Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_section_title              
;Molecular and Electronic Structure of Square
Planar Complexes [PdII(tbpy)(LIPN,O)]0, [PdII(tbpy)(LISQN,O)](PF6), and
[PdII(tbpy)(LIBQN,O)](PF6)-(BF4)* 2CH2Cl2: An o-Iminophenolato Based
Ligand Centered, Three-membered Redox Series
;
_publ_contact_author_name        'Prof. Karl Wieghardt'
_publ_contact_author_email       WIEGHARDT@MPI-MUELHEIM.MPG.DE
loop_
_publ_author_name
'Karl Wieghardt'
'Phalguni Chaudhuri'
'Swarna-Latha Kokatam'
'Thomas Weyhermuller'

# Attachment 'Kokatam2_Dalton_Revision.cif'

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# Swarnalatha Kokatam, Thomas Weyhermuller, Karl Wieghardt
#
# to be subm. to: Dalton. Trans.
#
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###############################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 281237'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H48 F3 N3 O Pd'
_chemical_formula_weight         738.20

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.8500(4)
_cell_length_b                   19.2194(6)
_cell_length_c                   13.7915(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.538(5)
_cell_angle_gamma                90.00
_cell_volume                     3686.02(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       
'650 images at 1.0 deg. stepwise rotation in omega and phi, 5 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62403
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         31.02
_reflns_number_total             11678
_reflns_number_gt                10737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0203P)^2^+2.7647P] 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         11678
_refine_ls_number_parameters     452
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.021229(6) 0.356357(4) 0.117340(7) 0.01056(3) Uani 1 1 d . A .
O1 O 0.08483(6) 0.43053(5) 0.21613(7) 0.01449(17) Uani 1 1 d . . .
C1 C 0.16920(9) 0.41060(6) 0.28821(9) 0.0123(2) Uani 1 1 d . . .
C2 C 0.22590(9) 0.45438(6) 0.36767(9) 0.0123(2) Uani 1 1 d . . .
C3 C 0.31662(9) 0.42947(6) 0.43227(9) 0.0138(2) Uani 1 1 d . . .
H3 H 0.3572 0.4596 0.4838 0.017 Uiso 1 1 calc R . .
C4 C 0.34897(9) 0.36243(6) 0.42353(10) 0.0137(2) Uani 1 1 d . . .
C5 C 0.28817(9) 0.31821(6) 0.34829(10) 0.0138(2) Uani 1 1 d . . .
H5 H 0.3079 0.2718 0.3427 0.017 Uiso 1 1 calc R . .
C6 C 0.19889(9) 0.34136(6) 0.28136(9) 0.0126(2) Uani 1 1 d . . .
N7 N 0.13295(8) 0.30154(5) 0.20533(9) 0.0151(2) Uani 1 1 d . . .
C8 C 0.15623(9) 0.23211(6) 0.19289(10) 0.0135(2) Uani 1 1 d . . .
C9 C 0.20923(10) 0.21575(7) 0.12972(11) 0.0187(2) Uani 1 1 d . . .
H9 H 0.2325 0.2522 0.0984 0.022 Uiso 1 1 calc R . .
C10 C 0.22836(12) 0.14723(8) 0.11199(13) 0.0247(3) Uani 1 1 d . . .
H10 H 0.2634 0.1370 0.0678 0.030 Uiso 1 1 calc R . .
C11 C 0.19621(12) 0.09371(7) 0.15890(13) 0.0257(3) Uani 1 1 d . . .
H11 H 0.2097 0.0468 0.1471 0.031 Uiso 1 1 calc R . .
C12 C 0.14470(11) 0.10830(7) 0.22266(11) 0.0201(3) Uani 1 1 d . . .
H12 H 0.1234 0.0715 0.2552 0.024 Uiso 1 1 calc R . .
C13 C 0.12399(9) 0.17728(6) 0.23936(10) 0.0141(2) Uani 1 1 d . . .
C14 C 0.18955(9) 0.52693(6) 0.38227(10) 0.0146(2) Uani 1 1 d . . .
C15 C 0.09049(10) 0.52107(7) 0.39441(11) 0.0209(3) Uani 1 1 d . . .
H15A H 0.0448 0.4991 0.3326 0.031 Uiso 1 1 calc R . .
H15B H 0.0674 0.5676 0.4030 0.031 Uiso 1 1 calc R . .
H15C H 0.0963 0.4927 0.4554 0.031 Uiso 1 1 calc R . .
C16 C 0.18167(11) 0.57271(7) 0.28807(11) 0.0212(3) Uani 1 1 d . . .
H16A H 0.2455 0.5782 0.2830 0.032 Uiso 1 1 calc R . .
H16B H 0.1562 0.6185 0.2963 0.032 Uiso 1 1 calc R . .
H16C H 0.1383 0.5506 0.2249 0.032 Uiso 1 1 calc R . .
C17 C 0.25732(10) 0.56396(7) 0.47904(11) 0.0200(3) Uani 1 1 d . . .
H17A H 0.2647 0.5356 0.5404 0.030 Uiso 1 1 calc R . .
H17B H 0.2302 0.6093 0.4862 0.030 Uiso 1 1 calc R . .
H17C H 0.3203 0.5706 0.4722 0.030 Uiso 1 1 calc R . .
C18 C 0.44874(9) 0.33561(7) 0.49138(10) 0.0168(2) Uani 1 1 d . . .
C19 C 0.51032(10) 0.32544(9) 0.42307(12) 0.0246(3) Uani 1 1 d . . .
H19A H 0.4784 0.2925 0.3674 0.037 Uiso 1 1 calc R . .
H19B H 0.5736 0.3072 0.4653 0.037 Uiso 1 1 calc R . .
H19C H 0.5183 0.3702 0.3930 0.037 Uiso 1 1 calc R . .
C20 C 0.50112(10) 0.38621(8) 0.57927(11) 0.0237(3) Uani 1 1 d . . .
H20A H 0.5113 0.4306 0.5498 0.036 Uiso 1 1 calc R . .
H20B H 0.5634 0.3664 0.6214 0.036 Uiso 1 1 calc R . .
H20C H 0.4621 0.3939 0.6227 0.036 Uiso 1 1 calc R . .
C21 C 0.43979(11) 0.26573(8) 0.54163(13) 0.0266(3) Uani 1 1 d . . .
H21A H 0.4026 0.2723 0.5873 0.040 Uiso 1 1 calc R . .
H21B H 0.5041 0.2484 0.5821 0.040 Uiso 1 1 calc R . .
H21C H 0.4070 0.2320 0.4875 0.040 Uiso 1 1 calc R . .
C22 C 0.06463(10) 0.19255(7) 0.30495(11) 0.0185(2) Uani 1 1 d . . .
F23 F -0.01994(6) 0.22310(5) 0.25155(7) 0.02430(18) Uani 1 1 d . . .
F24 F 0.04111(7) 0.13425(5) 0.34559(7) 0.02691(19) Uani 1 1 d . . .
F25 F 0.10943(7) 0.23380(5) 0.38597(7) 0.0313(2) Uani 1 1 d . . .
N31 N -0.09018(8) 0.41780(5) 0.03904(8) 0.01292(19) Uani 1 1 d . A .
C32 C -0.09687(10) 0.48565(6) 0.05922(10) 0.0174(2) Uani 1 1 d . . .
H32 H -0.0425 0.5087 0.1064 0.021 Uiso 1 1 calc R . .
C33 C -0.18088(10) 0.52272(7) 0.01299(11) 0.0190(2) Uani 1 1 d . A .
H33 H -0.1825 0.5711 0.0267 0.023 Uiso 1 1 calc R . .
C34 C -0.26357(10) 0.48983(7) -0.05382(10) 0.0160(2) Uani 1 1 d D . .
C35 C -0.25396(9) 0.42022(6) -0.07635(9) 0.0141(2) Uani 1 1 d . A .
H35 H -0.3075 0.3958 -0.1227 0.017 Uiso 1 1 calc R . .
C36 C -0.16634(9) 0.38604(6) -0.03138(9) 0.0123(2) Uani 1 1 d . . .
C37 C -0.14660(9) 0.31395(6) -0.05476(9) 0.0116(2) Uani 1 1 d . A .
C38 C -0.20750(9) 0.27612(6) -0.13740(9) 0.0129(2) Uani 1 1 d . . .
H38 H -0.2675 0.2955 -0.1790 0.015 Uiso 1 1 calc R A .
C39 C -0.18189(9) 0.20971(6) -0.16047(9) 0.0125(2) Uani 1 1 d . A .
C40 C -0.09486(9) 0.18372(6) -0.09379(10) 0.0143(2) Uani 1 1 d . . .
H40 H -0.0750 0.1383 -0.1044 0.017 Uiso 1 1 calc R A .
C41 C -0.03675(9) 0.22363(6) -0.01181(10) 0.0144(2) Uani 1 1 d . A .
H41 H 0.0222 0.2043 0.0324 0.017 Uiso 1 1 calc R . .
N42 N -0.05997(7) 0.28823(5) 0.00790(8) 0.01183(18) Uani 1 1 d . . .
C43 C -0.35949(13) 0.52891(9) -0.09441(14) 0.0149(3) Uani 0.831(2) 1 d PD A 1
C44 C -0.44182(12) 0.48447(10) -0.16547(16) 0.0283(4) Uani 0.831(2) 1 d PD A 1
H44A H -0.4259 0.4690 -0.2252 0.042 Uiso 0.831(2) 1 calc PR A 1
H44B H -0.5010 0.5121 -0.1894 0.042 Uiso 0.831(2) 1 calc PR A 1
H44C H -0.4513 0.4438 -0.1272 0.042 Uiso 0.831(2) 1 calc PR A 1
C45 C -0.38674(14) 0.55389(10) -0.00243(15) 0.0264(4) Uani 0.831(2) 1 d PD A 1
H45A H -0.3945 0.5136 0.0375 0.040 Uiso 0.831(2) 1 calc PR A 1
H45B H -0.4473 0.5799 -0.0282 0.040 Uiso 0.831(2) 1 calc PR A 1
H45C H -0.3358 0.5841 0.0421 0.040 Uiso 0.831(2) 1 calc PR A 1
C46 C -0.34621(14) 0.59217(10) -0.15642(16) 0.0271(4) Uani 0.831(2) 1 d PD A 1
H46A H -0.2930 0.6209 -0.1124 0.041 Uiso 0.831(2) 1 calc PR A 1
H46B H -0.4055 0.6198 -0.1795 0.041 Uiso 0.831(2) 1 calc PR A 1
H46C H -0.3317 0.5762 -0.2168 0.041 Uiso 0.831(2) 1 calc PR A 1
C43X C -0.3510(6) 0.5354(4) -0.1090(6) 0.0149(3) Uani 0.169(2) 1 d PD A 2
C44X C -0.4018(6) 0.5125(4) -0.2207(6) 0.0283(4) Uani 0.169(2) 1 d PD A 2
H44D H -0.3587 0.5192 -0.2600 0.042 Uiso 0.169(2) 1 calc PR A 2
H44E H -0.4601 0.5404 -0.2519 0.042 Uiso 0.169(2) 1 calc PR A 2
H44F H -0.4192 0.4632 -0.2222 0.042 Uiso 0.169(2) 1 calc PR A 2
C45X C -0.4099(6) 0.5156(4) -0.0424(6) 0.0264(4) Uani 0.169(2) 1 d PD A 2
H45D H -0.4247 0.4657 -0.0502 0.040 Uiso 0.169(2) 1 calc PR A 2
H45E H -0.4700 0.5423 -0.0646 0.040 Uiso 0.169(2) 1 calc PR A 2
H45F H -0.3731 0.5259 0.0303 0.040 Uiso 0.169(2) 1 calc PR A 2
C46X C -0.3327(6) 0.6134(4) -0.1036(7) 0.0271(4) Uani 0.169(2) 1 d PD A 2
H46D H -0.3110 0.6286 -0.0313 0.041 Uiso 0.169(2) 1 calc PR A 2
H46E H -0.3923 0.6378 -0.1431 0.041 Uiso 0.169(2) 1 calc PR A 2
H46F H -0.2830 0.6241 -0.1331 0.041 Uiso 0.169(2) 1 calc PR A 2
C47 C -0.24630(9) 0.17078(6) -0.25659(10) 0.0145(2) Uani 1 1 d . . .
C48 C -0.25702(11) 0.21524(7) -0.35306(10) 0.0202(3) Uani 1 1 d . A .
H48A H -0.1936 0.2225 -0.3584 0.030 Uiso 1 1 calc R . .
H48B H -0.2854 0.2603 -0.3470 0.030 Uiso 1 1 calc R . .
H48C H -0.2989 0.1911 -0.4151 0.030 Uiso 1 1 calc R . .
C49 C -0.34584(10) 0.15886(7) -0.24799(11) 0.0198(3) Uani 1 1 d . A .
H49A H -0.3878 0.1351 -0.3103 0.030 Uiso 1 1 calc R . .
H49B H -0.3742 0.2038 -0.2411 0.030 Uiso 1 1 calc R . .
H49C H -0.3388 0.1301 -0.1871 0.030 Uiso 1 1 calc R . .
C50 C -0.20284(11) 0.10039(7) -0.26830(11) 0.0222(3) Uani 1 1 d . A .
H50A H -0.1957 0.0715 -0.2075 0.033 Uiso 1 1 calc R . .
H50B H -0.1397 0.1077 -0.2743 0.033 Uiso 1 1 calc R . .
H50C H -0.2454 0.0769 -0.3306 0.033 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 0.01037(4) 0.00928(4) 0.01017(4) -0.00093(3) 0.00129(3) 0.00045(3)
O1 0.0133(4) 0.0119(4) 0.0135(4) -0.0026(3) -0.0012(3) 0.0012(3)
C1 0.0107(5) 0.0129(5) 0.0122(5) -0.0003(4) 0.0027(4) -0.0006(4)
C2 0.0122(5) 0.0129(5) 0.0117(5) -0.0006(4) 0.0041(4) -0.0016(4)
C3 0.0127(5) 0.0153(5) 0.0124(5) -0.0010(4) 0.0032(4) -0.0027(4)
C4 0.0100(5) 0.0166(5) 0.0133(5) 0.0014(4) 0.0028(4) -0.0015(4)
C5 0.0118(5) 0.0128(5) 0.0156(5) 0.0005(4) 0.0033(4) 0.0002(4)
C6 0.0109(5) 0.0125(5) 0.0133(5) -0.0006(4) 0.0031(4) -0.0008(4)
N7 0.0126(5) 0.0109(4) 0.0165(5) -0.0025(4) -0.0016(4) 0.0022(4)
C8 0.0107(5) 0.0121(5) 0.0143(5) -0.0018(4) 0.0002(4) 0.0001(4)
C9 0.0188(6) 0.0176(6) 0.0211(6) -0.0006(5) 0.0087(5) -0.0013(5)
C10 0.0279(7) 0.0225(6) 0.0299(7) -0.0055(6) 0.0178(6) 0.0015(5)
C11 0.0323(8) 0.0146(6) 0.0336(8) -0.0052(5) 0.0157(7) 0.0028(5)
C12 0.0250(7) 0.0129(5) 0.0221(6) 0.0012(5) 0.0079(5) 0.0001(5)
C13 0.0138(5) 0.0146(5) 0.0124(5) -0.0007(4) 0.0026(4) 0.0014(4)
C14 0.0154(5) 0.0132(5) 0.0140(5) -0.0029(4) 0.0037(4) -0.0015(4)
C15 0.0165(6) 0.0235(6) 0.0232(7) -0.0076(5) 0.0075(5) -0.0001(5)
C16 0.0268(7) 0.0141(5) 0.0205(6) 0.0007(5) 0.0056(5) -0.0002(5)
C17 0.0198(6) 0.0188(6) 0.0194(6) -0.0072(5) 0.0044(5) -0.0027(5)
C18 0.0112(5) 0.0198(6) 0.0163(6) 0.0010(5) 0.0009(4) -0.0006(4)
C19 0.0128(6) 0.0346(8) 0.0251(7) -0.0026(6) 0.0048(5) 0.0021(5)
C20 0.0144(6) 0.0308(7) 0.0194(6) -0.0035(6) -0.0021(5) -0.0011(5)
C21 0.0181(6) 0.0257(7) 0.0280(7) 0.0098(6) -0.0017(6) 0.0008(5)
C22 0.0176(6) 0.0194(6) 0.0183(6) 0.0003(5) 0.0062(5) 0.0011(5)
F23 0.0191(4) 0.0248(4) 0.0316(5) 0.0061(4) 0.0121(4) 0.0063(3)
F24 0.0282(5) 0.0283(4) 0.0289(5) 0.0109(4) 0.0158(4) 0.0030(4)
F25 0.0331(5) 0.0429(6) 0.0219(4) -0.0141(4) 0.0146(4) -0.0088(4)
N31 0.0135(5) 0.0113(4) 0.0121(5) -0.0008(3) 0.0021(4) 0.0008(3)
C32 0.0174(6) 0.0116(5) 0.0186(6) -0.0030(4) 0.0005(5) -0.0003(4)
C33 0.0200(6) 0.0125(5) 0.0199(6) -0.0019(4) 0.0012(5) 0.0024(4)
C34 0.0170(6) 0.0144(5) 0.0140(5) 0.0003(4) 0.0023(5) 0.0041(4)
C35 0.0137(5) 0.0141(5) 0.0122(5) -0.0009(4) 0.0019(4) 0.0014(4)
C36 0.0143(5) 0.0119(5) 0.0100(5) -0.0006(4) 0.0034(4) 0.0005(4)
C37 0.0123(5) 0.0119(5) 0.0105(5) 0.0002(4) 0.0036(4) 0.0003(4)
C38 0.0132(5) 0.0128(5) 0.0114(5) -0.0006(4) 0.0029(4) -0.0001(4)
C39 0.0144(5) 0.0127(5) 0.0105(5) -0.0009(4) 0.0045(4) -0.0017(4)
C40 0.0164(5) 0.0121(5) 0.0131(5) -0.0015(4) 0.0036(4) 0.0006(4)
C41 0.0150(5) 0.0131(5) 0.0136(5) -0.0001(4) 0.0029(4) 0.0016(4)
N42 0.0128(4) 0.0112(4) 0.0104(4) -0.0006(3) 0.0028(4) -0.0004(3)
C43 0.0155(6) 0.0136(6) 0.0148(7) 0.0024(5) 0.0043(5) 0.0033(5)
C44 0.0148(7) 0.0247(8) 0.0361(10) -0.0069(7) -0.0027(7) 0.0052(6)
C45 0.0229(8) 0.0347(10) 0.0243(9) 0.0010(7) 0.0116(7) 0.0105(7)
C46 0.0224(8) 0.0258(9) 0.0323(10) 0.0152(8) 0.0087(8) 0.0074(7)
C43X 0.0155(6) 0.0136(6) 0.0148(7) 0.0024(5) 0.0043(5) 0.0033(5)
C44X 0.0148(7) 0.0247(8) 0.0361(10) -0.0069(7) -0.0027(7) 0.0052(6)
C45X 0.0229(8) 0.0347(10) 0.0243(9) 0.0010(7) 0.0116(7) 0.0105(7)
C46X 0.0224(8) 0.0258(9) 0.0323(10) 0.0152(8) 0.0087(8) 0.0074(7)
C47 0.0162(5) 0.0140(5) 0.0115(5) -0.0025(4) 0.0027(4) -0.0021(4)
C48 0.0261(7) 0.0209(6) 0.0122(6) -0.0011(5) 0.0048(5) -0.0031(5)
C49 0.0164(6) 0.0232(6) 0.0174(6) -0.0017(5) 0.0029(5) -0.0051(5)
C50 0.0254(7) 0.0164(6) 0.0206(6) -0.0074(5) 0.0027(5) 0.0000(5)

_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 O1 1.9692(9) . ?
Pd1 N7 1.9806(10) . ?
Pd1 N31 2.0109(10) . ?
Pd1 N42 2.0418(10) . ?
O1 C1 1.3531(14) . ?
C1 C2 1.4038(17) . ?
C1 C6 1.4154(16) . ?
C2 C3 1.4127(17) . ?
C2 C14 1.5338(17) . ?
C3 C4 1.3951(17) . ?
C4 C5 1.3989(17) . ?
C4 C18 1.5373(17) . ?
C5 C6 1.3961(17) . ?
C6 N7 1.3870(16) . ?
N7 C8 1.4039(15) . ?
C8 C9 1.3994(18) . ?
C8 C13 1.4021(17) . ?
C9 C10 1.3869(19) . ?
C10 C11 1.386(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.3982(17) . ?
C13 C22 1.4969(18) . ?
C14 C17 1.5356(18) . ?
C14 C16 1.5390(18) . ?
C14 C15 1.5419(19) . ?
C18 C20 1.5357(19) . ?
C18 C19 1.538(2) . ?
C18 C21 1.538(2) . ?
C22 F25 1.3409(16) . ?
C22 F23 1.3473(16) . ?
C22 F24 1.3525(16) . ?
N31 C32 1.3445(15) . ?
N31 C36 1.3506(15) . ?
C32 C33 1.3827(18) . ?
C33 C34 1.4009(18) . ?
C34 C35 1.3921(17) . ?
C34 C43X 1.528(8) . ?
C34 C43 1.532(2) . ?
C35 C36 1.3939(17) . ?
C36 C37 1.4751(16) . ?
C37 N42 1.3660(15) . ?
C37 C38 1.3865(16) . ?
C38 C39 1.3998(16) . ?
C39 C40 1.3898(17) . ?
C39 C47 1.5304(17) . ?
C40 C41 1.3881(17) . ?
C41 N42 1.3418(15) . ?
C43 C44 1.531(2) . ?
C43 C45 1.537(2) . ?
C43 C46 1.538(2) . ?
C43X C46X 1.521(6) . ?
C43X C45X 1.522(7) . ?
C43X C44X 1.524(7) . ?
C47 C50 1.5317(18) . ?
C47 C49 1.5410(19) . ?
C47 C48 1.5417(18) . ?

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
O1 Pd1 N7 82.29(4) . . ?
O1 Pd1 N31 92.92(4) . . ?
N7 Pd1 N31 174.81(4) . . ?
O1 Pd1 N42 172.37(4) . . ?
N7 Pd1 N42 105.21(4) . . ?
N31 Pd1 N42 79.53(4) . . ?
C1 O1 Pd1 113.52(7) . . ?
O1 C1 C2 123.43(11) . . ?
O1 C1 C6 116.55(10) . . ?
C2 C1 C6 120.01(11) . . ?
C1 C2 C3 117.86(11) . . ?
C1 C2 C14 120.34(11) . . ?
C3 C2 C14 121.80(11) . . ?
C4 C3 C2 122.66(11) . . ?
C3 C4 C5 118.23(11) . . ?
C3 C4 C18 122.99(11) . . ?
C5 C4 C18 118.77(11) . . ?
C6 C5 C4 120.86(11) . . ?
N7 C6 C5 125.36(11) . . ?
N7 C6 C1 114.55(11) . . ?
C5 C6 C1 120.09(11) . . ?
C6 N7 C8 118.56(10) . . ?
C6 N7 Pd1 112.77(8) . . ?
C8 N7 Pd1 128.31(8) . . ?
C9 C8 C13 118.20(11) . . ?
C9 C8 N7 120.39(12) . . ?
C13 C8 N7 121.35(11) . . ?
C10 C9 C8 121.18(13) . . ?
C11 C10 C9 119.80(13) . . ?
C12 C11 C10 120.31(13) . . ?
C11 C12 C13 120.01(13) . . ?
C12 C13 C8 120.48(12) . . ?
C12 C13 C22 119.72(12) . . ?
C8 C13 C22 119.78(11) . . ?
C2 C14 C17 112.45(11) . . ?
C2 C14 C16 109.57(10) . . ?
C17 C14 C16 107.53(11) . . ?
C2 C14 C15 109.93(10) . . ?
C17 C14 C15 107.38(11) . . ?
C16 C14 C15 109.91(11) . . ?
C20 C18 C4 112.41(11) . . ?
C20 C18 C19 108.57(11) . . ?
C4 C18 C19 108.84(11) . . ?
C20 C18 C21 107.29(12) . . ?
C4 C18 C21 110.48(11) . . ?
C19 C18 C21 109.19(12) . . ?
F25 C22 F23 107.02(11) . . ?
F25 C22 F24 105.61(11) . . ?
F23 C22 F24 105.11(11) . . ?
F25 C22 C13 113.23(11) . . ?
F23 C22 C13 112.88(11) . . ?
F24 C22 C13 112.36(11) . . ?
C32 N31 C36 118.89(11) . . ?
C32 N31 Pd1 124.41(9) . . ?
C36 N31 Pd1 116.39(8) . . ?
N31 C32 C33 121.64(12) . . ?
C32 C33 C34 120.78(12) . . ?
C35 C34 C33 116.46(12) . . ?
C35 C34 C43X 125.1(3) . . ?
C33 C34 C43X 117.7(3) . . ?
C35 C34 C43 122.99(13) . . ?
C33 C34 C43 120.48(12) . . ?
C43X C34 C43 11.2(3) . . ?
C34 C35 C36 120.42(11) . . ?
N31 C36 C35 121.50(11) . . ?
N31 C36 C37 113.65(10) . . ?
C35 C36 C37 124.85(11) . . ?
N42 C37 C38 121.89(11) . . ?
N42 C37 C36 114.63(10) . . ?
C38 C37 C36 123.36(11) . . ?
C37 C38 C39 120.93(11) . . ?
C40 C39 C38 116.17(11) . . ?
C40 C39 C47 123.43(11) . . ?
C38 C39 C47 120.36(11) . . ?
C41 C40 C39 120.56(11) . . ?
N42 C41 C40 123.08(11) . . ?
C41 N42 C37 117.29(10) . . ?
C41 N42 Pd1 128.03(9) . . ?
C37 N42 Pd1 114.61(8) . . ?
C44 C43 C34 113.06(14) . . ?
C44 C43 C45 108.67(15) . . ?
C34 C43 C45 109.37(14) . . ?
C44 C43 C46 108.32(16) . . ?
C34 C43 C46 107.85(13) . . ?
C45 C43 C46 109.52(16) . . ?
C46X C43X C45X 110.4(5) . . ?
C46X C43X C44X 110.5(5) . . ?
C45X C43X C44X 110.6(6) . . ?
C46X C43X C34 115.8(6) . . ?
C45X C43X C34 97.1(5) . . ?
C44X C43X C34 111.8(6) . . ?
C39 C47 C50 111.39(11) . . ?
C39 C47 C49 109.33(10) . . ?
C50 C47 C49 109.13(11) . . ?
C39 C47 C48 108.69(10) . . ?
C50 C47 C48 108.56(11) . . ?
C49 C47 C48 109.72(11) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.061

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 281238'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 F3 N3 O Pd]+, (P F6)-'
_chemical_formula_sum            'C39 H48 F9 N3 O P Pd'
_chemical_formula_weight         883.17

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'
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'
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   Pbca

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'
'-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                   17.7791(5)
_cell_length_b                   20.9990(7)
_cell_length_c                   21.6489(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8082.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3624
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       
'511 images at 1.0 deg stepwise rotation in omega and phi, 130 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            88473
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7921
_reflns_number_gt                5657
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0342P)^2^+11.0739P] 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         7921
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.984121(14) 0.136310(12) 0.463720(10) 0.02351(8) Uani 1 1 d . . .
O1 O 0.98501(13) 0.13726(11) 0.55530(9) 0.0292(5) Uani 1 1 d . . .
C1 C 0.93108(17) 0.17097(15) 0.58010(14) 0.0236(7) Uani 1 1 d . . .
C2 C 0.92080(17) 0.17667(14) 0.64498(14) 0.0225(7) Uani 1 1 d . . .
C3 C 0.85771(18) 0.20949(15) 0.66424(15) 0.0268(8) Uani 1 1 d . . .
H3 H 0.8491 0.2130 0.7074 0.032 Uiso 1 1 calc R . .
C4 C 0.80416(17) 0.23868(15) 0.62321(15) 0.0249(7) Uani 1 1 d . . .
C5 C 0.81859(17) 0.23816(15) 0.56176(15) 0.0248(7) Uani 1 1 d . . .
H5 H 0.7865 0.2606 0.5342 0.030 Uiso 1 1 calc R . .
C6 C 0.88168(17) 0.20414(15) 0.53843(14) 0.0231(7) Uani 1 1 d . . .
N7 N 0.89989(14) 0.19931(12) 0.47760(11) 0.0238(6) Uani 1 1 d . . .
C8 C 0.85900(17) 0.23852(16) 0.43573(14) 0.0246(7) Uani 1 1 d . . .
C9 C 0.79141(19) 0.21637(17) 0.41080(15) 0.0317(8) Uani 1 1 d . . .
H9 H 0.7752 0.1741 0.4191 0.038 Uiso 1 1 calc R . .
C10 C 0.7480(2) 0.25580(18) 0.37399(16) 0.0377(9) Uani 1 1 d . . .
H10 H 0.7024 0.2403 0.3567 0.045 Uiso 1 1 calc R . .
C11 C 0.7707(2) 0.31737(18) 0.36241(16) 0.0374(9) Uani 1 1 d . . .
H11 H 0.7396 0.3448 0.3386 0.045 Uiso 1 1 calc R . .
C12 C 0.8381(2) 0.33933(17) 0.38506(15) 0.0313(8) Uani 1 1 d . . .
H12 H 0.8537 0.3816 0.3762 0.038 Uiso 1 1 calc R . .
C13 C 0.88371(18) 0.30010(16) 0.42093(14) 0.0263(7) Uani 1 1 d . . .
C14 C 0.97738(19) 0.14591(15) 0.68934(14) 0.0253(7) Uani 1 1 d . . .
C15 C 0.9578(2) 0.15963(19) 0.75677(15) 0.0407(10) Uani 1 1 d . . .
H15A H 0.9960 0.1405 0.7837 0.061 Uiso 1 1 calc R . .
H15B H 0.9085 0.1414 0.7664 0.061 Uiso 1 1 calc R . .
H15C H 0.9566 0.2058 0.7635 0.061 Uiso 1 1 calc R . .
C16 C 0.9761(2) 0.07335(15) 0.68090(15) 0.0308(8) Uani 1 1 d . . .
H16A H 0.9879 0.0629 0.6379 0.046 Uiso 1 1 calc R . .
H16B H 0.9261 0.0570 0.6913 0.046 Uiso 1 1 calc R . .
H16C H 1.0136 0.0538 0.7082 0.046 Uiso 1 1 calc R . .
C17 C 1.05668(19) 0.17221(17) 0.67694(16) 0.0341(8) Uani 1 1 d . . .
H17A H 1.0571 0.2183 0.6843 0.051 Uiso 1 1 calc R . .
H17B H 1.0707 0.1636 0.6340 0.051 Uiso 1 1 calc R . .
H17C H 1.0927 0.1515 0.7047 0.051 Uiso 1 1 calc R . .
C18 C 0.73291(18) 0.26818(16) 0.65045(15) 0.0271(8) Uani 1 1 d . . .
C19 C 0.6903(2) 0.21769(18) 0.68863(18) 0.0426(10) Uani 1 1 d . . .
H19A H 0.6449 0.2368 0.7064 0.064 Uiso 1 1 calc R . .
H19B H 0.7228 0.2021 0.7219 0.064 Uiso 1 1 calc R . .
H19C H 0.6761 0.1821 0.6618 0.064 Uiso 1 1 calc R . .
C20 C 0.67911(19) 0.29040(18) 0.59937(16) 0.0353(9) Uani 1 1 d . . .
H20A H 0.7032 0.3242 0.5752 0.053 Uiso 1 1 calc R . .
H20B H 0.6328 0.3068 0.6180 0.053 Uiso 1 1 calc R . .
H20C H 0.6670 0.2544 0.5723 0.053 Uiso 1 1 calc R . .
C21 C 0.7528(2) 0.32464(18) 0.69167(17) 0.0428(10) Uani 1 1 d . . .
H21A H 0.7792 0.3570 0.6672 0.064 Uiso 1 1 calc R . .
H21B H 0.7855 0.3102 0.7254 0.064 Uiso 1 1 calc R . .
H21C H 0.7067 0.3430 0.7089 0.064 Uiso 1 1 calc R . .
C22 C 0.9590(2) 0.32288(18) 0.44164(17) 0.0366(9) Uani 1 1 d . . .
F23 F 1.01503(11) 0.28890(11) 0.41655(10) 0.0488(6) Uani 1 1 d . . .
F24 F 0.97179(13) 0.38358(10) 0.42597(12) 0.0552(6) Uani 1 1 d . . .
F25 F 0.96925(14) 0.31978(12) 0.50282(10) 0.0565(7) Uani 1 1 d . . .
N31 N 1.07104(15) 0.07645(12) 0.45955(12) 0.0263(6) Uani 1 1 d . . .
C32 C 1.1079(2) 0.05480(18) 0.50958(15) 0.0351(9) Uani 1 1 d . . .
H32 H 1.0875 0.0627 0.5494 0.042 Uiso 1 1 calc R . .
C33 C 1.1742(2) 0.02166(17) 0.50460(15) 0.0341(9) Uani 1 1 d . . .
H33 H 1.1989 0.0071 0.5408 0.041 Uiso 1 1 calc R . .
C34 C 1.20552(18) 0.00922(15) 0.44666(15) 0.0250(7) Uani 1 1 d . . .
C35 C 1.16521(17) 0.03035(14) 0.39545(14) 0.0225(7) Uani 1 1 d . . .
H35 H 1.1836 0.0218 0.3551 0.027 Uiso 1 1 calc R . .
C36 C 1.09875(18) 0.06355(15) 0.40269(14) 0.0224(7) Uani 1 1 d . . .
C37 C 1.05249(17) 0.09004(15) 0.35195(14) 0.0210(7) Uani 1 1 d . . .
C38 C 1.06573(17) 0.08012(14) 0.29025(13) 0.0204(7) Uani 1 1 d . . .
H38 H 1.1080 0.0555 0.2780 0.025 Uiso 1 1 calc R . .
C39 C 1.01818(18) 0.10548(14) 0.24502(14) 0.0220(7) Uani 1 1 d . . .
C40 C 0.95930(18) 0.14297(16) 0.26630(14) 0.0275(8) Uani 1 1 d . . .
H40 H 0.9259 0.1621 0.2375 0.033 Uiso 1 1 calc R . .
C41 C 0.94882(18) 0.15275(16) 0.32828(14) 0.0262(8) Uani 1 1 d . . .
H41 H 0.9081 0.1789 0.3411 0.031 Uiso 1 1 calc R . .
N42 N 0.99313(14) 0.12726(12) 0.37164(11) 0.0200(6) Uani 1 1 d . . .
C43 C 1.28250(18) -0.02292(16) 0.44320(15) 0.0272(8) Uani 1 1 d . . .
C44 C 1.3066(2) -0.03562(19) 0.37689(16) 0.0418(10) Uani 1 1 d . . .
H44A H 1.2703 -0.0643 0.3572 0.063 Uiso 1 1 calc R . .
H44B H 1.3565 -0.0554 0.3767 0.063 Uiso 1 1 calc R . .
H44C H 1.3085 0.0047 0.3541 0.063 Uiso 1 1 calc R . .
C45 C 1.2801(2) -0.08590(18) 0.47891(18) 0.0438(10) Uani 1 1 d . . .
H45A H 1.2665 -0.0776 0.5220 0.066 Uiso 1 1 calc R . .
H45B H 1.3296 -0.1063 0.4773 0.066 Uiso 1 1 calc R . .
H45C H 1.2426 -0.1141 0.4602 0.066 Uiso 1 1 calc R . .
C46 C 1.3403(2) 0.02114(19) 0.47423(18) 0.0427(10) Uani 1 1 d . . .
H46A H 1.3399 0.0627 0.4537 0.064 Uiso 1 1 calc R . .
H46B H 1.3906 0.0023 0.4708 0.064 Uiso 1 1 calc R . .
H46C H 1.3273 0.0265 0.5179 0.064 Uiso 1 1 calc R . .
C47 C 1.03129(17) 0.09236(16) 0.17629(14) 0.0249(7) Uani 1 1 d . . .
C48 C 0.9660(2) 0.11672(19) 0.13697(16) 0.0378(9) Uani 1 1 d . . .
H48A H 0.9633 0.1632 0.1401 0.057 Uiso 1 1 calc R . .
H48B H 0.9189 0.0980 0.1518 0.057 Uiso 1 1 calc R . .
H48C H 0.9741 0.1045 0.0938 0.057 Uiso 1 1 calc R . .
C49 C 1.0385(2) 0.02019(16) 0.16591(15) 0.0335(8) Uani 1 1 d . . .
H49A H 1.0458 0.0117 0.1218 0.050 Uiso 1 1 calc R . .
H49B H 0.9926 -0.0011 0.1801 0.050 Uiso 1 1 calc R . .
H49C H 1.0817 0.0040 0.1892 0.050 Uiso 1 1 calc R . .
C50 C 1.1039(2) 0.12575(17) 0.15644(16) 0.0355(9) Uani 1 1 d . . .
H50A H 1.0988 0.1717 0.1629 0.053 Uiso 1 1 calc R . .
H50B H 1.1133 0.1173 0.1126 0.053 Uiso 1 1 calc R . .
H50C H 1.1460 0.1096 0.1811 0.053 Uiso 1 1 calc R . .
P60 P 1.29413(5) 0.00733(5) 0.19437(4) 0.0324(2) Uani 1 1 d . . .
F61 F 1.35850(14) -0.01065(18) 0.14705(11) 0.0954(12) Uani 1 1 d . . .
F62 F 1.23146(13) -0.01297(12) 0.14507(10) 0.0544(6) Uani 1 1 d . . .
F63 F 1.22940(11) 0.02590(10) 0.24212(9) 0.0423(5) Uani 1 1 d . . .
F64 F 1.35605(12) 0.02758(11) 0.24379(9) 0.0487(6) Uani 1 1 d . . .
F65 F 1.29240(14) 0.07730(12) 0.16744(12) 0.0682(8) Uani 1 1 d . . .
F66 F 1.29520(15) -0.06258(11) 0.22246(11) 0.0642(7) 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 0.02427(13) 0.03117(14) 0.01508(12) 0.00133(11) 0.00172(11) 0.00815(11)
O1 0.0317(12) 0.0405(14) 0.0155(10) 0.0024(10) 0.0042(10) 0.0133(12)
C1 0.0197(17) 0.0282(19) 0.0230(17) -0.0006(15) 0.0031(13) 0.0006(14)
C2 0.0265(18) 0.0224(17) 0.0185(16) 0.0001(14) -0.0016(13) -0.0002(14)
C3 0.0287(19) 0.0334(19) 0.0184(16) -0.0031(15) 0.0031(14) 0.0013(15)
C4 0.0242(17) 0.0254(18) 0.0252(18) -0.0016(14) 0.0036(14) -0.0017(14)
C5 0.0234(17) 0.0280(18) 0.0231(17) 0.0006(14) 0.0014(14) 0.0040(14)
C6 0.0242(16) 0.0256(17) 0.0196(16) -0.0002(15) 0.0010(14) 0.0023(13)
N7 0.0219(14) 0.0300(15) 0.0196(14) 0.0018(11) 0.0000(11) 0.0071(12)
C8 0.0255(17) 0.0305(19) 0.0178(16) 0.0003(14) 0.0026(14) 0.0071(15)
C9 0.0287(19) 0.035(2) 0.0311(19) 0.0048(16) 0.0003(15) 0.0028(16)
C10 0.0302(19) 0.046(2) 0.037(2) 0.0041(18) -0.0079(17) 0.0016(18)
C11 0.037(2) 0.047(2) 0.0287(19) 0.0107(17) -0.0042(16) 0.0149(18)
C12 0.041(2) 0.0294(19) 0.0236(18) 0.0022(15) 0.0065(16) 0.0059(16)
C13 0.0281(18) 0.0314(19) 0.0193(17) -0.0028(14) 0.0048(14) 0.0025(15)
C14 0.0314(19) 0.0265(18) 0.0180(15) -0.0008(13) 0.0013(14) 0.0006(15)
C15 0.051(2) 0.052(2) 0.0192(18) -0.0032(17) -0.0016(17) 0.016(2)
C16 0.033(2) 0.0310(19) 0.0288(18) 0.0052(15) 0.0005(15) 0.0019(16)
C17 0.031(2) 0.036(2) 0.035(2) 0.0015(17) -0.0103(16) -0.0016(16)
C18 0.0233(18) 0.0327(19) 0.0254(17) -0.0028(15) 0.0052(14) 0.0032(15)
C19 0.033(2) 0.050(2) 0.045(2) 0.006(2) 0.0152(18) 0.0038(18)
C20 0.0276(19) 0.042(2) 0.036(2) -0.0038(17) 0.0030(16) 0.0100(16)
C21 0.034(2) 0.050(2) 0.045(2) -0.022(2) 0.0029(18) 0.0103(19)
C22 0.044(2) 0.036(2) 0.0303(19) 0.0003(17) 0.0002(17) -0.0036(18)
F23 0.0282(11) 0.0582(14) 0.0601(15) -0.0065(12) 0.0018(11) -0.0004(11)
F24 0.0570(16) 0.0380(13) 0.0706(17) 0.0072(12) -0.0062(13) -0.0132(11)
F25 0.0703(17) 0.0676(16) 0.0316(12) -0.0049(11) -0.0128(11) -0.0262(13)
N31 0.0288(14) 0.0316(16) 0.0185(14) 0.0016(12) 0.0002(12) 0.0108(12)
C32 0.040(2) 0.050(2) 0.0161(16) 0.0033(16) 0.0025(15) 0.0184(18)
C33 0.038(2) 0.044(2) 0.0203(18) 0.0029(16) -0.0026(15) 0.0135(18)
C34 0.0259(18) 0.0256(18) 0.0235(17) 0.0001(14) -0.0007(13) 0.0011(14)
C35 0.0248(17) 0.0248(18) 0.0178(16) -0.0018(14) 0.0039(13) 0.0027(14)
C36 0.0265(18) 0.0239(17) 0.0168(16) -0.0011(13) 0.0010(13) -0.0024(14)
C37 0.0207(16) 0.0222(17) 0.0201(16) 0.0009(13) -0.0006(13) -0.0016(14)
C38 0.0208(16) 0.0202(17) 0.0203(16) -0.0030(13) 0.0003(13) -0.0018(13)
C39 0.0236(16) 0.0239(17) 0.0186(15) 0.0009(13) -0.0018(14) -0.0056(15)
C40 0.0274(18) 0.035(2) 0.0202(16) 0.0025(15) -0.0039(13) 0.0021(15)
C41 0.0235(18) 0.033(2) 0.0221(17) 0.0012(14) 0.0005(14) 0.0050(15)
N42 0.0214(14) 0.0246(15) 0.0139(12) 0.0002(11) -0.0002(10) -0.0002(11)
C43 0.0287(18) 0.0303(19) 0.0225(16) 0.0034(15) -0.0006(14) 0.0062(15)
C44 0.037(2) 0.057(3) 0.031(2) -0.0023(18) 0.0034(17) 0.0224(19)
C45 0.043(2) 0.039(2) 0.050(3) 0.0116(19) 0.0035(18) 0.0113(18)
C46 0.034(2) 0.050(2) 0.045(2) -0.0012(19) -0.0009(18) -0.0049(18)
C47 0.0263(19) 0.0315(19) 0.0168(15) -0.0001(14) -0.0007(13) 0.0014(14)
C48 0.042(2) 0.052(2) 0.0192(17) 0.0000(16) -0.0026(15) 0.0060(18)
C49 0.047(2) 0.034(2) 0.0194(17) -0.0037(15) -0.0031(16) -0.0012(17)
C50 0.039(2) 0.041(2) 0.0258(18) -0.0002(16) 0.0067(16) -0.0030(17)
P60 0.0290(5) 0.0458(6) 0.0223(5) -0.0057(4) 0.0017(4) 0.0084(4)
F61 0.0554(16) 0.203(4) 0.0280(14) -0.0114(17) 0.0049(12) 0.063(2)
F62 0.0518(14) 0.0764(17) 0.0350(12) -0.0182(12) -0.0121(11) 0.0043(13)
F63 0.0352(12) 0.0611(14) 0.0304(11) -0.0078(10) 0.0072(9) 0.0108(11)
F64 0.0375(12) 0.0759(16) 0.0327(12) 0.0057(11) -0.0060(10) -0.0108(11)
F65 0.0612(16) 0.0713(17) 0.0720(18) 0.0382(14) -0.0129(13) -0.0145(14)
F66 0.094(2) 0.0377(13) 0.0612(16) -0.0105(12) -0.0239(14) 0.0126(13)

_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 O1 1.983(2) . ?
Pd1 N31 1.994(2) . ?
Pd1 N42 2.009(2) . ?
Pd1 N7 2.021(2) . ?
O1 C1 1.307(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.439(4) . ?
C2 C3 1.381(4) . ?
C2 C14 1.533(4) . ?
C3 C4 1.439(4) . ?
C4 C5 1.355(4) . ?
C4 C18 1.528(4) . ?
C5 C6 1.422(4) . ?
C6 N7 1.360(4) . ?
N7 C8 1.424(4) . ?
C8 C9 1.397(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.392(5) . ?
C13 C22 1.491(5) . ?
C14 C15 1.528(4) . ?
C14 C16 1.535(4) . ?
C14 C17 1.538(5) . ?
C18 C21 1.525(5) . ?
C18 C20 1.535(5) . ?
C18 C19 1.543(5) . ?
C22 F25 1.338(4) . ?
C22 F24 1.338(4) . ?
C22 F23 1.340(4) . ?
N31 C32 1.345(4) . ?
N31 C36 1.353(4) . ?
C32 C33 1.373(5) . ?
C33 C34 1.397(4) . ?
C34 C35 1.393(4) . ?
C34 C43 1.528(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.481(4) . ?
C37 C38 1.372(4) . ?
C37 N42 1.381(4) . ?
C38 C39 1.399(4) . ?
C39 C40 1.388(5) . ?
C39 C47 1.531(4) . ?
C40 C41 1.370(4) . ?
C41 N42 1.337(4) . ?
C43 C44 1.522(5) . ?
C43 C45 1.532(5) . ?
C43 C46 1.537(5) . ?
C47 C48 1.527(4) . ?
C47 C50 1.530(4) . ?
C47 C49 1.537(5) . ?
P60 F65 1.581(3) . ?
P60 F61 1.582(2) . ?
P60 F66 1.589(3) . ?
P60 F64 1.593(2) . ?
P60 F63 1.595(2) . ?
P60 F62 1.601(2) . ?

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
O1 Pd1 N31 92.61(10) . . ?
O1 Pd1 N42 173.00(9) . . ?
N31 Pd1 N42 80.42(10) . . ?
O1 Pd1 N7 81.41(9) . . ?
N31 Pd1 N7 173.61(10) . . ?
N42 Pd1 N7 105.58(10) . . ?
C1 O1 Pd1 114.23(19) . . ?
O1 C1 C2 123.1(3) . . ?
O1 C1 C6 116.9(3) . . ?
C2 C1 C6 120.0(3) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 C14 123.6(3) . . ?
C1 C2 C14 119.9(3) . . ?
C2 C3 C4 124.3(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C18 122.6(3) . . ?
C3 C4 C18 118.9(3) . . ?
C4 C5 C6 120.1(3) . . ?
N7 C6 C5 124.7(3) . . ?
N7 C6 C1 115.2(3) . . ?
C5 C6 C1 120.1(3) . . ?
C6 N7 C8 116.9(3) . . ?
C6 N7 Pd1 111.68(19) . . ?
C8 N7 Pd1 131.5(2) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 N7 119.5(3) . . ?
C13 C8 N7 121.2(3) . . ?
C10 C9 C8 120.2(3) . . ?
C11 C10 C9 120.2(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.5(3) . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 C22 120.1(3) . . ?
C8 C13 C22 120.5(3) . . ?
C15 C14 C2 111.7(3) . . ?
C15 C14 C16 107.3(3) . . ?
C2 C14 C16 109.5(3) . . ?
C15 C14 C17 107.9(3) . . ?
C2 C14 C17 109.9(3) . . ?
C16 C14 C17 110.4(3) . . ?
C21 C18 C4 110.4(3) . . ?
C21 C18 C20 109.3(3) . . ?
C4 C18 C20 111.2(3) . . ?
C21 C18 C19 109.5(3) . . ?
C4 C18 C19 109.6(3) . . ?
C20 C18 C19 106.8(3) . . ?
F25 C22 F24 105.9(3) . . ?
F25 C22 F23 105.9(3) . . ?
F24 C22 F23 106.2(3) . . ?
F25 C22 C13 113.8(3) . . ?
F24 C22 C13 112.4(3) . . ?
F23 C22 C13 112.0(3) . . ?
C32 N31 C36 119.2(3) . . ?
C32 N31 Pd1 123.6(2) . . ?
C36 N31 Pd1 116.7(2) . . ?
N31 C32 C33 121.7(3) . . ?
C32 C33 C34 120.5(3) . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C43 124.2(3) . . ?
C33 C34 C43 118.9(3) . . ?
C36 C35 C34 120.7(3) . . ?
N31 C36 C35 121.0(3) . . ?
N31 C36 C37 113.4(3) . . ?
C35 C36 C37 125.5(3) . . ?
C38 C37 N42 121.2(3) . . ?
C38 C37 C36 124.7(3) . . ?
N42 C37 C36 114.1(3) . . ?
C37 C38 C39 121.3(3) . . ?
C40 C39 C38 116.0(3) . . ?
C40 C39 C47 122.6(3) . . ?
C38 C39 C47 121.3(3) . . ?
C41 C40 C39 120.8(3) . . ?
N42 C41 C40 123.2(3) . . ?
C41 N42 C37 117.4(3) . . ?
C41 N42 Pd1 127.7(2) . . ?
C37 N42 Pd1 114.89(19) . . ?
C44 C43 C34 112.1(3) . . ?
C44 C43 C45 109.4(3) . . ?
C34 C43 C45 109.4(3) . . ?
C44 C43 C46 109.2(3) . . ?
C34 C43 C46 108.2(3) . . ?
C45 C43 C46 108.5(3) . . ?
C48 C47 C50 109.3(3) . . ?
C48 C47 C39 111.4(3) . . ?
C50 C47 C39 108.6(3) . . ?
C48 C47 C49 108.2(3) . . ?
C50 C47 C49 109.9(3) . . ?
C39 C47 C49 109.4(3) . . ?
F65 P60 F61 89.84(17) . . ?
F65 P60 F66 179.04(16) . . ?
F61 P60 F66 91.06(17) . . ?
F65 P60 F64 90.75(13) . . ?
F61 P60 F64 89.93(14) . . ?
F66 P60 F64 88.93(13) . . ?
F65 P60 F63 89.86(14) . . ?
F61 P60 F63 179.65(19) . . ?
F66 P60 F63 89.23(13) . . ?
F64 P60 F63 89.89(11) . . ?
F65 P60 F62 89.32(13) . . ?
F61 P60 F62 90.47(14) . . ?
F66 P60 F62 90.99(13) . . ?
F64 P60 F62 179.60(14) . . ?
F63 P60 F62 89.71(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.077

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 281239'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[C39 H48 F3 N3 O Pd]2+, (B F4)-, (P F6)-, 2 CH2CL2'
_chemical_formula_sum            'C41 H52 B Cl4 F13 N3 O P Pd'
_chemical_formula_weight         1139.84

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'
B B 0.0013 0.0007 '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'
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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   37.901(2)
_cell_length_b                   11.5338(6)
_cell_length_c                   26.740(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.352(6)
_cell_angle_gamma                90.00
_cell_volume                     9650.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50kV, 80mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       
'1666 images at 0.5 deg. stewise rotation in omega and phi, 37 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76981
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         29.00
_reflns_number_total             12804
_reflns_number_gt                9741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0502P)^2^+54.9525P] 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         12804
_refine_ls_number_parameters     614
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.076
_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 0.239366(7) 1.04835(2) 0.622166(11) 0.01747(7) Uani 1 1 d . . .
O1 O 0.28212(7) 1.0542(2) 0.59962(10) 0.0215(5) Uani 1 1 d . . .
C1 C 0.32035(10) 1.0525(3) 0.64273(15) 0.0206(6) Uani 1 1 d . . .
C2 C 0.35541(11) 1.0499(3) 0.63488(16) 0.0235(7) Uani 1 1 d . . .
C3 C 0.39478(11) 1.0417(3) 0.68711(16) 0.0263(7) Uani 1 1 d . . .
H3 H 0.4183 1.0391 0.6835 0.032 Uiso 1 1 calc R . .
C4 C 0.40474(10) 1.0364(3) 0.74859(16) 0.0258(7) Uani 1 1 d . . .
C5 C 0.37301(10) 1.0458(3) 0.75688(16) 0.0260(7) Uani 1 1 d . . .
H5 H 0.3793 1.0481 0.7966 0.031 Uiso 1 1 calc R . .
C6 C 0.32982(10) 1.0521(3) 0.70527(15) 0.0208(6) Uani 1 1 d . . .
N7 N 0.29575(8) 1.0542(3) 0.70623(12) 0.0200(5) Uani 1 1 d . . .
C8 C 0.30245(10) 1.0713(3) 0.76433(15) 0.0225(7) Uani 1 1 d . . .
C9 C 0.30845(11) 1.1845(3) 0.78621(16) 0.0263(7) Uani 1 1 d . . .
H9 H 0.3074 1.2478 0.7626 0.032 Uiso 1 1 calc R . .
C10 C 0.31598(13) 1.2035(4) 0.84245(17) 0.0350(9) Uani 1 1 d . . .
H10 H 0.3206 1.2801 0.8581 0.042 Uiso 1 1 calc R . .
C11 C 0.31681(13) 1.1107(4) 0.87622(18) 0.0364(9) Uani 1 1 d . . .
H11 H 0.3220 1.1242 0.9149 0.044 Uiso 1 1 calc R . .
C12 C 0.31029(12) 1.0008(4) 0.85440(17) 0.0329(8) Uani 1 1 d . . .
H12 H 0.3102 0.9384 0.8775 0.040 Uiso 1 1 calc R . .
C13 C 0.30373(11) 0.9784(3) 0.79848(16) 0.0261(7) Uani 1 1 d . . .
C14 C 0.34692(11) 1.0574(4) 0.57205(16) 0.0276(8) Uani 1 1 d . . .
C15 C 0.32064(13) 0.9513(4) 0.53404(18) 0.0351(9) Uani 1 1 d . . .
H15A H 0.3145 0.9576 0.4933 0.053 Uiso 1 1 calc R . .
H15B H 0.2937 0.9486 0.5312 0.053 Uiso 1 1 calc R . .
H15C H 0.3370 0.8803 0.5535 0.053 Uiso 1 1 calc R . .
C16 C 0.38872(13) 1.0580(5) 0.57585(19) 0.0410(10) Uani 1 1 d . . .
H16A H 0.3824 1.0654 0.5350 0.061 Uiso 1 1 calc R . .
H16B H 0.4042 0.9855 0.5942 0.061 Uiso 1 1 calc R . .
H16C H 0.4064 1.1237 0.6007 0.061 Uiso 1 1 calc R . .
C17 C 0.32303(13) 1.1700(4) 0.54179(17) 0.0340(9) Uani 1 1 d . . .
H17A H 0.3402 1.2361 0.5668 0.051 Uiso 1 1 calc R . .
H17B H 0.2956 1.1698 0.5374 0.051 Uiso 1 1 calc R . .
H17C H 0.3180 1.1763 0.5017 0.051 Uiso 1 1 calc R . .
C18 C 0.45131(11) 1.0196(4) 0.80037(18) 0.0338(9) Uani 1 1 d . . .
C19 C 0.45717(12) 1.0152(5) 0.86181(18) 0.0471(12) Uani 1 1 d . . .
H19A H 0.4483 1.0893 0.8693 0.071 Uiso 1 1 calc R . .
H19B H 0.4873 1.0010 0.8938 0.071 Uiso 1 1 calc R . .
H19C H 0.4397 0.9526 0.8617 0.071 Uiso 1 1 calc R . .
C20 C 0.46656(15) 0.9040(5) 0.7898(2) 0.0540(13) Uani 1 1 d . . .
H20A H 0.4960 0.8888 0.8238 0.081 Uiso 1 1 calc R . .
H20B H 0.4653 0.9087 0.7522 0.081 Uiso 1 1 calc R . .
H20C H 0.4480 0.8409 0.7866 0.081 Uiso 1 1 calc R . .
C21 C 0.47762(12) 1.1207(5) 0.80060(19) 0.0439(11) Uani 1 1 d . . .
H21A H 0.4682 1.1932 0.8086 0.066 Uiso 1 1 calc R . .
H21B H 0.4736 1.1255 0.7611 0.066 Uiso 1 1 calc R . .
H21C H 0.5079 1.1080 0.8322 0.066 Uiso 1 1 calc R . .
C22 C 0.29995(13) 0.8574(4) 0.77732(18) 0.0328(8) Uani 1 1 d . . .
F23 F 0.33486(8) 0.8235(2) 0.77942(12) 0.0420(6) Uani 1 1 d . . .
F24 F 0.26683(8) 0.8409(2) 0.71957(12) 0.0438(6) Uani 1 1 d . . .
F25 F 0.29533(10) 0.7810(2) 0.81083(13) 0.0505(7) Uani 1 1 d . . .
N31 N 0.19256(8) 1.0347(2) 0.63600(12) 0.0176(5) Uani 1 1 d . . .
C32 C 0.19688(10) 1.0335(3) 0.68928(14) 0.0211(7) Uani 1 1 d . . .
H32 H 0.2247 1.0410 0.7255 0.025 Uiso 1 1 calc R . .
C33 C 0.16233(11) 1.0218(3) 0.69351(15) 0.0218(7) Uani 1 1 d . . .
H33 H 0.1668 1.0211 0.7322 0.026 Uiso 1 1 calc R . .
C34 C 0.12125(10) 1.0111(3) 0.64172(15) 0.0210(7) Uani 1 1 d . . .
C35 C 0.11719(10) 1.0115(3) 0.58658(15) 0.0217(7) Uani 1 1 d . . .
H35 H 0.0897 1.0039 0.5499 0.026 Uiso 1 1 calc R . .
C36 C 0.15268(10) 1.0230(3) 0.58469(14) 0.0191(6) Uani 1 1 d . . .
C37 C 0.15079(10) 1.0244(3) 0.52842(14) 0.0198(7) Uani 1 1 d . . .
C38 C 0.11364(10) 1.0118(3) 0.47087(15) 0.0242(7) Uani 1 1 d . . .
H38 H 0.0869 1.0034 0.4660 0.029 Uiso 1 1 calc R . .
C39 C 0.11537(11) 1.0113(3) 0.42023(15) 0.0237(7) Uani 1 1 d . . .
C40 C 0.15542(11) 1.0240(3) 0.43053(15) 0.0258(8) Uani 1 1 d . . .
H40 H 0.1580 1.0231 0.3972 0.031 Uiso 1 1 calc R . .
C41 C 0.19145(11) 1.0377(3) 0.48845(15) 0.0241(7) Uani 1 1 d . . .
H41 H 0.2185 1.0472 0.4943 0.029 Uiso 1 1 calc R . .
N42 N 0.18910(8) 1.0379(3) 0.53667(12) 0.0195(5) Uani 1 1 d . . .
C43 C 0.08269(11) 0.9993(4) 0.64568(16) 0.0266(7) Uani 1 1 d . . .
C44 C 0.04071(11) 1.0015(4) 0.58336(17) 0.0332(9) Uani 1 1 d . . .
H44A H 0.0385 1.0742 0.5628 0.050 Uiso 1 1 calc R . .
H44B H 0.0168 0.9957 0.5878 0.050 Uiso 1 1 calc R . .
H44C H 0.0398 0.9359 0.5594 0.050 Uiso 1 1 calc R . .
C45 C 0.08343(13) 1.1009(4) 0.6836(2) 0.0412(11) Uani 1 1 d . . .
H45A H 0.0827 1.1744 0.6646 0.062 Uiso 1 1 calc R . .
H45B H 0.1096 1.0970 0.7246 0.062 Uiso 1 1 calc R . .
H45C H 0.0584 1.0960 0.6856 0.062 Uiso 1 1 calc R . .
C46 C 0.08686(13) 0.8841(4) 0.6770(2) 0.0401(10) Uani 1 1 d . . .
H46A H 0.0630 0.8756 0.6813 0.060 Uiso 1 1 calc R . .
H46B H 0.1139 0.8829 0.7172 0.060 Uiso 1 1 calc R . .
H46C H 0.0864 0.8199 0.6527 0.060 Uiso 1 1 calc R . .
C47 C 0.07565(11) 0.9988(4) 0.35563(16) 0.0300(8) Uani 1 1 d . . .
C48 C 0.03481(12) 0.9919(5) 0.35368(17) 0.0384(10) Uani 1 1 d . . .
H48A H 0.0363 0.9249 0.3773 0.058 Uiso 1 1 calc R . .
H48B H 0.0103 0.9835 0.3116 0.058 Uiso 1 1 calc R . .
H48C H 0.0316 1.0629 0.3709 0.058 Uiso 1 1 calc R . .
C49 C 0.07986(14) 0.8890(5) 0.3278(2) 0.0467(12) Uani 1 1 d . . .
H49A H 0.0823 0.8218 0.3520 0.070 Uiso 1 1 calc R . .
H49B H 0.1054 0.8943 0.3272 0.070 Uiso 1 1 calc R . .
H49C H 0.0545 0.8803 0.2863 0.070 Uiso 1 1 calc R . .
C50 C 0.07302(14) 1.1059(5) 0.31908(19) 0.0469(12) Uani 1 1 d . . .
H50A H 0.0476 1.1000 0.2775 0.070 Uiso 1 1 calc R . .
H50B H 0.0986 1.1095 0.3184 0.070 Uiso 1 1 calc R . .
H50C H 0.0712 1.1763 0.3381 0.070 Uiso 1 1 calc R . .
P60 P 0.43087(5) 1.21400(12) 1.00829(7) 0.0511(3) Uani 1 1 d . . .
F61 F 0.44183(12) 1.2003(4) 1.07459(15) 0.0813(11) Uani 1 1 d . . .
F62 F 0.45261(9) 1.3364(3) 1.02499(14) 0.0569(8) Uani 1 1 d . . .
F63 F 0.42074(16) 1.2246(4) 0.94234(18) 0.0969(14) Uani 1 1 d . . .
F64 F 0.41016(15) 1.0879(3) 0.9916(2) 0.0891(12) Uani 1 1 d . . .
F65 F 0.38670(9) 1.2658(3) 0.98520(15) 0.0609(8) Uani 1 1 d . . .
F66 F 0.47423(16) 1.1581(4) 1.0285(3) 0.128(2) Uani 1 1 d . . .
B70 B 0.2060(2) 0.8750(5) 0.8535(3) 0.0317(17) Uani 0.686(3) 1 d PD A 1
F71 F 0.22721(13) 0.8579(5) 0.8271(2) 0.088(2) Uani 0.686(3) 1 d PD A 1
F72 F 0.17960(13) 0.9736(3) 0.82761(16) 0.0484(9) Uani 0.686(3) 1 d PD A 1
F73 F 0.2302(3) 0.8880(9) 0.9151(3) 0.0568(12) Uani 0.686(3) 1 d PD A 1
F74 F 0.1764(2) 0.7830(6) 0.8377(6) 0.0522(12) Uani 0.686(3) 1 d PD A 1
B70X B 0.2192(4) 0.8587(10) 0.8638(6) 0.0317(17) Uani 0.314(3) 1 d PD A 2
F71X F 0.2540(3) 0.7893(8) 0.8805(4) 0.088(2) Uani 0.314(3) 1 d PD A 2
F72X F 0.2142(3) 0.9439(7) 0.8245(3) 0.0484(9) Uani 0.314(3) 1 d PD A 2
F73X F 0.2243(8) 0.9070(19) 0.9151(6) 0.0568(12) Uani 0.314(3) 1 d PD A 2
F74X F 0.1823(4) 0.7898(13) 0.8347(13) 0.0522(12) Uani 0.314(3) 1 d PD A 2
C80 C -0.04906(16) 0.6555(4) 0.4918(2) 0.0487(12) Uani 1 1 d . . .
H80A H -0.0248 0.6570 0.4874 0.058 Uiso 1 1 calc R . .
H80B H -0.0502 0.5773 0.5061 0.058 Uiso 1 1 calc R . .
Cl81 Cl -0.04054(5) 0.75875(12) 0.54546(6) 0.0605(4) Uani 1 1 d . . .
Cl82 Cl -0.09657(4) 0.68193(12) 0.42152(6) 0.0592(3) Uani 1 1 d . . .
C90 C 0.2218(2) 0.1924(5) 0.8961(4) 0.112(4) Uani 1 1 d . . .
H90A H 0.2280 0.1375 0.8737 0.134 Uiso 1 1 calc R . .
H90B H 0.2182 0.1464 0.9243 0.134 Uiso 1 1 calc R . .
Cl91 Cl 0.17447(4) 0.26043(12) 0.84545(7) 0.0567(3) Uani 1 1 d . . .
Cl92 Cl 0.26541(4) 0.28347(9) 0.93852(5) 0.0466(3) 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 0.01329(11) 0.02425(13) 0.01490(11) -0.00193(10) 0.00797(9) -0.00030(10)
O1 0.0169(10) 0.0298(13) 0.0197(11) -0.0034(10) 0.0115(9) -0.0019(10)
C1 0.0214(15) 0.0204(16) 0.0227(15) -0.0039(13) 0.0139(13) -0.0025(13)
C2 0.0203(15) 0.0276(17) 0.0262(16) -0.0039(15) 0.0153(14) -0.0025(14)
C3 0.0194(15) 0.035(2) 0.0297(18) -0.0009(16) 0.0167(14) 0.0027(15)
C4 0.0154(15) 0.034(2) 0.0239(16) -0.0010(15) 0.0086(13) 0.0005(14)
C5 0.0173(15) 0.038(2) 0.0208(16) -0.0004(15) 0.0096(13) -0.0016(15)
C6 0.0176(14) 0.0237(16) 0.0215(15) -0.0014(14) 0.0114(13) -0.0003(13)
N7 0.0169(12) 0.0255(14) 0.0174(12) -0.0009(11) 0.0095(10) -0.0009(11)
C8 0.0147(14) 0.035(2) 0.0162(15) -0.0018(13) 0.0076(12) -0.0007(13)
C9 0.0274(18) 0.0295(19) 0.0232(17) 0.0012(14) 0.0150(15) 0.0007(15)
C10 0.039(2) 0.039(2) 0.0253(19) -0.0042(17) 0.0173(17) 0.0001(18)
C11 0.040(2) 0.047(3) 0.0252(19) 0.0020(18) 0.0207(18) 0.0002(19)
C12 0.0296(19) 0.044(2) 0.0259(19) 0.0069(17) 0.0158(16) 0.0029(17)
C13 0.0213(16) 0.029(2) 0.0263(17) 0.0027(14) 0.0127(14) 0.0033(14)
C14 0.0221(16) 0.041(2) 0.0251(17) -0.0086(16) 0.0163(14) -0.0049(15)
C15 0.035(2) 0.044(2) 0.0313(19) -0.0113(18) 0.0215(17) -0.0023(19)
C16 0.0286(19) 0.069(3) 0.035(2) -0.009(2) 0.0241(18) -0.005(2)
C17 0.034(2) 0.046(2) 0.0254(18) 0.0000(17) 0.0186(17) -0.0060(18)
C18 0.0179(16) 0.053(3) 0.0275(19) 0.0042(17) 0.0111(15) 0.0052(16)
C19 0.0181(18) 0.088(4) 0.0246(19) 0.012(2) 0.0057(16) 0.006(2)
C20 0.033(2) 0.071(4) 0.050(3) 0.014(3) 0.018(2) 0.025(2)
C21 0.0214(18) 0.074(3) 0.032(2) -0.004(2) 0.0128(17) -0.010(2)
C22 0.035(2) 0.034(2) 0.033(2) 0.0031(17) 0.0209(18) -0.0020(17)
F23 0.0442(14) 0.0396(14) 0.0470(14) 0.0004(11) 0.0286(12) 0.0093(11)
F24 0.0420(14) 0.0340(13) 0.0421(14) -0.0076(11) 0.0156(12) -0.0067(11)
F25 0.0750(19) 0.0331(14) 0.0629(18) 0.0092(13) 0.0506(16) 0.0006(13)
N31 0.0151(12) 0.0233(14) 0.0160(12) -0.0019(11) 0.0098(10) -0.0007(10)
C32 0.0201(15) 0.0275(18) 0.0154(14) -0.0012(13) 0.0098(12) -0.0001(13)
C33 0.0217(16) 0.0293(19) 0.0170(15) 0.0003(13) 0.0124(13) 0.0009(13)
C34 0.0194(15) 0.0273(17) 0.0190(15) 0.0005(13) 0.0123(13) 0.0002(13)
C35 0.0145(14) 0.0322(19) 0.0165(15) -0.0012(13) 0.0076(12) 0.0005(13)
C36 0.0160(14) 0.0255(17) 0.0152(14) -0.0001(12) 0.0084(12) 0.0021(12)
C37 0.0170(14) 0.0262(18) 0.0171(14) 0.0008(12) 0.0102(12) 0.0024(12)
C38 0.0160(15) 0.040(2) 0.0165(15) -0.0003(14) 0.0089(13) 0.0004(14)
C39 0.0188(15) 0.037(2) 0.0151(15) 0.0013(14) 0.0095(13) 0.0021(14)
C40 0.0227(16) 0.041(2) 0.0179(15) 0.0013(14) 0.0138(14) 0.0023(15)
C41 0.0193(15) 0.036(2) 0.0205(15) 0.0001(15) 0.0132(13) 0.0018(14)
N42 0.0159(12) 0.0265(15) 0.0162(12) -0.0006(11) 0.0092(10) -0.0001(11)
C43 0.0198(16) 0.044(2) 0.0202(16) 0.0001(15) 0.0135(14) -0.0006(15)
C44 0.0174(16) 0.061(3) 0.0242(18) 0.0006(18) 0.0136(15) -0.0008(17)
C45 0.031(2) 0.064(3) 0.040(2) -0.018(2) 0.0269(19) -0.005(2)
C46 0.032(2) 0.057(3) 0.037(2) 0.008(2) 0.0227(18) -0.006(2)
C47 0.0204(16) 0.051(2) 0.0163(16) -0.0009(16) 0.0091(14) 0.0012(16)
C48 0.0184(17) 0.074(3) 0.0195(17) -0.0063(19) 0.0085(14) -0.0015(18)
C49 0.035(2) 0.067(3) 0.030(2) -0.017(2) 0.0130(18) 0.000(2)
C50 0.033(2) 0.067(3) 0.024(2) 0.011(2) 0.0061(17) -0.001(2)
P60 0.0533(8) 0.0499(8) 0.0566(8) 0.0126(6) 0.0349(7) 0.0085(6)
F61 0.084(2) 0.101(3) 0.0506(19) 0.0208(19) 0.0329(18) -0.019(2)
F62 0.0475(16) 0.0648(19) 0.0554(17) 0.0035(15) 0.0272(14) -0.0141(14)
F63 0.149(4) 0.097(3) 0.080(3) -0.008(2) 0.086(3) -0.021(3)
F64 0.136(4) 0.052(2) 0.110(3) 0.010(2) 0.087(3) 0.011(2)
F65 0.0437(16) 0.0539(18) 0.065(2) -0.0103(15) 0.0187(15) -0.0059(14)
F66 0.114(4) 0.106(4) 0.193(6) 0.059(4) 0.105(4) 0.061(3)
B70 0.069(6) 0.017(3) 0.020(3) -0.001(2) 0.031(4) 0.010(3)
F71 0.045(2) 0.145(5) 0.091(3) -0.081(4) 0.050(2) -0.032(3)
F72 0.082(3) 0.0308(18) 0.0323(17) 0.0015(14) 0.0327(19) -0.0035(17)
F73 0.034(3) 0.101(4) 0.0272(13) -0.0102(18) 0.0117(14) 0.020(2)
F74 0.058(2) 0.0331(17) 0.052(2) 0.0027(14) 0.023(2) -0.0044(16)
B70X 0.069(6) 0.017(3) 0.020(3) -0.001(2) 0.031(4) 0.010(3)
F71X 0.045(2) 0.145(5) 0.091(3) -0.081(4) 0.050(2) -0.032(3)
F72X 0.082(3) 0.0308(18) 0.0323(17) 0.0015(14) 0.0327(19) -0.0035(17)
F73X 0.034(3) 0.101(4) 0.0272(13) -0.0102(18) 0.0117(14) 0.020(2)
F74X 0.058(2) 0.0331(17) 0.052(2) 0.0027(14) 0.023(2) -0.0044(16)
C80 0.047(3) 0.046(3) 0.040(2) -0.002(2) 0.016(2) 0.006(2)
Cl81 0.0789(9) 0.0520(7) 0.0399(6) -0.0081(6) 0.0271(6) -0.0061(7)
Cl82 0.0547(7) 0.0536(7) 0.0412(6) -0.0013(6) 0.0099(6) 0.0020(6)
C90 0.074(4) 0.032(3) 0.109(6) 0.012(3) -0.020(4) -0.019(3)
Cl91 0.0437(6) 0.0470(7) 0.0654(8) -0.0002(6) 0.0224(6) -0.0100(5)
Cl92 0.0456(6) 0.0303(5) 0.0463(6) 0.0031(5) 0.0153(5) -0.0010(4)

_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 N42 1.989(3) . ?
Pd1 N31 2.012(3) . ?
Pd1 O1 2.024(2) . ?
Pd1 N7 2.050(3) . ?
O1 C1 1.242(4) . ?
C1 C2 1.458(4) . ?
C1 C6 1.499(4) . ?
C2 C3 1.354(5) . ?
C2 C14 1.524(5) . ?
C3 C4 1.466(5) . ?
C4 C5 1.345(5) . ?
C4 C18 1.521(5) . ?
C5 C6 1.428(4) . ?
C6 N7 1.306(4) . ?
N7 C8 1.439(4) . ?
C8 C13 1.391(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.389(6) . ?
C11 C12 1.359(6) . ?
C12 C13 1.394(5) . ?
C13 C22 1.483(6) . ?
C14 C17 1.528(6) . ?
C14 C16 1.529(5) . ?
C14 C15 1.543(5) . ?
C18 C19 1.529(6) . ?
C18 C21 1.532(6) . ?
C18 C20 1.542(7) . ?
C22 F25 1.337(5) . ?
C22 F24 1.345(5) . ?
C22 F23 1.350(5) . ?
N31 C32 1.339(4) . ?
N31 C36 1.358(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.387(5) . ?
C34 C35 1.393(5) . ?
C34 C43 1.530(5) . ?
C35 C36 1.381(4) . ?
C36 C37 1.465(4) . ?
C37 N42 1.349(4) . ?
C37 C38 1.388(4) . ?
C38 C39 1.392(5) . ?
C39 C40 1.389(5) . ?
C39 C47 1.528(5) . ?
C40 C41 1.379(5) . ?
C41 N42 1.342(4) . ?
C43 C44 1.522(5) . ?
C43 C46 1.532(6) . ?
C43 C45 1.538(6) . ?
C47 C48 1.521(5) . ?
C47 C49 1.522(6) . ?
C47 C50 1.543(6) . ?
P60 F65 1.541(3) . ?
P60 F66 1.551(4) . ?
P60 F62 1.567(3) . ?
P60 F63 1.584(4) . ?
P60 F61 1.584(4) . ?
P60 F64 1.592(4) . ?
B70 F71 1.349(5) . ?
B70 F73 1.369(5) . ?
B70 F72 1.412(5) . ?
B70 F74 1.423(5) . ?
B70X F72X 1.372(7) . ?
B70X F71X 1.386(7) . ?
B70X F73X 1.388(7) . ?
B70X F74X 1.402(7) . ?
C80 Cl82 1.746(5) . ?
C80 Cl81 1.749(5) . ?
C90 Cl91 1.710(6) . ?
C90 Cl92 1.734(6) . ?

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
N42 Pd1 N31 80.48(11) . . ?
N42 Pd1 O1 93.91(10) . . ?
N31 Pd1 O1 173.95(10) . . ?
N42 Pd1 N7 172.81(11) . . ?
N31 Pd1 N7 106.41(10) . . ?
O1 Pd1 N7 79.11(10) . . ?
C1 O1 Pd1 115.7(2) . . ?
O1 C1 C2 123.2(3) . . ?
O1 C1 C6 117.0(3) . . ?
C2 C1 C6 119.8(3) . . ?
C3 C2 C1 114.6(3) . . ?
C3 C2 C14 124.4(3) . . ?
C1 C2 C14 121.0(3) . . ?
C2 C3 C4 126.6(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C18 123.1(3) . . ?
C3 C4 C18 117.3(3) . . ?
C4 C5 C6 119.3(3) . . ?
N7 C6 C5 126.1(3) . . ?
N7 C6 C1 113.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C6 N7 C8 116.7(3) . . ?
C6 N7 Pd1 114.1(2) . . ?
C8 N7 Pd1 128.9(2) . . ?
C13 C8 C9 120.5(3) . . ?
C13 C8 N7 121.5(3) . . ?
C9 C8 N7 117.9(3) . . ?
C10 C9 C8 119.3(4) . . ?
C9 C10 C11 120.0(4) . . ?
C12 C11 C10 120.5(4) . . ?
C11 C12 C13 120.8(4) . . ?
C8 C13 C12 118.7(4) . . ?
C8 C13 C22 121.0(3) . . ?
C12 C13 C22 120.2(4) . . ?
C2 C14 C17 109.0(3) . . ?
C2 C14 C16 111.1(3) . . ?
C17 C14 C16 108.2(3) . . ?
C2 C14 C15 109.7(3) . . ?
C17 C14 C15 110.9(3) . . ?
C16 C14 C15 107.9(3) . . ?
C4 C18 C19 111.9(3) . . ?
C4 C18 C21 109.0(3) . . ?
C19 C18 C21 108.7(4) . . ?
C4 C18 C20 107.8(4) . . ?
C19 C18 C20 109.1(4) . . ?
C21 C18 C20 110.4(4) . . ?
F25 C22 F24 106.6(3) . . ?
F25 C22 F23 106.1(3) . . ?
F24 C22 F23 105.4(3) . . ?
F25 C22 C13 112.7(3) . . ?
F24 C22 C13 113.4(3) . . ?
F23 C22 C13 112.0(3) . . ?
C32 N31 C36 118.2(3) . . ?
C32 N31 Pd1 127.2(2) . . ?
C36 N31 Pd1 114.6(2) . . ?
N31 C32 C33 122.3(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C35 116.6(3) . . ?
C33 C34 C43 121.1(3) . . ?
C35 C34 C43 122.3(3) . . ?
C36 C35 C34 120.7(3) . . ?
N31 C36 C35 121.6(3) . . ?
N31 C36 C37 114.7(3) . . ?
C35 C36 C37 123.7(3) . . ?
N42 C37 C38 121.2(3) . . ?
N42 C37 C36 114.1(3) . . ?
C38 C37 C36 124.7(3) . . ?
C37 C38 C39 120.3(3) . . ?
C40 C39 C38 116.9(3) . . ?
C40 C39 C47 120.2(3) . . ?
C38 C39 C47 122.9(3) . . ?
C41 C40 C39 120.9(3) . . ?
N42 C41 C40 121.2(3) . . ?
C41 N42 C37 119.4(3) . . ?
C41 N42 Pd1 124.4(2) . . ?
C37 N42 Pd1 116.1(2) . . ?
C44 C43 C34 111.8(3) . . ?
C44 C43 C46 109.6(3) . . ?
C34 C43 C46 107.9(3) . . ?
C44 C43 C45 109.1(3) . . ?
C34 C43 C45 108.4(3) . . ?
C46 C43 C45 110.0(3) . . ?
C48 C47 C49 108.9(4) . . ?
C48 C47 C39 112.2(3) . . ?
C49 C47 C39 108.8(3) . . ?
C48 C47 C50 108.6(4) . . ?
C49 C47 C50 110.1(4) . . ?
C39 C47 C50 108.1(3) . . ?
F65 P60 F66 177.1(3) . . ?
F65 P60 F62 92.43(18) . . ?
F66 P60 F62 89.5(3) . . ?
F65 P60 F63 89.9(2) . . ?
F66 P60 F63 87.9(3) . . ?
F62 P60 F63 90.3(2) . . ?
F65 P60 F61 91.5(2) . . ?
F66 P60 F61 90.6(3) . . ?
F62 P60 F61 90.4(2) . . ?
F63 P60 F61 178.4(3) . . ?
F65 P60 F64 89.4(2) . . ?
F66 P60 F64 88.6(3) . . ?
F62 P60 F64 178.1(2) . . ?
F63 P60 F64 89.3(2) . . ?
F61 P60 F64 89.9(2) . . ?
F71 B70 F73 117.1(5) . . ?
F71 B70 F72 109.1(4) . . ?
F73 B70 F72 108.0(4) . . ?
F71 B70 F74 109.8(4) . . ?
F73 B70 F74 108.5(4) . . ?
F72 B70 F74 103.5(5) . . ?
F72X B70X F71X 110.8(6) . . ?
F72X B70X F73X 110.6(6) . . ?
F71X B70X F73X 109.7(6) . . ?
F72X B70X F74X 108.5(6) . . ?
F71X B70X F74X 108.8(6) . . ?
F73X B70X F74X 108.4(6) . . ?
Cl82 C80 Cl81 111.4(3) . . ?
Cl91 C90 Cl92 115.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.105

#===END