#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:52:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178613 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/24/4072493.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_4072493
loop_
_publ_author_name
'Durand, Jérôme'
'Gladiali, Serafino'
'Erre, Giulia'
'Zangrando, Ennio'
'Milani, Barbara'
_publ_section_title
;
 Palladium Chemistry of 2-Ferrocenyl-1,10-phenanthroline Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              810
_journal_paper_doi               10.1021/om060703a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
'C40 H30 Fe N2 P Pd 1+, C2 F3 O2 1-, C H2 Cl2'
_chemical_formula_sum            'C43 H32 Cl2 F3 Fe N2 O2 P Pd'
_chemical_formula_weight         929.83
_chemical_name_systematic
;
triphenylphosphine-(2-(1,10-phenanthroline)-ferrocenyl)-palladium(II)
trifluoroacetate dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.76(3)
_cell_angle_beta                 90.78(3)
_cell_angle_gamma                98.74(2)
_cell_formula_units_Z            2
_cell_length_a                   10.708(3)
_cell_length_b                   10.965(4)
_cell_length_c                   17.713(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2002.4(11)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16790
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                3271
_reflns_number_total             7015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060703asi20061221_090009.cif
_cod_data_source_block           7
_cod_original_cell_volume        2002.4(10)
_cod_database_code               4072493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.91109(7) 0.02434(7) 0.81748(4) 0.0740(3) Uani 1 1 d . . .
Fe Fe 0.65417(13) 0.20309(14) 0.83595(10) 0.0903(5) Uani 1 1 d . . .
P1 P 0.9766(2) 0.0344(2) 0.69861(15) 0.0747(7) Uani 1 1 d . . .
N1 N 0.9486(7) -0.1558(7) 0.8407(5) 0.079(2) Uani 1 1 d . . .
N2 N 0.8488(7) 0.0357(8) 0.9252(4) 0.075(2) Uani 1 1 d . . .
C1 C 0.9957(11) -0.2514(10) 0.7998(7) 0.090(3) Uani 1 1 d . . .
H1 H 1.0215 -0.2475 0.7503 0.109 Uiso 1 1 calc R . .
C2 C 1.0091(11) -0.3595(11) 0.8272(8) 0.102(3) Uani 1 1 d . . .
H2 H 1.0431 -0.4248 0.7957 0.122 Uiso 1 1 calc R . .
C3 C 0.9742(11) -0.3702(11) 0.8970(8) 0.100(3) Uani 1 1 d . . .
H3 H 0.9864 -0.4410 0.9152 0.120 Uiso 1 1 calc R . .
C4 C 0.9181(10) -0.2729(11) 0.9438(7) 0.092(3) Uani 1 1 d . . .
C5 C 0.9104(9) -0.1667(10) 0.9144(7) 0.085(3) Uani 1 1 d . . .
C6 C 0.8566(8) -0.0626(11) 0.9596(6) 0.083(3) Uani 1 1 d . . .
C7 C 0.8145(9) -0.0633(12) 1.0340(6) 0.087(3) Uani 1 1 d . . .
C8 C 0.7658(10) 0.0432(14) 1.0731(7) 0.100(4) Uani 1 1 d . . .
H8 H 0.7397 0.0485 1.1234 0.120 Uiso 1 1 calc R . .
C9 C 0.7570(10) 0.1403(12) 1.0364(7) 0.103(4) Uani 1 1 d . . .
H9 H 0.7212 0.2091 1.0622 0.123 Uiso 1 1 calc R . .
C10 C 0.8002(9) 0.1400(11) 0.9610(6) 0.083(3) Uani 1 1 d . . .
C11 C 0.8764(10) -0.2689(14) 1.0213(9) 0.111(4) Uani 1 1 d . . .
H11 H 0.8841 -0.3373 1.0431 0.133 Uiso 1 1 calc R . .
C12 C 0.8262(10) -0.1705(14) 1.0643(8) 0.107(4) Uani 1 1 d . . .
H12 H 0.7996 -0.1737 1.1137 0.128 Uiso 1 1 calc R . .
C15 C 0.8455(8) 0.1870(9) 0.8344(6) 0.081(3) Uani 1 1 d . . .
C16 C 0.8025(9) 0.2240(10) 0.9132(7) 0.089(3) Uani 1 1 d . . .
C17 C 0.7490(10) 0.3416(11) 0.9178(9) 0.104(4) Uani 1 1 d . . .
H17 H 0.7117 0.3849 0.9605 0.125 Uiso 1 1 calc R . .
C18 C 0.7640(10) 0.3760(11) 0.8482(8) 0.104(4) Uani 1 1 d . . .
H18 H 0.7411 0.4488 0.8371 0.125 Uiso 1 1 calc R . .
C19 C 0.8198(9) 0.2836(9) 0.7952(7) 0.089(3) Uani 1 1 d . . .
H19 H 0.8367 0.2853 0.7440 0.107 Uiso 1 1 calc R . .
C20 C 0.5443(11) 0.0282(14) 0.7926(12) 0.134(5) Uani 1 1 d . . .
H20 H 0.5708 -0.0503 0.7790 0.161 Uiso 1 1 calc R . .
C21 C 0.5061(13) 0.092(2) 0.8692(10) 0.160(8) Uani 1 1 d . . .
H21 H 0.5080 0.0612 0.9140 0.192 Uiso 1 1 calc R . .
C22 C 0.4654(15) 0.2088(19) 0.8640(12) 0.148(6) Uani 1 1 d . . .
H22 H 0.4352 0.2668 0.9032 0.177 Uiso 1 1 calc R . .
C23 C 0.4806(14) 0.2155(16) 0.7906(11) 0.137(5) Uani 1 1 d . . .
H23 H 0.4588 0.2827 0.7719 0.164 Uiso 1 1 calc R . .
C24 C 0.5309(12) 0.1168(14) 0.7426(9) 0.121(4) Uani 1 1 d . . .
H24 H 0.5512 0.1090 0.6911 0.145 Uiso 1 1 calc R . .
C25 C 0.8404(10) 0.0017(10) 0.6302(6) 0.084(3) Uani 1 1 d . . .
C26 C 0.7469(10) -0.1035(11) 0.6388(8) 0.104(4) Uani 1 1 d . . .
H26 H 0.7549 -0.1470 0.6777 0.125 Uiso 1 1 calc R . .
C27 C 0.6421(11) -0.1364(13) 0.5843(9) 0.122(5) Uani 1 1 d . . .
H27 H 0.5812 -0.2056 0.5864 0.147 Uiso 1 1 calc R . .
C28 C 0.6277(14) -0.0705(15) 0.5293(9) 0.121(5) Uani 1 1 d . . .
H28 H 0.5577 -0.0945 0.4947 0.146 Uiso 1 1 calc R . .
C29 C 0.7132(13) 0.0281(14) 0.5249(7) 0.105(4) Uani 1 1 d . . .
H29 H 0.7002 0.0740 0.4880 0.126 Uiso 1 1 calc R . .
C30 C 0.8215(11) 0.0654(11) 0.5736(7) 0.099(3) Uani 1 1 d . . .
H30 H 0.8812 0.1334 0.5678 0.118 Uiso 1 1 calc R . .
C31 C 1.0788(9) 0.1771(9) 0.6880(6) 0.083(3) Uani 1 1 d . . .
C32 C 1.1166(9) 0.2769(9) 0.7506(6) 0.081(3) Uani 1 1 d . . .
H32 H 1.0837 0.2741 0.7987 0.097 Uiso 1 1 calc R . .
C33 C 1.2015(10) 0.3795(11) 0.7433(9) 0.102(4) Uani 1 1 d . . .
H33 H 1.2279 0.4445 0.7864 0.123 Uiso 1 1 calc R . .
C34 C 1.2464(11) 0.3868(13) 0.6750(9) 0.112(4) Uani 1 1 d . . .
H34 H 1.3020 0.4585 0.6706 0.135 Uiso 1 1 calc R . .
C35 C 1.2127(13) 0.2904(13) 0.6099(9) 0.116(4) Uani 1 1 d . . .
H35 H 1.2446 0.2964 0.5621 0.140 Uiso 1 1 calc R . .
C36 C 1.1322(11) 0.1873(12) 0.6179(7) 0.106(4) Uani 1 1 d . . .
H36 H 1.1115 0.1204 0.5750 0.127 Uiso 1 1 calc R . .
C37 C 1.0753(9) -0.0852(10) 0.6595(6) 0.078(3) Uani 1 1 d . . .
C38 C 1.1956(9) -0.0746(11) 0.6957(6) 0.087(3) Uani 1 1 d . . .
H38 H 1.2232 -0.0037 0.7351 0.104 Uiso 1 1 calc R . .
C39 C 1.2739(11) -0.1627(11) 0.6760(7) 0.097(3) Uani 1 1 d . . .
H39 H 1.3535 -0.1519 0.7005 0.116 Uiso 1 1 calc R . .
C40 C 1.2292(11) -0.2707(11) 0.6172(8) 0.105(4) Uani 1 1 d . . .
H40 H 1.2784 -0.3346 0.6042 0.127 Uiso 1 1 calc R . .
C41 C 1.1132(12) -0.2831(11) 0.5784(7) 0.105(4) Uani 1 1 d . . .
H41 H 1.0880 -0.3520 0.5372 0.126 Uiso 1 1 calc R . .
C42 C 1.0322(10) -0.1912(10) 0.6012(6) 0.088(3) Uani 1 1 d . . .
H42 H 0.9521 -0.2019 0.5775 0.106 Uiso 1 1 calc R . .
C13 C 0.424(3) 0.320(2) 0.214(2) 0.37(3) Uani 1 1 d D . .
C14 C 0.491(2) 0.3166(17) 0.1432(11) 0.285(16) Uani 1 1 d D . .
O1 O 0.4946(17) 0.3280(16) 0.2729(9) 0.225(6) Uani 1 1 d D . .
O2 O 0.311(2) 0.323(2) 0.2133(15) 0.344(12) Uani 1 1 d D . .
F1 F 0.475(2) 0.417(2) 0.1167(14) 0.412(13) Uani 1 1 d D . .
F2 F 0.4429(12) 0.2081(13) 0.0960(7) 0.233(5) Uani 1 1 d D . .
F3 F 0.6076(16) 0.3174(14) 0.1793(9) 0.271(6) Uani 1 1 d D . .
C50 C 0.332(2) 0.5078(15) 0.3851(10) 0.106(7) Uiso 0.538(6) 1 d PD A 1
Cl51 Cl 0.3747(7) 0.6565(7) 0.3827(4) 0.138(3) Uiso 0.538(6) 1 d PD A 1
Cl52 Cl 0.4074(13) 0.5009(13) 0.4690(8) 0.239(6) Uiso 0.538(6) 1 d PD . 1
C60 C 0.1964(17) 0.4536(17) 0.3786(9) 0.075(5) Uiso 0.462(6) 1 d PD A 2
Cl61 Cl 0.2567(9) 0.4470(9) 0.4560(5) 0.137(3) Uiso 0.462(6) 1 d PD A 2
Cl62 Cl 0.1110(10) 0.5510(10) 0.3629(6) 0.160(4) Uiso 0.462(6) 1 d PD A 2
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'
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'
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'
Cl Cl 0.1484 0.1585 '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_3
C15 Pd N2 79.6(4) .
C15 Pd N1 158.0(4) .
N2 Pd N1 78.5(3) .
C15 Pd P1 94.0(3) .
N2 Pd P1 173.5(3) .
N1 Pd P1 107.9(2) .
C17 Fe C21 117.1(7) .
C17 Fe C16 43.0(4) .
C21 Fe C16 108.2(6) .
C17 Fe C18 39.8(5) .
C21 Fe C18 149.7(8) .
C16 Fe C18 68.9(5) .
C17 Fe C23 122.0(6) .
C21 Fe C23 64.9(7) .
C16 Fe C23 160.7(6) .
C18 Fe C23 107.3(6) .
C17 Fe C24 158.7(6) .
C21 Fe C24 69.6(6) .
C16 Fe C24 157.5(6) .
C18 Fe C24 124.7(6) .
C23 Fe C24 39.9(5) .
C17 Fe C19 68.9(5) .
C21 Fe C19 168.7(8) .
C16 Fe C19 69.0(5) .
C18 Fe C19 40.7(4) .
C23 Fe C19 121.3(6) .
C24 Fe C19 108.5(5) .
C17 Fe C20 155.4(7) .
C21 Fe C20 42.3(6) .
C16 Fe C20 121.5(5) .
C18 Fe C20 164.7(7) .
C23 Fe C20 66.7(6) .
C24 Fe C20 41.7(5) .
C19 Fe C20 129.0(6) .
C17 Fe C15 70.9(4) .
C21 Fe C15 130.1(7) .
C16 Fe C15 41.7(4) .
C18 Fe C15 69.0(4) .
C23 Fe C15 156.3(6) .
C24 Fe C15 121.8(5) .
C19 Fe C15 40.7(4) .
C20 Fe C15 110.5(5) .
C17 Fe C22 103.0(6) .
C21 Fe C22 40.7(7) .
C16 Fe C22 125.5(6) .
C18 Fe C22 114.8(6) .
C23 Fe C22 37.4(6) .
C24 Fe C22 68.3(7) .
C19 Fe C22 149.9(6) .
C20 Fe C22 69.7(7) .
C15 Fe C22 166.0(6) .
C31 P1 C25 109.5(5) .
C31 P1 C37 100.4(4) .
C25 P1 C37 105.1(4) .
C31 P1 Pd 118.0(4) .
C25 P1 Pd 109.7(4) .
C37 P1 Pd 113.2(3) .
C1 N1 C5 116.4(9) .
C1 N1 Pd 133.2(7) .
C5 N1 Pd 110.4(7) .
C10 N2 C6 122.3(9) .
C10 N2 Pd 119.3(7) .
C6 N2 Pd 118.4(7) .
N1 C1 C2 122.9(11) .
C3 C2 C1 121.2(12) .
C2 C3 C4 119.4(11) .
C5 C4 C3 116.8(11) .
C5 C4 C11 116.6(12) .
C3 C4 C11 126.4(12) .
C4 C5 N1 123.3(10) .
C4 C5 C6 119.8(11) .
N1 C5 C6 116.8(10) .
N2 C6 C7 122.2(11) .
N2 C6 C5 115.9(10) .
C7 C6 C5 121.9(11) .
C8 C7 C6 117.2(11) .
C8 C7 C12 125.1(12) .
C6 C7 C12 117.8(12) .
C9 C8 C7 119.4(11) .
C8 C9 C10 122.9(11) .
N2 C10 C16 110.3(9) .
N2 C10 C9 116.0(11) .
C16 C10 C9 133.6(11) .
C12 C11 C4 123.6(13) .
C11 C12 C7 120.2(12) .
C19 C15 C16 106.1(9) .
C19 C15 Pd 142.2(8) .
C16 C15 Pd 111.7(8) .
C19 C15 Fe 69.2(5) .
C16 C15 Fe 67.4(5) .
Pd C15 Fe 124.3(5) .
C10 C16 C15 118.7(10) .
C10 C16 C17 133.4(11) .
C15 C16 C17 107.0(10) .
C10 C16 Fe 118.7(7) .
C15 C16 Fe 70.9(6) .
C17 C16 Fe 66.9(6) .
C18 C17 C16 108.2(11) .
C18 C17 Fe 72.0(8) .
C16 C17 Fe 70.2(6) .
C17 C18 C19 110.2(11) .
C17 C18 Fe 68.2(7) .
C19 C18 Fe 70.8(6) .
C18 C19 C15 108.5(10) .
C18 C19 Fe 68.4(6) .
C15 C19 Fe 70.1(5) .
C24 C20 C21 104.5(15) .
C24 C20 Fe 68.7(7) .
C21 C20 Fe 67.2(8) .
C22 C21 C20 109.7(16) .
C22 C21 Fe 72.3(10) .
C20 C21 Fe 70.6(7) .
C23 C22 C21 104.5(17) .
C23 C22 Fe 69.5(10) .
C21 C22 Fe 67.0(8) .
C22 C23 C24 117.1(17) .
C22 C23 Fe 73.1(10) .
C24 C23 Fe 70.4(8) .
C23 C24 C20 104.1(15) .
C23 C24 Fe 69.7(9) .
C20 C24 Fe 69.6(8) .
C30 C25 C26 119.5(10) .
C30 C25 P1 126.5(9) .
C26 C25 P1 114.0(8) .
C27 C26 C25 115.9(12) .
C28 C27 C26 122.3(13) .
C29 C28 C27 120.1(13) .
C28 C29 C30 122.2(13) .
C25 C30 C29 119.9(12) .
C32 C31 C36 116.3(10) .
C32 C31 P1 121.6(8) .
C36 C31 P1 121.8(9) .
C33 C32 C31 121.2(11) .
C34 C33 C32 120.3(13) .
C33 C34 C35 121.6(12) .
C36 C35 C34 118.0(12) .
C35 C36 C31 122.6(13) .
C42 C37 C38 118.9(10) .
C42 C37 P1 122.9(8) .
C38 C37 P1 118.0(8) .
C39 C38 C37 123.6(10) .
C38 C39 C40 117.3(10) .
C41 C40 C39 121.0(11) .
C40 C41 C42 120.4(10) .
C37 C42 C41 118.6(10) .
O2 C13 O1 127(4) .
O2 C13 C14 119(3) .
O1 C13 C14 113(3) .
F1 C14 F2 113.5(13) .
F1 C14 F3 117.8(15) .
F2 C14 F3 115.0(14) .
F1 C14 C13 109(2) .
F2 C14 C13 105.4(17) .
F3 C14 C13 93.6(14) .
Cl51 C50 Cl52 101.6(10) .
C50 Cl52 Cl52 147.1(14) 2_666
Cl61 C60 Cl62 127.7(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C15 1.979(10) .
Pd N2 2.014(8) .
Pd N1 2.197(8) .
Pd P1 2.249(3) .
Fe C17 1.990(12) .
Fe C21 2.025(13) .
Fe C16 2.035(11) .
Fe C18 2.039(11) .
Fe C23 2.050(15) .
Fe C24 2.059(14) .
Fe C19 2.071(10) .
Fe C20 2.071(13) .
Fe C15 2.083(9) .
Fe C22 2.095(17) .
P1 C31 1.815(10) .
P1 C25 1.823(11) .
P1 C37 1.832(10) .
N1 C1 1.310(12) .
N1 C5 1.397(13) .
N2 C10 1.361(12) .
N2 C6 1.361(13) .
C1 C2 1.402(15) .
C2 C3 1.321(16) .
C3 C4 1.415(16) .
C4 C5 1.389(15) .
C4 C11 1.444(17) .
C5 C6 1.445(14) .
C6 C7 1.399(14) .
C7 C8 1.397(16) .
C7 C12 1.417(17) .
C8 C9 1.379(17) .
C9 C10 1.418(15) .
C10 C16 1.379(15) .
C11 C12 1.363(17) .
C15 C19 1.445(14) .
C15 C16 1.466(14) .
C16 C17 1.476(15) .
C17 C18 1.371(17) .
C18 C19 1.431(15) .
C20 C24 1.471(19) .
C20 C21 1.48(2) .
C21 C22 1.43(2) .
C22 C23 1.33(2) .
C23 C24 1.403(19) .
C25 C30 1.372(15) .
C25 C26 1.444(15) .
C26 C27 1.420(16) .
C27 C28 1.354(19) .
C28 C29 1.323(18) .
C29 C30 1.389(15) .
C31 C32 1.382(13) .
C31 C36 1.393(14) .
C32 C33 1.367(14) .
C33 C34 1.322(16) .
C34 C35 1.382(17) .
C35 C36 1.349(15) .
C37 C42 1.387(14) .
C37 C38 1.408(13) .
C38 C39 1.365(15) .
C39 C40 1.409(15) .
C40 C41 1.385(16) .
C41 C42 1.423(15) .
C13 O2 1.215(19) .
C13 O1 1.254(19) .
C13 C14 1.46(4) .
C14 F1 1.319(16) .
C14 F2 1.321(15) .
C14 F3 1.389(15) .
C50 Cl51 1.635(14) .
C50 Cl52 1.701(14) .
Cl52 Cl52 2.26(3) 2_666
C60 Cl61 1.528(13) .
C60 Cl62 1.573(13) .
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
C15 Pd P1 C31 52.7(5)
N2 Pd P1 C31 43(2)
N1 Pd P1 C31 -129.9(4)
C15 Pd P1 C25 -73.6(4)
N2 Pd P1 C25 -83(2)
N1 Pd P1 C25 103.9(4)
C15 Pd P1 C37 169.4(4)
N2 Pd P1 C37 160.2(19)
N1 Pd P1 C37 -13.1(4)
C15 Pd N1 C1 171.3(10)
N2 Pd N1 C1 178.9(10)
P1 Pd N1 C1 -1.9(10)
C15 Pd N1 C5 -7.3(12)
N2 Pd N1 C5 0.3(6)
P1 Pd N1 C5 179.6(5)
C15 Pd N2 C10 -2.9(7)
N1 Pd N2 C10 180.0(7)
P1 Pd N2 C10 6(2)
C15 Pd N2 C6 176.8(7)
N1 Pd N2 C6 -0.3(6)
P1 Pd N2 C6 -173.9(16)
C5 N1 C1 C2 -0.5(15)
Pd N1 C1 C2 -179.0(8)
N1 C1 C2 C3 0.0(18)
C1 C2 C3 C4 2.3(17)
C2 C3 C4 C5 -3.9(16)
C2 C3 C4 C11 -179.1(11)
C3 C4 C5 N1 3.5(15)
C11 C4 C5 N1 179.2(9)
C3 C4 C5 C6 -178.8(9)
C11 C4 C5 C6 -3.1(14)
C1 N1 C5 C4 -1.3(14)
Pd N1 C5 C4 177.5(8)
C1 N1 C5 C6 -179.1(9)
Pd N1 C5 C6 -0.3(10)
C10 N2 C6 C7 0.3(14)
Pd N2 C6 C7 -179.4(7)
C10 N2 C6 C5 180.0(8)
Pd N2 C6 C5 0.3(10)
C4 C5 C6 N2 -177.8(9)
N1 C5 C6 N2 0.1(12)
C4 C5 C6 C7 1.8(14)
N1 C5 C6 C7 179.7(8)
N2 C6 C7 C8 -1.4(14)
C5 C6 C7 C8 179.0(9)
N2 C6 C7 C12 179.7(9)
C5 C6 C7 C12 0.0(14)
C6 C7 C8 C9 2.5(15)
C12 C7 C8 C9 -178.6(10)
C7 C8 C9 C10 -2.7(16)
C6 N2 C10 C16 -179.5(8)
Pd N2 C10 C16 0.2(11)
C6 N2 C10 C9 -0.4(13)
Pd N2 C10 C9 179.3(6)
C8 C9 C10 N2 1.6(15)
C8 C9 C10 C16 -179.6(11)
C5 C4 C11 C12 2.8(16)
C3 C4 C11 C12 178.0(11)
C4 C11 C12 C7 -1.0(17)
C8 C7 C12 C11 -179.3(10)
C6 C7 C12 C11 -0.4(15)
N2 Pd C15 C19 -172.2(12)
N1 Pd C15 C19 -164.6(9)
P1 Pd C15 C19 8.8(11)
N2 Pd C15 C16 4.7(6)
N1 Pd C15 C16 12.3(13)
P1 Pd C15 C16 -174.3(6)
N2 Pd C15 Fe -72.1(6)
N1 Pd C15 Fe -64.5(12)
P1 Pd C15 Fe 109.0(6)
C17 Fe C15 C19 -79.5(7)
C21 Fe C15 C19 170.7(9)
C16 Fe C15 C19 -118.7(9)
C18 Fe C15 C19 -37.1(7)
C23 Fe C15 C19 48.1(15)
C24 Fe C15 C19 81.5(8)
C20 Fe C15 C19 126.6(8)
C22 Fe C15 C19 -145(2)
C17 Fe C15 C16 39.2(7)
C21 Fe C15 C16 -70.7(9)
C18 Fe C15 C16 81.6(7)
C23 Fe C15 C16 166.7(13)
C24 Fe C15 C16 -159.8(7)
C19 Fe C15 C16 118.7(9)
C20 Fe C15 C16 -114.7(8)
C22 Fe C15 C16 -27(3)
C17 Fe C15 Pd 140.7(8)
C21 Fe C15 Pd 30.9(11)
C16 Fe C15 Pd 101.6(9)
C18 Fe C15 Pd -176.9(8)
C23 Fe C15 Pd -91.7(14)
C24 Fe C15 Pd -58.3(8)
C19 Fe C15 Pd -139.8(10)
C20 Fe C15 Pd -13.2(9)
C22 Fe C15 Pd 75(3)
N2 C10 C16 C15 4.1(13)
C9 C10 C16 C15 -174.8(10)
N2 C10 C16 C17 171.2(10)
C9 C10 C16 C17 -8(2)
N2 C10 C16 Fe 86.9(9)
C9 C10 C16 Fe -92.0(13)
C19 C15 C16 C10 171.6(9)
Pd C15 C16 C10 -6.5(12)
Fe C15 C16 C10 112.9(9)
C19 C15 C16 C17 1.3(10)
Pd C15 C16 C17 -176.7(7)
Fe C15 C16 C17 -57.3(7)
C19 C15 C16 Fe 58.6(6)
Pd C15 C16 Fe -119.4(5)
C17 Fe C16 C10 128.1(12)
C21 Fe C16 C10 17.6(12)
C18 Fe C16 C10 165.5(10)
C23 Fe C16 C10 83.3(19)
C24 Fe C16 C10 -62.9(17)
C19 Fe C16 C10 -150.7(10)
C20 Fe C16 C10 -27.0(12)
C15 Fe C16 C10 -112.9(11)
C22 Fe C16 C10 59.4(12)
C17 Fe C16 C15 -118.9(9)
C21 Fe C16 C15 130.5(9)
C18 Fe C16 C15 -81.6(7)
C23 Fe C16 C15 -163.8(16)
C24 Fe C16 C15 50.0(15)
C19 Fe C16 C15 -37.8(6)
C20 Fe C16 C15 85.9(9)
C22 Fe C16 C15 172.3(8)
C21 Fe C16 C17 -110.5(10)
C18 Fe C16 C17 37.3(7)
C23 Fe C16 C17 -45(2)
C24 Fe C16 C17 168.9(13)
C19 Fe C16 C17 81.1(7)
C20 Fe C16 C17 -155.1(9)
C15 Fe C16 C17 118.9(9)
C22 Fe C16 C17 -68.8(10)
C10 C16 C17 C18 -170.7(11)
C15 C16 C17 C18 -2.6(12)
Fe C16 C17 C18 -62.4(8)
C10 C16 C17 Fe -108.3(12)
C15 C16 C17 Fe 59.8(7)
C21 Fe C17 C18 -154.2(10)
C16 Fe C17 C18 117.7(10)
C23 Fe C17 C18 -78.2(10)
C24 Fe C17 C18 -50.6(18)
C19 Fe C17 C18 36.3(7)
C20 Fe C17 C18 177.4(12)
C15 Fe C17 C18 79.7(7)
C22 Fe C17 C18 -113.4(9)
C21 Fe C17 C16 88.0(10)
C18 Fe C17 C16 -117.7(10)
C23 Fe C17 C16 164.0(8)
C24 Fe C17 C16 -168.3(14)
C19 Fe C17 C16 -81.4(7)
C20 Fe C17 C16 59.6(15)
C15 Fe C17 C16 -38.0(6)
C22 Fe C17 C16 128.9(8)
C16 C17 C18 C19 2.8(13)
Fe C17 C18 C19 -58.4(8)
C16 C17 C18 Fe 61.2(7)
C21 Fe C18 C17 50.0(16)
C16 Fe C18 C17 -40.3(7)
C23 Fe C18 C17 119.6(9)
C24 Fe C18 C17 160.1(8)
C19 Fe C18 C17 -122.2(11)
C20 Fe C18 C17 -175.8(18)
C15 Fe C18 C17 -85.1(7)
C22 Fe C18 C17 80.3(9)
C17 Fe C18 C19 122.2(11)
C21 Fe C18 C19 172.2(13)
C16 Fe C18 C19 81.9(7)
C23 Fe C18 C19 -118.2(9)
C24 Fe C18 C19 -77.7(9)
C20 Fe C18 C19 -54(2)
C15 Fe C18 C19 37.1(7)
C22 Fe C18 C19 -157.5(9)
C17 C18 C19 C15 -2.0(12)
Fe C18 C19 C15 -58.8(7)
C17 C18 C19 Fe 56.8(8)
C16 C15 C19 C18 0.3(11)
Pd C15 C19 C18 177.3(9)
Fe C15 C19 C18 57.8(7)
C16 C15 C19 Fe -57.5(6)
Pd C15 C19 Fe 119.5(11)
C17 Fe C19 C18 -35.5(7)
C21 Fe C19 C18 -160(3)
C16 Fe C19 C18 -81.7(8)
C23 Fe C19 C18 80.1(10)
C24 Fe C19 C18 122.1(9)
C20 Fe C19 C18 164.2(8)
C15 Fe C19 C18 -120.4(10)
C22 Fe C19 C18 43.8(16)
C17 Fe C19 C15 84.9(7)
C21 Fe C19 C15 -39(3)
C16 Fe C19 C15 38.7(6)
C18 Fe C19 C15 120.4(10)
C23 Fe C19 C15 -159.5(8)
C24 Fe C19 C15 -117.5(7)
C20 Fe C19 C15 -75.4(9)
C22 Fe C19 C15 164.1(12)
C17 Fe C20 C24 156.1(12)
C21 Fe C20 C24 117.1(14)
C16 Fe C20 C24 -160.3(8)
C18 Fe C20 C24 -30(2)
C23 Fe C20 C24 39.5(9)
C19 Fe C20 C24 -72.8(10)
C15 Fe C20 C24 -115.2(9)
C22 Fe C20 C24 79.7(10)
C17 Fe C20 C21 39.0(17)
C16 Fe C20 C21 82.6(11)
C18 Fe C20 C21 -147(2)
C23 Fe C20 C21 -77.6(11)
C24 Fe C20 C21 -117.1(14)
C19 Fe C20 C21 170.1(10)
C15 Fe C20 C21 127.7(11)
C22 Fe C20 C21 -37.4(11)
C24 C20 C21 C22 3.1(14)
Fe C20 C21 C22 62.0(10)
C24 C20 C21 Fe -58.9(8)
C17 Fe C21 C22 77.9(12)
C16 Fe C21 C22 123.8(11)
C18 Fe C21 C22 44.5(18)
C23 Fe C21 C22 -36.8(10)
C24 Fe C21 C22 -80.0(11)
C19 Fe C21 C22 -162(3)
C20 Fe C21 C22 -119.2(15)
C15 Fe C21 C22 165.1(10)
C17 Fe C21 C20 -162.9(8)
C16 Fe C21 C20 -117.0(9)
C18 Fe C21 C20 163.7(10)
C23 Fe C21 C20 82.4(10)
C24 Fe C21 C20 39.2(9)
C19 Fe C21 C20 -43(3)
C15 Fe C21 C20 -75.7(11)
C22 Fe C21 C20 119.2(15)
C20 C21 C22 C23 -1.2(17)
Fe C21 C22 C23 59.8(11)
C20 C21 C22 Fe -61.0(9)
C17 Fe C22 C23 126.6(11)
C21 Fe C22 C23 -116.7(16)
C16 Fe C22 C23 167.3(9)
C18 Fe C22 C23 86.3(12)
C24 Fe C22 C23 -33.1(10)
C19 Fe C22 C23 56.5(18)
C20 Fe C22 C23 -77.9(11)
C15 Fe C22 C23 -171(2)
C17 Fe C22 C21 -116.8(11)
C16 Fe C22 C21 -76.0(12)
C18 Fe C22 C21 -157.1(10)
C23 Fe C22 C21 116.7(16)
C24 Fe C22 C21 83.6(11)
C19 Fe C22 C21 173.1(10)
C20 Fe C22 C21 38.7(10)
C15 Fe C22 C21 -54(3)
C21 C22 C23 C24 -1.4(19)
Fe C22 C23 C24 56.7(12)
C21 C22 C23 Fe -58.2(10)
C17 Fe C23 C22 -67.4(13)
C21 Fe C23 C22 40.1(11)
C16 Fe C23 C22 -33(2)
C18 Fe C23 C22 -108.4(12)
C24 Fe C23 C22 127.8(16)
C19 Fe C23 C22 -150.7(11)
C20 Fe C23 C22 86.6(12)
C15 Fe C23 C22 174.7(12)
C17 Fe C23 C24 164.8(9)
C21 Fe C23 C24 -87.7(11)
C16 Fe C23 C24 -160.6(14)
C18 Fe C23 C24 123.8(9)
C19 Fe C23 C24 81.5(10)
C20 Fe C23 C24 -41.2(9)
C15 Fe C23 C24 46.9(18)
C22 Fe C23 C24 -127.8(16)
C22 C23 C24 C20 3.4(18)
Fe C23 C24 C20 61.5(8)
C22 C23 C24 Fe -58.1(13)
C21 C20 C24 C23 -3.7(13)
Fe C20 C24 C23 -61.6(9)
C21 C20 C24 Fe 57.9(8)
C17 Fe C24 C23 -38(2)
C21 Fe C24 C23 74.8(11)
C16 Fe C24 C23 163.4(13)
C18 Fe C24 C23 -74.7(11)
C19 Fe C24 C23 -117.0(10)
C20 Fe C24 C23 114.5(14)
C15 Fe C24 C23 -159.8(9)
C22 Fe C24 C23 31.1(10)
C17 Fe C24 C20 -152.4(14)
C21 Fe C24 C20 -39.7(10)
C16 Fe C24 C20 48.8(18)
C18 Fe C24 C20 170.7(9)
C23 Fe C24 C20 -114.5(14)
C19 Fe C24 C20 128.5(9)
C15 Fe C24 C20 85.6(10)
C22 Fe C24 C20 -83.4(10)
C31 P1 C25 C30 6.2(11)
C37 P1 C25 C30 -100.9(10)
Pd P1 C25 C30 137.1(9)
C31 P1 C25 C26 -174.5(8)
C37 P1 C25 C26 78.4(9)
Pd P1 C25 C26 -43.6(9)
C30 C25 C26 C27 2.4(16)
P1 C25 C26 C27 -177.0(9)
C25 C26 C27 C28 -2.5(19)
C26 C27 C28 C29 0(2)
C27 C28 C29 C30 2(2)
C26 C25 C30 C29 -0.2(17)
P1 C25 C30 C29 179.1(9)
C28 C29 C30 C25 -2(2)
C25 P1 C31 C32 126.9(9)
C37 P1 C31 C32 -122.9(9)
Pd P1 C31 C32 0.5(10)
C25 P1 C31 C36 -59.0(10)
C37 P1 C31 C36 51.2(10)
Pd P1 C31 C36 174.6(8)
C36 C31 C32 C33 0.2(15)
P1 C31 C32 C33 174.7(8)
C31 C32 C33 C34 2.0(17)
C32 C33 C34 C35 -2.1(19)
C33 C34 C35 C36 0(2)
C34 C35 C36 C31 2(2)
C32 C31 C36 C35 -2.5(18)
P1 C31 C36 C35 -176.9(11)
C31 P1 C37 C42 -127.1(9)
C25 P1 C37 C42 -13.5(10)
Pd P1 C37 C42 106.2(9)
C31 P1 C37 C38 59.1(9)
C25 P1 C37 C38 172.7(8)
Pd P1 C37 C38 -67.6(9)
C42 C37 C38 C39 0.7(17)
P1 C37 C38 C39 174.7(9)
C37 C38 C39 C40 -1.2(17)
C38 C39 C40 C41 3.2(18)
C39 C40 C41 C42 -4.7(19)
C38 C37 C42 C41 -2.0(16)
P1 C37 C42 C41 -175.7(8)
C40 C41 C42 C37 4.1(18)
O2 C13 C14 F1 58(2)
O1 C13 C14 F1 -117.7(19)
O2 C13 C14 F2 -64(2)
O1 C13 C14 F2 120.4(18)
O2 C13 C14 F3 179(2)
O1 C13 C14 F3 3.2(19)
