#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:12:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178553 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/61/4066186.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_4066186
loop_
_publ_author_name
'Štěpnička, Petr'
'Schulz, Jiří'
'Klemann, Thorsten'
'Siemeling, Ulrich'
'Císařová, Ivana'
_publ_section_title
;
 Synthesis, Structural Characterization, and Catalytic Evaluation of
 Palladium Complexes with Homologous Ferrocene-Based Pyridylphosphine
 Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3187
_journal_paper_doi               10.1021/om100339p
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'C37 H36 Fe N2 P Pd, 0.5 (Cl O4), 0.5 (Cl O4)'
_chemical_formula_sum            'C37 H36 Cl Fe N2 O4 P Pd'
_chemical_formula_weight         801.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 125.6086(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9503(3)
_cell_length_b                   18.1430(2)
_cell_length_c                   19.2860(2)
_cell_measurement_reflns_used    42075
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     6528.86(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70441
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   'gaussian integration'
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0281
_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)+(0.0296P)²+19.2745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                6652
_reflns_number_total             7503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100339p_si_002.cif
_cod_data_source_block           ps304b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        6528.85(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4066186
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'
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
Pd Pd 0.331140(8) 0.264912(8) 0.294491(9) 0.01520(5) Uani 1 1 d .
Fe Fe 0.337167(16) 0.069813(16) 0.444742(18) 0.01892(7) Uani 1 1 d .
P P 0.24140(3) 0.20021(3) 0.28086(3) 0.01558(10) Uani 1 1 d .
N1 N 0.38816(9) 0.27035(9) 0.43025(11) 0.0167(3) Uani 1 1 d .
N2 N 0.40943(10) 0.33322(10) 0.29951(11) 0.0193(4) Uani 1 1 d .
C1 C 0.25680(11) 0.14172(11) 0.36573(13) 0.0189(4) Uani 1 1 d .
C2 C 0.22913(12) 0.06824(12) 0.35374(14) 0.0235(5) Uani 1 1 d .
H2 H 0.2054 0.0416 0.3031 0.028 Uiso 1 1 calc R
C3 C 0.24415(12) 0.04306(13) 0.43222(15) 0.0279(5) Uani 1 1 d .
H3 H 0.2321 -0.0028 0.4420 0.033 Uiso 1 1 calc R
C4 C 0.28084(12) 0.10014(13) 0.49331(14) 0.0250(5) Uani 1 1 d .
H4 H 0.2968 0.0980 0.5500 0.030 Uiso 1 1 calc R
C5 C 0.28926(11) 0.16116(12) 0.45362(13) 0.0202(4) Uani 1 1 d .
H5 H 0.3117 0.2056 0.4796 0.024 Uiso 1 1 calc R
C6 C 0.43464(12) 0.09173(12) 0.46605(14) 0.0224(4) Uani 1 1 d .
C7 C 0.39560(13) 0.03827(12) 0.40019(15) 0.0264(5) Uani 1 1 d .
H7 H 0.3814 0.0430 0.3443 0.032 Uiso 1 1 calc R
C8 C 0.38208(14) -0.02348(13) 0.43423(16) 0.0306(5) Uani 1 1 d .
H8 H 0.3576 -0.0661 0.4046 0.037 Uiso 1 1 calc R
C9 C 0.41238(13) -0.00892(13) 0.52143(15) 0.0286(5) Uani 1 1 d .
H9 H 0.4112 -0.0401 0.5589 0.034 Uiso 1 1 calc R
C10 C 0.44487(12) 0.06204(12) 0.54103(14) 0.0235(4) Uani 1 1 d .
H10 H 0.4688 0.0852 0.5939 0.028 Uiso 1 1 calc R
C11 C 0.46250(12) 0.16301(12) 0.45592(14) 0.0231(4) Uani 1 1 d .
H11A H 0.5141 0.1597 0.4869 0.028 Uiso 1 1 calc R
H11B H 0.4424 0.1702 0.3961 0.028 Uiso 1 1 calc R
C12 C 0.44445(11) 0.22842(11) 0.48780(13) 0.0183(4) Uani 1 1 d .
C13 C 0.36853(12) 0.32712(12) 0.45814(14) 0.0203(4) Uani 1 1 d .
H13 H 0.3295 0.3558 0.4181 0.024 Uiso 1 1 calc R
C14 C 0.40395(13) 0.34430(12) 0.54336(15) 0.0247(5) Uani 1 1 d .
H14 H 0.3884 0.3828 0.5606 0.030 Uiso 1 1 calc R
C15 C 0.46333(13) 0.30257(13) 0.60255(14) 0.0257(5) Uani 1 1 d .
H15 H 0.4892 0.3136 0.6604 0.031 Uiso 1 1 calc R
C16 C 0.48353(12) 0.24449(12) 0.57464(14) 0.0233(4) Uani 1 1 d .
H16 H 0.5232 0.2161 0.6138 0.028 Uiso 1 1 calc R
C17 C 0.19464(12) 0.13735(11) 0.19020(13) 0.0194(4) Uani 1 1 d .
C18 C 0.12236(12) 0.12040(12) 0.14891(14) 0.0241(5) Uani 1 1 d .
H18 H 0.0969 0.1409 0.1680 0.029 Uiso 1 1 calc R
C19 C 0.08808(14) 0.07292(13) 0.07916(15) 0.0313(5) Uani 1 1 d .
H19 H 0.0396 0.0625 0.0509 0.038 Uiso 1 1 calc R
C20 C 0.12650(16) 0.04134(14) 0.05204(15) 0.0360(6) Uani 1 1 d .
H20 H 0.1035 0.0103 0.0049 0.043 Uiso 1 1 calc R
C21 C 0.19902(16) 0.05574(13) 0.09482(16) 0.0330(6) Uani 1 1 d .
H21 H 0.2249 0.0329 0.0776 0.040 Uiso 1 1 calc R
C22 C 0.23313(14) 0.10424(12) 0.16349(15) 0.0259(5) Uani 1 1 d .
H22 H 0.2816 0.1145 0.1915 0.031 Uiso 1 1 calc R
C23 C 0.17863(11) 0.26766(11) 0.27353(12) 0.0170(4) Uani 1 1 d .
C24 C 0.18019(12) 0.34038(12) 0.25050(14) 0.0221(4) Uani 1 1 d .
H24 H 0.2094 0.3524 0.2333 0.026 Uiso 1 1 calc R
C25 C 0.13899(13) 0.39477(13) 0.25283(14) 0.0260(5) Uani 1 1 d .
H25 H 0.1407 0.4428 0.2373 0.031 Uiso 1 1 calc R
C26 C 0.09509(12) 0.37775(13) 0.27832(14) 0.0248(5) Uani 1 1 d .
H26 H 0.0672 0.4141 0.2797 0.030 Uiso 1 1 calc R
C27 C 0.09336(12) 0.30645(13) 0.30152(14) 0.0249(5) Uani 1 1 d .
H27 H 0.0641 0.2950 0.3187 0.030 Uiso 1 1 calc R
C28 C 0.13450(12) 0.25128(12) 0.29980(14) 0.0211(4) Uani 1 1 d .
H28 H 0.1328 0.2035 0.3160 0.025 Uiso 1 1 calc R
C29 C 0.27757(12) 0.28370(11) 0.16737(13) 0.0186(4) Uani 1 1 d .
C30 C 0.32220(12) 0.31489(11) 0.14709(14) 0.0201(4) Uani 1 1 d .
C31 C 0.29412(13) 0.34115(12) 0.06532(15) 0.0245(5) Uani 1 1 d .
H31 H 0.3246 0.3616 0.0534 0.029 Uiso 1 1 calc R
C32 C 0.22135(14) 0.33706(12) 0.00178(14) 0.0258(5) Uani 1 1 d .
H32 H 0.2028 0.3543 -0.0528 0.031 Uiso 1 1 calc R
C33 C 0.17630(13) 0.30701(12) 0.02034(14) 0.0238(5) Uani 1 1 d .
H33 H 0.1273 0.3044 -0.0219 0.029 Uiso 1 1 calc R
C34 C 0.20428(12) 0.28067(12) 0.10236(14) 0.0215(4) Uani 1 1 d .
H34 H 0.1734 0.2607 0.1138 0.026 Uiso 1 1 calc R
C35 C 0.40066(12) 0.31996(13) 0.21726(14) 0.0223(4) Uani 1 1 d .
H35A H 0.4245 0.2745 0.2207 0.027 Uiso 1 1 calc R
H35B H 0.4220 0.3601 0.2060 0.027 Uiso 1 1 calc R
C36 C 0.48561(12) 0.32217(14) 0.37124(15) 0.0269(5) Uani 1 1 d .
H36A H 0.5148 0.3569 0.3668 0.040 Uiso 1 1 calc R
H36B H 0.4999 0.2730 0.3692 0.040 Uiso 1 1 calc R
H36C H 0.4915 0.3294 0.4243 0.040 Uiso 1 1 calc R
C37 C 0.38884(14) 0.41046(12) 0.30216(17) 0.0277(5) Uani 1 1 d .
H37A H 0.3923 0.4180 0.3537 0.042 Uiso 1 1 calc R
H37B H 0.3405 0.4192 0.2538 0.042 Uiso 1 1 calc R
H37C H 0.4205 0.4439 0.3007 0.042 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.53696(4) 0.2500 0.02098(14) Uani 1 2 d S
O11 O 0.46684(12) 0.49165(13) 0.17583(14) 0.0531(6) Uani 1 1 d .
O12 O 0.55425(10) 0.58219(12) 0.25775(15) 0.0504(6) Uani 1 1 d .
Cl2 Cl 0.48277(7) 0.10617(6) 0.24701(10) 0.0309(3) Uani 0.50 1 d P
O21 O 0.5197(2) 0.0382(3) 0.2589(4) 0.0595(13) Uiso 0.50 1 d P
O22 O 0.4153(4) 0.0828(4) 0.2230(5) 0.102(2) Uiso 0.50 1 d P
O23 O 0.4657(2) 0.1490(2) 0.1759(3) 0.0335(10) Uiso 0.50 1 d P
O24 O 0.5106(3) 0.1478(2) 0.3193(3) 0.0355(10) Uiso 0.50 1 d P
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'
Pd Pd -0.9988 1.0072 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 1 10 0.028
13 -1 -14 0.136
-3 0 -1 0.159
2 1 12 0.039
-1 -11 2 0.095
1 5 -4 0.238
2 0 -1 0.127
-2 1 1 0.143
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
C29 Pd N2 81.93(8) . .
C29 Pd N1 167.70(7) . .
N2 Pd N1 91.07(7) . .
C29 Pd P 94.41(6) . .
N2 Pd P 174.92(5) . .
N1 Pd P 91.89(5) . .
C1 Fe C2 41.25(8) . .
C1 Fe C5 41.33(8) . .
C2 Fe C5 68.96(9) . .
C1 Fe C7 113.16(9) . .
C2 Fe C7 113.54(10) . .
C5 Fe C7 140.69(9) . .
C1 Fe C8 137.91(9) . .
C2 Fe C8 109.40(10) . .
C5 Fe C8 178.14(10) . .
C7 Fe C8 40.53(10) . .
C1 Fe C10 143.85(9) . .
C2 Fe C10 174.41(9) . .
C5 Fe C10 113.63(9) . .
C7 Fe C10 67.91(9) . .
C8 Fe C10 67.92(10) . .
C1 Fe C9 175.59(9) . .
C2 Fe C9 134.37(9) . .
C5 Fe C9 140.11(9) . .
C7 Fe C9 68.16(10) . .
C8 Fe C9 40.46(10) . .
C10 Fe C9 40.49(9) . .
C1 Fe C3 68.81(9) . .
C2 Fe C3 40.44(9) . .
C5 Fe C3 68.35(9) . .
C7 Fe C3 140.38(10) . .
C8 Fe C3 109.85(10) . .
C10 Fe C3 135.03(9) . .
C9 Fe C3 107.38(10) . .
C1 Fe C6 115.44(9) . .
C2 Fe C6 143.85(9) . .
C5 Fe C6 113.53(9) . .
C7 Fe C6 40.53(9) . .
C8 Fe C6 68.29(10) . .
C10 Fe C6 40.56(9) . .
C9 Fe C6 68.43(9) . .
C3 Fe C6 175.46(9) . .
C1 Fe C4 68.62(9) . .
C2 Fe C4 68.01(9) . .
C5 Fe C4 40.42(9) . .
C7 Fe C4 178.18(9) . .
C8 Fe C4 138.41(10) . .
C10 Fe C4 110.45(9) . .
C9 Fe C4 110.11(10) . .
C3 Fe C4 40.24(9) . .
C6 Fe C4 138.65(9) . .
C1 P C17 101.37(10) . .
C1 P C23 101.11(10) . .
C17 P C23 110.27(10) . .
C1 P Pd 121.23(7) . .
C17 P Pd 115.22(7) . .
C23 P Pd 106.61(7) . .
C12 N1 C13 118.94(18) . .
C12 N1 Pd 126.32(14) . .
C13 N1 Pd 114.37(14) . .
C36 N2 C37 108.72(18) . .
C36 N2 C35 108.98(17) . .
C37 N2 C35 109.76(17) . .
C36 N2 Pd 117.88(13) . .
C37 N2 Pd 105.78(13) . .
C35 N2 Pd 105.53(13) . .
C2 C1 C5 107.06(18) . .
C2 C1 P 124.41(16) . .
C5 C1 P 128.04(16) . .
C2 C1 Fe 69.45(12) . .
C5 C1 Fe 69.79(12) . .
P C1 Fe 131.97(12) . .
C3 C2 C1 108.50(19) . .
C3 C2 Fe 70.60(13) . .
C1 C2 Fe 69.30(12) . .
C3 C2 H2 125.8 . .
C1 C2 H2 125.8 . .
Fe C2 H2 125.9 . .
C2 C3 C4 108.0(2) . .
C2 C3 Fe 68.95(13) . .
C4 C3 Fe 69.98(13) . .
C2 C3 H3 126.0 . .
C4 C3 H3 126.0 . .
Fe C3 H3 126.6 . .
C3 C4 C5 108.80(19) . .
C3 C4 Fe 69.78(14) . .
C5 C4 Fe 69.26(13) . .
C3 C4 H4 125.6 . .
C5 C4 H4 125.6 . .
Fe C4 H4 126.9 . .
C4 C5 C1 107.64(19) . .
C4 C5 Fe 70.31(13) . .
C1 C5 Fe 68.87(12) . .
C4 C5 H5 126.2 . .
C1 C5 H5 126.2 . .
Fe C5 H5 126.2 . .
C7 C6 C10 107.0(2) . .
C7 C6 C11 124.3(2) . .
C10 C6 C11 128.6(2) . .
C7 C6 Fe 69.23(14) . .
C10 C6 Fe 69.46(13) . .
C11 C6 Fe 129.26(15) . .
C8 C7 C6 108.5(2) . .
C8 C7 Fe 69.78(14) . .
C6 C7 Fe 70.24(13) . .
C8 C7 H7 125.7 . .
C6 C7 H7 125.7 . .
Fe C7 H7 125.8 . .
C7 C8 C9 108.2(2) . .
C7 C8 Fe 69.68(13) . .
C9 C8 Fe 69.98(13) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
Fe C8 H8 126.0 . .
C8 C9 C10 107.6(2) . .
C8 C9 Fe 69.56(13) . .
C10 C9 Fe 69.74(12) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
Fe C9 H9 126.1 . .
C9 C10 C6 108.7(2) . .
C9 C10 Fe 69.77(13) . .
C6 C10 Fe 69.97(12) . .
C9 C10 H10 125.7 . .
C6 C10 H10 125.7 . .
Fe C10 H10 126.2 . .
C12 C11 C6 112.75(18) . .
C12 C11 H11A 109.0 . .
C6 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C12 C16 120.6(2) . .
N1 C12 C11 118.06(19) . .
C16 C12 C11 121.3(2) . .
N1 C13 C14 122.9(2) . .
N1 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C15 118.2(2) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 119.2(2) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C12 120.0(2) . .
C15 C16 H16 120.0 . .
C12 C16 H16 120.0 . .
C22 C17 C18 119.6(2) . .
C22 C17 P 118.62(17) . .
C18 C17 P 121.75(17) . .
C19 C18 C17 120.2(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 119.7(2) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 120.4(2) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C22 120.1(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 119.9(2) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C24 C23 C28 118.1(2) . .
C24 C23 P 119.34(16) . .
C28 C23 P 122.09(16) . .
C25 C24 C23 121.1(2) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 120.2(2) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 119.2(2) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 121.4(2) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C27 C28 C23 120.0(2) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
C34 C29 C30 117.17(19) . .
C34 C29 Pd 130.05(16) . .
C30 C29 Pd 112.02(15) . .
C31 C30 C29 121.2(2) . .
C31 C30 C35 121.4(2) . .
C29 C30 C35 117.33(18) . .
C32 C31 C30 120.5(2) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 119.3(2) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C34 120.3(2) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C29 C34 C33 121.4(2) . .
C29 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
N2 C35 C30 108.44(17) . .
N2 C35 H35A 110.0 . .
C30 C35 H35A 110.0 . .
N2 C35 H35B 110.0 . .
C30 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
N2 C36 H36A 109.5 . .
N2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 H37A 109.5 . .
N2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O12 Cl1 O12 109.7(2) . 6_656
O12 Cl1 O11 111.15(15) . .
O12 Cl1 O11 107.67(12) 6_656 .
O12 Cl1 O11 107.67(12) . 6_656
O12 Cl1 O11 111.15(15) 6_656 6_656
O11 Cl1 O11 109.6(2) . 6_656
Cl2 Cl2 O21 90.0(2) 6_656 6_656
Cl2 Cl2 O24 91.0(3) 6_656 .
O21 Cl2 O24 127.7(3) 6_656 .
Cl2 Cl2 O22 160.3(4) 6_656 .
O21 Cl2 O22 71.7(4) 6_656 .
O24 Cl2 O22 105.9(4) . .
Cl2 Cl2 O23 79.4(3) 6_656 .
O21 Cl2 O23 119.0(3) 6_656 .
O24 Cl2 O23 112.56(19) . .
O22 Cl2 O23 102.5(4) . .
Cl2 Cl2 O21 59.43(18) 6_656 .
O24 Cl2 O21 115.3(3) . .
O22 Cl2 O21 103.2(4) . .
O23 Cl2 O21 115.5(3) . .
Cl2 Cl2 O23 71.4(3) 6_656 6_656
O21 Cl2 O23 125.9(3) 6_656 6_656
O22 Cl2 O23 125.3(4) . 6_656
O23 Cl2 O23 107.2(3) . 6_656
O21 Cl2 O23 103.8(3) . 6_656
Cl2 Cl2 O24 61.2(3) 6_656 6_656
O21 Cl2 O24 115.2(3) 6_656 6_656
O24 Cl2 O24 110.7(3) . 6_656
O22 Cl2 O24 119.4(4) . 6_656
O21 Cl2 O24 102.5(3) . 6_656
O23 Cl2 O24 99.64(19) 6_656 6_656
O21 Cl2 O22 78.9(3) 6_656 6_656
O24 Cl2 O22 92.6(3) . 6_656
O22 Cl2 O22 150.6(5) . 6_656
O23 Cl2 O22 90.7(3) . 6_656
O21 Cl2 O22 47.5(3) . 6_656
O23 Cl2 O22 73.6(3) 6_656 6_656
O24 Cl2 O22 72.6(3) 6_656 6_656
O21 O21 Cl2 88.9(2) 6_656 6_656
O21 O21 Cl2 59.41(19) 6_656 .
O21 O21 O22 147.2(4) 6_656 6_656
Cl2 O21 O22 59.0(3) 6_656 6_656
Cl2 O21 O22 89.3(4) . 6_656
Cl2 O22 O21 49.3(3) . 6_656
O24 O23 Cl2 98.0(9) 6_656 .
O24 O23 Cl2 68.8(8) 6_656 6_656
O23 O24 Cl2 91.5(9) 6_656 .
O23 O24 Cl2 63.7(8) 6_656 6_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C29 2.032(2) .
Pd N2 2.1381(17) .
Pd N1 2.1418(17) .
Pd P 2.2491(5) .
Fe C1 2.038(2) .
Fe C2 2.040(2) .
Fe C5 2.050(2) .
Fe C7 2.051(2) .
Fe C8 2.052(2) .
Fe C10 2.057(2) .
Fe C9 2.058(2) .
Fe C3 2.062(2) .
Fe C6 2.064(2) .
Fe C4 2.064(2) .
P C1 1.804(2) .
P C17 1.823(2) .
P C23 1.832(2) .
N1 C12 1.345(3) .
N1 C13 1.355(3) .
N2 C36 1.481(3) .
N2 C37 1.489(3) .
N2 C35 1.498(3) .
C1 C2 1.436(3) .
C1 C5 1.443(3) .
C2 C3 1.418(3) .
C2 H2 0.9300 .
C3 C4 1.419(3) .
C3 H3 0.9300 .
C4 C5 1.422(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.425(3) .
C6 C10 1.429(3) .
C6 C11 1.505(3) .
C7 C8 1.421(3) .
C7 H7 0.9300 .
C8 C9 1.421(3) .
C8 H8 0.9300 .
C9 C10 1.424(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.501(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C16 1.395(3) .
C13 C14 1.380(3) .
C13 H13 0.9300 .
C14 C15 1.386(3) .
C14 H14 0.9300 .
C15 C16 1.380(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.392(3) .
C17 C18 1.394(3) .
C18 C19 1.392(3) .
C18 H18 0.9300 .
C19 C20 1.384(4) .
C19 H19 0.9300 .
C20 C21 1.386(4) .
C20 H20 0.9300 .
C21 C22 1.391(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.399(3) .
C23 C28 1.403(3) .
C24 C25 1.385(3) .
C24 H24 0.9300 .
C25 C26 1.389(3) .
C25 H25 0.9300 .
C26 C27 1.377(3) .
C26 H26 0.9300 .
C27 C28 1.390(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.396(3) .
C29 C30 1.410(3) .
C30 C31 1.395(3) .
C30 C35 1.498(3) .
C31 C32 1.383(3) .
C31 H31 0.9300 .
C32 C33 1.387(3) .
C32 H32 0.9300 .
C33 C34 1.400(3) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
Cl1 O12 1.4246(19) .
Cl1 O12 1.4246(19) 6_656
Cl1 O11 1.4260(19) .
Cl1 O11 1.4260(19) 6_656
Cl2 Cl2 0.730(2) 6_656
Cl2 O21 1.237(5) 6_656
Cl2 O24 1.372(5) .
Cl2 O22 1.399(8) .
Cl2 O23 1.418(4) .
Cl2 O21 1.437(5) .
Cl2 O23 1.471(4) 6_656
Cl2 O24 1.566(5) 6_656
Cl2 O22 2.100(8) 6_656
O21 O21 0.755(9) 6_656
O21 Cl2 1.237(5) 6_656
O21 O22 1.549(9) 6_656
O22 O21 1.549(9) 6_656
O22 Cl2 2.100(8) 6_656
O23 O24 0.495(5) 6_656
O23 Cl2 1.471(4) 6_656
O24 O23 0.495(5) 6_656
O24 Cl2 1.566(5) 6_656
