#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002409.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002409
loop_
_publ_author_name
'Salas, Gorka'
'Casares, Juan A.'
'Espinet, Pablo'
_publ_section_title
;
 Enthalpy of ligand substitution in cis organopalladium complexes with
 monodentate ligands
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8413
_journal_page_last               8420
_journal_paper_doi               10.1039/b910055e
_journal_year                    2009
_chemical_formula_sum            'C46 H28 Cl4 F6 Fe P2 Pd'
_chemical_formula_weight         1060.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.402(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.707(4)
_cell_length_b                   14.682(4)
_cell_length_c                   18.509(5)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.473
_cell_measurement_theta_min      6.045
_cell_volume                     4166.6(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41333
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.821621
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+2.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                8027
_reflns_number_total             10379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910055e.txt
_cod_data_source_block           go446m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4166.7(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.496940(11) 0.022571(11) 0.765185(10) 0.02894(5) Uani 1 1 d . . .
P1 P 0.48538(4) 0.17887(4) 0.78376(4) 0.03075(13) Uani 1 1 d . . .
P2 P 0.64835(4) 0.01451(4) 0.79495(3) 0.03017(12) Uani 1 1 d . . .
Fe Fe 0.69263(2) 0.19642(2) 0.91523(2) 0.03658(9) Uani 1 1 d . . .
C1 C 0.36596(15) 0.01078(15) 0.74073(14) 0.0327(5) Uani 1 1 d . . .
C2 C 0.33371(17) 0.00967(16) 0.79865(15) 0.0368(5) Uani 1 1 d . . .
C3 C 0.24596(18) 0.00228(17) 0.78317(16) 0.0409(6) Uani 1 1 d . . .
C4 C 0.18777(17) -0.00478(17) 0.70599(17) 0.0415(6) Uani 1 1 d . . .
C5 C 0.21574(16) -0.00307(17) 0.64560(15) 0.0377(5) Uani 1 1 d . . .
C6 C 0.30421(17) 0.00434(17) 0.66477(15) 0.0378(5) Uani 1 1 d . . .
C7 C 0.49547(15) -0.11793(16) 0.75868(14) 0.0349(5) Uani 1 1 d . . .
C8 C 0.50591(16) -0.16786(17) 0.82484(15) 0.0392(5) Uani 1 1 d . . .
C9 C 0.51057(17) -0.26201(18) 0.82948(17) 0.0445(6) Uani 1 1 d . . .
C10 C 0.50501(17) -0.30912(17) 0.76349(19) 0.0475(7) Uani 1 1 d . . .
C11 C 0.49239(17) -0.26464(18) 0.69446(17) 0.0430(6) Uani 1 1 d . . .
C12 C 0.48661(16) -0.17019(17) 0.69378(16) 0.0387(5) Uani 1 1 d . . .
C21 C 0.38288(15) 0.21962(15) 0.78502(14) 0.0335(5) Uani 1 1 d . . .
C22 C 0.37582(17) 0.24114(18) 0.85517(16) 0.0416(6) Uani 1 1 d . . .
H22 H 0.4246 0.2380 0.9024 0.050 Uiso 1 1 calc R . .
C23 C 0.2963(2) 0.26727(19) 0.85484(18) 0.0489(7) Uani 1 1 d . . .
H23 H 0.2920 0.2829 0.9019 0.059 Uiso 1 1 calc R . .
C24 C 0.22397(19) 0.2704(2) 0.7860(2) 0.0532(7) Uani 1 1 d . . .
H24 H 0.1704 0.2870 0.7864 0.064 Uiso 1 1 calc R . .
C25 C 0.22994(18) 0.2491(2) 0.71624(18) 0.0508(7) Uani 1 1 d . . .
H25 H 0.1805 0.2512 0.6695 0.061 Uiso 1 1 calc R . .
C26 C 0.30895(17) 0.22465(18) 0.71517(16) 0.0419(6) Uani 1 1 d . . .
H26 H 0.3129 0.2114 0.6676 0.050 Uiso 1 1 calc R . .
C31 C 0.50065(14) 0.25387(16) 0.71185(14) 0.0329(5) Uani 1 1 d . . .
C32 C 0.49239(18) 0.34740(19) 0.71433(17) 0.0476(6) Uani 1 1 d . . .
H32 H 0.4760 0.3734 0.7522 0.057 Uiso 1 1 calc R . .
C33 C 0.5083(2) 0.4027(2) 0.66096(19) 0.0589(8) Uani 1 1 d . . .
H33 H 0.5029 0.4655 0.6632 0.071 Uiso 1 1 calc R . .
C34 C 0.5321(2) 0.3647(2) 0.60472(19) 0.0621(9) Uani 1 1 d . . .
H34 H 0.5447 0.4019 0.5700 0.075 Uiso 1 1 calc R . .
C35 C 0.53724(19) 0.2717(2) 0.59964(17) 0.0551(8) Uani 1 1 d . . .
H35 H 0.5514 0.2459 0.5603 0.066 Uiso 1 1 calc R . .
C36 C 0.52146(17) 0.21661(19) 0.65294(15) 0.0430(6) Uani 1 1 d . . .
H36 H 0.5249 0.1537 0.6492 0.052 Uiso 1 1 calc R . .
C41 C 0.56323(15) 0.21073(16) 0.87995(14) 0.0344(5) Uani 1 1 d . . .
C42 C 0.59464(17) 0.14628(18) 0.94265(15) 0.0413(6) Uani 1 1 d . . .
H42 H 0.5774 0.0857 0.9402 0.050 Uiso 1 1 calc R . .
C43 C 0.6565(2) 0.1905(2) 1.00917(16) 0.0544(7) Uani 1 1 d . . .
H43 H 0.6875 0.1638 1.0579 0.065 Uiso 1 1 calc R . .
C44 C 0.6632(2) 0.2815(2) 0.98928(18) 0.0565(8) Uani 1 1 d . . .
H44 H 0.6993 0.3253 1.0227 0.068 Uiso 1 1 calc R . .
C45 C 0.60583(18) 0.29549(18) 0.90970(16) 0.0456(6) Uani 1 1 d . . .
H45 H 0.5974 0.3499 0.8819 0.055 Uiso 1 1 calc R . .
C51 C 0.72234(15) 0.10452(16) 0.84914(14) 0.0350(5) Uani 1 1 d . . .
C52 C 0.78927(17) 0.10477(19) 0.92716(16) 0.0459(6) Uani 1 1 d . . .
H52 H 0.8064 0.0553 0.9613 0.055 Uiso 1 1 calc R . .
C53 C 0.82479(18) 0.1940(2) 0.94296(18) 0.0526(7) Uani 1 1 d . . .
H53 H 0.8688 0.2132 0.9898 0.063 Uiso 1 1 calc R . .
C54 C 0.78282(19) 0.2480(2) 0.87660(18) 0.0517(7) Uani 1 1 d . . .
H54 H 0.7943 0.3091 0.8717 0.062 Uiso 1 1 calc R . .
C55 C 0.71987(16) 0.19405(17) 0.81802(16) 0.0390(5) Uani 1 1 d . . .
H55 H 0.6832 0.2135 0.7679 0.047 Uiso 1 1 calc R . .
C61 C 0.67846(16) 0.00519(15) 0.71060(14) 0.0332(5) Uani 1 1 d . . .
C62 C 0.76579(17) 0.00535(18) 0.72240(17) 0.0429(6) Uani 1 1 d . . .
H62 H 0.8087 0.0069 0.7733 0.051 Uiso 1 1 calc R . .
C63 C 0.7892(2) 0.0032(2) 0.65898(19) 0.0508(7) Uani 1 1 d . . .
H63 H 0.8479 0.0031 0.6673 0.061 Uiso 1 1 calc R . .
C64 C 0.7265(2) 0.0012(2) 0.58344(19) 0.0561(8) Uani 1 1 d . . .
H64 H 0.7428 0.0002 0.5409 0.067 Uiso 1 1 calc R . .
C65 C 0.6404(2) 0.0006(2) 0.57103(17) 0.0531(7) Uani 1 1 d . . .
H65 H 0.5980 -0.0010 0.5199 0.064 Uiso 1 1 calc R . .
C66 C 0.61543(18) 0.00250(18) 0.63440(15) 0.0410(6) Uani 1 1 d . . .
H66 H 0.5566 0.0020 0.6256 0.049 Uiso 1 1 calc R . .
C71 C 0.69526(15) -0.08677(16) 0.85354(14) 0.0339(5) Uani 1 1 d . . .
C72 C 0.71390(17) -0.16443(17) 0.82048(16) 0.0419(6) Uani 1 1 d . . .
H72 H 0.7068 -0.1642 0.7680 0.050 Uiso 1 1 calc R . .
C73 C 0.7430(2) -0.24238(19) 0.86544(19) 0.0536(7) Uani 1 1 d . . .
H73 H 0.7545 -0.2944 0.8426 0.064 Uiso 1 1 calc R . .
C74 C 0.7551(2) -0.2439(2) 0.9426(2) 0.0625(9) Uani 1 1 d . . .
H74 H 0.7755 -0.2963 0.9725 0.075 Uiso 1 1 calc R . .
C75 C 0.7368(2) -0.1671(2) 0.97589(19) 0.0633(9) Uani 1 1 d . . .
H75 H 0.7456 -0.1674 1.0288 0.076 Uiso 1 1 calc R . .
C76 C 0.7058(2) -0.08978(19) 0.93164(16) 0.0482(7) Uani 1 1 d . . .
H76 H 0.6916 -0.0391 0.9543 0.058 Uiso 1 1 calc R . .
Cl3 Cl 0.20885(6) 0.00255(7) 0.85756(5) 0.0660(2) Uani 1 1 d . . .
Cl5 Cl 0.14152(5) -0.01271(6) 0.54950(4) 0.05821(19) Uani 1 1 d . . .
Cl9 Cl 0.52272(7) -0.31861(6) 0.91461(5) 0.0742(3) Uani 1 1 d . . .
Cl11 Cl 0.48405(7) -0.32510(6) 0.61221(6) 0.0736(3) Uani 1 1 d . . .
F2 F 0.38902(11) 0.01802(12) 0.87453(9) 0.0513(4) Uani 1 1 d . . .
F4 F 0.10255(10) -0.01365(13) 0.68924(11) 0.0603(5) Uani 1 1 d . . .
F6 F 0.33094(11) 0.00708(13) 0.60475(9) 0.0580(4) Uani 1 1 d . . .
F8 F 0.51176(12) -0.12283(11) 0.89030(9) 0.0569(4) Uani 1 1 d . . .
F10 F 0.51072(12) -0.40035(11) 0.76613(12) 0.0665(5) Uani 1 1 d . . .
F12 F 0.47164(12) -0.12910(11) 0.62425(9) 0.0554(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd C7 85.20(9) . . ?
C1 Pd P1 88.41(6) . . ?
C7 Pd P1 171.16(7) . . ?
C1 Pd P2 172.28(7) . . ?
C7 Pd P2 87.16(6) . . ?
P1 Pd P2 99.07(2) . . ?
C41 P1 C31 108.03(11) . . ?
C41 P1 C21 102.44(11) . . ?
C31 P1 C21 102.46(11) . . ?
C41 P1 Pd 109.32(8) . . ?
C31 P1 Pd 116.22(8) . . ?
C21 P1 Pd 117.17(8) . . ?
C51 P2 C71 103.15(11) . . ?
C51 P2 C61 99.70(11) . . ?
C71 P2 C61 104.37(11) . . ?
C51 P2 Pd 121.47(8) . . ?
C71 P2 Pd 110.25(8) . . ?
C61 P2 Pd 115.88(8) . . ?
C41 Fe C51 111.51(9) . . ?
C41 Fe C55 107.84(10) . . ?
C51 Fe C55 41.48(10) . . ?
C41 Fe C45 41.55(10) . . ?
C51 Fe C45 142.64(10) . . ?
C55 Fe C45 112.11(11) . . ?
C41 Fe C42 41.33(10) . . ?
C51 Fe C42 109.04(10) . . ?
C55 Fe C42 134.66(10) . . ?
C45 Fe C42 69.02(11) . . ?
C41 Fe C52 143.77(11) . . ?
C51 Fe C52 41.36(10) . . ?
C55 Fe C52 68.78(11) . . ?
C45 Fe C52 174.58(11) . . ?
C42 Fe C52 114.45(11) . . ?
C41 Fe C54 133.93(11) . . ?
C51 Fe C54 69.07(11) . . ?
C55 Fe C54 40.63(10) . . ?
C45 Fe C54 109.11(12) . . ?
C42 Fe C54 174.49(11) . . ?
C52 Fe C54 67.84(12) . . ?
C41 Fe C44 68.94(11) . . ?
C51 Fe C44 175.14(12) . . ?
C55 Fe C44 143.33(12) . . ?
C45 Fe C44 40.65(11) . . ?
C42 Fe C44 67.90(12) . . ?
C52 Fe C44 135.74(11) . . ?
C54 Fe C44 114.34(13) . . ?
C41 Fe C43 68.85(11) . . ?
C51 Fe C43 135.40(11) . . ?
C55 Fe C43 174.94(11) . . ?
C45 Fe C43 68.21(12) . . ?
C42 Fe C43 40.38(11) . . ?
C52 Fe C43 111.41(12) . . ?
C54 Fe C43 144.40(12) . . ?
C44 Fe C43 39.88(12) . . ?
C41 Fe C53 173.43(12) . . ?
C51 Fe C53 68.94(10) . . ?
C55 Fe C53 67.90(12) . . ?
C45 Fe C53 134.41(12) . . ?
C42 Fe C53 145.17(12) . . ?
C52 Fe C53 40.47(11) . . ?
C54 Fe C53 39.66(12) . . ?
C44 Fe C53 111.20(12) . . ?
C43 Fe C53 115.75(13) . . ?
C6 C1 C2 115.3(2) . . ?
C6 C1 Pd 122.00(18) . . ?
C2 C1 Pd 122.69(18) . . ?
F2 C2 C1 119.5(2) . . ?
F2 C2 C3 117.1(2) . . ?
C1 C2 C3 123.4(2) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 Cl3 120.0(2) . . ?
C2 C3 Cl3 121.6(2) . . ?
F4 C4 C5 119.2(3) . . ?
F4 C4 C3 119.7(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 Cl5 120.1(2) . . ?
C6 C5 Cl5 122.0(2) . . ?
F6 C6 C1 118.6(2) . . ?
F6 C6 C5 117.4(2) . . ?
C1 C6 C5 124.0(2) . . ?
C8 C7 C12 114.1(2) . . ?
C8 C7 Pd 119.03(18) . . ?
C12 C7 Pd 126.83(19) . . ?
F8 C8 C7 118.4(2) . . ?
F8 C8 C9 116.8(2) . . ?
C7 C8 C9 124.8(2) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 Cl9 120.8(2) . . ?
C8 C9 Cl9 121.5(2) . . ?
F10 C10 C9 119.4(3) . . ?
F10 C10 C11 119.4(3) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 Cl11 120.4(2) . . ?
C12 C11 Cl11 121.8(2) . . ?
F12 C12 C7 119.7(2) . . ?
F12 C12 C11 116.1(2) . . ?
C7 C12 C11 124.2(2) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P1 121.11(19) . . ?
C26 C21 P1 119.84(19) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 120.2(3) . . ?
C36 C31 C32 118.6(2) . . ?
C36 C31 P1 119.29(19) . . ?
C32 C31 P1 122.1(2) . . ?
C31 C32 C33 120.6(3) . . ?
C34 C33 C32 120.0(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C31 120.8(3) . . ?
C42 C41 C45 107.3(2) . . ?
C42 C41 P1 121.34(19) . . ?
C45 C41 P1 131.3(2) . . ?
C42 C41 Fe 70.42(14) . . ?
C45 C41 Fe 70.04(15) . . ?
P1 C41 Fe 123.83(13) . . ?
C43 C42 C41 108.0(2) . . ?
C43 C42 Fe 70.64(17) . . ?
C41 C42 Fe 68.25(15) . . ?
C44 C43 C42 108.4(3) . . ?
C44 C43 Fe 69.92(18) . . ?
C42 C43 Fe 68.98(16) . . ?
C43 C44 C45 108.6(3) . . ?
C43 C44 Fe 70.19(16) . . ?
C45 C44 Fe 68.71(16) . . ?
C44 C45 C41 107.5(2) . . ?
C44 C45 Fe 70.64(16) . . ?
C41 C45 Fe 68.41(14) . . ?
C55 C51 C52 106.8(2) . . ?
C55 C51 P2 122.86(18) . . ?
C52 C51 P2 130.3(2) . . ?
C55 C51 Fe 69.72(14) . . ?
C52 C51 Fe 70.59(14) . . ?
P2 C51 Fe 123.09(13) . . ?
C53 C52 C51 107.8(2) . . ?
C53 C52 Fe 70.29(16) . . ?
C51 C52 Fe 68.06(14) . . ?
C54 C53 C52 108.7(2) . . ?
C54 C53 Fe 69.89(16) . . ?
C52 C53 Fe 69.24(15) . . ?
C53 C54 C55 108.5(3) . . ?
C53 C54 Fe 70.46(18) . . ?
C55 C54 Fe 68.62(15) . . ?
C54 C55 C51 108.2(2) . . ?
C54 C55 Fe 70.75(17) . . ?
C51 C55 Fe 68.80(14) . . ?
C66 C61 C62 119.2(2) . . ?
C66 C61 P2 121.09(19) . . ?
C62 C61 P2 119.68(19) . . ?
C63 C62 C61 120.2(3) . . ?
C64 C63 C62 120.5(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.4(3) . . ?
C61 C66 C65 119.8(3) . . ?
C76 C71 C72 118.5(2) . . ?
C76 C71 P2 119.51(19) . . ?
C72 C71 P2 121.79(19) . . ?
C73 C72 C71 120.1(3) . . ?
C74 C73 C72 121.0(3) . . ?
C73 C74 C75 119.3(3) . . ?
C76 C75 C74 120.6(3) . . ?
C75 C76 C71 120.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C1 2.058(2) . ?
Pd C7 2.066(2) . ?
Pd P1 2.3397(8) . ?
Pd P2 2.3685(9) . ?
P1 C41 1.800(2) . ?
P1 C31 1.822(2) . ?
P1 C21 1.823(2) . ?
P2 C51 1.815(2) . ?
P2 C71 1.824(2) . ?
P2 C61 1.826(2) . ?
Fe C41 2.006(2) . ?
Fe C51 2.011(2) . ?
Fe C55 2.024(3) . ?
Fe C45 2.028(3) . ?
Fe C42 2.035(3) . ?
Fe C52 2.045(3) . ?
Fe C54 2.052(3) . ?
Fe C44 2.053(3) . ?
Fe C43 2.057(3) . ?
Fe C53 2.059(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.378(3) . ?
C2 F2 1.346(3) . ?
C2 C3 1.382(4) . ?
C3 C4 1.376(4) . ?
C3 Cl3 1.720(3) . ?
C4 F4 1.338(3) . ?
C4 C5 1.372(4) . ?
C5 C6 1.381(4) . ?
C5 Cl5 1.723(3) . ?
C6 F6 1.352(3) . ?
C7 C8 1.378(3) . ?
C7 C12 1.383(4) . ?
C8 F8 1.349(3) . ?
C8 C9 1.385(4) . ?
C9 C10 1.374(4) . ?
C9 Cl9 1.721(3) . ?
C10 F10 1.342(3) . ?
C10 C11 1.375(4) . ?
C11 C12 1.390(4) . ?
C11 Cl11 1.719(3) . ?
C12 F12 1.352(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.370(4) . ?
C25 C26 1.376(4) . ?
C31 C36 1.382(3) . ?
C31 C32 1.383(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.371(5) . ?
C34 C35 1.374(5) . ?
C35 C36 1.379(4) . ?
C41 C42 1.426(3) . ?
C41 C45 1.431(3) . ?
C42 C43 1.412(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.418(4) . ?
C51 C55 1.429(3) . ?
C51 C52 1.433(3) . ?
C52 C53 1.420(4) . ?
C53 C54 1.394(4) . ?
C54 C55 1.415(4) . ?
C61 C66 1.386(3) . ?
C61 C62 1.387(4) . ?
C62 C63 1.378(4) . ?
C63 C64 1.375(5) . ?
C64 C65 1.365(5) . ?
C65 C66 1.392(4) . ?
C71 C76 1.386(4) . ?
C71 C72 1.387(3) . ?
C72 C73 1.385(4) . ?
C73 C74 1.361(4) . ?
C74 C75 1.377(5) . ?
C75 C76 1.375(4) . ?
