data_str-349
_publ_requested_journal          BJOC
_publ_contact_author_name        'Thomas Strassner'
_publ_contact_author_address     
;Fachrichtung Chemie und Lebensmittelchemie
Professur fuer Physikalische Organische Chemie
TU Dresden
01062 Dresden
Germany
;
_publ_contact_author_email       thomas.strassner@chemie.tu-dresden.de
_publ_contact_author_phone       '+49 351 463 38535'
_publ_contact_author_fax         '+49 351 463 38571'
loop_
_publ_author_name
_publ_author_address
'Meyer, Dirk'
;Fachrichtung Chemie und Lebensmittelchemie
Professur fuer Physikalische Organische Chemie
TU Dresden
01062 Dresden
Germany
;
'Strassner, Thomas'
;Fachrichtung Chemie und Lebensmittelchemie
Professur fuer Physikalische Organische Chemie
TU Dresden
01062 Dresden
Germany
;
_publ_section_title              
;Methyl-Palladium Complexes with Pyrimidine-Functionalized 
N-Heterocyclic Carbene Ligands
;
_publ_section_abstract           
;
A series of methyl-palladium(II) complexes with 
pyrimidine-NHC ligands carrying different aryl- and alkyl 
substituents R ([((pym)^(NHC-R))PdII(CH3)X] 
with X=Cl, CF3COO, CH3) has been prepared by 
transmetalation reactions from the corresponding 
silver complexes and 
chloro(methyl)(cyclooctadiene)palladium(II). 
The dimethyl(1-(2-pyrimidyl)-3-
(2,6-diisopropylphenyl)imidazolin-2-ylidene)
palladium(II) complex was synthesized via the 
free carbene route. All complexes were fully 
characterized by standard methods and in 
three cases also by a solid state structure.
;
_publ_section_references         
;
Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
enCIFer. J. Appl. Cryst. 37, 331-334.

Farrugia, L.J. (1997). J. Appl. Cryst. 30, 565. 

Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003).
J. Appl. Cryst. 36, 220--229.

COLLECT (2001)Data Collection Software for Nonius-kappa CCD devices. 
Bruker AXS: Delft, The Netherlands.

Sheldrick, G. M. (2008). Acta Crystallogr. A64, 112-122.

Bruker SADABS (2002). Area Detector Absorption and Other Corrections,
2.03. Delft, The Netherlands.

Spek, A. L. (2007). PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H25 F3 N4 O2 Pd'
_chemical_formula_sum            'C22 H25 F3 N4 O2 Pd'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method dichlormethane
_chemical_melting_point          505

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      198(2)
_chemical_formula_weight         540.86

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'
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'
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   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.2900(6)
_cell_length_b                   20.254(2)
_cell_length_c                   15.2870(6)
_cell_angle_alpha                90
_cell_angle_beta                 127.010(4)
_cell_angle_gamma                90
_cell_volume                     2296.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    363
_cell_measurement_theta_min      3.349
_cell_measurement_theta_max      23.104
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_process_details   'SADABS 2.03.(Sheldrick,Bruker AXS Inc.,2002)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27751
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         26.40
_reflns_number_total             4684
_reflns_number_gt                4050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep III 1.0.3 (M.N.Burnett,C.K.Johnson,2000)'
_computing_publication_material  'XCIF 6.12 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4684
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_restrained_S_all      1.508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.09080(2) 0.118113(8) 0.500896(12) 0.02597(8) Uani 1 1 d . . .
O1 O 1.2909(2) 0.04912(8) 0.60643(12) 0.0373(4) Uani 1 1 d . . .
N1 N 0.7437(2) 0.16462(9) 0.41412(14) 0.0283(4) Uani 1 1 d . . .
N2 N 0.8155(2) 0.22374(9) 0.33037(14) 0.0279(4) Uani 1 1 d . . .
F3 F 1.6222(3) 0.01181(10) 0.87956(13) 0.0839(6) Uani 1 1 d . . .
F2 F 1.4003(2) -0.04758(9) 0.75840(16) 0.0794(6) Uani 1 1 d . . .
N3 N 0.9147(2) 0.08217(9) 0.53766(14) 0.0281(4) Uani 1 1 d . . .
N4 N 0.6330(3) 0.11146(10) 0.49667(17) 0.0397(5) Uani 1 1 d . . .
C1 C 0.8807(3) 0.17477(10) 0.40541(16) 0.0264(5) Uani 1 1 d . . .
F1 F 1.6078(3) -0.02575(9) 0.74481(17) 0.0788(6) Uani 1 1 d . . .
C3 C 0.6426(3) 0.24261(12) 0.29342(19) 0.0346(5) Uani 1 1 d . . .
H3A H 0.5701 0.2756 0.2403 0.041 Uiso 1 1 calc R . .
C21 C 1.4067(3) 0.06187(11) 0.70503(19) 0.0336(5) Uani 1 1 d . . .
C4 C 0.7599(3) 0.11653(10) 0.48669(18) 0.0281(5) Uani 1 1 d . . .
C7 C 0.6586(4) 0.06470(13) 0.5681(2) 0.0437(6) Uani 1 1 d . . .
H7A H 0.5693 0.0586 0.5792 0.052 Uiso 1 1 calc R . .
C6 C 0.8096(3) 0.02598(12) 0.62470(19) 0.0396(6) Uani 1 1 d . . .
H6A H 0.8259 -0.0067 0.6745 0.047 Uiso 1 1 calc R . .
C12 C 0.9890(4) 0.24382(13) 0.1695(2) 0.0452(7) Uani 1 1 d . . .
H12A H 0.9796 0.2236 0.1102 0.054 Uiso 1 1 calc R . .
C2 C 0.5978(3) 0.20621(12) 0.34575(18) 0.0350(5) Uani 1 1 d . . .
H2A H 0.4885 0.2081 0.3381 0.042 Uiso 1 1 calc R . .
C9 C 1.0147(3) 0.30686(12) 0.34059(18) 0.0353(5) Uani 1 1 d . . .
C8 C 0.9087(3) 0.25126(11) 0.28977(18) 0.0302(5) Uani 1 1 d . . .
C20 C 1.2534(3) 0.15623(13) 0.4677(2) 0.0402(6) Uani 1 1 d . . .
H20A H 1.2955 0.1208 0.4445 0.060 Uiso 1 1 calc R . .
H20B H 1.3572 0.1775 0.5335 0.060 Uiso 1 1 calc R . .
H20C H 1.1866 0.1889 0.4088 0.060 Uiso 1 1 calc R . .
C10 C 1.1124(3) 0.32896(13) 0.3043(2) 0.0426(6) Uani 1 1 d . . .
H10A H 1.1873 0.3668 0.3372 0.051 Uiso 1 1 calc R . .
C5 C 0.9371(3) 0.03577(11) 0.60745(18) 0.0324(5) Uani 1 1 d . . .
H5A H 1.0428 0.0093 0.6456 0.039 Uiso 1 1 calc R . .
C22 C 1.5104(4) 0.00044(13) 0.7734(2) 0.0420(6) Uani 1 1 d . . .
C14 C 1.0301(4) 0.34165(12) 0.4348(2) 0.0419(6) Uani 1 1 d . . .
H14A H 0.9352 0.3229 0.4393 0.050 Uiso 1 1 calc R . .
C11 C 1.1017(4) 0.29651(14) 0.2211(2) 0.0474(7) Uani 1 1 d . . .
H11A H 1.1733 0.3110 0.1995 0.057 Uiso 1 1 calc R . .
C13 C 0.8875(3) 0.21880(12) 0.20163(18) 0.0370(5) Uani 1 1 d . . .
O2 O 1.4478(4) 0.11455(10) 0.75094(18) 0.0933(10) Uani 1 1 d . . .
C17 C 0.7658(4) 0.15929(13) 0.1450(2) 0.0477(7) Uani 1 1 d . . .
H17A H 0.7006 0.1522 0.1777 0.057 Uiso 1 1 calc R . .
C19 C 0.8737(5) 0.09803(17) 0.1665(3) 0.0770(11) Uani 1 1 d . . .
H19A H 0.7920 0.0603 0.1298 0.116 Uiso 1 1 calc R . .
H19B H 0.9560 0.0898 0.2455 0.116 Uiso 1 1 calc R . .
H19C H 0.9435 0.1040 0.1382 0.116 Uiso 1 1 calc R . .
C16 C 1.2120(4) 0.32969(18) 0.5445(2) 0.0673(9) Uani 1 1 d . . .
H16A H 1.2315 0.2821 0.5584 0.101 Uiso 1 1 calc R . .
H16B H 1.2140 0.3509 0.6028 0.101 Uiso 1 1 calc R . .
H16C H 1.3077 0.3484 0.5429 0.101 Uiso 1 1 calc R . .
C18 C 0.6250(4) 0.17107(19) 0.0239(2) 0.0679(9) Uani 1 1 d . . .
H18A H 0.5479 0.1320 -0.0095 0.102 Uiso 1 1 calc R . .
H18B H 0.6844 0.1796 -0.0105 0.102 Uiso 1 1 calc R . .
H18C H 0.5512 0.2093 0.0131 0.102 Uiso 1 1 calc R . .
C15 C 0.9951(6) 0.41595(16) 0.4135(3) 0.0823(11) Uani 1 1 d . . .
H15A H 0.8770 0.4231 0.3432 0.123 Uiso 1 1 calc R . .
H15B H 1.0890 0.4359 0.4112 0.123 Uiso 1 1 calc R . .
H15C H 0.9970 0.4363 0.4723 0.123 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.956(2) . ?
Pd1 C20 2.015(2) . ?
Pd1 O1 2.0976(15) . ?
Pd1 N3 2.1514(18) . ?
O1 C21 1.242(3) . ?
N1 C1 1.373(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.415(3) . ?
N2 C1 1.353(2) . ?
N2 C3 1.397(3) . ?
N2 C8 1.446(3) . ?
F3 C22 1.317(3) . ?
F2 C22 1.327(3) . ?
N3 C5 1.341(3) . ?
N3 C4 1.346(3) . ?
N4 C4 1.281(3) . ?
N4 C7 1.354(3) . ?
F1 C22 1.330(3) . ?
C3 C2 1.326(3) . ?
C3 H3A 0.9500 . ?
C21 O2 1.206(3) . ?
C21 C22 1.535(3) . ?
C7 C6 1.367(4) . ?
C7 H7A 0.9500 . ?
C6 C5 1.374(3) . ?
C6 H6A 0.9500 . ?
C12 C11 1.365(4) . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9500 . ?
C2 H2A 0.9500 . ?
C9 C8 1.386(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.530(3) . ?
C8 C13 1.402(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C5 H5A 0.9500 . ?
C14 C16 1.521(4) . ?
C14 C15 1.533(4) . ?
C14 H14A 1.0000 . ?
C11 H11A 0.9500 . ?
C13 C17 1.517(3) . ?
C17 C19 1.502(4) . ?
C17 C18 1.509(4) . ?
C17 H17A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 C20 98.62(9) . . ?
C1 Pd1 O1 171.42(8) . . ?
C20 Pd1 O1 89.85(8) . . ?
C1 Pd1 N3 79.59(8) . . ?
C20 Pd1 N3 177.24(8) . . ?
O1 Pd1 N3 91.99(7) . . ?
C21 O1 Pd1 120.92(15) . . ?
C1 N1 C2 112.18(17) . . ?
C1 N1 C4 120.81(18) . . ?
C2 N1 C4 127.01(19) . . ?
C1 N2 C3 111.23(18) . . ?
C1 N2 C8 124.64(17) . . ?
C3 N2 C8 124.08(18) . . ?
C5 N3 C4 115.03(19) . . ?
C5 N3 Pd1 131.82(16) . . ?
C4 N3 Pd1 112.92(14) . . ?
C4 N4 C7 115.1(2) . . ?
N2 C1 N1 102.96(17) . . ?
N2 C1 Pd1 143.04(16) . . ?
N1 C1 Pd1 114.00(14) . . ?
C2 C3 N2 107.8(2) . . ?
C2 C3 H3A 126.1 . . ?
N2 C3 H3A 126.1 . . ?
O2 C21 O1 129.0(2) . . ?
O2 C21 C22 118.1(2) . . ?
O1 C21 C22 112.8(2) . . ?
N4 C4 N3 129.0(2) . . ?
N4 C4 N1 118.5(2) . . ?
N3 C4 N1 112.47(19) . . ?
N4 C7 C6 121.8(2) . . ?
N4 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C3 C2 N1 105.8(2) . . ?
C3 C2 H2A 127.1 . . ?
N1 C2 H2A 127.1 . . ?
C8 C9 C10 116.9(2) . . ?
C8 C9 C14 122.3(2) . . ?
C10 C9 C14 120.8(2) . . ?
C9 C8 C13 124.1(2) . . ?
C9 C8 N2 118.65(19) . . ?
C13 C8 N2 117.2(2) . . ?
Pd1 C20 H20A 109.5 . . ?
Pd1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Pd1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
N3 C5 C6 121.0(2) . . ?
N3 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
F3 C22 F2 107.2(2) . . ?
F3 C22 F1 106.7(2) . . ?
F2 C22 F1 104.9(2) . . ?
F3 C22 C21 113.8(2) . . ?
F2 C22 C21 112.0(2) . . ?
F1 C22 C21 111.8(2) . . ?
C16 C14 C9 112.1(2) . . ?
C16 C14 C15 110.1(2) . . ?
C9 C14 C15 111.4(2) . . ?
C16 C14 H14A 107.7 . . ?
C9 C14 H14A 107.7 . . ?
C15 C14 H14A 107.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C12 C13 C8 115.7(2) . . ?
C12 C13 C17 121.2(2) . . ?
C8 C13 C17 123.1(2) . . ?
C19 C17 C18 111.7(3) . . ?
C19 C17 C13 111.2(3) . . ?
C18 C17 C13 111.9(2) . . ?
C19 C17 H17A 107.3 . . ?
C18 C17 H17A 107.3 . . ?
C13 C17 H17A 107.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Pd1 O1 C21 89.63(19) . . . . ?
N3 Pd1 O1 C21 -88.31(18) . . . . ?
C1 Pd1 N3 C5 -178.3(2) . . . . ?
O1 Pd1 N3 C5 3.45(19) . . . . ?
C1 Pd1 N3 C4 -4.07(14) . . . . ?
O1 Pd1 N3 C4 177.64(14) . . . . ?
C3 N2 C1 N1 -0.5(2) . . . . ?
C8 N2 C1 N1 -178.04(18) . . . . ?
C3 N2 C1 Pd1 -179.4(2) . . . . ?
C8 N2 C1 Pd1 3.1(4) . . . . ?
C2 N1 C1 N2 0.2(2) . . . . ?
C4 N1 C1 N2 -179.54(18) . . . . ?
C2 N1 C1 Pd1 179.46(14) . . . . ?
C4 N1 C1 Pd1 -0.3(2) . . . . ?
C20 Pd1 C1 N2 3.1(3) . . . . ?
N3 Pd1 C1 N2 -179.0(3) . . . . ?
C20 Pd1 C1 N1 -175.63(16) . . . . ?
N3 Pd1 C1 N1 2.24(14) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C8 N2 C3 C2 178.2(2) . . . . ?
Pd1 O1 C21 O2 -15.7(4) . . . . ?
Pd1 O1 C21 C22 165.84(15) . . . . ?
C7 N4 C4 N3 -0.4(4) . . . . ?
C7 N4 C4 N1 -179.6(2) . . . . ?
C5 N3 C4 N4 0.9(3) . . . . ?
Pd1 N3 C4 N4 -174.4(2) . . . . ?
C5 N3 C4 N1 -179.92(17) . . . . ?
Pd1 N3 C4 N1 4.9(2) . . . . ?
C1 N1 C4 N4 176.0(2) . . . . ?
C2 N1 C4 N4 -3.7(3) . . . . ?
C1 N1 C4 N3 -3.3(3) . . . . ?
C2 N1 C4 N3 177.0(2) . . . . ?
C4 N4 C7 C6 -0.1(4) . . . . ?
N4 C7 C6 C5 0.1(4) . . . . ?
N2 C3 C2 N1 -0.5(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C4 N1 C2 C3 179.9(2) . . . . ?
C10 C9 C8 C13 -3.5(3) . . . . ?
C14 C9 C8 C13 178.5(2) . . . . ?
C10 C9 C8 N2 175.45(19) . . . . ?
C14 C9 C8 N2 -2.6(3) . . . . ?
C1 N2 C8 C9 -93.5(3) . . . . ?
C3 N2 C8 C9 89.4(3) . . . . ?
C1 N2 C8 C13 85.5(3) . . . . ?
C3 N2 C8 C13 -91.6(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C14 C9 C10 C11 178.4(2) . . . . ?
C4 N3 C5 C6 -0.8(3) . . . . ?
Pd1 N3 C5 C6 173.29(16) . . . . ?
C7 C6 C5 N3 0.4(3) . . . . ?
O2 C21 C22 F3 7.2(4) . . . . ?
O1 C21 C22 F3 -174.1(2) . . . . ?
O2 C21 C22 F2 128.9(3) . . . . ?
O1 C21 C22 F2 -52.4(3) . . . . ?
O2 C21 C22 F1 -113.7(3) . . . . ?
O1 C21 C22 F1 64.9(3) . . . . ?
C8 C9 C14 C16 107.1(3) . . . . ?
C10 C9 C14 C16 -70.9(3) . . . . ?
C8 C9 C14 C15 -129.0(3) . . . . ?
C10 C9 C14 C15 53.0(3) . . . . ?
C13 C12 C11 C10 -3.0(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C11 C12 C13 C17 -178.7(2) . . . . ?
C9 C8 C13 C12 3.3(3) . . . . ?
N2 C8 C13 C12 -175.65(19) . . . . ?
C9 C8 C13 C17 -177.9(2) . . . . ?
N2 C8 C13 C17 3.1(3) . . . . ?
C12 C13 C17 C19 66.9(3) . . . . ?
C8 C13 C17 C19 -111.8(3) . . . . ?
C12 C13 C17 C18 -58.8(3) . . . . ?
C8 C13 C17 C18 122.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.060

