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#$Date: 2025-11-29 21:00:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303716 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719747.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_7719747
loop_
_publ_author_name
'Varmužová, Věra'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, coordination, and catalytic application of phosphinoferrocene
 ligands bearing flexible thienyl and thiazolyl pendants.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16611
_journal_page_last               16628
_journal_paper_doi               10.1039/d5dt02216a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H44 Cl2 Fe2 N2 P2 Pd S2'
_chemical_formula_sum            'C52 H44 Cl2 Fe2 N2 P2 Pd S2'
_chemical_formula_weight         1111.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0056(4)
_cell_length_b                   12.7466(6)
_cell_length_c                   16.1630(7)
_cell_measurement_reflns_used    9158
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.89
_cell_volume                     2244.35(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+3.6656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5051
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02216a2.cif
_cod_data_source_block           vv360
_cod_depositor_comments
'Adding full bibliography for 7719737--7719748.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719747
_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.
;
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_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_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 1.000000 0.500000 0.01685(7) Uani 1 2 d S . P . .
Cl1 Cl 0.33797(5) 1.01486(5) 0.39326(4) 0.02530(13) Uani 1 1 d . . . . .
Fe1 Fe 0.57043(3) 0.69764(3) 0.38688(2) 0.02203(9) Uani 1 1 d . . . . .
P1 P 0.41814(5) 0.83489(5) 0.52471(3) 0.01666(12) Uani 1 1 d . . . . .
C1 C 0.7344(2) 0.6297(2) 0.3735(2) 0.0339(6) Uani 1 1 d . . . . .
C2 C 0.7463(2) 0.6885(2) 0.44870(19) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.771132 0.661988 0.503417 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7143(2) 0.7941(2) 0.42769(18) 0.0295(5) Uani 1 1 d . . . . .
H3 H 0.713683 0.850393 0.466159 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6838(3) 0.8014(2) 0.34033(18) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.659279 0.863226 0.309604 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6964(3) 0.6993(2) 0.30608(19) 0.0339(6) Uani 1 1 d . . . . .
H5 H 0.681918 0.681186 0.248501 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4238(2) 0.73972(19) 0.44364(14) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.3994(2) 0.7585(2) 0.35524(15) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.380590 0.824315 0.328869 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4088(2) 0.6601(2) 0.31418(17) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.396459 0.649017 0.255456 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4394(2) 0.5823(2) 0.37564(17) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.451672 0.509948 0.365228 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4488(2) 0.62991(19) 0.45550(16) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.468177 0.595208 0.507724 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2562(2) 0.84755(18) 0.53358(14) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.1670(2) 0.7867(2) 0.48611(18) 0.0305(6) Uani 1 1 d . . . . .
H12 H 0.190403 0.735368 0.448811 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0440(2) 0.8012(3) 0.4933(2) 0.0385(7) Uani 1 1 d . . . . .
H13 H -0.017079 0.761571 0.459333 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0098(2) 0.8736(2) 0.55023(19) 0.0352(6) Uani 1 1 d . . . . .
H14 H -0.074169 0.881247 0.556720 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0976(3) 0.9341(2) 0.59712(17) 0.0314(6) Uani 1 1 d . . . . .
H15 H 0.074062 0.984148 0.635438 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2209(2) 0.9221(2) 0.58839(16) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.281102 0.964916 0.619995 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4815(2) 0.76209(18) 0.61812(14) 0.0202(4) Uani 1 1 d . . . . .
C18 C 0.6071(2) 0.7412(2) 0.63162(15) 0.0236(5) Uani 1 1 d . . . . .
H18 H 0.657961 0.765322 0.592750 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6582(2) 0.6851(2) 0.70171(17) 0.0287(5) Uani 1 1 d . . . . .
H19 H 0.743608 0.670190 0.709851 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5864(3) 0.6509(2) 0.75969(17) 0.0319(6) Uani 1 1 d . . . . .
H20 H 0.622131 0.613595 0.807987 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4621(3) 0.6714(2) 0.74666(18) 0.0351(6) Uani 1 1 d . . . . .
H21 H 0.412178 0.648042 0.786345 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4086(2) 0.7264(2) 0.67542(16) 0.0280(5) Uani 1 1 d . . . . .
H22 H 0.322646 0.739014 0.666520 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7648(3) 0.5157(3) 0.3660(3) 0.0492(9) Uani 1 1 d . . . . .
H23A H 0.713695 0.485806 0.316201 0.059 Uiso 1 1 calc R U . . .
H23B H 0.744985 0.477706 0.415833 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8979(3) 0.4999(3) 0.3585(3) 0.0545(10) Uani 1 1 d . . . . .
N1 N 1.0669(6) 0.3952(5) 0.3501(4) 0.0587(16) Uani 0.563(6) 1 d . U P A 1
C25 C 0.9525(6) 0.3975(6) 0.3650(5) 0.0548(17) Uani 0.563(6) 1 d . U P A 1
H25 H 0.909739 0.336702 0.378852 0.066 Uiso 0.563(6) 1 calc R U P A 1
C26 C 1.1020(6) 0.4923(6) 0.3244(4) 0.0341(13) Uani 0.563(6) 1 d . U P A 1
H26 H 1.183157 0.508882 0.315248 0.041 Uiso 0.563(6) 1 calc R U P A 1
S1 S 0.9839(2) 0.5786(2) 0.3109(3) 0.0544(8) Uani 0.563(6) 1 d . . P A 1
N1D N 1.1178(7) 0.4898(6) 0.4101(5) 0.057(2) Uani 0.437(6) 1 d . U P A 2
C25D C 0.9997(8) 0.4845(7) 0.4313(5) 0.049(2) Uani 0.437(6) 1 d . U P A 2
H25D H 0.984115 0.472241 0.486834 0.059 Uiso 0.437(6) 1 calc R U P A 2
C26D C 1.1212(9) 0.5294(8) 0.3409(6) 0.040(2) Uani 0.437(6) 1 d . U P A 2
H26D H 1.194382 0.551695 0.321353 0.048 Uiso 0.437(6) 1 calc R U P A 2
S1D S 0.9719(2) 0.5397(3) 0.28188(16) 0.0395(7) Uani 0.437(6) 1 d . . 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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Cl1 Pd1 Cl1 180.00(2) . 3_676 ?
Cl1 Pd1 P1 85.77(2) . . ?
Cl1 Pd1 P1 94.23(2) 3_676 . ?
Cl1 Pd1 P1 94.23(2) . 3_676 ?
Cl1 Pd1 P1 85.77(2) 3_676 3_676 ?
P1 Pd1 P1 180.0 . 3_676 ?
C7 Fe1 C4 104.68(11) . . ?
C7 Fe1 C5 121.69(11) . . ?
C4 Fe1 C5 41.10(11) . . ?
C7 Fe1 C6 41.31(9) . . ?
C4 Fe1 C6 124.19(11) . . ?
C5 Fe1 C6 160.25(11) . . ?
C7 Fe1 C3 119.98(11) . . ?
C4 Fe1 C3 40.41(11) . . ?
C5 Fe1 C3 68.46(11) . . ?
C6 Fe1 C3 108.90(10) . . ?
C7 Fe1 C1 159.45(12) . . ?
C4 Fe1 C1 68.81(12) . . ?
C5 Fe1 C1 40.81(12) . . ?
C6 Fe1 C1 158.13(11) . . ?
C3 Fe1 C1 68.44(11) . . ?
C7 Fe1 C8 41.06(10) . . ?
C4 Fe1 C8 117.97(12) . . ?
C5 Fe1 C8 104.48(12) . . ?
C6 Fe1 C8 68.92(10) . . ?
C3 Fe1 C8 154.07(12) . . ?
C1 Fe1 C8 123.36(12) . . ?
C7 Fe1 C10 69.14(10) . . ?
C4 Fe1 C10 163.20(11) . . ?
C5 Fe1 C10 155.46(11) . . ?
C6 Fe1 C10 41.10(10) . . ?
C3 Fe1 C10 128.08(11) . . ?
C1 Fe1 C10 122.33(11) . . ?
C8 Fe1 C10 68.28(11) . . ?
C7 Fe1 C9 68.73(11) . . ?
C4 Fe1 C9 153.45(11) . . ?
C5 Fe1 C9 119.04(11) . . ?
C6 Fe1 C9 68.69(10) . . ?
C3 Fe1 C9 164.93(11) . . ?
C1 Fe1 C9 107.91(11) . . ?
C8 Fe1 C9 40.31(11) . . ?
C10 Fe1 C9 40.47(10) . . ?
C7 Fe1 C2 156.90(11) . . ?
C4 Fe1 C2 68.35(12) . . ?
C5 Fe1 C2 68.39(12) . . ?
C6 Fe1 C2 123.24(11) . . ?
C3 Fe1 C2 40.63(11) . . ?
C1 Fe1 C2 40.57(12) . . ?
C8 Fe1 C2 161.86(12) . . ?
C10 Fe1 C2 110.89(11) . . ?
C9 Fe1 C2 127.27(12) . . ?
C6 P1 C11 104.74(11) . . ?
C6 P1 C17 102.23(11) . . ?
C11 P1 C17 104.13(11) . . ?
C6 P1 Pd1 115.36(8) . . ?
C11 P1 Pd1 109.80(8) . . ?
C17 P1 Pd1 119.10(8) . . ?
C2 C1 C5 107.9(3) . . ?
C2 C1 C23 125.9(3) . . ?
C5 C1 C23 126.0(3) . . ?
C2 C1 Fe1 70.08(15) . . ?
C5 C1 Fe1 69.38(15) . . ?
C23 C1 Fe1 129.1(2) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 Fe1 69.34(15) . . ?
C3 C2 Fe1 69.24(15) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 126.9 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 69.62(15) . . ?
C2 C3 Fe1 70.13(15) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.96(15) . . ?
C5 C4 Fe1 69.48(16) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 Fe1 69.81(15) . . ?
C4 C5 Fe1 69.42(15) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.2 . . ?
C10 C6 C7 107.5(2) . . ?
C10 C6 P1 126.05(18) . . ?
C7 C6 P1 126.38(19) . . ?
C10 C6 Fe1 69.79(13) . . ?
C7 C6 Fe1 69.13(13) . . ?
P1 C6 Fe1 128.24(12) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 Fe1 69.92(14) . . ?
C6 C7 Fe1 69.56(13) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 Fe1 70.05(15) . . ?
C7 C8 Fe1 69.02(14) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 Fe1 69.64(15) . . ?
C10 C9 Fe1 69.67(14) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 Fe1 69.86(15) . . ?
C6 C10 Fe1 69.12(13) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.6 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 P1 118.54(18) . . ?
C12 C11 P1 122.01(19) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.3(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 119.2(2) . . ?
C22 C17 P1 122.03(19) . . ?
C18 C17 P1 118.75(18) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C1 C23 C24 111.6(3) . . ?
C1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 121.3(4) . . ?
C23 C24 C25D 125.2(4) . . ?
C25 C24 S1 109.0(3) . . ?
C23 C24 S1 126.2(3) . . ?
C23 C24 S1D 127.5(3) . . ?
C25D C24 S1D 103.4(4) . . ?
C25 N1 C26 110.6(6) . . ?
N1 C25 C24 114.1(6) . . ?
N1 C25 H25 122.9 . . ?
C24 C25 H25 122.9 . . ?
N1 C26 S1 112.3(5) . . ?
N1 C26 H26 123.9 . . ?
S1 C26 H26 123.9 . . ?
C24 S1 C26 91.5(3) . . ?
C26D N1D C25D 113.1(8) . . ?
N1D C25D C24 114.5(7) . . ?
N1D C25D H25D 122.7 . . ?
C24 C25D H25D 122.7 . . ?
N1D C26D S1D 111.8(8) . . ?
N1D C26D H26D 124.1 . . ?
S1D C26D H26D 124.1 . . ?
C24 S1D C26D 95.2(4) . . ?
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
Pd1 Cl1 2.3058(6) . ?
Pd1 Cl1 2.3058(6) 3_676 ?
Pd1 P1 2.3459(6) . ?
Pd1 P1 2.3459(6) 3_676 ?
Fe1 C7 2.033(2) . ?
Fe1 C4 2.035(3) . ?
Fe1 C5 2.035(3) . ?
Fe1 C6 2.038(2) . ?
Fe1 C3 2.039(3) . ?
Fe1 C1 2.041(3) . ?
Fe1 C8 2.044(3) . ?
Fe1 C10 2.047(2) . ?
Fe1 C9 2.050(3) . ?
Fe1 C2 2.051(3) . ?
P1 C6 1.793(2) . ?
P1 C11 1.815(2) . ?
P1 C17 1.824(2) . ?
C1 C2 1.419(4) . ?
C1 C5 1.421(4) . ?
C1 C23 1.500(4) . ?
C2 C3 1.420(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.430(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.500(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.434(8) . ?
C24 C25D 1.518(10) . ?
C24 S1 1.643(4) . ?
C24 S1D 1.656(4) . ?
N1 C25 1.316(9) . ?
N1 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 S1 1.693(6) . ?
C26 H26 0.9500 . ?
N1D C26D 1.233(12) . ?
N1D C25D 1.392(11) . ?
C25D H25D 0.9500 . ?
C26D S1D 1.783(10) . ?
C26D H26D 0.9500 . ?
