#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:27:38 +0100 (dom 24 de nov de 2019) $
#$Revision: 237903 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/22/7702257.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_7702257
loop_
_publ_author_name
'Horký, Filip'
'Škoch, Karel'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Versatile coordination and C-H activation of a multi-donor
 phosphinoferrocene carboxamide ligand in Pd(ii) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16412
_journal_page_last               16425
_journal_paper_doi               10.1039/c9dt03646f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C50 H48 Fe2 I2 N2 O2 P2 Pd, 2.5(C2 H4 Cl2)'
_chemical_formula_sum            'C55 H58 Cl5 Fe2 I2 N2 O2 P2 Pd'
_chemical_formula_weight         1490.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.1890(10)
_cell_angle_beta                 91.5250(10)
_cell_angle_gamma                106.3400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9817(3)
_cell_length_b                   12.5696(3)
_cell_length_c                   24.8429(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.33
_cell_volume                     2884.45(13)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0240
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         0.850
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         13212
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+3.6024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11117
_reflns_number_total             13212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03646f2.cif
_cod_data_source_block           fh57
_cod_database_code               7702257
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.01401(6) Uani 1 2 d S . P . .
I1 I 0.51248(2) 0.31503(2) 0.42701(2) 0.02496(6) Uani 1 1 d . . . . .
Fe1 Fe 0.58342(5) 0.33274(4) 0.15184(2) 0.02172(10) Uani 1 1 d . . . . .
P1 P 0.63077(7) 0.61730(6) 0.44775(3) 0.01500(14) Uani 1 1 d . . . . .
O1 O 0.4700(2) 0.5682(2) 0.26746(9) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.6952(2) 0.5705(2) 0.27968(10) 0.0184(5) Uani 1 1 d . . . . .
H1N H 0.780246 0.557612 0.264879 0.022 Uiso 1 1 d R U . . .
C1 C 0.5723(3) 0.4945(2) 0.18734(12) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.4460(3) 0.4274(3) 0.15141(13) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.353397 0.410759 0.162237 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4843(4) 0.3908(3) 0.09700(13) 0.0301(7) Uani 1 1 d . . . . .
H3 H 0.421586 0.344695 0.065014 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6326(4) 0.4345(3) 0.09833(13) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.685601 0.423406 0.067358 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6877(3) 0.4978(3) 0.15405(12) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.783948 0.535530 0.166887 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5985(4) 0.2555(3) 0.21377(15) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.589918 0.285415 0.252097 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4879(4) 0.1838(3) 0.17302(16) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.392124 0.156893 0.179109 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5448(4) 0.1590(3) 0.12149(16) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.493772 0.112747 0.086856 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6908(4) 0.2152(3) 0.13057(18) 0.0437(9) Uani 1 1 d . . . . .
H9 H 0.755200 0.213106 0.103116 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7244(4) 0.2752(3) 0.18791(18) 0.0444(10) Uani 1 1 d . . . . .
H10 H 0.815009 0.320473 0.205676 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5750(3) 0.5468(2) 0.24733(12) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.7077(3) 0.6291(3) 0.33905(12) 0.0203(6) Uani 1 1 d . . . . .
H12A H 0.667417 0.693946 0.343681 0.024 Uiso 1 1 calc R U . . .
H12B H 0.808336 0.661229 0.353361 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6330(3) 0.5490(2) 0.37335(11) 0.0185(6) Uani 1 1 d . . . . .
H13A H 0.678698 0.487708 0.370540 0.022 Uiso 1 1 calc R U . . .
H13B H 0.534815 0.511824 0.356431 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8141(3) 0.6707(2) 0.47726(12) 0.0183(6) Uani 1 1 d . . . . .
C15 C 0.9084(3) 0.6113(3) 0.45698(13) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.877838 0.543831 0.426887 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0472(3) 0.6501(3) 0.48050(14) 0.0304(7) Uani 1 1 d . . . . .
H16 H 1.110578 0.608308 0.466779 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0932(3) 0.7485(3) 0.52344(13) 0.0262(7) Uani 1 1 d . . . . .
H17 H 1.188955 0.776324 0.538291 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0000(3) 0.8073(3) 0.54511(14) 0.0280(7) Uani 1 1 d . . . . .
H18 H 1.031143 0.874105 0.575511 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8600(3) 0.7679(3) 0.52210(13) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.795834 0.807700 0.537187 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5800(3) 0.7445(2) 0.44443(12) 0.0189(6) Uani 1 1 d . . . . .
C21 C 0.4377(3) 0.7366(3) 0.44133(12) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.370137 0.667812 0.443521 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3945(4) 0.8292(3) 0.43503(14) 0.0310(7) Uani 1 1 d . . . . .
H22 H 0.297380 0.823110 0.432525 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4915(4) 0.9296(3) 0.43239(15) 0.0349(8) Uani 1 1 d . . . . .
H23 H 0.461695 0.993316 0.429118 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6324(4) 0.9374(3) 0.43452(15) 0.0332(8) Uani 1 1 d . . . . .
H24 H 0.699381 1.006204 0.431930 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6766(3) 0.8453(3) 0.44042(13) 0.0266(7) Uani 1 1 d . . . . .
H25 H 0.773750 0.851284 0.441729 0.032 Uiso 1 1 calc R U . . .
Pd2 Pd 0.000000 0.500000 0.000000 0.01518(7) Uani 1 2 d S . P . .
I2 I -0.03073(3) 0.67475(2) -0.03243(2) 0.03125(6) Uani 1 1 d . . . . .
Fe2 Fe -0.10476(4) 0.65721(3) -0.29987(2) 0.01856(9) Uani 1 1 d . . . . .
P2 P -0.12614(8) 0.36944(6) -0.08180(3) 0.01571(14) Uani 1 1 d . . . . .
O2 O 0.0279(2) 0.42785(19) -0.24576(9) 0.0227(4) Uani 1 1 d . . . . .
N2 N -0.2045(2) 0.4025(2) -0.24117(10) 0.0173(5) Uani 1 1 d . . . . .
H2N H -0.282759 0.417695 -0.252892 0.021 Uiso 1 1 d R U . . .
C51 C -0.0880(3) 0.4961(2) -0.30822(12) 0.0181(6) Uani 1 1 d . . . . .
C52 C 0.0332(3) 0.5665(3) -0.32577(13) 0.0224(6) Uani 1 1 d . . . . .
H52 H 0.127610 0.583908 -0.310569 0.027 Uiso 1 1 calc R U . . .
C53 C -0.0125(4) 0.6055(3) -0.36985(13) 0.0280(7) Uani 1 1 d . . . . .
H53 H 0.046089 0.653978 -0.389195 0.034 Uiso 1 1 calc R U . . .
C54 C -0.1612(4) 0.5596(3) -0.38017(13) 0.0287(7) Uani 1 1 d . . . . .
H54 H -0.218777 0.571644 -0.407781 0.034 Uiso 1 1 calc R U . . .
C55 C -0.2088(3) 0.4926(3) -0.34202(12) 0.0214(6) Uani 1 1 d . . . . .
H55 H -0.303545 0.452697 -0.339390 0.026 Uiso 1 1 calc R U . . .
C56 C -0.1118(4) 0.7321(3) -0.21738(13) 0.0293(7) Uani 1 1 d . . . . .
H56 H -0.101474 0.701127 -0.186799 0.035 Uiso 1 1 calc R U . . .
C57 C -0.0027(4) 0.8027(3) -0.23938(14) 0.0278(7) Uani 1 1 d . . . . .
H57 H 0.094226 0.826768 -0.226390 0.033 Uiso 1 1 calc R U . . .
C58 C -0.0630(4) 0.8314(3) -0.28431(14) 0.0297(7) Uani 1 1 d . . . . .
H58 H -0.013643 0.878368 -0.306409 0.036 Uiso 1 1 calc R U . . .
C59 C -0.2100(4) 0.7775(3) -0.29031(14) 0.0300(7) Uani 1 1 d . . . . .
H59 H -0.276405 0.782166 -0.317097 0.036 Uiso 1 1 calc R U . . .
C60 C -0.2402(4) 0.7157(3) -0.24934(14) 0.0317(8) Uani 1 1 d . . . . .
H60 H -0.330470 0.670983 -0.244047 0.038 Uiso 1 1 calc R U . . .
C61 C -0.0831(3) 0.4410(2) -0.26265(11) 0.0165(5) Uani 1 1 d . . . . .
C62 C -0.2100(3) 0.3450(2) -0.19650(12) 0.0191(6) Uani 1 1 d . . . . .
H62A H -0.161647 0.285073 -0.206325 0.023 Uiso 1 1 calc R U . . .
H62B H -0.309087 0.306850 -0.192486 0.023 Uiso 1 1 calc R U . . .
C63 C -0.1401(3) 0.4308(2) -0.14087(12) 0.0188(6) Uani 1 1 d . . . . .
H63A H -0.193587 0.486913 -0.130502 0.023 Uiso 1 1 calc R U . . .
H63B H -0.044400 0.473721 -0.146717 0.023 Uiso 1 1 calc R U . . .
C64 C -0.3045(3) 0.3090(3) -0.06719(12) 0.0198(6) Uani 1 1 d . . . . .
C65 C -0.4012(3) 0.3691(3) -0.07064(13) 0.0264(7) Uani 1 1 d . . . . .
H65 H -0.373926 0.438165 -0.082144 0.032 Uiso 1 1 calc R U . . .
C66 C -0.5373(3) 0.3282(3) -0.05728(14) 0.0319(7) Uani 1 1 d . . . . .
H66 H -0.601904 0.370548 -0.058934 0.038 Uiso 1 1 calc R U . . .
C67 C -0.5791(4) 0.2272(3) -0.04173(14) 0.0341(8) Uani 1 1 d . . . . .
H67 H -0.673288 0.198124 -0.034196 0.041 Uiso 1 1 calc R U . . .
C68 C -0.4837(4) 0.1681(3) -0.03710(14) 0.0326(8) Uani 1 1 d . . . . .
H68 H -0.512366 0.098940 -0.025726 0.039 Uiso 1 1 calc R U . . .
C69 C -0.3453(3) 0.2091(3) -0.04897(13) 0.0254(7) Uani 1 1 d . . . . .
H69 H -0.279491 0.169186 -0.044667 0.031 Uiso 1 1 calc R U . . .
C70 C -0.0580(3) 0.2513(2) -0.11370(11) 0.0175(6) Uani 1 1 d . . . . .
C71 C 0.0863(3) 0.2778(3) -0.11510(13) 0.0227(6) Uani 1 1 d . . . . .
H71 H 0.144495 0.352480 -0.096071 0.027 Uiso 1 1 calc R U . . .
C72 C 0.1468(3) 0.1969(3) -0.14384(14) 0.0298(7) Uani 1 1 d . . . . .
H72 H 0.245386 0.216942 -0.145808 0.036 Uiso 1 1 calc R U . . .
C73 C 0.0624(4) 0.0866(3) -0.16971(14) 0.0304(7) Uani 1 1 d . . . . .
H73 H 0.103492 0.030165 -0.188621 0.036 Uiso 1 1 calc R U . . .
C74 C -0.0814(4) 0.0586(3) -0.16805(14) 0.0284(7) Uani 1 1 d . . . . .
H74 H -0.138584 -0.017360 -0.185583 0.034 Uiso 1 1 calc R U . . .
C75 C -0.1429(3) 0.1406(3) -0.14093(12) 0.0234(6) Uani 1 1 d . . . . .
H75 H -0.241999 0.121555 -0.140884 0.028 Uiso 1 1 calc R U . . .
C91 C 0.5236(5) 1.0504(4) 0.3028(2) 0.0638(13) Uani 1 1 d . . . . .
H91A H 0.476105 1.055776 0.337439 0.077 Uiso 1 1 calc R U . . .
H91B H 0.480162 1.085828 0.278442 0.077 Uiso 1 1 calc R U . . .
Cl91 Cl 0.70360(12) 1.12876(10) 0.32003(5) 0.0553(3) Uani 1 1 d . . . . .
C92 C 0.5008(6) 0.9304(5) 0.2747(2) 0.0786(16) Uani 1 1 d . . . . .
H92A H 0.400571 0.887933 0.273985 0.094 Uiso 1 1 calc R U . . .
H92B H 0.556799 0.897898 0.296120 0.094 Uiso 1 1 calc R U . . .
Cl92 Cl 0.54857(15) 0.90946(14) 0.20417(6) 0.0782(4) Uani 1 1 d . . . . .
C93 C 0.0120(4) 0.0079(3) 0.03063(17) 0.0414(9) Uani 1 1 d . . . . .
H93A H -0.020383 -0.067278 0.039493 0.050 Uiso 1 1 calc R U . . .
H93B H -0.041224 0.058153 0.050778 0.050 Uiso 1 1 calc R U . . .
Cl93 Cl 0.19609(12) 0.07208(11) 0.05175(6) 0.0676(4) Uani 1 1 d . . . . .
C94 C 0.0008(5) 0.8442(4) 0.29548(18) 0.0490(10) Uani 1 1 d . . . . .
H94A H -0.039403 0.764246 0.272326 0.059 Uiso 1 1 calc R U . . .
H94B H 0.056129 0.889685 0.271839 0.059 Uiso 1 1 calc R U . . .
Cl94 Cl -0.13745(10) 0.90117(8) 0.31770(5) 0.0450(2) Uani 1 1 d . . . . .
C95 C 0.0946(5) 0.8451(3) 0.34212(18) 0.0477(10) Uani 1 1 d . . . . .
H95A H 0.158637 0.799347 0.328209 0.057 Uiso 0.787(4) 1 d R U P A 1
H95B H 0.038705 0.810409 0.369194 0.057 Uiso 0.787(4) 1 d R U P A 1
H95C H 0.191314 0.868472 0.331521 0.057 Uiso 0.213(4) 1 d R U P A 2
H95D H 0.074551 0.764071 0.343445 0.057 Uiso 0.213(4) 1 d R U P A 2
Cl95 Cl 0.19420(16) 0.98980(12) 0.37526(8) 0.0628(7) Uani 0.787(4) 1 d . . P A
1
Cl9A Cl 0.1024(12) 0.9298(10) 0.4117(4) 0.125(5) Uani 0.213(4) 1 d . U P 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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
P1 Pd1 P1 180.00(3) 2_666 .
P1 Pd1 I1 91.189(18) 2_666 2_666
P1 Pd1 I1 88.811(18) . 2_666
P1 Pd1 I1 88.813(18) 2_666 .
P1 Pd1 I1 91.187(18) . .
I1 Pd1 I1 180.0 2_666 .
C5 Fe1 C10 105.02(15) . .
C5 Fe1 C6 125.38(14) . .
C10 Fe1 C6 40.69(16) . .
C5 Fe1 C9 116.89(15) . .
C10 Fe1 C9 40.85(16) . .
C6 Fe1 C9 68.34(16) . .
C5 Fe1 C4 40.94(13) . .
C10 Fe1 C4 123.89(16) . .
C6 Fe1 C4 162.13(16) . .
C9 Fe1 C4 105.56(16) . .
C5 Fe1 C1 41.20(12) . .
C10 Fe1 C1 118.53(14) . .
C6 Fe1 C1 108.33(13) . .
C9 Fe1 C1 152.47(15) . .
C4 Fe1 C1 68.85(12) . .
C5 Fe1 C3 68.91(13) . .
C10 Fe1 C3 162.10(16) . .
C6 Fe1 C3 156.22(16) . .
C9 Fe1 C3 125.53(16) . .
C4 Fe1 C3 40.75(14) . .
C1 Fe1 C3 68.70(12) . .
C5 Fe1 C8 152.22(14) . .
C10 Fe1 C8 68.42(16) . .
C6 Fe1 C8 68.10(15) . .
C9 Fe1 C8 40.52(15) . .
C4 Fe1 C8 118.93(15) . .
C1 Fe1 C8 165.78(14) . .
C3 Fe1 C8 108.66(15) . .
C5 Fe1 C7 164.17(14) . .
C10 Fe1 C7 68.31(16) . .
C6 Fe1 C7 40.43(15) . .
C9 Fe1 C7 68.13(15) . .
C4 Fe1 C7 154.67(15) . .
C1 Fe1 C7 128.11(13) . .
C3 Fe1 C7 121.73(15) . .
C8 Fe1 C7 40.41(14) . .
C5 Fe1 C2 69.14(13) . .
C10 Fe1 C2 154.89(15) . .
C6 Fe1 C2 121.77(14) . .
C9 Fe1 C2 163.86(15) . .
C4 Fe1 C2 68.49(13) . .
C1 Fe1 C2 41.11(12) . .
C3 Fe1 C2 40.42(12) . .
C8 Fe1 C2 127.99(14) . .
C7 Fe1 C2 110.43(14) . .
C14 P1 C20 105.69(13) . .
C14 P1 C13 105.61(13) . .
C20 P1 C13 101.69(13) . .
C14 P1 Pd1 109.18(9) . .
C20 P1 Pd1 117.04(9) . .
C13 P1 Pd1 116.52(10) . .
C11 N1 C12 120.4(2) . .
C11 N1 H1N 122.9 . .
C12 N1 H1N 116.4 . .
C5 C1 C2 107.6(3) . .
C5 C1 C11 128.6(3) . .
C2 C1 C11 123.8(3) . .
C5 C1 Fe1 68.86(17) . .
C2 C1 Fe1 69.87(17) . .
C11 C1 Fe1 126.16(19) . .
C3 C2 C1 107.8(3) . .
C3 C2 Fe1 69.47(18) . .
C1 C2 Fe1 69.02(16) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
Fe1 C2 H2 127.0 . .
C2 C3 C4 108.5(3) . .
C2 C3 Fe1 70.12(17) . .
C4 C3 Fe1 69.36(18) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
Fe1 C3 H3 126.3 . .
C3 C4 C5 108.2(3) . .
C3 C4 Fe1 69.89(19) . .
C5 C4 Fe1 69.13(18) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe1 C4 H4 126.7 . .
C4 C5 C1 107.8(3) . .
C4 C5 Fe1 69.92(19) . .
C1 C5 Fe1 69.95(17) . .
C4 C5 H5 126.1 . .
C1 C5 H5 126.1 . .
Fe1 C5 H5 125.6 . .
C7 C6 C10 108.4(3) . .
C7 C6 Fe1 70.4(2) . .
C10 C6 Fe1 69.6(2) . .
C7 C6 H6 125.8 . .
C10 C6 H6 125.8 . .
Fe1 C6 H6 125.8 . .
C6 C7 C8 108.0(3) . .
C6 C7 Fe1 69.2(2) . .
C8 C7 Fe1 69.7(2) . .
C6 C7 H7 126.0 . .
C8 C7 H7 126.0 . .
Fe1 C7 H7 126.6 . .
C7 C8 C9 108.0(4) . .
C7 C8 Fe1 69.9(2) . .
C9 C8 Fe1 69.4(2) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
Fe1 C8 H8 126.3 . .
C8 C9 C10 108.0(4) . .
C8 C9 Fe1 70.1(2) . .
C10 C9 Fe1 69.4(2) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
Fe1 C9 H9 126.1 . .
C6 C10 C9 107.6(3) . .
C6 C10 Fe1 69.72(19) . .
C9 C10 Fe1 69.8(2) . .
C6 C10 H10 126.2 . .
C9 C10 H10 126.2 . .
Fe1 C10 H10 125.9 . .
O1 C11 N1 121.1(3) . .
O1 C11 C1 121.3(3) . .
N1 C11 C1 117.6(2) . .
N1 C12 C13 112.3(2) . .
N1 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N1 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C12 C13 P1 115.7(2) . .
C12 C13 H13A 108.4 . .
P1 C13 H13A 108.4 . .
C12 C13 H13B 108.4 . .
P1 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C15 C14 C19 118.9(3) . .
C15 C14 P1 120.3(2) . .
C19 C14 P1 120.6(2) . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.3(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.1(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C14 C19 C18 120.4(3) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C25 C20 C21 118.9(3) . .
C25 C20 P1 122.4(2) . .
C21 C20 P1 118.5(2) . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 120.4(3) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 120.3(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.4(3) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
P2 Pd2 P2 180.0 2_565 .
P2 Pd2 I2 87.947(17) 2_565 .
P2 Pd2 I2 92.051(17) . .
P2 Pd2 I2 92.052(17) 2_565 2_565
P2 Pd2 I2 87.950(17) . 2_565
I2 Pd2 I2 180.0 . 2_565
C55 Fe2 C60 106.60(13) . .
C55 Fe2 C54 40.91(12) . .
C60 Fe2 C54 123.85(14) . .
C55 Fe2 C51 41.28(11) . .
C60 Fe2 C51 120.92(13) . .
C54 Fe2 C51 68.93(12) . .
C55 Fe2 C53 69.01(13) . .
C60 Fe2 C53 160.92(14) . .
C54 Fe2 C53 40.88(14) . .
C51 Fe2 C53 68.82(12) . .
C55 Fe2 C57 164.09(13) . .
C60 Fe2 C57 68.45(14) . .
C54 Fe2 C57 154.45(14) . .
C51 Fe2 C57 127.14(12) . .
C53 Fe2 C57 120.65(14) . .
C55 Fe2 C59 118.33(13) . .
C60 Fe2 C59 40.61(14) . .
C54 Fe2 C59 105.33(13) . .
C51 Fe2 C59 154.72(13) . .
C53 Fe2 C59 123.80(13) . .
C57 Fe2 C59 68.47(13) . .
C55 Fe2 C58 153.13(13) . .
C60 Fe2 C58 68.35(14) . .
C54 Fe2 C58 118.48(13) . .
C51 Fe2 C58 163.94(13) . .
C53 Fe2 C58 106.70(13) . .
C57 Fe2 C58 40.76(13) . .
C59 Fe2 C58 40.60(13) . .
C55 Fe2 C52 69.23(12) . .
C60 Fe2 C52 156.92(13) . .
C54 Fe2 C52 68.71(13) . .
C51 Fe2 C52 41.06(11) . .
C53 Fe2 C52 40.62(12) . .
C57 Fe2 C52 109.02(13) . .
C59 Fe2 C52 161.71(13) . .
C58 Fe2 C52 125.71(13) . .
C55 Fe2 C56 126.10(13) . .
C60 Fe2 C56 40.88(14) . .
C54 Fe2 C56 162.31(14) . .
C51 Fe2 C56 109.18(12) . .
C53 Fe2 C56 156.26(14) . .
C57 Fe2 C56 40.46(14) . .
C59 Fe2 C56 68.47(13) . .
C58 Fe2 C56 68.33(13) . .
C52 Fe2 C56 122.21(13) . .
C64 P2 C70 108.13(13) . .
C64 P2 C63 106.14(13) . .
C70 P2 C63 101.08(13) . .
C64 P2 Pd2 108.46(10) . .
C70 P2 Pd2 116.96(9) . .
C63 P2 Pd2 115.33(10) . .
C61 N2 C62 121.1(2) . .
C61 N2 H2N 119.2 . .
C62 N2 H2N 119.5 . .
C52 C51 C55 107.7(3) . .
C52 C51 C61 124.0(3) . .
C55 C51 C61 128.2(3) . .
C52 C51 Fe2 69.70(16) . .
C55 C51 Fe2 69.07(16) . .
C61 C51 Fe2 125.89(19) . .
C53 C52 C51 107.9(3) . .
C53 C52 Fe2 69.48(17) . .
C51 C52 Fe2 69.24(16) . .
C53 C52 H52 126.0 . .
C51 C52 H52 126.0 . .
Fe2 C52 H52 126.8 . .
C52 C53 C54 108.4(3) . .
C52 C53 Fe2 69.90(17) . .
C54 C53 Fe2 69.49(18) . .
C52 C53 H53 125.8 . .
C54 C53 H53 125.8 . .
Fe2 C53 H53 126.4 . .
C55 C54 C53 108.3(3) . .
C55 C54 Fe2 69.30(17) . .
C53 C54 Fe2 69.63(18) . .
C55 C54 H54 125.9 . .
C53 C54 H54 125.9 . .
Fe2 C54 H54 126.8 . .
C54 C55 C51 107.7(3) . .
C54 C55 Fe2 69.79(18) . .
C51 C55 Fe2 69.65(17) . .
C54 C55 H55 126.1 . .
C51 C55 H55 126.1 . .
Fe2 C55 H55 126.0 . .
C57 C56 C60 107.7(3) . .
C57 C56 Fe2 69.51(18) . .
C60 C56 Fe2 69.11(18) . .
C57 C56 H56 126.2 . .
C60 C56 H56 126.2 . .
Fe2 C56 H56 126.8 . .
C56 C57 C58 108.2(3) . .
C56 C57 Fe2 70.02(18) . .
C58 C57 Fe2 69.78(19) . .
C56 C57 H57 125.9 . .
C58 C57 H57 125.9 . .
Fe2 C57 H57 125.9 . .
C59 C58 C57 107.9(3) . .
C59 C58 Fe2 69.69(18) . .
C57 C58 Fe2 69.46(18) . .
C59 C58 H58 126.0 . .
C57 C58 H58 126.0 . .
Fe2 C58 H58 126.4 . .
C60 C59 C58 107.9(3) . .
C60 C59 Fe2 69.35(18) . .
C58 C59 Fe2 69.71(17) . .
C60 C59 H59 126.0 . .
C58 C59 H59 126.0 . .
Fe2 C59 H59 126.5 . .
C59 C60 C56 108.2(3) . .
C59 C60 Fe2 70.04(18) . .
C56 C60 Fe2 70.01(18) . .
C59 C60 H60 125.9 . .
C56 C60 H60 125.9 . .
Fe2 C60 H60 125.6 . .
O2 C61 N2 121.5(3) . .
O2 C61 C51 121.1(3) . .
N2 C61 C51 117.4(2) . .
N2 C62 C63 111.1(2) . .
N2 C62 H62A 109.4 . .
C63 C62 H62A 109.4 . .
N2 C62 H62B 109.4 . .
C63 C62 H62B 109.4 . .
H62A C62 H62B 108.0 . .
C62 C63 P2 116.20(19) . .
C62 C63 H63A 108.2 . .
P2 C63 H63A 108.2 . .
C62 C63 H63B 108.2 . .
P2 C63 H63B 108.2 . .
H63A C63 H63B 107.4 . .
C69 C64 C65 119.1(3) . .
C69 C64 P2 122.2(2) . .
C65 C64 P2 118.5(2) . .
C66 C65 C64 120.2(3) . .
C66 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C67 C66 C65 120.5(3) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C68 119.8(3) . .
C66 C67 H67 120.1 . .
C68 C67 H67 120.1 . .
C67 C68 C69 120.6(3) . .
C67 C68 H68 119.7 . .
C69 C68 H68 119.7 . .
C64 C69 C68 119.6(3) . .
C64 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
C71 C70 C75 119.2(3) . .
C71 C70 P2 116.7(2) . .
C75 C70 P2 123.8(2) . .
C72 C71 C70 121.0(3) . .
C72 C71 H71 119.5 . .
C70 C71 H71 119.5 . .
C71 C72 C73 119.5(3) . .
C71 C72 H72 120.3 . .
C73 C72 H72 120.3 . .
C74 C73 C72 120.2(3) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C73 C74 C75 120.5(3) . .
C73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C74 C75 C70 119.6(3) . .
C74 C75 H75 120.2 . .
C70 C75 H75 120.2 . .
C92 C91 Cl91 113.1(4) . .
C92 C91 H91A 109.0 . .
Cl91 C91 H91A 109.0 . .
C92 C91 H91B 109.0 . .
Cl91 C91 H91B 109.0 . .
H91A C91 H91B 107.8 . .
C91 C92 Cl92 112.5(4) . .
C91 C92 H92A 109.1 . .
Cl92 C92 H92A 109.1 . .
C91 C92 H92B 109.1 . .
Cl92 C92 H92B 109.1 . .
H92A C92 H92B 107.8 . .
C93 C93 Cl93 108.3(4) 2 .
C93 C93 H93A 110.0 2 .
Cl93 C93 H93A 110.0 . .
C93 C93 H93B 110.0 2 .
Cl93 C93 H93B 110.0 . .
H93A C93 H93B 108.4 . .
C95 C94 Cl94 112.8(3) . .
C95 C94 H94A 109.0 . .
Cl94 C94 H94A 109.0 . .
C95 C94 H94B 109.0 . .
Cl94 C94 H94B 109.0 . .
H94A C94 H94B 107.8 . .
C94 C95 Cl9A 123.8(4) . .
C94 C95 Cl95 109.0(3) . .
C94 C95 H95A 109.9 . .
Cl95 C95 H95A 109.7 . .
C94 C95 H95B 109.8 . .
Cl95 C95 H95B 110.0 . .
H95A C95 H95B 108.4 . .
C94 C95 H95C 106.6 . .
Cl9A C95 H95C 105.2 . .
C94 C95 H95D 106.1 . .
Cl9A C95 H95D 107.5 . .
H95C C95 H95D 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3469(7) 2_666
Pd1 P1 2.3469(7) .
Pd1 I1 2.61089(19) 2_666
Pd1 I1 2.61096(19) .
Fe1 C5 2.029(3) .
Fe1 C10 2.032(3) .
Fe1 C6 2.034(3) .
Fe1 C9 2.037(3) .
Fe1 C4 2.040(3) .
Fe1 C1 2.044(3) .
Fe1 C3 2.046(3) .
Fe1 C8 2.047(4) .
Fe1 C7 2.048(3) .
Fe1 C2 2.055(3) .
P1 C14 1.825(3) .
P1 C20 1.827(3) .
P1 C13 1.841(3) .
O1 C11 1.242(3) .
N1 C11 1.343(4) .
N1 C12 1.463(4) .
N1 H1N 0.9733 .
C1 C5 1.433(4) .
C1 C2 1.439(4) .
C1 C11 1.470(4) .
C2 C3 1.417(4) .
C2 H2 0.9500 .
C3 C4 1.423(5) .
C3 H3 0.9500 .
C4 C5 1.423(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.410(5) .
C6 C10 1.414(6) .
C6 H6 0.9500 .
C7 C8 1.414(5) .
C7 H7 0.9500 .
C8 C9 1.414(5) .
C8 H8 0.9500 .
C9 C10 1.420(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 C13 1.526(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.390(4) .
C14 C19 1.391(4) .
C15 C16 1.392(4) .
C15 H15 0.9500 .
C16 C17 1.373(5) .
C16 H16 0.9500 .
C17 C18 1.385(4) .
C17 H17 0.9500 .
C18 C19 1.398(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.388(4) .
C20 C21 1.394(4) .
C21 C22 1.391(4) .
C21 H21 0.9500 .
C22 C23 1.374(5) .
C22 H22 0.9500 .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 C25 1.387(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
Pd2 P2 2.3396(7) 2_565
Pd2 P2 2.3397(7) .
Pd2 I2 2.60790(19) .
Pd2 I2 2.60792(19) 2_565
Fe2 C55 2.032(3) .
Fe2 C60 2.035(3) .
Fe2 C54 2.038(3) .
Fe2 C51 2.039(3) .
Fe2 C53 2.040(3) .
Fe2 C57 2.040(3) .
Fe2 C59 2.044(3) .
Fe2 C58 2.045(3) .
Fe2 C52 2.045(3) .
Fe2 C56 2.047(3) .
P2 C64 1.813(3) .
P2 C70 1.821(3) .
P2 C63 1.836(3) .
O2 C61 1.242(3) .
N2 C61 1.348(4) .
N2 C62 1.459(4) .
N2 H2N 0.9118 .
C51 C52 1.433(4) .
C51 C55 1.435(4) .
C51 C61 1.471(4) .
C52 C53 1.418(4) .
C52 H52 0.9500 .
C53 C54 1.424(5) .
C53 H53 0.9500 .
C54 C55 1.422(4) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.413(5) .
C56 C60 1.426(5) .
C56 H56 0.9500 .
C57 C58 1.423(5) .
C57 H57 0.9500 .
C58 C59 1.419(5) .
C58 H58 0.9500 .
C59 C60 1.416(5) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C62 C63 1.534(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C69 1.395(4) .
C64 C65 1.396(4) .
C65 C66 1.391(5) .
C65 H65 0.9500 .
C66 C67 1.374(5) .
C66 H66 0.9500 .
C67 C68 1.380(5) .
C67 H67 0.9500 .
C68 C69 1.399(5) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C71 1.388(4) .
C70 C75 1.399(4) .
C71 C72 1.386(4) .
C71 H71 0.9500 .
C72 C73 1.387(5) .
C72 H72 0.9500 .
C73 C74 1.383(5) .
C73 H73 0.9500 .
C74 C75 1.390(4) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C91 C92 1.448(7) .
C91 Cl91 1.772(5) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 Cl92 1.805(6) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C93 1.489(8) 2
C93 Cl93 1.791(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.466(6) .
C94 Cl94 1.768(4) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 Cl9A 1.780(9) .
C95 Cl95 1.783(4) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 H95C 0.9900 .
C95 H95D 0.9900 .
