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#$Date: 2023-10-07 02:08:16 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714162.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_7714162
loop_
_publ_author_name
'Franc, Michal'
'Vosahlo, Petr'
'Schulz, Jiří'
'Cisarova, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and reactivity of Pd(II) imidoyl complexes obtained by
 insertion of isocyanoferrocene into the Pd-C bonds of orthopalladated
 precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02717A
_journal_year                    2023
_chemical_formula_moiety         'C23 H30 Cl Fe N P Pd S, B F4'
_chemical_formula_sum            'C23 H30 B Cl F4 Fe N P Pd S'
_chemical_formula_weight         668.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2023-08-15 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7586(6)
_cell_length_b                   10.3653(4)
_cell_length_c                   17.0751(6)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.61
_cell_volume                     2588.65(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_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         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.304
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0449
_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)+(0.0290P)²+12.9749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5683
_reflns_number_total             5951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02717a3.cif
_cod_data_source_block           mf23
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714162
_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   0.663
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.16787(2) 0.72567(3) 0.50631(2) 0.02210(9) Uani 1 1 d . . . . .
Fe1 Fe 0.20347(4) 0.45942(5) 0.28683(3) 0.02637(13) Uani 1 1 d . . . . .
Cl1 Cl 0.02601(7) 0.79558(10) 0.53859(7) 0.0340(2) Uani 1 1 d . . . . .
P1 P 0.18530(6) 0.91700(9) 0.44500(5) 0.02080(18) Uani 1 1 d . . . . .
N1 N 0.3132(2) 0.6156(3) 0.42344(19) 0.0266(7) Uani 1 1 d . . . . .
C1 C 0.2885(2) 0.6626(3) 0.4882(2) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.3507(3) 0.6538(4) 0.5634(2) 0.0287(8) Uani 1 1 d . . . . .
C3 C 0.3332(3) 0.5513(5) 0.6142(3) 0.0421(11) Uani 1 1 d . . . . .
C4 C 0.3848(4) 0.5457(7) 0.6883(3) 0.0595(17) Uani 1 1 d . . . . .
H4 H 0.374937 0.477249 0.723182 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4496(5) 0.6371(8) 0.7119(3) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.483227 0.632123 0.763277 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4669(4) 0.7373(6) 0.6616(3) 0.0584(16) Uani 1 1 d . . . . .
H6 H 0.512383 0.799814 0.678632 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4171(3) 0.7457(5) 0.5859(3) 0.0361(9) Uani 1 1 d . . . . .
H7 H 0.428654 0.813075 0.550867 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2611(4) 0.4517(5) 0.5859(3) 0.0487(13) Uani 1 1 d . . . . .
H8A H 0.260197 0.385341 0.627429 0.058 Uiso 1 1 calc R U . A 1
H8B H 0.278593 0.408586 0.538392 0.058 Uiso 1 1 calc R U . A 1
S1 S 0.14606(8) 0.51747(11) 0.56172(7) 0.0285(4) Uani 0.834(4) 1 d . . P B 1
C9 C 0.1230(5) 0.5517(5) 0.6609(3) 0.0435(14) Uani 0.834(4) 1 d . . P B 1
H9A H 0.116830 0.470466 0.689050 0.065 Uiso 0.834(4) 1 calc R U P B 1
H9B H 0.066075 0.601092 0.658565 0.065 Uiso 0.834(4) 1 calc R U P B 1
H9C H 0.173508 0.602046 0.688736 0.065 Uiso 0.834(4) 1 calc R U P B 1
S1D S 0.1630(4) 0.5726(5) 0.6137(3) 0.0217(17) Uani 0.166(4) 1 d . . P B 2
C9D C 0.0848(17) 0.455(2) 0.5678(16) 0.032(5) Uani 0.166(4) 1 d . U P B 2
H9D1 H 0.100003 0.434951 0.514951 0.049 Uiso 0.166(4) 1 calc R U P B 2
H9D2 H 0.022379 0.488679 0.563419 0.049 Uiso 0.166(4) 1 calc R U P B 2
H9D3 H 0.089287 0.376040 0.599857 0.049 Uiso 0.166(4) 1 calc R U P B 2
C11 C 0.2548(3) 0.6153(4) 0.3488(2) 0.0319(9) Uani 1 1 d . . . . .
C12 C 0.2884(4) 0.6124(4) 0.2743(3) 0.0420(11) Uani 1 1 d . . . . .
H12 H 0.350549 0.607745 0.265725 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2111(5) 0.6176(4) 0.2158(3) 0.0555(16) Uani 1 1 d . . . . .
H13 H 0.212920 0.617599 0.160359 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1317(4) 0.6229(4) 0.2519(3) 0.0529(15) Uani 1 1 d . . . . .
H14 H 0.070897 0.627441 0.225456 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1578(3) 0.6203(4) 0.3354(3) 0.0411(11) Uani 1 1 d . . . . .
H15 H 0.117775 0.621567 0.374600 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2520(3) 0.2940(4) 0.3436(3) 0.0333(9) Uani 1 1 d . . . . .
H16 H 0.296241 0.288678 0.389273 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2702(3) 0.2934(4) 0.2644(3) 0.0380(10) Uani 1 1 d . . . . .
H17 H 0.328631 0.288109 0.247141 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1856(4) 0.3023(4) 0.2159(3) 0.0447(12) Uani 1 1 d . . . . .
H18 H 0.177215 0.303726 0.159786 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1157(3) 0.3085(4) 0.2639(3) 0.0448(12) Uani 1 1 d . . . . .
H19 H 0.052040 0.314884 0.246125 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1566(3) 0.3038(5) 0.3429(3) 0.0417(11) Uani 1 1 d . . . . .
H20 H 0.125435 0.306656 0.388075 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4048(3) 0.5512(5) 0.4215(3) 0.0478(12) Uani 1 1 d . . . . .
H21A H 0.448931 0.614873 0.407454 0.072 Uiso 1 1 calc R U . . .
H21B H 0.398275 0.481821 0.382163 0.072 Uiso 1 1 calc R U . . .
H21C H 0.426447 0.515043 0.473708 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1865(3) 1.0484(4) 0.5143(2) 0.0300(8) Uani 1 1 d . . . . .
H31A H 0.240172 1.040465 0.554540 0.045 Uiso 1 1 calc R U . . .
H31B H 0.130843 1.045526 0.539768 0.045 Uiso 1 1 calc R U . . .
H31C H 0.189175 1.130499 0.486287 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2839(3) 0.9420(4) 0.3949(3) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.280492 1.027805 0.370525 0.050 Uiso 1 1 calc R U . . .
H32B H 0.285246 0.876173 0.353905 0.050 Uiso 1 1 calc R U . . .
H32C H 0.339574 0.935777 0.433048 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0896(3) 0.9482(4) 0.3694(2) 0.0319(9) Uani 1 1 d . . . . .
H33A H 0.032370 0.940916 0.392310 0.048 Uiso 1 1 calc R U . . .
H33B H 0.089703 0.885210 0.326626 0.048 Uiso 1 1 calc R U . . .
H33C H 0.094915 1.035452 0.348348 0.048 Uiso 1 1 calc R U . . .
B1 B 0.4263(4) 0.1745(7) 0.5774(4) 0.0516(15) Uani 1 1 d . . . . .
F1 F 0.3883(4) 0.0600(6) 0.6042(5) 0.159(3) Uani 1 1 d . . . . .
F2 F 0.3854(3) 0.2287(6) 0.5094(2) 0.0987(17) Uani 1 1 d . . . . .
F3 F 0.4070(4) 0.2506(6) 0.6367(3) 0.133(3) Uani 1 1 d . . . . .
F4 F 0.5156(2) 0.1622(5) 0.5822(2) 0.0742(12) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C1 Pd1 P1 93.27(11) . . ?
C1 Pd1 Cl1 175.39(11) . . ?
P1 Pd1 Cl1 89.90(4) . . ?
C1 Pd1 S1 86.26(11) . . ?
P1 Pd1 S1 175.88(4) . . ?
Cl1 Pd1 S1 90.81(4) . . ?
C1 Pd1 S1D 91.19(16) . . ?
P1 Pd1 S1D 158.84(14) . . ?
Cl1 Pd1 S1D 84.67(13) . . ?
C15 Fe1 C11 41.18(18) . . ?
C15 Fe1 C18 152.4(2) . . ?
C11 Fe1 C18 164.8(2) . . ?
C15 Fe1 C19 118.3(2) . . ?
C11 Fe1 C19 154.0(2) . . ?
C18 Fe1 C19 40.4(2) . . ?
C15 Fe1 C20 107.9(2) . . ?
C11 Fe1 C20 120.81(19) . . ?
C18 Fe1 C20 67.7(2) . . ?
C19 Fe1 C20 40.2(2) . . ?
C15 Fe1 C17 165.59(19) . . ?
C11 Fe1 C17 127.92(19) . . ?
C18 Fe1 C17 40.4(2) . . ?
C19 Fe1 C17 68.1(2) . . ?
C20 Fe1 C17 67.97(18) . . ?
C15 Fe1 C14 41.11(19) . . ?
C11 Fe1 C14 68.53(18) . . ?
C18 Fe1 C14 118.11(19) . . ?
C19 Fe1 C14 106.8(2) . . ?
C20 Fe1 C14 126.6(2) . . ?
C17 Fe1 C14 152.5(2) . . ?
C15 Fe1 C12 69.3(2) . . ?
C11 Fe1 C12 40.98(17) . . ?
C18 Fe1 C12 126.3(2) . . ?
C19 Fe1 C12 163.1(2) . . ?
C20 Fe1 C12 155.4(2) . . ?
C17 Fe1 C12 108.4(2) . . ?
C14 Fe1 C12 68.2(2) . . ?
C15 Fe1 C16 127.69(19) . . ?
C11 Fe1 C16 109.76(17) . . ?
C18 Fe1 C16 67.62(18) . . ?
C19 Fe1 C16 67.75(18) . . ?
C20 Fe1 C16 40.27(18) . . ?
C17 Fe1 C16 40.39(18) . . ?
C14 Fe1 C16 164.9(2) . . ?
C12 Fe1 C16 121.1(2) . . ?
C15 Fe1 C13 68.3(2) . . ?
C11 Fe1 C13 67.96(18) . . ?
C18 Fe1 C13 107.59(19) . . ?
C19 Fe1 C13 125.7(2) . . ?
C20 Fe1 C13 163.1(2) . . ?
C17 Fe1 C13 119.7(2) . . ?
C14 Fe1 C13 39.9(3) . . ?
C12 Fe1 C13 40.3(2) . . ?
C16 Fe1 C13 154.7(2) . . ?
C31 P1 C32 105.4(2) . . ?
C31 P1 C33 105.74(19) . . ?
C32 P1 C33 103.8(2) . . ?
C31 P1 Pd1 110.40(14) . . ?
C32 P1 Pd1 119.50(14) . . ?
C33 P1 Pd1 111.02(15) . . ?
C1 N1 C11 123.3(3) . . ?
C1 N1 C21 122.4(3) . . ?
C11 N1 C21 114.3(3) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 Pd1 128.4(3) . . ?
C2 C1 Pd1 110.8(3) . . ?
C7 C2 C3 121.7(4) . . ?
C7 C2 C1 122.2(4) . . ?
C3 C2 C1 115.8(4) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 C8 122.6(5) . . ?
C2 C3 C8 119.5(4) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 118.6(5) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C3 C8 S1 114.2(3) . . ?
C3 C8 S1D 89.8(3) . . ?
C3 C8 H8A 108.7 . . ?
S1 C8 H8A 108.7 . . ?
C3 C8 H8B 108.7 . . ?
S1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 S1 C8 98.5(3) . . ?
C9 S1 Pd1 104.21(18) . . ?
C8 S1 Pd1 104.81(16) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9D S1D C8 85.0(9) . . ?
C9D S1D Pd1 101.4(9) . . ?
C8 S1D Pd1 97.6(2) . . ?
S1D C9D H9D1 109.5 . . ?
S1D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
S1D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C15 C11 C12 108.6(4) . . ?
C15 C11 N1 127.9(4) . . ?
C12 C11 N1 123.5(4) . . ?
C15 C11 Fe1 69.2(2) . . ?
C12 C11 Fe1 70.5(3) . . ?
N1 C11 Fe1 127.1(3) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 Fe1 69.9(3) . . ?
C11 C12 Fe1 68.5(3) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
Fe1 C12 H12 126.4 . . ?
C14 C13 C12 109.5(4) . . ?
C14 C13 Fe1 69.8(3) . . ?
C12 C13 Fe1 69.7(3) . . ?
C14 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
Fe1 C13 H13 126.8 . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 Fe1 70.4(3) . . ?
C15 C14 Fe1 68.4(2) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 126.8 . . ?
C11 C15 C14 107.1(5) . . ?
C11 C15 Fe1 69.6(2) . . ?
C14 C15 Fe1 70.5(3) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Fe1 C15 H15 125.1 . . ?
C20 C16 C17 108.0(4) . . ?
C20 C16 Fe1 69.6(2) . . ?
C17 C16 Fe1 69.5(2) . . ?
C20 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 126.5 . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 Fe1 69.1(2) . . ?
C16 C17 Fe1 70.1(2) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
Fe1 C17 H17 126.0 . . ?
C19 C18 C17 108.9(4) . . ?
C19 C18 Fe1 70.1(3) . . ?
C17 C18 Fe1 70.5(3) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 125.4 . . ?
C18 C19 C20 107.7(4) . . ?
C18 C19 Fe1 69.4(3) . . ?
C20 C19 Fe1 70.2(3) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 125.8 . . ?
C19 C20 C16 108.2(4) . . ?
C19 C20 Fe1 69.6(3) . . ?
C16 C20 Fe1 70.2(2) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe1 C20 H20 125.9 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F4 B1 F3 108.7(6) . . ?
F4 B1 F2 114.9(6) . . ?
F3 B1 F2 106.7(5) . . ?
F4 B1 F1 109.6(5) . . ?
F3 B1 F1 96.6(6) . . ?
F2 B1 F1 118.4(6) . . ?
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 C1 1.960(4) . ?
Pd1 P1 2.2731(9) . ?
Pd1 Cl1 2.3496(9) . ?
Pd1 S1 2.3952(11) . ?
Pd1 S1D 2.432(5) . ?
Fe1 C15 2.018(4) . ?
Fe1 C11 2.023(4) . ?
Fe1 C18 2.026(4) . ?
Fe1 C19 2.035(5) . ?
Fe1 C20 2.043(4) . ?
Fe1 C17 2.044(4) . ?
Fe1 C14 2.045(5) . ?
Fe1 C12 2.049(5) . ?
Fe1 C16 2.051(4) . ?
Fe1 C13 2.052(5) . ?
P1 C31 1.802(4) . ?
P1 C32 1.803(4) . ?
P1 C33 1.811(4) . ?
N1 C1 1.304(5) . ?
N1 C11 1.440(5) . ?
N1 C21 1.511(5) . ?
C1 C2 1.478(5) . ?
C2 C7 1.384(6) . ?
C2 C3 1.417(6) . ?
C3 C4 1.387(7) . ?
C3 C8 1.515(8) . ?
C4 C5 1.368(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 S1 1.824(5) . ?
C8 S1D 2.019(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S1 C9 1.806(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S1D C9D 1.79(2) . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C11 C15 1.421(6) . ?
C11 C12 1.426(6) . ?
C12 C13 1.414(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.409(7) . ?
C16 C17 1.414(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F4 1.317(7) . ?
B1 F3 1.345(8) . ?
B1 F2 1.356(7) . ?
B1 F1 1.415(9) . ?
