.8184 0.5722 0.6018 0.069 Uiso 1 1 calc R . .
C15 C 0.8294(4) 0.6602(3) 0.4680(2) 0.0636(9) Uani 1 1 d . . .
H15 H 0.8219 0.6030 0.4457 0.076 Uiso 1 1 calc R . .
C16 C 0.8422(3) 0.7617(3) 0.4077(2) 0.0534(7) Uani 1 1 d . . .
H16 H 0.8441 0.7731 0.3447 0.064 Uiso 1 1 calc R . .
C17 C 0.8522(3) 0.8474(3) 0.4402(2) 0.0502(7) Uani 1 1 d . . .
H17 H 0.8595 0.9173 0.3990 0.060 Uiso 1 1 calc R . .
C18 C 0.8514(3) 0.8294(3) 0.53403(19) 0.0436(6) Uani 1 1 d . . .
H18 H 0.8590 0.8870 0.5558 0.052 Uiso 1 1 calc R . .
C19 C 0.9889(2) 0.5508(2) 0.76803(18) 0.0387(6) Uani 1 1 d . . .
C20 C 0.9981(3) 0.4749(3) 0.8585(2) 0.0559(8) Uani 1 1 d . . .
H20 H 0.9303 0.5013 0.8957 0.067 Uiso 1 1 calc R . .
C21 C 1.1063(3) 0.3605(3) 0.8947(2) 0.0689(10) Uani 1 1 d . . .
H21 H 1.1114 0.3113 0.9561 0.083 Uiso 1 1 calc R . .
C22 C 1.2053(3) 0.3191(3) 0.8418(2) 0.0660(9) Uani 1 1 d . . .
H22 H 1.2765 0.2405 0.8658 0.079 Uiso 1 1 calc R . .
C23 C 1.1995(3) 0.3938(3) 0.7529(2) 0.0652(9) Uani 1 1 d . . .
H23 H 1.2683 0.3665 0.7167 0.078 Uiso 1 1 calc R . .
C24 C 1.0933(3) 0.5092(3) 0.7158(2) 0.0515(7) Uani 1 1 d . . .
H24 H 1.0917 0.5596 0.6554 0.062 Uiso 1 1 calc R . .
C25 C 0.7112(3) 0.6565(3) 0.7601(2) 0.0519(7) Uani 1 1 d . . .
H25A H 0.7268 0.5816 0.7480 0.078 Uiso 1 1 calc R . .
H25B H 0.6290 0.7235 0.7280 0.078 Uiso 1 1 calc R . .
H25C H 0.7077 0.6417 0.8255 0.078 Uiso 1 1 calc R . .
C26 C 0.5255(3) 0.9408(3) 0.80472(18) 0.0435(6) Uani 1 1 d . . .
C27 C 0.5879(3) 0.8633(4) 0.8914(2) 0.0678(9) Uani 1 1 d . . .
H27 H 0.6772 0.8386 0.9030 0.081 Uiso 1 1 calc R . .
C28 C 0.5185(4) 0.8220(5) 0.9611(3) 0.0948(14) Uani 1 1 d . . .
H28 H 0.5617 0.7691 1.0194 0.114 Uiso 1 1 calc R . .
C29 C 0.3882(5) 0.8575(5) 0.9458(3) 0.0972(14) Uani 1 1 d . . .
H29 H 0.3420 0.8300 0.9935 0.117 Uiso 1 1 calc R . .
C30 C 0.3260(4) 0.9330(5) 0.8609(3) 0.0965(14) Uani 1 1 d . . .
H30 H 0.2364 0.9580 0.8503 0.116 Uiso 1 1 calc R . .
C31 C 0.3939(3) 0.9733(4) 0.7900(3) 0.0774(11) Uani 1 1 d . . .
H31 H 0.3504 1.0231 0.7314 0.093 Uiso 1 1 calc R . .
C32 C 0.5588(2) 1.1602(3) 0.70378(18) 0.0438(6) Uani 1 1 d . . .
C33 C 0.5701(3) 1.1891(3) 0.7815(2) 0.0532(7) Uani 1 1 d . . .
H33 H 0.5975 1.1255 0.8389 0.064 Uiso 1 1 calc R . .
C34 C 0.5419(4) 1.3093(3) 0.7755(3) 0.0717(10) Uani 1 1 d . . .
H34 H 0.5508 1.3263 0.8284 0.086 Uiso 1 1 calc R . .
C35 C 0.5009(4) 1.4036(3) 0.6921(3) 0.0828(12) Uani 1 1 d . . .
H35 H 0.4831 1.4848 0.6878 0.099 Uiso 1 1 calc R . .
C36 C 0.4858(3) 1.3787(3) 0.6142(3) 0.0766(11) Uani 1 1 d . . .
H36 H 0.4560 1.4435 0.5575 0.092 Uiso 1 1 calc R . .
C37 C 0.5149(3) 1.2569(3) 0.6196(2) 0.0576(8) Uani 1 1 d . . .
H37 H 0.5049 1.2405 0.5666 0.069 Uiso 1 1 calc R . .
C38 C 0.5443(3) 1.0052(3) 0.6076(2) 0.0556(8) Uani 1 1 d . . .
H38A H 0.5508 0.9243 0.6136 0.083 Uiso 1 1 calc R . .
H38B H 0.5907 1.0306 0.5562 0.083 Uiso 1 1 calc R . .
H38C H 0.4533 1.0655 0.5972 0.083 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
Pd1 0.02972(12) 0.03240(12) 0.03488(12) -0.01097(9) 0.00177(8) -0.01296(9)
P1 0.0351(3) 0.0363(4) 0.0431(4) -0.0144(3) 0.0048(3) -0.0174(3)
P2 0.0314(3) 0.0402(4) 0.0361(4) -0.0112(3) 0.0007(3) -0.0109(3)
F1 0.0661(10) 0.0539(10) 0.0368(8) -0.0125(7) 0.0002(7) -0.0265(8)
F2 0.1120(15) 0.0596(11) 0.0399(9) -0.0045(8) -0.0164(9) -0.0437(11)
F3 0.1139(16) 0.0504(11) 0.0951(15) -0.0211(10) -0.0046(12) -0.0486(12)
F4 0.0462(9) 0.0602(10) 0.0395(9) -0.0032(8) 0.0017(7) -0.0225(8)
F5 0.0493(9) 0.0702(11) 0.0438(9) -0.0048(8) 0.0090(7) -0.0254(9)
F6 0.0308(9) 0.0875(14) 0.0773(12) -0.0102(11) -0.0035(8) -0.0155(9)
Cl1 0.0694(5) 0.0456(4) 0.0647(5) 0.0055(4) -0.0006(4) -0.0249(4)
Cl2 0.1636(11) 0.0954(7) 0.0708(6) -0.0352(6) -0.0164(6) -0.0742(8)
Cl3 0.0468(4) 0.0904(6) 0.0630(5) -0.0162(4) 0.0180(4) -0.0340(4)
Cl4 0.0599(5) 0.0944(7) 0.0550(5) 0.0126(5) -0.0157(4) -0.0208(5)
C1 0.0316(13) 0.0344(14) 0.0417(14) -0.0120(12) -0.0033(11) -0.0117(11)
C2 0.0349(13) 0.0401(15) 0.0386(14) -0.0117(12) 0.0010(11) -0.0148(12)
C3 0.0426(15) 0.0343(15) 0.0496(16) -0.0026(13) 0.0010(13) -0.0156(12)
C4 0.0559(18) 0.0395(16) 0.071(2) -0.0187(15) -0.0020(15) -0.0229(14)
C5 0.066(2) 0.0497(18) 0.0539(18) -0.0190(15) -0.0081(15) -0.0269(16)
C6 0.0518(16) 0.0408(16) 0.0396(15) -0.0050(13) -0.0069(12) -0.0208(13)
C7 0.0319(13) 0.0352(14) 0.0407(14) -0.0132(12) 0.0023(11) -0.0160(11)
C8 0.0404(15) 0.0411(15) 0.0407(15) -0.0099(12) 0.0052(12) -0.0191(13)
C9 0.0392(15) 0.0470(16) 0.0444(16) -0.0054(13) -0.0054(13) -0.0138(13)
C10 0.0315(14) 0.0510(17) 0.0596(19) -0.0168(15) -0.0015(13) -0.0136(13)
C11 0.0356(14) 0.0490(16) 0.0475(16) -0.0158(13) 0.0084(12) -0.0218(13)
C12 0.0394(14) 0.0361(14) 0.0376(15) -0.0088(12) 0.0010(12) -0.0179(12)
C13 0.0369(14) 0.0377(14) 0.0451(15) -0.0153(12) -0.0020(11) -0.0136(12)
C14 0.078(2) 0.0443(17) 0.0527(18) -0.0100(14) -0.0103(16) -0.0305(16)
C15 0.090(2) 0.0534(19) 0.0535(19) -0.0205(16) -0.0092(17) -0.0327(18)
C16 0.0547(18) 0.0544(19) 0.0429(16) -0.0152(14) -0.0067(13) -0.0162(15)
C17 0.0494(16) 0.0470(17) 0.0484(17) -0.0097(14) 0.0043(13) -0.0209(14)
C18 0.0427(15) 0.0430(16) 0.0501(17) -0.0189(13) 0.0059(12) -0.0211(13)
C19 0.0391(14) 0.0389(14) 0.0422(15) -0.0152(12) 0.0042(12) -0.0196(12)
C20 0.0501(17) 0.0594(19) 0.0476(17) -0.0137(15) 0.0119(14) -0.0192(16)
C21 0.056(2) 0.067(2) 0.0512(19) -0.0004(16) 0.0020(16) -0.0125(18)
C22 0.0495(18) 0.057(2) 0.068(2) -0.0157(17) -0.0068(16) -0.0049(16)
C23 0.0376(16) 0.083(2) 0.062(2) -0.0335(19) 0.0089(15) -0.0089(17)
C24 0.0425(16) 0.0624(19) 0.0430(16) -0.0163(14) 0.0087(13) -0.0192(15)
C25 0.0415(15) 0.0521(18) 0.0680(19) -0.0209(15) 0.0119(14) -0.0263(14)
C26 0.0393(15) 0.0427(15) 0.0425(15) -0.0115(13) 0.0032(12) -0.0150(13)
C27 0.059(2) 0.091(3) 0.0481(19) -0.0142(18) 0.0020(16) -0.0349(19)
C28 0.097(3) 0.129(4) 0.045(2) 0.000(2) 0.011(2) -0.061(3)
C29 0.092(3) 0.126(4) 0.075(3) -0.017(3) 0.034(2) -0.066(3)
C30 0.053(2) 0.130(4) 0.089(3) -0.012(3) 0.018(2) -0.045(2)
C31 0.0430(18) 0.094(3) 0.069(2) -0.001(2) 0.0034(16) -0.0265(19)
C32 0.0322(14) 0.0413(15) 0.0442(16) -0.0085(13) 0.0073(12) -0.0092(12)
C33 0.0527(17) 0.0426(17) 0.0546(18) -0.0154(14) 0.0085(14) -0.0138(14)
C34 0.073(2) 0.061(2) 0.084(3) -0.033(2) 0.019(2) -0.0268(19)
C35 0.073(2) 0.049(2) 0.116(4) -0.026(2) 0.028(2) -0.0223(19)
C36 0.053(2) 0.050(2) 0.083(3) 0.0128(19) 0.0128(18) -0.0111(17)
C37 0.0465(17) 0.0483(19) 0.0537(18) -0.0021(15) 0.0068(14) -0.0111(15)
C38 0.0456(16) 0.067(2) 0.0487(17) -0.0230(15) -0.0029(13) -0.0168(15)

_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 2.048(3) . ?
Pd1 C7 2.060(2) . ?
Pd1 P1 2.3282(9) . ?
Pd1 P2 2.3317(9) . ?
P1 C19 1.818(3) . ?
P1 C13 1.825(3) . ?
P1 C25 1.827(3) . ?
P2 C26 1.815(3) . ?
P2 C38 1.822(3) . ?
P2 C32 1.828(3) . ?
F1 C2 1.350(3) . ?
F2 C6 1.355(3) . ?
F3 C4 1.348(3) . ?
F4 C12 1.351(3) . ?
F5 C8 1.354(3) . ?
F6 C10 1.345(3) . ?
Cl1 C3 1.721(3) . ?
Cl2 C5 1.720(3) . ?
Cl3 C11 1.725(3) . ?
Cl4 C9 1.724(3) . ?
C1 C6 1.369(4) . ?
C1 C2 1.377(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.380(4) . ?
C7 C12 1.369(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.366(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.384(4) . ?
C13 C18 1.382(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.384(4) . ?
C19 C20 1.380(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.353(5) . ?
C22 C23 1.363(5) . ?
C23 C24 1.377(4) . ?
C26 C27 1.374(4) . ?
C26 C31 1.377(4) . ?
C27 C28 1.379(5) . ?
C28 C29 1.355(6) . ?
C29 C30 1.350(6) . ?
C30 C31 1.374(5) . ?
C32 C37 1.383(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.372(5) . ?
C34 C35 1.362(5) . ?
C35 C36 1.374(6) . ?
C36 C37 1.392(5) . ?

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 C7 84.98(10) . . ?
C1 Pd1 P1 170.61(7) . . ?
C7 Pd1 P1 90.16(7) . . ?
C1 Pd1 P2 89.44(7) . . ?
C7 Pd1 P2 174.37(7) . . ?
P1 Pd1 P2 95.48(3) . . ?
C19 P1 C13 103.94(12) . . ?
C19 P1 C25 101.45(13) . . ?
C13 P1 C25 104.82(13) . . ?
C19 P1 Pd1 117.58(9) . . ?
C13 P1 Pd1 107.23(9) . . ?
C25 P1 Pd1 120.10(10) . . ?
C26 P2 C38 104.80(14) . . ?
C26 P2 C32 103.08(12) . . ?
C38 P2 C32 103.84(14) . . ?
C26 P2 Pd1 114.43(9) . . ?
C38 P2 Pd1 114.31(10) . . ?
C32 P2 Pd1 115.01(9) . . ?
C6 C1 C2 114.5(2) . . ?
C6 C1 Pd1 125.4(2) . . ?
C2 C1 Pd1 119.94(18) . . ?
F1 C2 C1 118.8(2) . . ?
F1 C2 C3 117.0(2) . . ?
C1 C2 C3 124.2(2) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 Cl1 120.8(2) . . ?
C2 C3 Cl1 121.5(2) . . ?
F3 C4 C5 119.3(3) . . ?
F3 C4 C3 119.5(3) . . ?
C5 C4 C3 121.2(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 Cl2 120.6(2) . . ?
C6 C5 Cl2 121.8(2) . . ?
F2 C6 C1 118.1(2) . . ?
F2 C6 C5 117.0(2) . . ?
C1 C6 C5 124.8(3) . . ?
C12 C7 C8 114.2(2) . . ?
C12 C7 Pd1 124.17(18) . . ?
C8 C7 Pd1 121.59(19) . . ?
F5 C8 C7 118.7(2) . . ?
F5 C8 C9 116.7(2) . . ?
C7 C8 C9 124.6(2) . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 Cl4 120.0(2) . . ?
C8 C9 Cl4 122.0(2) . . ?
F6 C10 C9 119.8(3) . . ?
F6 C10 C11 119.4(3) . . ?
C9 C10 C11 120.8(2) . . ?
C10 C11 C12 118.0(2) . . ?
C10 C11 Cl3 120.4(2) . . ?
C12 C11 Cl3 121.6(2) . . ?
F4 C12 C7 119.0(2) . . ?
F4 C12 C11 116.6(2) . . ?
C7 C12 C11 124.4(2) . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 P1 120.2(2) . . ?
C14 C13 P1 121.0(2) . . ?
C15 C14 C13 120.1(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.0(3) . . ?
C13 C18 C17 120.5(3) . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 P1 120.9(2) . . ?
C24 C19 P1 121.5(2) . . ?
C21 C20 C19 120.9(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 C23 119.2(3) . . ?
C22 C23 C24 121.0(3) . . ?
C23 C24 C19 120.4(3) . . ?
C27 C26 C31 118.0(3) . . ?
C27 C26 P2 120.0(2) . . ?
C31 C26 P2 121.9(2) . . ?
C26 C27 C28 120.2(3) . . ?
C29 C28 C27 120.8(4) . . ?
C30 C29 C28 119.6(4) . . ?
C29 C30 C31 120.5(4) . . ?
C30 C31 C26 120.8(3) . . ?
C37 C32 C33 118.1(3) . . ?
C37 C32 P2 122.1(2) . . ?
C33 C32 P2 119.4(2) . . ?
C34 C33 C32 121.5(3) . . ?
C35 C34 C33 120.0(4) . . ?
C34 C35 C36 120.0(4) . . ?
C35 C36 C37 120.4(3) . . ?
C32 C37 C36 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        23.30
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053

# Attachment 'CIF_6.cif'

data_go414m
_database_code_depnum_ccdc_archive 'CCDC 732756'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 Cl4 F6 P2 Pd'
_chemical_formula_weight         904.71

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'
F F 0.0171 0.0103 '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)/n

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

_cell_length_a                   10.1928(11)
_cell_length_b                   19.654(2)
_cell_length_c                   18.569(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.943(3)
_cell_angle_gamma                90.00
_cell_volume                     3711.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    544
_cell_measurement_theta_min      4.435
_cell_measurement_theta_max      36.893

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.541294
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17548
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         23.27
_reflns_number_total             5347
_reflns_number_gt                2636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0361P)^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_number_reflns         5347
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25326(6) 0.84691(3) 0.17492(4) 0.0360(2) Uani 1 1 d . . .
P1 P 0.1617(2) 0.93169(11) 0.24101(13) 0.0362(6) Uani 1 1 d . . .
P2 P 0.0434(2) 0.80021(11) 0.16852(14) 0.0373(6) Uani 1 1 d . . .
C1 C 0.4333(8) 0.8890(4) 0.1906(5) 0.038(2) Uani 1 1 d . . .
C2 C 0.4973(9) 0.9258(4) 0.1394(5) 0.044(3) Uani 1 1 d . . .
C3 C 0.6152(8) 0.9624(4) 0.1511(6) 0.042(3) Uani 1 1 d . . .
C4 C 0.6681(9) 0.9636(4) 0.2212(7) 0.054(3) Uani 1 1 d . . .
C5 C 0.6161(8) 0.9287(4) 0.2770(6) 0.050(3) Uani 1 1 d . . .
C6 C 0.5007(9) 0.8923(4) 0.2582(6) 0.045(3) Uani 1 1 d . . .
C7 C 0.3345(8) 0.7768(4) 0.1088(5) 0.040(2) Uani 1 1 d . . .
C8 C 0.3053(9) 0.7775(4) 0.0360(6) 0.048(3) Uani 1 1 d . . .
C9 C 0.3555(11) 0.7321(5) -0.0133(6) 0.067(3) Uani 1 1 d . . .
C10 C 0.4393(12) 0.6840(5) 0.0147(7) 0.068(4) Uani 1 1 d . . .
C11 C 0.4752(10) 0.6786(4) 0.0858(7) 0.064(3) Uani 1 1 d . . .
C12 C 0.4201(10) 0.7257(5) 0.1331(6) 0.052(3) Uani 1 1 d . . .
C13 C 0.2396(7) 0.9716(4) 0.3200(5) 0.032(2) Uani 1 1 d . . .
C14 C 0.2142(9) 0.9568(5) 0.3899(6) 0.060(3) Uani 1 1 d . . .
H14 H 0.1519 0.9237 0.3981 0.072 Uiso 1 1 calc R . .
C15 C 0.2769(12) 0.9889(6) 0.4480(6) 0.088(4) Uani 1 1 d . . .
H15 H 0.2563 0.9775 0.4945 0.106 Uiso 1 1 calc R . .
C16 C 0.3681(11) 1.0368(5) 0.4382(6) 0.078(4) Uani 1 1 d . . .
H16 H 0.4106 1.0586 0.4776 0.094 Uiso 1 1 calc R . .
C17 C 0.3976(10) 1.0530(5) 0.3699(7) 0.068(3) Uani 1 1 d . . .
H17 H 0.4601 1.0864 0.3628 0.082 Uiso 1 1 calc R . .
C18 C 0.3358(9) 1.0206(4) 0.3113(5) 0.047(3) Uani 1 1 d . . .
H18 H 0.3587 1.0317 0.2651 0.056 Uiso 1 1 calc R . .
C19 C 0.1096(7) 1.0015(4) 0.1822(5) 0.036(2) Uani 1 1 d . . .
C20 C 0.1304(8) 0.9992(4) 0.1089(6) 0.052(3) Uani 1 1 d . . .
H20 H 0.1735 0.9622 0.0900 0.063 Uiso 1 1 calc R . .
C21 C 0.0868(9) 1.0522(5) 0.0642(6) 0.062(3) Uani 1 1 d . . .
H21 H 0.1000 1.0505 0.0151 0.075 Uiso 1 1 calc R . .
C22 C 0.0248(9) 1.1068(5) 0.0915(6) 0.061(3) Uani 1 1 d . . .
H22 H -0.0028 1.1425 0.0613 0.073 Uiso 1 1 calc R . .
C23 C 0.0030(9) 1.1092(5) 0.1634(7) 0.060(3) Uani 1 1 d . . .
H23 H -0.0421 1.1459 0.1816 0.072 Uiso 1 1 calc R . .
C24 C 0.0472(7) 1.0579(4) 0.2087(5) 0.043(2) Uani 1 1 d . . .
H24 H 0.0351 1.0609 0.2578 0.051 Uiso 1 1 calc R . .
C25 C 0.0395(8) 0.7291(4) 0.2314(5) 0.039(2) Uani 1 1 d . . .
C26 C 0.1470(8) 0.7128(4) 0.2744(5) 0.045(3) Uani 1 1 d . . .
H26 H 0.2254 0.7360 0.2696 0.054 Uiso 1 1 calc R . .
C27 C 0.1421(9) 0.6625(4) 0.3249(5) 0.053(3) Uani 1 1 d . . .
H27 H 0.2160 0.6523 0.3551 0.064 Uiso 1 1 calc R . .
C28 C 0.0251(11) 0.6265(4) 0.3309(6) 0.058(3) Uani 1 1 d . . .
H28 H 0.0214 0.5920 0.3649 0.070 Uiso 1 1 calc R . .
C29 C -0.0823(10) 0.6418(5) 0.2875(6) 0.059(3) Uani 1 1 d . . .
H29 H -0.1602 0.6182 0.2926 0.070 Uiso 1 1 calc R . .
C30 C -0.0784(8) 0.6919(4) 0.2356(5) 0.050(3) Uani 1 1 d . . .
H30 H -0.1514 0.7009 0.2042 0.060 Uiso 1 1 calc R . .
C31 C -0.0496(9) 0.7716(4) 0.0878(5) 0.044(2) Uani 1 1 d . . .
C32 C 0.0035(10) 0.7204(5) 0.0472(6) 0.059(3) Uani 1 1 d . . .
H32 H 0.0857 0.7025 0.0613 0.070 Uiso 1 1 calc R . .
C33 C -0.0645(12) 0.6966(5) -0.0131(7) 0.075(3) Uani 1 1 d . . .
H33 H -0.0276 0.6621 -0.0395 0.090 Uiso 1 1 calc R . .
C34 C -0.1856(13) 0.7216(6) -0.0363(6) 0.081(4) Uani 1 1 d . . .
H34 H -0.2304 0.7051 -0.0780 0.097 Uiso 1 1 calc R . .
C35 C -0.2388(11) 0.7719(6) 0.0038(7) 0.077(3) Uani 1 1 d . . .
H35 H -0.3210 0.7896 -0.0107 0.092 Uiso 1 1 calc R . .
C36 C -0.1728(10) 0.7964(5) 0.0649(6) 0.063(3) Uani 1 1 d . . .
H36 H -0.2111 0.8302 0.0915 0.076 Uiso 1 1 calc R . .
C37 C 0.0099(7) 0.8971(4) 0.2724(5) 0.039(2) Uani 1 1 d . . .
H37A H 0.0293 0.8643 0.3107 0.046 Uiso 1 1 calc R . .
H37B H -0.0433 0.9332 0.2909 0.046 Uiso 1 1 calc R . .
C38 C -0.0635(8) 0.8625(4) 0.2072(5) 0.048(3) Uani 1 1 d . . .
H38A H -0.0902 0.8964 0.1712 0.058 Uiso 1 1 calc R . .
H38B H -0.1419 0.8402 0.2223 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.6868(2) 1.00238(13) 0.08310(16) 0.0837(10) Uani 1 1 d . . .
Cl2 Cl 0.6855(2) 0.93474(14) 0.36267(17) 0.0807(9) Uani 1 1 d . . .
Cl3 Cl 0.3132(4) 0.73741(16) -0.10368(18) 0.1189(13) Uani 1 1 d . . .
Cl4 Cl 0.5894(3) 0.61906(15) 0.1193(2) 0.1205(15) Uani 1 1 d . . .
F1 F 0.4434(5) 0.9246(2) 0.0706(3) 0.0680(17) Uani 1 1 d . . .
F2 F 0.7767(4) 1.0017(2) 0.2356(3) 0.0748(18) Uani 1 1 d . . .
F3 F 0.4501(4) 0.8583(2) 0.3137(3) 0.0612(15) Uani 1 1 d . . .
F4 F 0.2266(5) 0.8272(3) 0.0075(3) 0.0680(16) Uani 1 1 d . . .
F5 F 0.4910(7) 0.6380(3) -0.0308(4) 0.118(3) Uani 1 1 d . . .
F6 F 0.4581(6) 0.7210(3) 0.2030(4) 0.0812(19) 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 0.0387(4) 0.0367(4) 0.0330(5) -0.0003(4) 0.0062(3) 0.0020(3)
P1 0.0388(13) 0.0349(14) 0.0355(18) 0.0004(11) 0.0063(13) -0.0031(10)
P2 0.0414(14) 0.0364(15) 0.0339(18) -0.0043(12) 0.0011(13) 0.0002(11)
C1 0.048(6) 0.037(5) 0.031(7) 0.009(4) 0.013(5) 0.012(4)
C2 0.059(7) 0.045(6) 0.032(7) 0.006(5) 0.020(6) 0.017(5)
C3 0.024(5) 0.031(5) 0.074(9) 0.010(5) 0.019(6) 0.004(4)
C4 0.030(6) 0.040(6) 0.093(11) -0.007(6) -0.001(7) 0.000(4)
C5 0.037(6) 0.058(7) 0.055(8) 0.000(5) 0.003(6) 0.004(5)
C6 0.042(6) 0.045(6) 0.048(8) 0.010(5) 0.010(6) 0.004(5)
C7 0.047(6) 0.043(6) 0.031(7) -0.002(5) -0.001(5) 0.002(4)
C8 0.065(7) 0.031(6) 0.049(8) -0.006(5) 0.009(6) -0.004(5)
C9 0.094(8) 0.056(7) 0.055(9) -0.010(6) 0.034(7) -0.014(6)
C10 0.099(9) 0.040(7) 0.073(10) -0.001(6) 0.054(9) 0.003(6)
C11 0.070(7) 0.041(7) 0.086(10) 0.012(6) 0.036(8) 0.012(5)
C12 0.067(7) 0.051(7) 0.039(8) 0.013(6) 0.018(6) 0.014(5)
C13 0.028(5) 0.038(5) 0.028(6) 0.001(5) 0.003(4) -0.005(4)
C14 0.078(8) 0.064(7) 0.040(8) 0.008(6) 0.015(7) -0.025(5)
C15 0.132(11) 0.092(9) 0.040(9) -0.004(7) -0.002(8) -0.050(8)
C16 0.123(10) 0.065(8) 0.045(9) -0.009(6) -0.009(8) -0.038(7)
C17 0.087(8) 0.057(7) 0.062(10) -0.005(7) 0.008(8) -0.016(6)
C18 0.067(7) 0.042(6) 0.031(7) 0.003(5) -0.001(6) 0.002(5)
C19 0.036(5) 0.031(5) 0.042(7) 0.003(4) 0.004(5) -0.008(4)
C20 0.060(6) 0.049(7) 0.047(8) 0.001(5) -0.001(6) 0.011(5)
C21 0.083(8) 0.066(8) 0.036(8) 0.006(6) -0.004(6) -0.002(6)
C22 0.061(7) 0.055(7) 0.064(9) 0.020(6) -0.016(7) -0.011(5)
C23 0.049(6) 0.044(7) 0.087(10) 0.000(6) 0.009(7) 0.008(5)
C24 0.047(6) 0.043(6) 0.038(7) 0.003(5) 0.004(5) 0.006(5)
C25 0.042(6) 0.041(6) 0.033(7) -0.004(4) 0.004(5) -0.002(4)
C26 0.043(6) 0.040(6) 0.051(8) 0.003(5) 0.005(6) -0.003(4)
C27 0.057(6) 0.049(6) 0.054(8) 0.000(6) 0.002(6) 0.008(5)
C28 0.083(8) 0.048(7) 0.043(8) 0.013(5) 0.004(7) 0.006(6)
C29 0.065(7) 0.057(8) 0.055(9) 0.003(6) 0.004(6) -0.012(5)
C30 0.049(6) 0.052(6) 0.048(8) -0.004(5) -0.003(5) -0.003(5)
C31 0.052(6) 0.045(6) 0.035(7) 0.004(5) 0.004(5) -0.006(5)
C32 0.074(7) 0.054(7) 0.046(8) -0.014(6) -0.005(7) -0.002(5)
C33 0.095(10) 0.066(8) 0.060(10) 0.001(7) -0.009(8) 0.008(7)
C34 0.136(12) 0.068(9) 0.035(9) -0.009(6) -0.028(8) -0.033(8)
C35 0.085(9) 0.077(9) 0.063(10) 0.001(7) -0.039(8) -0.009(7)
C36 0.071(8) 0.066(7) 0.052(9) 0.001(6) -0.011(7) 0.003(6)
C37 0.045(5) 0.030(5) 0.042(7) -0.004(4) 0.007(5) 0.008(4)
C38 0.039(5) 0.049(6) 0.057(8) -0.010(5) 0.009(5) -0.002(4)
Cl1 0.0782(19) 0.085(2) 0.094(3) 0.0245(17) 0.0459(19) -0.0053(15)
Cl2 0.0614(17) 0.110(2) 0.067(3) -0.0088(17) -0.0188(17) 0.0009(15)
Cl3 0.209(4) 0.107(3) 0.043(2) -0.0167(18) 0.030(3) -0.023(2)
Cl4 0.129(3) 0.089(2) 0.151(4) 0.030(2) 0.070(3) 0.065(2)
F1 0.078(4) 0.084(4) 0.043(4) 0.010(3) 0.017(4) -0.010(3)
F2 0.041(3) 0.058(4) 0.125(6) 0.005(3) 0.003(3) -0.009(3)
F3 0.054(3) 0.078(4) 0.050(4) 0.023(3) 0.002(3) -0.004(3)
F4 0.090(4) 0.067(4) 0.047(4) 0.004(3) -0.001(3) 0.010(3)
F5 0.164(6) 0.084(5) 0.115(6) -0.036(4) 0.085(5) 0.017(4)
F6 0.091(4) 0.091(4) 0.063(5) 0.022(4) 0.013(4) 0.031(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(9) . ?
Pd1 C7 2.057(8) . ?
Pd1 P1 2.304(2) . ?
Pd1 P2 2.323(2) . ?
P1 C13 1.799(9) . ?
P1 C19 1.811(9) . ?
P1 C37 1.823(7) . ?
P2 C31 1.808(10) . ?
P2 C38 1.819(7) . ?
P2 C25 1.823(9) . ?
C1 C6 1.390(12) . ?
C1 C2 1.392(10) . ?
C2 F1 1.355(10) . ?
C2 C3 1.405(11) . ?
C3 C4 1.374(13) . ?
C3 Cl1 1.693(8) . ?
C4 F2 1.348(9) . ?
C4 C5 1.380(12) . ?
C5 C6 1.400(12) . ?
C5 Cl2 1.700(10) . ?
C6 F3 1.358(9) . ?
C7 C8 1.365(12) . ?
C7 C12 1.385(11) . ?
C8 F4 1.349(10) . ?
C8 C9 1.400(12) . ?
C9 C10 1.352(14) . ?
C9 Cl3 1.707(11) . ?
C10 C11 1.350(15) . ?
C10 F5 1.368(10) . ?
C11 C12 1.419(12) . ?
C11 Cl4 1.735(10) . ?
C12 F6 1.333(11) . ?
C13 C14 1.371(11) . ?
C13 C18 1.393(10) . ?
C14 C15 1.371(13) . ?
C15 C16 1.344(12) . ?
C16 C17 1.361(12) . ?
C17 C18 1.374(12) . ?
C19 C24 1.385(10) . ?
C19 C20 1.393(11) . ?
C20 C21 1.386(12) . ?
C21 C22 1.361(12) . ?
C22 C23 1.369(12) . ?
C23 C24 1.370(12) . ?
C25 C26 1.350(11) . ?
C25 C30 1.414(10) . ?
C26 C27 1.364(11) . ?
C27 C28 1.397(11) . ?
C28 C29 1.348(12) . ?
C29 C30 1.380(11) . ?
C31 C36 1.386(11) . ?
C31 C32 1.388(11) . ?
C32 C33 1.360(13) . ?
C33 C34 1.371(14) . ?
C34 C35 1.372(13) . ?
C35 C36 1.365(13) . ?
C37 C38 1.538(11) . ?

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 C7 87.8(3) . . ?
C1 Pd1 P1 91.4(2) . . ?
C7 Pd1 P1 175.2(3) . . ?
C1 Pd1 P2 174.5(3) . . ?
C7 Pd1 P2 96.4(2) . . ?
P1 Pd1 P2 84.72(8) . . ?
C13 P1 C19 104.8(4) . . ?
C13 P1 C37 103.8(4) . . ?
C19 P1 C37 104.8(4) . . ?
C13 P1 Pd1 125.3(3) . . ?
C19 P1 Pd1 109.9(3) . . ?
C37 P1 Pd1 106.5(3) . . ?
C31 P2 C38 104.0(4) . . ?
C31 P2 C25 105.0(4) . . ?
C38 P2 C25 102.9(4) . . ?
C31 P2 Pd1 126.4(3) . . ?
C38 P2 Pd1 106.8(3) . . ?
C25 P2 Pd1 109.3(3) . . ?
C6 C1 C2 111.6(9) . . ?
C6 C1 Pd1 122.5(6) . . ?
C2 C1 Pd1 125.4(8) . . ?
F1 C2 C1 117.2(9) . . ?
F1 C2 C3 116.2(8) . . ?
C1 C2 C3 126.6(10) . . ?
C4 C3 C2 115.5(8) . . ?
C4 C3 Cl1 122.5(8) . . ?
C2 C3 Cl1 122.0(9) . . ?
F2 C4 C3 117.5(10) . . ?
F2 C4 C5 118.6(11) . . ?
C3 C4 C5 123.9(9) . . ?
C4 C5 C6 115.3(10) . . ?
C4 C5 Cl2 120.8(8) . . ?
C6 C5 Cl2 123.9(8) . . ?
F3 C6 C1 118.1(8) . . ?
F3 C6 C5 114.8(10) . . ?
C1 C6 C5 127.1(9) . . ?
C8 C7 C12 114.8(9) . . ?
C8 C7 Pd1 121.0(7) . . ?
C12 C7 Pd1 124.1(8) . . ?
F4 C8 C7 118.6(8) . . ?
F4 C8 C9 116.1(10) . . ?
C7 C8 C9 125.2(10) . . ?
C10 C9 C8 116.4(11) . . ?
C10 C9 Cl3 122.0(9) . . ?
C8 C9 Cl3 121.6(10) . . ?
C11 C10 C9 123.5(10) . . ?
C11 C10 F5 117.5(11) . . ?
C9 C10 F5 119.0(12) . . ?
C10 C11 C12 117.5(10) . . ?
C10 C11 Cl4 122.3(9) . . ?
C12 C11 Cl4 120.1(10) . . ?
F6 C12 C7 120.1(9) . . ?
F6 C12 C11 117.2(9) . . ?
C7 C12 C11 122.6(10) . . ?
C14 C13 C18 115.9(9) . . ?
C14 C13 P1 125.3(7) . . ?
C18 C13 P1 118.8(7) . . ?
C15 C14 C13 122.7(9) . . ?
C16 C15 C14 120.3(11) . . ?
C15 C16 C17 119.4(10) . . ?
C16 C17 C18 120.7(10) . . ?
C17 C18 C13 121.1(9) . . ?
C24 C19 C20 118.5(8) . . ?
C24 C19 P1 121.0(7) . . ?
C20 C19 P1 120.4(6) . . ?
C21 C20 C19 119.8(8) . . ?
C22 C21 C20 120.5(10) . . ?
C21 C22 C23 120.1(10) . . ?
C22 C23 C24 120.3(9) . . ?
C23 C24 C19 120.7(9) . . ?
C26 C25 C30 120.2(8) . . ?
C26 C25 P2 120.6(6) . . ?
C30 C25 P2 119.3(7) . . ?
C25 C26 C27 120.8(8) . . ?
C26 C27 C28 119.6(9) . . ?
C29 C28 C27 120.1(9) . . ?
C28 C29 C30 121.0(9) . . ?
C29 C30 C25 118.3(9) . . ?
C36 C31 C32 117.8(10) . . ?
C36 C31 P2 123.9(8) . . ?
C32 C31 P2 118.3(8) . . ?
C33 C32 C31 120.1(10) . . ?
C32 C33 C34 122.1(11) . . ?
C33 C34 C35 118.0(11) . . ?
C36 C35 C34 121.0(11) . . ?
C35 C36 C31 121.0(10) . . ?
C38 C37 P1 106.9(5) . . ?
C37 C38 P2 109.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.099

#########################################################################

data_go446m
_database_code_depnum_ccdc_archive 'CCDC 732757'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 Cl4 F6 Fe P2 Pd'
_chemical_formula_weight         1060.67

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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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)/n

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

_cell_length_a                   16.707(4)
_cell_length_b                   14.682(4)
_cell_length_c                   18.509(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.402(4)
_cell_angle_gamma                90.00
_cell_volume                     4166.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    995
_cell_measurement_theta_min      6.045
_cell_measurement_theta_max      55.473

_exptl_crystal_description       PRISM
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.821621
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41333
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         28.33
_reflns_number_total             10379
_reflns_number_gt                8027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0356P)^2^+2.3658P] 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_number_reflns         10379
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
Pd Pd 0.496940(11) 0.022571(11) 0.765185(10) 0.02894(5) Uani 1 1 d . . .
P1 P 0.48538(4) 0.17887(4) 0.78376(4) 0.03075(13) Uani 1 1 d . . .
P2 P 0.64835(4) 0.01451(4) 0.79495(3) 0.03017(12) Uani 1 1 d . . .
Fe Fe 0.69263(2) 0.19642(2) 0.91523(2) 0.03658(9) Uani 1 1 d . . .
C1 C 0.36596(15) 0.01078(15) 0.74073(14) 0.0327(5) Uani 1 1 d . . .
C2 C 0.33371(17) 0.00967(16) 0.79865(15) 0.0368(5) Uani 1 1 d . . .
C3 C 0.24596(18) 0.00228(17) 0.78317(16) 0.0409(6) Uani 1 1 d . . .
C4 C 0.18777(17) -0.00478(17) 0.70599(17) 0.0415(6) Uani 1 1 d . . .
C5 C 0.21574(16) -0.00307(17) 0.64560(15) 0.0377(5) Uani 1 1 d . . .
C6 C 0.30421(17) 0.00434(17) 0.66477(15) 0.0378(5) Uani 1 1 d . . .
C7 C 0.49547(15) -0.11793(16) 0.75868(14) 0.0349(5) Uani 1 1 d . . .
C8 C 0.50591(16) -0.16786(17) 0.82484(15) 0.0392(5) Uani 1 1 d . . .
C9 C 0.51057(17) -0.26201(18) 0.82948(17) 0.0445(6) Uani 1 1 d . . .
C10 C 0.50501(17) -0.30912(17) 0.76349(19) 0.0475(7) Uani 1 1 d . . .
C11 C 0.49239(17) -0.26464(18) 0.69446(17) 0.0430(6) Uani 1 1 d . . .
C12 C 0.48661(16) -0.17019(17) 0.69378(16) 0.0387(5) Uani 1 1 d . . .
C21 C 0.38288(15) 0.21962(15) 0.78502(14) 0.0335(5) Uani 1 1 d . . .
C22 C 0.37582(17) 0.24114(18) 0.85517(16) 0.0416(6) Uani 1 1 d . . .
H22 H 0.4246 0.2380 0.9024 0.050 Uiso 1 1 calc R . .
C23 C 0.2963(2) 0.26727(19) 0.85484(18) 0.0489(7) Uani 1 1 d . . .
H23 H 0.2920 0.2829 0.9019 0.059 Uiso 1 1 calc R . .
C24 C 0.22397(19) 0.2704(2) 0.7860(2) 0.0532(7) Uani 1 1 d . . .
H24 H 0.1704 0.2870 0.7864 0.064 Uiso 1 1 calc R . .
C25 C 0.22994(18) 0.2491(2) 0.71624(18) 0.0508(7) Uani 1 1 d . . .
H25 H 0.1805 0.2512 0.6695 0.061 Uiso 1 1 calc R . .
C26 C 0.30895(17) 0.22465(18) 0.71517(16) 0.0419(6) Uani 1 1 d . . .
H26 H 0.3129 0.2114 0.6676 0.050 Uiso 1 1 calc R . .
C31 C 0.50065(14) 0.25387(16) 0.71185(14) 0.0329(5) Uani 1 1 d . . .
C32 C 0.49239(18) 0.34740(19) 0.71433(17) 0.0476(6) Uani 1 1 d . . .
H32 H 0.4760 0.3734 0.7522 0.057 Uiso 1 1 calc R . .
C33 C 0.5083(2) 0.4027(2) 0.66096(19) 0.0589(8) Uani 1 1 d . . .
H33 H 0.5029 0.4655 0.6632 0.071 Uiso 1 1 calc R . .
C34 C 0.5321(2) 0.3647(2) 0.60472(19) 0.0621(9) Uani 1 1 d . . .
H34 H 0.5447 0.4019 0.5700 0.075 Uiso 1 1 calc R . .
C35 C 0.53724(19) 0.2717(2) 0.59964(17) 0.0551(8) Uani 1 1 d . . .
H35 H 0.5514 0.2459 0.5603 0.066 Uiso 1 1 calc R . .
C36 C 0.52146(17) 0.21661(19) 0.65294(15) 0.0430(6) Uani 1 1 d . . .
H36 H 0.5249 0.1537 0.6492 0.052 Uiso 1 1 calc R . .
C41 C 0.56323(15) 0.21073(16) 0.87995(14) 0.0344(5) Uani 1 1 d . . .
C42 C 0.59464(17) 0.14628(18) 0.94265(15) 0.0413(6) Uani 1 1 d . . .
H42 H 0.5774 0.0857 0.9402 0.050 Uiso 1 1 calc R . .
C43 C 0.6565(2) 0.1905(2) 1.00917(16) 0.0544(7) Uani 1 1 d . . .
H43 H 0.6875 0.1638 1.0579 0.065 Uiso 1 1 calc R . .
C44 C 0.6632(2) 0.2815(2) 0.98928(18) 0.0565(8) Uani 1 1 d . . .
H44 H 0.6993 0.3253 1.0227 0.068 Uiso 1 1 calc R . .
C45 C 0.60583(18) 0.29549(18) 0.90970(16) 0.0456(6) Uani 1 1 d . . .
H45 H 0.5974 0.3499 0.8819 0.055 Uiso 1 1 calc R . .
C51 C 0.72234(15) 0.10452(16) 0.84914(14) 0.0350(5) Uani 1 1 d . . .
C52 C 0.78927(17) 0.10477(19) 0.92716(16) 0.0459(6) Uani 1 1 d . . .
H52 H 0.8064 0.0553 0.9613 0.055 Uiso 1 1 calc R . .
C53 C 0.82479(18) 0.1940(2) 0.94296(18) 0.0526(7) Uani 1 1 d . . .
H53 H 0.8688 0.2132 0.9898 0.063 Uiso 1 1 calc R . .
C54 C 0.78282(19) 0.2480(2) 0.87660(18) 0.0517(7) Uani 1 1 d . . .
H54 H 0.7943 0.3091 0.8717 0.062 Uiso 1 1 calc R . .
C55 C 0.71987(16) 0.19405(17) 0.81802(16) 0.0390(5) Uani 1 1 d . . .
H55 H 0.6832 0.2135 0.7679 0.047 Uiso 1 1 calc R . .
C61 C 0.67846(16) 0.00519(15) 0.71060(14) 0.0332(5) Uani 1 1 d . . .
C62 C 0.76579(17) 0.00535(18) 0.72240(17) 0.0429(6) Uani 1 1 d . . .
H62 H 0.8087 0.0069 0.7733 0.051 Uiso 1 1 calc R . .
C63 C 0.7892(2) 0.0032(2) 0.65898(19) 0.0508(7) Uani 1 1 d . . .
H63 H 0.8479 0.0031 0.6673 0.061 Uiso 1 1 calc R . .
C64 C 0.7265(2) 0.0012(2) 0.58344(19) 0.0561(8) Uani 1 1 d . . .
H64 H 0.7428 0.0002 0.5409 0.067 Uiso 1 1 calc R . .
C65 C 0.6404(2) 0.0006(2) 0.57103(17) 0.0531(7) Uani 1 1 d . . .
H65 H 0.5980 -0.0010 0.5199 0.064 Uiso 1 1 calc R . .
C66 C 0.61543(18) 0.00250(18) 0.63440(15) 0.0410(6) Uani 1 1 d . . .
H66 H 0.5566 0.0020 0.6256 0.049 Uiso 1 1 calc R . .
C71 C 0.69526(15) -0.08677(16) 0.85354(14) 0.0339(5) Uani 1 1 d . . .
C72 C 0.71390(17) -0.16443(17) 0.82048(16) 0.0419(6) Uani 1 1 d . . .
H72 H 0.7068 -0.1642 0.7680 0.050 Uiso 1 1 calc R . .
C73 C 0.7430(2) -0.24238(19) 0.86544(19) 0.0536(7) Uani 1 1 d . . .
H73 H 0.7545 -0.2944 0.8426 0.064 Uiso 1 1 calc R . .
C74 C 0.7551(2) -0.2439(2) 0.9426(2) 0.0625(9) Uani 1 1 d . . .
H74 H 0.7755 -0.2963 0.9725 0.075 Uiso 1 1 calc R . .
C75 C 0.7368(2) -0.1671(2) 0.97589(19) 0.0633(9) Uani 1 1 d . . .
H75 H 0.7456 -0.1674 1.0288 0.076 Uiso 1 1 calc R . .
C76 C 0.7058(2) -0.08978(19) 0.93164(16) 0.0482(7) Uani 1 1 d . . .
H76 H 0.6916 -0.0391 0.9543 0.058 Uiso 1 1 calc R . .
Cl3 Cl 0.20885(6) 0.00255(7) 0.85756(5) 0.0660(2) Uani 1 1 d . . .
Cl5 Cl 0.14152(5) -0.01271(6) 0.54950(4) 0.05821(19) Uani 1 1 d . . .
Cl9 Cl 0.52272(7) -0.31861(6) 0.91461(5) 0.0742(3) Uani 1 1 d . . .
Cl11 Cl 0.48405(7) -0.32510(6) 0.61221(6) 0.0736(3) Uani 1 1 d . . .
F2 F 0.38902(11) 0.01802(12) 0.87453(9) 0.0513(4) Uani 1 1 d . . .
F4 F 0.10255(10) -0.01365(13) 0.68924(11) 0.0603(5) Uani 1 1 d . . .
F6 F 0.33094(11) 0.00708(13) 0.60475(9) 0.0580(4) Uani 1 1 d . . .
F8 F 0.51176(12) -0.12283(11) 0.89030(9) 0.0569(4) Uani 1 1 d . . .
F10 F 0.51072(12) -0.40035(11) 0.76613(12) 0.0665(5) Uani 1 1 d . . .
F12 F 0.47164(12) -0.12910(11) 0.62425(9) 0.0554(4) 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
Pd 0.02933(9) 0.02793(9) 0.03021(9) -0.00145(7) 0.01250(7) -0.00008(7)
P1 0.0304(3) 0.0296(3) 0.0325(3) -0.0015(2) 0.0127(2) 0.0024(2)
P2 0.0305(3) 0.0295(3) 0.0307(3) -0.0018(2) 0.0124(2) 0.0014(2)
Fe 0.03470(19) 0.03425(18) 0.03390(18) -0.00602(14) 0.00633(15) 0.00102(14)
C1 0.0336(12) 0.0294(11) 0.0350(12) -0.0035(9) 0.0134(10) -0.0033(9)
C2 0.0404(13) 0.0340(12) 0.0361(13) -0.0019(10) 0.0156(11) -0.0005(10)
C3 0.0446(14) 0.0390(13) 0.0487(15) 0.0006(11) 0.0286(13) -0.0006(11)
C4 0.0347(13) 0.0344(13) 0.0576(17) 0.0021(11) 0.0208(12) -0.0014(10)
C5 0.0350(13) 0.0354(12) 0.0379(13) -0.0034(10) 0.0094(10) -0.0039(10)
C6 0.0384(13) 0.0391(13) 0.0389(13) -0.0042(10) 0.0185(11) -0.0012(10)
C7 0.0281(11) 0.0308(11) 0.0435(13) -0.0013(10) 0.0117(10) -0.0012(9)
C8 0.0373(13) 0.0362(13) 0.0446(14) -0.0009(11) 0.0167(11) -0.0021(10)
C9 0.0411(14) 0.0393(14) 0.0521(16) 0.0100(12) 0.0173(12) -0.0019(11)
C10 0.0408(15) 0.0271(12) 0.0733(19) 0.0008(12) 0.0214(14) -0.0013(10)
C11 0.0415(14) 0.0361(13) 0.0551(16) -0.0096(12) 0.0232(12) -0.0039(11)
C12 0.0354(13) 0.0361(13) 0.0462(14) -0.0029(11) 0.0181(11) -0.0044(10)
C21 0.0339(12) 0.0300(11) 0.0394(13) 0.0012(9) 0.0177(10) 0.0034(9)
C22 0.0444(14) 0.0413(14) 0.0440(14) -0.0010(11) 0.0227(12) 0.0039(11)
C23 0.0584(18) 0.0455(15) 0.0590(18) -0.0009(13) 0.0404(15) 0.0034(13)
C24 0.0453(16) 0.0460(16) 0.081(2) 0.0098(15) 0.0392(16) 0.0090(12)
C25 0.0343(14) 0.0608(18) 0.0550(17) 0.0149(14) 0.0152(12) 0.0097(12)
C26 0.0386(14) 0.0482(15) 0.0411(14) 0.0044(11) 0.0181(11) 0.0050(11)
C31 0.0281(11) 0.0350(12) 0.0335(11) 0.0023(9) 0.0101(9) 0.0020(9)
C32 0.0534(17) 0.0388(14) 0.0524(16) 0.0029(12) 0.0230(13) 0.0027(12)
C33 0.066(2) 0.0429(16) 0.064(2) 0.0100(14) 0.0214(16) -0.0086(14)
C34 0.0528(18) 0.077(2) 0.0541(18) 0.0226(17) 0.0186(15) -0.0121(16)
C35 0.0476(16) 0.081(2) 0.0412(15) 0.0111(15) 0.0227(13) 0.0114(15)
C36 0.0403(14) 0.0498(15) 0.0387(13) 0.0040(11) 0.0153(11) 0.0117(11)
C41 0.0339(12) 0.0341(12) 0.0324(12) -0.0032(9) 0.0102(10) 0.0059(9)
C42 0.0467(15) 0.0420(14) 0.0367(13) 0.0014(11) 0.0180(11) 0.0076(11)
C43 0.0620(19) 0.0640(19) 0.0328(13) -0.0054(13) 0.0143(13) 0.0131(15)
C44 0.0545(17) 0.0531(17) 0.0484(16) -0.0211(14) 0.0063(14) 0.0062(14)
C45 0.0476(15) 0.0343(13) 0.0481(15) -0.0082(11) 0.0118(12) 0.0058(11)
C51 0.0295(11) 0.0354(12) 0.0382(12) -0.0037(10) 0.0114(10) 0.0006(9)
C52 0.0349(13) 0.0473(15) 0.0456(15) -0.0023(12) 0.0054(11) 0.0083(11)
C53 0.0328(14) 0.0579(18) 0.0539(17) -0.0145(14) 0.0033(12) -0.0032(12)
C54 0.0435(15) 0.0439(15) 0.0663(19) -0.0092(14) 0.0203(14) -0.0117(12)
C55 0.0352(13) 0.0384(13) 0.0430(14) -0.0026(11) 0.0150(11) -0.0038(10)
C61 0.0353(12) 0.0296(11) 0.0377(12) -0.0009(9) 0.0177(10) 0.0013(9)
C62 0.0382(14) 0.0470(15) 0.0451(15) -0.0040(11) 0.0184(12) -0.0007(11)
C63 0.0505(16) 0.0515(16) 0.0639(19) -0.0072(14) 0.0372(15) -0.0058(13)
C64 0.079(2) 0.0541(17) 0.0514(18) -0.0015(13) 0.0430(17) -0.0015(15)
C65 0.064(2) 0.0592(18) 0.0335(14) -0.0009(12) 0.0163(13) 0.0042(14)
C66 0.0399(14) 0.0441(14) 0.0369(13) -0.0007(11) 0.0128(11) 0.0012(11)
C71 0.0316(12) 0.0330(12) 0.0357(12) 0.0010(9) 0.0119(10) 0.0014(9)
C72 0.0433(14) 0.0396(13) 0.0473(15) -0.0018(11) 0.0228(12) 0.0033(11)
C73 0.0569(18) 0.0350(14) 0.075(2) 0.0039(14) 0.0319(16) 0.0088(12)
C74 0.075(2) 0.0442(17) 0.069(2) 0.0202(15) 0.0291(18) 0.0130(15)
C75 0.089(3) 0.0538(18) 0.0447(17) 0.0133(14) 0.0246(17) 0.0038(17)
C76 0.0650(18) 0.0391(14) 0.0437(15) 0.0001(11) 0.0252(14) 0.0040(13)
Cl3 0.0623(5) 0.0922(6) 0.0607(5) 0.0036(4) 0.0425(4) 0.0022(4)
Cl5 0.0453(4) 0.0702(5) 0.0458(4) -0.0004(3) 0.0040(3) -0.0092(3)
Cl9 0.0980(7) 0.0555(5) 0.0662(5) 0.0231(4) 0.0295(5) -0.0011(4)
Cl11 0.1064(7) 0.0499(4) 0.0755(6) -0.0233(4) 0.0477(5) -0.0084(4)
F2 0.0486(9) 0.0689(11) 0.0349(8) -0.0044(7) 0.0148(7) -0.0004(8)
F4 0.0335(8) 0.0745(12) 0.0748(12) 0.0053(9) 0.0236(8) -0.0025(8)
F6 0.0474(9) 0.0931(13) 0.0377(8) -0.0015(8) 0.0212(7) -0.0028(9)
F8 0.0795(12) 0.0491(9) 0.0453(9) -0.0008(7) 0.0283(9) -0.0001(8)
F10 0.0789(13) 0.0284(8) 0.0936(14) 0.0024(8) 0.0356(11) 0.0018(8)
F12 0.0783(12) 0.0464(9) 0.0443(9) -0.0007(7) 0.0272(8) -0.0066(8)

_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 C1 2.058(2) . ?
Pd C7 2.066(2) . ?
Pd P1 2.3397(8) . ?
Pd P2 2.3685(9) . ?
P1 C41 1.800(2) . ?
P1 C31 1.822(2) . ?
P1 C21 1.823(2) . ?
P2 C51 1.815(2) . ?
P2 C71 1.824(2) . ?
P2 C61 1.826(2) . ?
Fe C41 2.006(2) . ?
Fe C51 2.011(2) . ?
Fe C55 2.024(3) . ?
Fe C45 2.028(3) . ?
Fe C42 2.035(3) . ?
Fe C52 2.045(3) . ?
Fe C54 2.052(3) . ?
Fe C44 2.053(3) . ?
Fe C43 2.057(3) . ?
Fe C53 2.059(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.378(3) . ?
C2 F2 1.346(3) . ?
C2 C3 1.382(4) . ?
C3 C4 1.376(4) . ?
C3 Cl3 1.720(3) . ?
C4 F4 1.338(3) . ?
C4 C5 1.372(4) . ?
C5 C6 1.381(4) . ?
C5 Cl5 1.723(3) . ?
C6 F6 1.352(3) . ?
C7 C8 1.378(3) . ?
C7 C12 1.383(4) . ?
C8 F8 1.349(3) . ?
C8 C9 1.385(4) . ?
C9 C10 1.374(4) . ?
C9 Cl9 1.721(3) . ?
C10 F10 1.342(3) . ?
C10 C11 1.375(4) . ?
C11 C12 1.390(4) . ?
C11 Cl11 1.719(3) . ?
C12 F12 1.352(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.370(4) . ?
C25 C26 1.376(4) . ?
C31 C36 1.382(3) . ?
C31 C32 1.383(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.371(5) . ?
C34 C35 1.374(5) . ?
C35 C36 1.379(4) . ?
C41 C42 1.426(3) . ?
C41 C45 1.431(3) . ?
C42 C43 1.412(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.418(4) . ?
C51 C55 1.429(3) . ?
C51 C52 1.433(3) . ?
C52 C53 1.420(4) . ?
C53 C54 1.394(4) . ?
C54 C55 1.415(4) . ?
C61 C66 1.386(3) . ?
C61 C62 1.387(4) . ?
C62 C63 1.378(4) . ?
C63 C64 1.375(5) . ?
C64 C65 1.365(5) . ?
C65 C66 1.392(4) . ?
C71 C76 1.386(4) . ?
C71 C72 1.387(3) . ?
C72 C73 1.385(4) . ?
C73 C74 1.361(4) . ?
C74 C75 1.377(5) . ?
C75 C76 1.375(4) . ?

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 Pd C7 85.20(9) . . ?
C1 Pd P1 88.41(6) . . ?
C7 Pd P1 171.16(7) . . ?
C1 Pd P2 172.28(7) . . ?
C7 Pd P2 87.16(6) . . ?
P1 Pd P2 99.07(2) . . ?
C41 P1 C31 108.03(11) . . ?
C41 P1 C21 102.44(11) . . ?
C31 P1 C21 102.46(11) . . ?
C41 P1 Pd 109.32(8) . . ?
C31 P1 Pd 116.22(8) . . ?
C21 P1 Pd 117.17(8) . . ?
C51 P2 C71 103.15(11) . . ?
C51 P2 C61 99.70(11) . . ?
C71 P2 C61 104.37(11) . . ?
C51 P2 Pd 121.47(8) . . ?
C71 P2 Pd 110.25(8) . . ?
C61 P2 Pd 115.88(8) . . ?
C41 Fe C51 111.51(9) . . ?
C41 Fe C55 107.84(10) . . ?
C51 Fe C55 41.48(10) . . ?
C41 Fe C45 41.55(10) . . ?
C51 Fe C45 142.64(10) . . ?
C55 Fe C45 112.11(11) . . ?
C41 Fe C42 41.33(10) . . ?
C51 Fe C42 109.04(10) . . ?
C55 Fe C42 134.66(10) . . ?
C45 Fe C42 69.02(11) . . ?
C41 Fe C52 143.77(11) . . ?
C51 Fe C52 41.36(10) . . ?
C55 Fe C52 68.78(11) . . ?
C45 Fe C52 174.58(11) . . ?
C42 Fe C52 114.45(11) . . ?
C41 Fe C54 133.93(11) . . ?
C51 Fe C54 69.07(11) . . ?
C55 Fe C54 40.63(10) . . ?
C45 Fe C54 109.11(12) . . ?
C42 Fe C54 174.49(11) . . ?
C52 Fe C54 67.84(12) . . ?
C41 Fe C44 68.94(11) . . ?
C51 Fe C44 175.14(12) . . ?
C55 Fe C44 143.33(12) . . ?
C45 Fe C44 40.65(11) . . ?
C42 Fe C44 67.90(12) . . ?
C52 Fe C44 135.74(11) . . ?
C54 Fe C44 114.34(13) . . ?
C41 Fe C43 68.85(11) . . ?
C51 Fe C43 135.40(11) . . ?
C55 Fe C43 174.94(11) . . ?
C45 Fe C43 68.21(12) . . ?
C42 Fe C43 40.38(11) . . ?
C52 Fe C43 111.41(12) . . ?
C54 Fe C43 144.40(12) . . ?
C44 Fe C43 39.88(12) . . ?
C41 Fe C53 173.43(12) . . ?
C51 Fe C53 68.94(10) . . ?
C55 Fe C53 67.90(12) . . ?
C45 Fe C53 134.41(12) . . ?
C42 Fe C53 145.17(12) . . ?
C52 Fe C53 40.47(11) . . ?
C54 Fe C53 39.66(12) . . ?
C44 Fe C53 111.20(12) . . ?
C43 Fe C53 115.75(13) . . ?
C6 C1 C2 115.3(2) . . ?
C6 C1 Pd 122.00(18) . . ?
C2 C1 Pd 122.69(18) . . ?
F2 C2 C1 119.5(2) . . ?
F2 C2 C3 117.1(2) . . ?
C1 C2 C3 123.4(2) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 Cl3 120.0(2) . . ?
C2 C3 Cl3 121.6(2) . . ?
F4 C4 C5 119.2(3) . . ?
F4 C4 C3 119.7(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 Cl5 120.1(2) . . ?
C6 C5 Cl5 122.0(2) . . ?
F6 C6 C1 118.6(2) . . ?
F6 C6 C5 117.4(2) . . ?
C1 C6 C5 124.0(2) . . ?
C8 C7 C12 114.1(2) . . ?
C8 C7 Pd 119.03(18) . . ?
C12 C7 Pd 126.83(19) . . ?
F8 C8 C7 118.4(2) . . ?
F8 C8 C9 116.8(2) . . ?
C7 C8 C9 124.8(2) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 Cl9 120.8(2) . . ?
C8 C9 Cl9 121.5(2) . . ?
F10 C10 C9 119.4(3) . . ?
F10 C10 C11 119.4(3) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 Cl11 120.4(2) . . ?
C12 C11 Cl11 121.8(2) . . ?
F12 C12 C7 119.7(2) . . ?
F12 C12 C11 116.1(2) . . ?
C7 C12 C11 124.2(2) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P1 121.11(19) . . ?
C26 C21 P1 119.84(19) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 120.2(3) . . ?
C36 C31 C32 118.6(2) . . ?
C36 C31 P1 119.29(19) . . ?
C32 C31 P1 122.1(2) . . ?
C31 C32 C33 120.6(3) . . ?
C34 C33 C32 120.0(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C31 120.8(3) . . ?
C42 C41 C45 107.3(2) . . ?
C42 C41 P1 121.34(19) . . ?
C45 C41 P1 131.3(2) . . ?
C42 C41 Fe 70.42(14) . . ?
C45 C41 Fe 70.04(15) . . ?
P1 C41 Fe 123.83(13) . . ?
C43 C42 C41 108.0(2) . . ?
C43 C42 Fe 70.64(17) . . ?
C41 C42 Fe 68.25(15) . . ?
C44 C43 C42 108.4(3) . . ?
C44 C43 Fe 69.92(18) . . ?
C42 C43 Fe 68.98(16) . . ?
C43 C44 C45 108.6(3) . . ?
C43 C44 Fe 70.19(16) . . ?
C45 C44 Fe 68.71(16) . . ?
C44 C45 C41 107.5(2) . . ?
C44 C45 Fe 70.64(16) . . ?
C41 C45 Fe 68.41(14) . . ?
C55 C51 C52 106.8(2) . . ?
C55 C51 P2 122.86(18) . . ?
C52 C51 P2 130.3(2) . . ?
C55 C51 Fe 69.72(14) . . ?
C52 C51 Fe 70.59(14) . . ?
P2 C51 Fe 123.09(13) . . ?
C53 C52 C51 107.8(2) . . ?
C53 C52 Fe 70.29(16) . . ?
C51 C52 Fe 68.06(14) . . ?
C54 C53 C52 108.7(2) . . ?
C54 C53 Fe 69.89(16) . . ?
C52 C53 Fe 69.24(15) . . ?
C53 C54 C55 108.5(3) . . ?
C53 C54 Fe 70.46(18) . . ?
C55 C54 Fe 68.62(15) . . ?
C54 C55 C51 108.2(2) . . ?
C54 C55 Fe 70.75(17) . . ?
C51 C55 Fe 68.80(14) . . ?
C66 C61 C62 119.2(2) . . ?
C66 C61 P2 121.09(19) . . ?
C62 C61 P2 119.68(19) . . ?
C63 C62 C61 120.2(3) . . ?
C64 C63 C62 120.5(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.4(3) . . ?
C61 C66 C65 119.8(3) . . ?
C76 C71 C72 118.5(2) . . ?
C76 C71 P2 119.51(19) . . ?
C72 C71 P2 121.79(19) . . ?
C73 C72 C71 120.1(3) . . ?
C74 C73 C72 121.0(3) . . ?
C73 C74 C75 119.3(3) . . ?
C76 C75 C74 120.6(3) . . ?
C75 C76 C71 120.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.072