  
data_cd26365 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H42 Fe2 N2 O6 Pd2' 
_chemical_formula_weight          923.22 
  
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' 
 '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            Tetragonal 
_symmetry_space_group_name_H-M    P4(3)2(1)2 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+3/4' 
 'y+1/2, -x+1/2, z+1/4' 
 '-x+1/2, y+1/2, -z+3/4' 
 'x+1/2, -y+1/2, -z+1/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
  
_cell_length_a                    18.0227(10) 
_cell_length_b                    18.0227(10) 
_cell_length_c                    11.2255(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3646.2(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4709 
_cell_measurement_theta_min       4.510 
_cell_measurement_theta_max       45.864 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.506 
_exptl_crystal_size_mid           0.189 
_exptl_crystal_size_min           0.148 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.682 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1856 
_exptl_absorpt_coefficient_mu     1.796 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.87258 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(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             21647 
_diffrn_reflns_av_R_equivalents   0.0881 
_diffrn_reflns_av_sigmaI/netI     0.0612 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.60 
_diffrn_reflns_theta_max          27.00 
_reflns_number_total              3981 
_reflns_number_gt                 3359 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_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 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)+(0.0165P)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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.05(3) 
_chemical_absolute_configuration  ad 
_refine_ls_number_reflns          3981 
_refine_ls_number_parameters      220 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0413 
_refine_ls_R_factor_gt            0.0335 
_refine_ls_wR_factor_ref          0.0591 
_refine_ls_wR_factor_gt           0.0571 
_refine_ls_goodness_of_fit_ref    0.890 
_refine_ls_restrained_S_all       0.890 
_refine_ls_shift/su_max           0.007 
_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 0.788562(17) 0.678361(15) 1.02356(3) 0.03741(9) Uani 1 1 d . . . 
Fe Fe 0.76618(3) 0.51690(3) 1.21502(6) 0.04326(16) Uani 1 1 d . . . 
N1 N 0.74131(18) 0.59848(17) 0.9215(3) 0.0404(9) Uani 1 1 d . . . 
O1 O 0.65693(16) 0.50691(16) 0.9162(3) 0.0553(8) Uani 1 1 d . . . 
O2 O 0.83729(15) 0.73875(14) 0.8790(3) 0.0448(7) Uani 1 1 d . . . 
O3 O 0.75430(15) 0.83006(15) 0.8600(3) 0.0468(7) Uani 1 1 d . . . 
C1 C 0.7403(2) 0.6212(2) 1.1503(4) 0.0398(10) Uani 1 1 d . . . 
C2 C 0.7341(2) 0.6190(2) 1.2748(4) 0.0489(11) Uani 1 1 d . . . 
H2 H 0.7622 0.6500 1.3305 0.059 Uiso 1 1 calc R . . 
C3 C 0.6821(3) 0.5634(3) 1.3077(4) 0.0579(12) Uani 1 1 d . . . 
H3 H 0.6676 0.5507 1.3893 0.069 Uiso 1 1 calc R . . 
C4 C 0.6550(2) 0.5295(2) 1.2030(4) 0.0534(13) Uani 1 1 d . . . 
H4 H 0.6178 0.4900 1.1979 0.064 Uiso 1 1 calc R . . 
C5 C 0.6917(2) 0.5647(2) 1.1063(4) 0.0419(10) Uani 1 1 d . . . 
C6 C 0.6960(2) 0.5562(2) 0.9804(4) 0.0424(10) Uani 1 1 d . . . 
C7 C 0.6848(3) 0.5133(2) 0.7946(4) 0.0615(13) Uani 1 1 d . . . 
H7A H 0.6442 0.5207 0.7392 0.074 Uiso 1 1 calc R . . 
H7B H 0.7115 0.4688 0.7720 0.074 Uiso 1 1 calc R . . 
C8 C 0.7367(2) 0.5805(2) 0.7945(4) 0.0463(11) Uani 1 1 d . . . 
H8 H 0.7114 0.6214 0.7539 0.056 Uiso 1 1 calc R . . 
C9 C 0.8111(3) 0.5690(2) 0.7355(4) 0.0572(12) Uani 1 1 d . . . 
H9 H 0.8377 0.6163 0.7388 0.069 Uiso 1 1 calc R . . 
C10 C 0.8009(4) 0.5496(3) 0.6067(5) 0.097(2) Uani 1 1 d . . . 
H10A H 0.8484 0.5479 0.5680 0.125 Uiso 1 1 calc R . . 
H10B H 0.7704 0.5865 0.5691 0.125 Uiso 1 1 calc R . . 
H10C H 0.7773 0.5020 0.6004 0.125 Uiso 1 1 calc R . . 
C11 C 0.8583(3) 0.5124(3) 0.7975(5) 0.0872(19) Uani 1 1 d . . . 
H11A H 0.8375 0.4639 0.7857 0.121 Uiso 1 1 calc R . . 
H11B H 0.8599 0.5233 0.8812 0.121 Uiso 1 1 calc R . . 
H11C H 0.9076 0.5138 0.7654 0.121 Uiso 1 1 calc R . . 
C12 C 0.8684(3) 0.4972(3) 1.2814(6) 0.0636(14) Uani 1 1 d . . . 
H12 H 0.8975 0.5315 1.3305 0.076 Uiso 1 1 calc R . . 
C13 C 0.8692(3) 0.4935(3) 1.1560(5) 0.0633(14) Uani 1 1 d . . . 
H13 H 0.8991 0.5248 1.1030 0.076 Uiso 1 1 calc R . . 
C14 C 0.8203(3) 0.4373(3) 1.1198(5) 0.0567(12) Uani 1 1 d . . . 
H14 H 0.8097 0.4219 1.0378 0.068 Uiso 1 1 calc R . . 
C15 C 0.7907(3) 0.4064(2) 1.2240(5) 0.0547(11) Uani 1 1 d . . . 
H15 H 0.7539 0.3664 1.2263 0.066 Uiso 1 1 calc R . . 
C16 C 0.8186(3) 0.4435(2) 1.3241(4) 0.0568(12) Uani 1 1 d . . . 
H16 H 0.8067 0.4332 1.4076 0.068 Uiso 1 1 calc R . . 
C17 C 0.8146(2) 0.7975(2) 0.8358(4) 0.0396(10) Uani 1 1 d . . . 
C18 C 0.8643(2) 0.8361(2) 0.7484(4) 0.0632(14) Uani 1 1 d . . . 
H18A H 0.8934 0.8728 0.7892 0.095 Uiso 1 1 calc R . . 
H18B H 0.8346 0.8598 0.6883 0.095 Uiso 1 1 calc R . . 
H18C H 0.8966 0.8005 0.7116 0.095 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 
Pd C1 1.960(4) . ? 
Pd N1 2.027(3) . ? 
Pd O3 2.035(3) 7_557 ? 
Pd O2 2.142(3) . ? 
Pd Pd 2.8582(6) 7_557 ? 
Fe C5 2.009(4) . ? 
Fe C13 2.017(4) . ? 
Fe C12 2.018(5) . ? 
Fe C3 2.020(4) . ? 
Fe C4 2.021(4) . ? 
Fe C16 2.034(5) . ? 
Fe C14 2.038(4) . ? 
Fe C2 2.042(4) . ? 
Fe C15 2.042(4) . ? 
Fe C1 2.068(4) . ? 
N1 C6 1.298(5) . ? 
N1 C8 1.465(5) . ? 
O1 C6 1.343(5) . ? 
O1 C7 1.459(5) . ? 
O2 C17 1.234(4) . ? 
O3 C17 1.265(4) . ? 
O3 Pd 2.035(3) 7_557 ? 
C1 C2 1.403(6) . ? 
C1 C5 1.430(5) . ? 
C2 C3 1.419(6) . ? 
C2 H2 0.9800 . ? 
C3 C4 1.413(6) . ? 
C3 H3 0.9800 . ? 
C4 C5 1.420(5) . ? 
C4 H4 0.9800 . ? 
C5 C6 1.423(6) . ? 
C7 C8 1.530(5) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 C9 1.511(6) . ? 
C8 H8 0.9800 . ? 
C9 C11 1.498(6) . ? 
C9 C10 1.500(6) . ? 
C9 H9 0.9800 . ? 
C10 H10A 0.9600 . ? 
C10 H10B 0.9600 . ? 
C10 H10C 0.9600 . ? 
C11 H11A 0.9600 . ? 
C11 H11B 0.9600 . ? 
C11 H11C 0.9600 . ? 
C12 C16 1.404(6) . ? 
C12 C13 1.410(7) . ? 
C12 H12 0.9800 . ? 
C13 C14 1.403(7) . ? 
C13 H13 0.9800 . ? 
C14 C15 1.401(6) . ? 
C14 H14 0.9800 . ? 
C15 C16 1.401(6) . ? 
C15 H15 0.9800 . ? 
C16 H16 0.9800 . ? 
C17 C18 1.500(5) . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
  
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 N1 81.37(15) . . ? 
C1 Pd O3 92.92(15) . 7_557 ? 
N1 Pd O3 174.23(13) . 7_557 ? 
C1 Pd O2 177.15(14) . . ? 
N1 Pd O2 96.04(12) . . ? 
O3 Pd O2 89.65(11) 7_557 . ? 
C1 Pd Pd 101.01(12) . 7_557 ? 
N1 Pd Pd 95.57(9) . 7_557 ? 
O3 Pd Pd 84.65(8) 7_557 7_557 ? 
O2 Pd Pd 77.98(7) . 7_557 ? 
C5 Fe C13 120.4(2) . . ? 
C5 Fe C12 155.5(2) . . ? 
C13 Fe C12 40.9(2) . . ? 
C5 Fe C3 68.50(18) . . ? 
C13 Fe C3 161.2(2) . . ? 
C12 Fe C3 124.5(2) . . ? 
C5 Fe C4 41.27(16) . . ? 
C13 Fe C4 156.2(2) . . ? 
C12 Fe C4 161.7(2) . . ? 
C3 Fe C4 40.91(17) . . ? 
C5 Fe C16 162.70(18) . . ? 
C13 Fe C16 68.5(2) . . ? 
C12 Fe C16 40.54(18) . . ? 
C3 Fe C16 107.9(2) . . ? 
C4 Fe C16 125.01(19) . . ? 
C5 Fe C14 107.67(19) . . ? 
C13 Fe C14 40.48(19) . . ? 
C12 Fe C14 68.5(2) . . ? 
C3 Fe C14 157.1(2) . . ? 
C4 Fe C14 121.3(2) . . ? 
C16 Fe C14 68.63(19) . . ? 
C5 Fe C2 67.90(18) . . ? 
C13 Fe C2 123.9(2) . . ? 
C12 Fe C2 107.2(2) . . ? 
C3 Fe C2 40.89(17) . . ? 
C4 Fe C2 68.88(17) . . ? 
C16 Fe C2 121.3(2) . . ? 
C14 Fe C2 160.5(2) . . ? 
C5 Fe C15 126.36(19) . . ? 
C13 Fe C15 67.2(2) . . ? 
C12 Fe C15 67.25(19) . . ? 
C3 Fe C15 122.8(2) . . ? 
C4 Fe C15 109.12(19) . . ? 
C16 Fe C15 40.21(17) . . ? 
C14 Fe C15 40.15(17) . . ? 
C2 Fe C15 157.5(2) . . ? 
C5 Fe C1 41.03(15) . . ? 
C13 Fe C1 106.41(19) . . ? 
C12 Fe C1 119.69(19) . . ? 
C3 Fe C1 68.55(17) . . ? 
C4 Fe C1 69.53(16) . . ? 
C16 Fe C1 155.07(18) . . ? 
C14 Fe C1 124.30(18) . . ? 
C2 Fe C1 39.92(16) . . ? 
C15 Fe C1 162.18(19) . . ? 
C6 N1 C8 109.2(3) . . ? 
C6 N1 Pd 113.2(3) . . ? 
C8 N1 Pd 137.0(3) . . ? 
C6 O1 C7 105.6(3) . . ? 
C17 O2 Pd 126.7(3) . . ? 
C17 O3 Pd 123.1(3) . 7_557 ? 
C2 C1 C5 106.0(4) . . ? 
C2 C1 Pd 140.6(3) . . ? 
C5 C1 Pd 113.3(3) . . ? 
C2 C1 Fe 69.0(2) . . ? 
C5 C1 Fe 67.2(2) . . ? 
Pd C1 Fe 129.2(2) . . ? 
C1 C2 C3 109.4(4) . . ? 
C1 C2 Fe 71.1(3) . . ? 
C3 C2 Fe 68.7(2) . . ? 
C1 C2 H2 125.3 . . ? 
C3 C2 H2 125.3 . . ? 
Fe C2 H2 125.3 . . ? 
C4 C3 C2 108.5(4) . . ? 
C4 C3 Fe 69.6(3) . . ? 
C2 C3 Fe 70.4(2) . . ? 
C4 C3 H3 125.8 . . ? 
C2 C3 H3 125.8 . . ? 
Fe C3 H3 125.8 . . ? 
C3 C4 C5 106.3(4) . . ? 
C3 C4 Fe 69.5(3) . . ? 
C5 C4 Fe 68.9(2) . . ? 
C3 C4 H4 126.8 . . ? 
C5 C4 H4 126.8 . . ? 
Fe C4 H4 126.8 . . ? 
C4 C5 C6 137.4(4) . . ? 
C4 C5 C1 109.8(4) . . ? 
C6 C5 C1 112.7(4) . . ? 
C4 C5 Fe 69.8(2) . . ? 
C6 C5 Fe 121.4(3) . . ? 
C1 C5 Fe 71.7(2) . . ? 
N1 C6 O1 116.4(4) . . ? 
N1 C6 C5 118.4(4) . . ? 
O1 C6 C5 125.1(4) . . ? 
O1 C7 C8 105.9(3) . . ? 
O1 C7 H7A 110.6 . . ? 
C8 C7 H7A 110.6 . . ? 
O1 C7 H7B 110.6 . . ? 
C8 C7 H7B 110.6 . . ? 
H7A C7 H7B 108.7 . . ? 
N1 C8 C9 114.0(4) . . ? 
N1 C8 C7 102.1(3) . . ? 
C9 C8 C7 115.8(3) . . ? 
N1 C8 H8 108.2 . . ? 
C9 C8 H8 108.2 . . ? 
C7 C8 H8 108.2 . . ? 
C11 C9 C10 111.1(5) . . ? 
C11 C9 C8 113.2(4) . . ? 
C10 C9 C8 110.2(4) . . ? 
C11 C9 H9 107.4 . . ? 
C10 C9 H9 107.4 . . ? 
C8 C9 H9 107.4 . . ? 
C9 C10 H10A 109.5 . . ? 
C9 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
C9 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
C9 C11 H11A 109.5 . . ? 
C9 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C9 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C16 C12 C13 108.3(5) . . ? 
C16 C12 Fe 70.4(3) . . ? 
C13 C12 Fe 69.5(3) . . ? 
C16 C12 H12 125.8 . . ? 
C13 C12 H12 125.8 . . ? 
Fe C12 H12 125.8 . . ? 
C14 C13 C12 108.5(5) . . ? 
C14 C13 Fe 70.6(3) . . ? 
C12 C13 Fe 69.6(3) . . ? 
C14 C13 H13 125.8 . . ? 
C12 C13 H13 125.8 . . ? 
Fe C13 H13 125.8 . . ? 
C15 C14 C13 106.6(5) . . ? 
C15 C14 Fe 70.1(3) . . ? 
C13 C14 Fe 68.9(3) . . ? 
C15 C14 H14 126.7 . . ? 
C13 C14 H14 126.7 . . ? 
Fe C14 H14 126.7 . . ? 
C14 C15 C16 110.0(4) . . ? 
C14 C15 Fe 69.8(2) . . ? 
C16 C15 Fe 69.6(2) . . ? 
C14 C15 H15 124.9 . . ? 
C16 C15 H15 124.9 . . ? 
Fe C15 H15 124.9 . . ? 
C15 C16 C12 106.6(5) . . ? 
C15 C16 Fe 70.2(2) . . ? 
C12 C16 Fe 69.1(3) . . ? 
C15 C16 H16 126.7 . . ? 
C12 C16 H16 126.7 . . ? 
Fe C16 H16 126.7 . . ? 
O2 C17 O3 126.7(4) . . ? 
O2 C17 C18 117.3(4) . . ? 
O3 C17 C18 116.0(4) . . ? 
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 . . ? 
  
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 
C1 Pd N1 C6 8.7(3) . . . . ? 
O3 Pd N1 C6 0.3(13) 7_557 . . . ? 
O2 Pd N1 C6 -170.1(3) . . . . ? 
Pd Pd N1 C6 -91.7(3) 7_557 . . . ? 
C1 Pd N1 C8 178.7(4) . . . . ? 
O3 Pd N1 C8 170.3(10) 7_557 . . . ? 
O2 Pd N1 C8 -0.1(4) . . . . ? 
Pd Pd N1 C8 78.4(4) 7_557 . . . ? 
C1 Pd O2 C17 79(3) . . . . ? 
N1 Pd O2 C17 103.4(3) . . . . ? 
O3 Pd O2 C17 -75.6(3) 7_557 . . . ? 
Pd Pd O2 C17 9.0(3) 7_557 . . . ? 
N1 Pd C1 C2 175.9(5) . . . . ? 
O3 Pd C1 C2 -5.0(5) 7_557 . . . ? 
O2 Pd C1 C2 -159(3) . . . . ? 
Pd Pd C1 C2 -90.1(5) 7_557 . . . ? 
N1 Pd C1 C5 -8.5(3) . . . . ? 
O3 Pd C1 C5 170.6(3) 7_557 . . . ? 
O2 Pd C1 C5 16(3) . . . . ? 
Pd Pd C1 C5 85.5(3) 7_557 . . . ? 
N1 Pd C1 Fe 70.4(2) . . . . ? 
O3 Pd C1 Fe -110.5(3) 7_557 . . . ? 
O2 Pd C1 Fe 95(3) . . . . ? 
Pd Pd C1 Fe 164.4(2) 7_557 . . . ? 
C5 Fe C1 C2 118.7(4) . . . . ? 
C13 Fe C1 C2 -123.6(3) . . . . ? 
C12 Fe C1 C2 -81.3(3) . . . . ? 
C3 Fe C1 C2 37.2(3) . . . . ? 
C4 Fe C1 C2 81.2(3) . . . . ? 
C16 Fe C1 C2 -49.3(5) . . . . ? 
C14 Fe C1 C2 -164.2(3) . . . . ? 
C15 Fe C1 C2 170.1(5) . . . . ? 
C13 Fe C1 C5 117.7(3) . . . . ? 
C12 Fe C1 C5 160.0(3) . . . . ? 
C3 Fe C1 C5 -81.5(3) . . . . ? 
C4 Fe C1 C5 -37.5(2) . . . . ? 
C16 Fe C1 C5 -168.0(4) . . . . ? 
C14 Fe C1 C5 77.0(3) . . . . ? 
C2 Fe C1 C5 -118.7(4) . . . . ? 
C15 Fe C1 C5 51.4(7) . . . . ? 
C5 Fe C1 Pd -102.2(3) . . . . ? 
C13 Fe C1 Pd 15.5(3) . . . . ? 
C12 Fe C1 Pd 57.8(3) . . . . ? 
C3 Fe C1 Pd 176.3(3) . . . . ? 
C4 Fe C1 Pd -139.7(3) . . . . ? 
C16 Fe C1 Pd 89.8(5) . . . . ? 
C14 Fe C1 Pd -25.1(4) . . . . ? 
C2 Fe C1 Pd 139.1(4) . . . . ? 
C15 Fe C1 Pd -50.8(7) . . . . ? 
C5 C1 C2 C3 -0.9(5) . . . . ? 
Pd C1 C2 C3 174.9(4) . . . . ? 
Fe C1 C2 C3 -58.2(3) . . . . ? 
C5 C1 C2 Fe 57.3(3) . . . . ? 
Pd C1 C2 Fe -126.9(5) . . . . ? 
C5 Fe C2 C1 -38.4(2) . . . . ? 
C13 Fe C2 C1 74.2(4) . . . . ? 
C12 Fe C2 C1 116.0(3) . . . . ? 
C3 Fe C2 C1 -120.6(4) . . . . ? 
C4 Fe C2 C1 -83.0(3) . . . . ? 
C16 Fe C2 C1 158.0(3) . . . . ? 
C14 Fe C2 C1 42.1(7) . . . . ? 
C15 Fe C2 C1 -172.1(4) . . . . ? 
C5 Fe C2 C3 82.2(3) . . . . ? 
C13 Fe C2 C3 -165.2(3) . . . . ? 
C12 Fe C2 C3 -123.3(3) . . . . ? 
C4 Fe C2 C3 37.7(3) . . . . ? 
C16 Fe C2 C3 -81.3(3) . . . . ? 
C14 Fe C2 C3 162.8(6) . . . . ? 
C15 Fe C2 C3 -51.5(6) . . . . ? 
C1 Fe C2 C3 120.6(4) . . . . ? 
C1 C2 C3 C4 0.2(5) . . . . ? 
Fe C2 C3 C4 -59.4(3) . . . . ? 
C1 C2 C3 Fe 59.6(3) . . . . ? 
C5 Fe C3 C4 38.8(2) . . . . ? 
C13 Fe C3 C4 160.8(6) . . . . ? 
C12 Fe C3 C4 -164.9(3) . . . . ? 
C16 Fe C3 C4 -123.2(3) . . . . ? 
C14 Fe C3 C4 -45.7(6) . . . . ? 
C2 Fe C3 C4 119.5(4) . . . . ? 
C15 Fe C3 C4 -81.4(3) . . . . ? 
C1 Fe C3 C4 83.1(3) . . . . ? 
C5 Fe C3 C2 -80.6(3) . . . . ? 
C13 Fe C3 C2 41.4(7) . . . . ? 
C12 Fe C3 C2 75.7(3) . . . . ? 
C4 Fe C3 C2 -119.5(4) . . . . ? 
C16 Fe C3 C2 117.4(3) . . . . ? 
C14 Fe C3 C2 -165.2(5) . . . . ? 
C15 Fe C3 C2 159.1(3) . . . . ? 
C1 Fe C3 C2 -36.4(3) . . . . ? 
C2 C3 C4 C5 0.5(5) . . . . ? 
Fe C3 C4 C5 -59.3(3) . . . . ? 
C2 C3 C4 Fe 59.9(3) . . . . ? 
C5 Fe C4 C3 -117.8(4) . . . . ? 
C13 Fe C4 C3 -164.8(5) . . . . ? 
C12 Fe C4 C3 43.2(7) . . . . ? 
C16 Fe C4 C3 76.5(3) . . . . ? 
C14 Fe C4 C3 161.0(3) . . . . ? 
C2 Fe C4 C3 -37.7(3) . . . . ? 
C15 Fe C4 C3 118.4(3) . . . . ? 
C1 Fe C4 C3 -80.5(3) . . . . ? 
C13 Fe C4 C5 -47.0(6) . . . . ? 
C12 Fe C4 C5 161.0(5) . . . . ? 
C3 Fe C4 C5 117.8(4) . . . . ? 
C16 Fe C4 C5 -165.7(3) . . . . ? 
C14 Fe C4 C5 -81.2(3) . . . . ? 
C2 Fe C4 C5 80.1(3) . . . . ? 
C15 Fe C4 C5 -123.8(3) . . . . ? 
C1 Fe C4 C5 37.3(2) . . . . ? 
C3 C4 C5 C6 174.5(5) . . . . ? 
Fe C4 C5 C6 114.8(5) . . . . ? 
C3 C4 C5 C1 -1.1(5) . . . . ? 
Fe C4 C5 C1 -60.8(3) . . . . ? 
C3 C4 C5 Fe 59.7(3) . . . . ? 
C2 C1 C5 C4 1.3(5) . . . . ? 
Pd C1 C5 C4 -175.8(3) . . . . ? 
Fe C1 C5 C4 59.7(3) . . . . ? 
C2 C1 C5 C6 -175.5(4) . . . . ? 
Pd C1 C5 C6 7.4(4) . . . . ? 
Fe C1 C5 C6 -117.1(3) . . . . ? 
C2 C1 C5 Fe -58.4(3) . . . . ? 
Pd C1 C5 Fe 124.5(2) . . . . ? 
C13 Fe C5 C4 159.9(3) . . . . ? 
C12 Fe C5 C4 -165.7(4) . . . . ? 
C3 Fe C5 C4 -38.5(3) . . . . ? 
C16 Fe C5 C4 42.8(7) . . . . ? 
C14 Fe C5 C4 117.6(3) . . . . ? 
C2 Fe C5 C4 -82.7(3) . . . . ? 
C15 Fe C5 C4 77.2(3) . . . . ? 
C1 Fe C5 C4 -120.1(4) . . . . ? 
C13 Fe C5 C6 26.0(4) . . . . ? 
C12 Fe C5 C6 60.4(6) . . . . ? 
C3 Fe C5 C6 -172.4(4) . . . . ? 
C4 Fe C5 C6 -133.9(5) . . . . ? 
C16 Fe C5 C6 -91.1(7) . . . . ? 
C14 Fe C5 C6 -16.4(4) . . . . ? 
C2 Fe C5 C6 143.4(4) . . . . ? 
C15 Fe C5 C6 -56.8(4) . . . . ? 
C1 Fe C5 C6 106.0(4) . . . . ? 
C13 Fe C5 C1 -79.9(3) . . . . ? 
C12 Fe C5 C1 -45.6(5) . . . . ? 
C3 Fe C5 C1 81.6(3) . . . . ? 
C4 Fe C5 C1 120.1(4) . . . . ? 
C16 Fe C5 C1 162.9(6) . . . . ? 
C14 Fe C5 C1 -122.3(3) . . . . ? 
C2 Fe C5 C1 37.4(2) . . . . ? 
C15 Fe C5 C1 -162.7(3) . . . . ? 
C8 N1 C6 O1 0.6(5) . . . . ? 
Pd N1 C6 O1 173.4(2) . . . . ? 
C8 N1 C6 C5 -179.9(3) . . . . ? 
Pd N1 C6 C5 -7.1(4) . . . . ? 
C7 O1 C6 N1 5.0(5) . . . . ? 
C7 O1 C6 C5 -174.5(4) . . . . ? 
C4 C5 C6 N1 -175.6(4) . . . . ? 
C1 C5 C6 N1 0.0(5) . . . . ? 
Fe C5 C6 N1 -81.8(4) . . . . ? 
C4 C5 C6 O1 3.9(8) . . . . ? 
C1 C5 C6 O1 179.4(4) . . . . ? 
Fe C5 C6 O1 97.7(4) . . . . ? 
C6 O1 C7 C8 -8.1(4) . . . . ? 
C6 N1 C8 C9 -131.1(4) . . . . ? 
Pd N1 C8 C9 58.6(5) . . . . ? 
C6 N1 C8 C7 -5.6(4) . . . . ? 
Pd N1 C8 C7 -175.9(3) . . . . ? 
O1 C7 C8 N1 8.2(4) . . . . ? 
O1 C7 C8 C9 132.6(4) . . . . ? 
N1 C8 C9 C11 54.0(5) . . . . ? 
C7 C8 C9 C11 -64.0(5) . . . . ? 
N1 C8 C9 C10 179.1(4) . . . . ? 
C7 C8 C9 C10 61.1(5) . . . . ? 
C5 Fe C12 C16 -167.4(4) . . . . ? 
C13 Fe C12 C16 -119.4(4) . . . . ? 
C3 Fe C12 C16 76.7(4) . . . . ? 
C4 Fe C12 C16 43.8(7) . . . . ? 
C14 Fe C12 C16 -81.9(3) . . . . ? 
C2 Fe C12 C16 118.3(3) . . . . ? 
C15 Fe C12 C16 -38.4(3) . . . . ? 
C1 Fe C12 C16 159.9(3) . . . . ? 
C5 Fe C12 C13 -48.0(6) . . . . ? 
C3 Fe C12 C13 -163.9(3) . . . . ? 
C4 Fe C12 C13 163.1(5) . . . . ? 
C16 Fe C12 C13 119.4(4) . . . . ? 
C14 Fe C12 C13 37.5(3) . . . . ? 
C2 Fe C12 C13 -122.3(3) . . . . ? 
C15 Fe C12 C13 81.0(3) . . . . ? 
C1 Fe C12 C13 -80.7(4) . . . . ? 
C16 C12 C13 C14 -0.3(6) . . . . ? 
Fe C12 C13 C14 -60.1(3) . . . . ? 
C16 C12 C13 Fe 59.9(3) . . . . ? 
C5 Fe C13 C14 -81.7(3) . . . . ? 
C12 Fe C13 C14 119.3(5) . . . . ? 
C3 Fe C13 C14 164.5(5) . . . . ? 
C4 Fe C13 C14 -47.7(6) . . . . ? 
C16 Fe C13 C14 81.8(3) . . . . ? 
C2 Fe C13 C14 -164.1(3) . . . . ? 
C15 Fe C13 C14 38.3(3) . . . . ? 
C1 Fe C13 C14 -124.0(3) . . . . ? 
C5 Fe C13 C12 159.0(3) . . . . ? 
C3 Fe C13 C12 45.2(8) . . . . ? 
C4 Fe C13 C12 -167.0(4) . . . . ? 
C16 Fe C13 C12 -37.5(3) . . . . ? 
C14 Fe C13 C12 -119.3(5) . . . . ? 
C2 Fe C13 C12 76.6(4) . . . . ? 
C15 Fe C13 C12 -81.0(3) . . . . ? 
C1 Fe C13 C12 116.7(3) . . . . ? 
C12 C13 C14 C15 -0.8(5) . . . . ? 
Fe C13 C14 C15 -60.3(3) . . . . ? 
C12 C13 C14 Fe 59.5(3) . . . . ? 
C5 Fe C14 C15 -126.0(3) . . . . ? 
C13 Fe C14 C15 117.7(4) . . . . ? 
C12 Fe C14 C15 79.8(3) . . . . ? 
C3 Fe C14 C15 -49.5(6) . . . . ? 
C4 Fe C14 C15 -82.8(3) . . . . ? 
C16 Fe C14 C15 36.1(3) . . . . ? 
C2 Fe C14 C15 160.5(5) . . . . ? 
C1 Fe C14 C15 -168.1(3) . . . . ? 
C5 Fe C14 C13 116.4(3) . . . . ? 
C12 Fe C14 C13 -37.9(3) . . . . ? 
C3 Fe C14 C13 -167.2(5) . . . . ? 
C4 Fe C14 C13 159.5(3) . . . . ? 
C16 Fe C14 C13 -81.6(3) . . . . ? 
C2 Fe C14 C13 42.8(7) . . . . ? 
C15 Fe C14 C13 -117.7(4) . . . . ? 
C1 Fe C14 C13 74.2(4) . . . . ? 
C13 C14 C15 C16 1.6(5) . . . . ? 
Fe C14 C15 C16 -58.0(3) . . . . ? 
C13 C14 C15 Fe 59.6(3) . . . . ? 
C5 Fe C15 C14 73.3(3) . . . . ? 
C13 Fe C15 C14 -38.6(3) . . . . ? 
C12 Fe C15 C14 -83.1(3) . . . . ? 
C3 Fe C15 C14 159.4(3) . . . . ? 
C4 Fe C15 C14 116.2(3) . . . . ? 
C16 Fe C15 C14 -121.8(4) . . . . ? 
C2 Fe C15 C14 -163.0(4) . . . . ? 
C1 Fe C15 C14 33.7(7) . . . . ? 
C5 Fe C15 C16 -164.9(3) . . . . ? 
C13 Fe C15 C16 83.2(3) . . . . ? 
C12 Fe C15 C16 38.7(3) . . . . ? 
C3 Fe C15 C16 -78.8(4) . . . . ? 
C4 Fe C15 C16 -122.0(3) . . . . ? 
C14 Fe C15 C16 121.8(4) . . . . ? 
C2 Fe C15 C16 -41.2(6) . . . . ? 
C1 Fe C15 C16 155.5(5) . . . . ? 
C14 C15 C16 C12 -1.8(5) . . . . ? 
Fe C15 C16 C12 -59.8(3) . . . . ? 
C14 C15 C16 Fe 58.1(3) . . . . ? 
C13 C12 C16 C15 1.2(5) . . . . ? 
Fe C12 C16 C15 60.5(3) . . . . ? 
C13 C12 C16 Fe -59.3(3) . . . . ? 
C5 Fe C16 C15 44.7(7) . . . . ? 
C13 Fe C16 C15 -79.7(3) . . . . ? 
C12 Fe C16 C15 -117.5(4) . . . . ? 
C3 Fe C16 C15 119.9(3) . . . . ? 
C4 Fe C16 C15 77.9(4) . . . . ? 
C14 Fe C16 C15 -36.0(3) . . . . ? 
C2 Fe C16 C15 162.8(3) . . . . ? 
C1 Fe C16 C15 -162.5(4) . . . . ? 
C5 Fe C16 C12 162.2(6) . . . . ? 
C13 Fe C16 C12 37.8(3) . . . . ? 
C3 Fe C16 C12 -122.6(3) . . . . ? 
C4 Fe C16 C12 -164.6(3) . . . . ? 
C14 Fe C16 C12 81.5(3) . . . . ? 
C2 Fe C16 C12 -79.7(3) . . . . ? 
C15 Fe C16 C12 117.5(4) . . . . ? 
C1 Fe C16 C12 -45.0(6) . . . . ? 
Pd O2 C17 O3 -7.5(6) . . . . ? 
Pd O2 C17 C18 170.4(3) . . . . ? 
Pd O3 C17 O2 -1.9(6) 7_557 . . . ? 
Pd O3 C17 C18 -179.8(3) 7_557 . . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.640 
_refine_diff_density_min   -0.336 
_refine_diff_density_rms    0.077 
  
