#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:08:16 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714160.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_7714160
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         'C39 H39 Cl Fe N2 P Pd, B F4, C H Cl3'
_chemical_formula_sum            'C40 H40 B Cl4 F4 Fe N2 P Pd'
_chemical_formula_weight         970.57
_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                 116.7820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1161(7)
_cell_length_b                   11.5322(4)
_cell_length_c                   20.5774(8)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.22
_cell_volume                     4049.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.193
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0356
_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)+(0.0367P)²+4.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7464
_reflns_number_total             9295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02717a3.cif
_cod_data_source_block           mf17
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714160
_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   0.454
_shelx_estimated_absorpt_t_max   0.913
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 0.67686(2) 0.64211(2) 0.14949(2) 0.01723(6) Uani 1 1 d . . . . .
Fe1 Fe 0.88151(2) 0.36014(3) 0.25756(2) 0.02192(9) Uani 1 1 d . . . . .
P1 P 0.74752(4) 0.79906(6) 0.14704(3) 0.01865(14) Uani 1 1 d . . . . .
Cl1 Cl 0.60230(4) 0.66401(6) 0.02227(3) 0.02724(15) Uani 1 1 d . . . . .
N1 N 0.80535(12) 0.57310(17) 0.29195(11) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.59799(13) 0.50745(19) 0.15288(12) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.73714(14) 0.6210(2) 0.25594(13) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.68833(15) 0.6484(2) 0.29291(13) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.62528(16) 0.5725(2) 0.27720(14) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.57490(18) 0.5924(3) 0.30750(17) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.532238 0.541151 0.297080 0.042 Uiso 1 1 calc R U . . .
C5 C 0.58618(19) 0.6865(3) 0.35293(18) 0.0383(7) Uani 1 1 d . . . . .
H5 H 0.551462 0.699507 0.373734 0.046 Uiso 1 1 calc R U . . .
C6 C 0.64824(18) 0.7618(3) 0.36806(17) 0.0345(7) Uani 1 1 d . . . . .
H6 H 0.655990 0.826134 0.399397 0.041 Uiso 1 1 calc R U . . .
C7 C 0.69907(17) 0.7436(2) 0.33767(15) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.740974 0.796010 0.347469 0.031 Uiso 1 1 calc R U . . .
C8 C 0.61600(17) 0.4700(2) 0.22808(15) 0.0263(6) Uani 1 1 d . . . . .
H8A H 0.664981 0.424017 0.248606 0.032 Uiso 1 1 calc R U . . .
H8B H 0.573217 0.419650 0.226243 0.032 Uiso 1 1 calc R U . . .
C9 C 0.51695(16) 0.5548(3) 0.11806(16) 0.0328(7) Uani 1 1 d . . . . .
H9A H 0.503235 0.577887 0.067922 0.049 Uiso 1 1 calc R U . . .
H9B H 0.513960 0.622457 0.145523 0.049 Uiso 1 1 calc R U . . .
H9C H 0.480238 0.495266 0.117799 0.049 Uiso 1 1 calc R U . . .
C10 C 0.60140(18) 0.4040(2) 0.11172(16) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.654713 0.372425 0.134228 0.047 Uiso 1 1 calc R U . . .
H10B H 0.586960 0.425993 0.061259 0.047 Uiso 1 1 calc R U . . .
H10C H 0.564780 0.345137 0.112445 0.047 Uiso 1 1 calc R U . . .
C11 C 0.85099(15) 0.5283(2) 0.25842(14) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.82323(16) 0.4878(2) 0.18549(14) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.770123 0.484384 0.149555 0.028 Uiso 1 1 calc R U . . .
C13 C 0.88971(17) 0.4536(2) 0.17657(15) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.888959 0.423382 0.133302 0.033 Uiso 1 1 calc R U . . .
C14 C 0.95748(16) 0.4722(2) 0.24349(16) 0.0286(6) Uani 1 1 d . . . . .
H14 H 1.009854 0.457085 0.252266 0.034 Uiso 1 1 calc R U . . .
C15 C 0.93469(15) 0.5168(2) 0.29490(15) 0.0246(6) Uani 1 1 d . . . . .
H15 H 0.968307 0.535523 0.344236 0.029 Uiso 1 1 calc R U . . .
C16 C 0.82424(18) 0.2585(2) 0.29962(17) 0.0328(7) Uani 1 1 d . . . . .
H16 H 0.786430 0.284571 0.314353 0.039 Uiso 1 1 calc R U . . .
C17 C 0.80848(19) 0.2193(2) 0.22909(17) 0.0375(8) Uani 1 1 d . . . . .
H17 H 0.758277 0.214015 0.188341 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8807(2) 0.1894(2) 0.23007(17) 0.0375(7) Uani 1 1 d . . . . .
H18 H 0.887657 0.161108 0.189978 0.045 Uiso 1 1 calc R U . . .
C19 C 0.94096(18) 0.2091(2) 0.30134(16) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.995324 0.195769 0.317499 0.036 Uiso 1 1 calc R U . . .
C20 C 0.90604(17) 0.2520(2) 0.34429(16) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.932799 0.272741 0.394267 0.034 Uiso 1 1 calc R U . . .
C21 C 0.84372(16) 0.5612(2) 0.37274(14) 0.0267(6) Uani 1 1 d . . . . .
H21A H 0.882784 0.622775 0.394476 0.040 Uiso 1 1 calc R U . . .
H21B H 0.869512 0.485473 0.386423 0.040 Uiso 1 1 calc R U . . .
H21C H 0.804103 0.567628 0.390444 0.040 Uiso 1 1 calc R U . . .
C31 C 0.67861(16) 0.9193(2) 0.11138(14) 0.0240(6) Uani 1 1 d . . . . .
C32 C 0.61666(18) 0.9231(3) 0.12949(18) 0.0361(7) Uani 1 1 d . . . . .
H32 H 0.611547 0.863803 0.159115 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5624(2) 1.0125(3) 0.10472(19) 0.0439(8) Uani 1 1 d . . . . .
H33 H 0.520236 1.014344 0.117261 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5698(2) 1.0989(3) 0.06174(18) 0.0422(8) Uani 1 1 d . . . . .
H34 H 0.532578 1.160123 0.044333 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6304(2) 1.0962(3) 0.0445(2) 0.0485(9) Uani 1 1 d . . . . .
H35 H 0.635431 1.156553 0.015403 0.058 Uiso 1 1 calc R U . . .
C36 C 0.68577(19) 1.0065(3) 0.06842(17) 0.0365(7) Uani 1 1 d . . . . .
H36 H 0.727563 1.005467 0.055424 0.044 Uiso 1 1 calc R U . . .
C37 C 0.80161(15) 0.7828(2) 0.09395(13) 0.0210(5) Uani 1 1 d . . . . .
C38 C 0.85212(16) 0.8700(2) 0.09362(15) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.856708 0.940140 0.119441 0.031 Uiso 1 1 calc R U . . .
C39 C 0.89550(17) 0.8541(3) 0.05567(15) 0.0300(6) Uani 1 1 d . . . . .
H39 H 0.928296 0.914683 0.053940 0.036 Uiso 1 1 calc R U . . .
C40 C 0.89136(16) 0.7506(3) 0.02027(15) 0.0303(6) Uani 1 1 d . . . . .
H40 H 0.922737 0.739238 -0.004191 0.036 Uiso 1 1 calc R U . . .
C41 C 0.84171(17) 0.6637(3) 0.02037(15) 0.0284(6) Uani 1 1 d . . . . .
H41 H 0.838792 0.592725 -0.004165 0.034 Uiso 1 1 calc R U . . .
C42 C 0.79607(16) 0.6801(2) 0.05634(14) 0.0243(6) Uani 1 1 d . . . . .
H42 H 0.760927 0.621068 0.055298 0.029 Uiso 1 1 calc R U . . .
C43 C 0.82129(15) 0.8491(2) 0.23532(14) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.89453(16) 0.7942(2) 0.26677(15) 0.0263(6) Uani 1 1 d . . . . .
H44 H 0.906684 0.738055 0.239616 0.032 Uiso 1 1 calc R U . . .
C45 C 0.94925(17) 0.8209(3) 0.33684(16) 0.0311(6) Uani 1 1 d . . . . .
H45 H 0.998150 0.781536 0.358136 0.037 Uiso 1 1 calc R U . . .
C46 C 0.93290(18) 0.9045(3) 0.37582(16) 0.0340(7) Uani 1 1 d . . . . .
H46 H 0.970822 0.923335 0.423803 0.041 Uiso 1 1 calc R U . . .
C47 C 0.86141(19) 0.9612(3) 0.34534(15) 0.0330(7) Uani 1 1 d . . . . .
H47 H 0.850606 1.019190 0.372362 0.040 Uiso 1 1 calc R U . . .
C48 C 0.80520(17) 0.9336(2) 0.27514(15) 0.0271(6) Uani 1 1 d . . . . .
H48 H 0.756036 0.972218 0.254501 0.032 Uiso 1 1 calc R U . . .
B1 B 0.8829(2) 0.3123(3) 0.51291(19) 0.0382(8) Uani 1 1 d . . . . .
F1 F 0.95019(12) 0.35550(19) 0.51246(12) 0.0566(6) Uani 1 1 d . . . . .
F2 F 0.88178(13) 0.19241(18) 0.50918(12) 0.0589(6) Uani 1 1 d . . . . .
F3 F 0.81749(12) 0.35457(18) 0.45296(11) 0.0553(6) Uani 1 1 d . . . . .
F4 F 0.88231(15) 0.3481(2) 0.57651(12) 0.0658(7) Uani 1 1 d . . . . .
C1S C 0.6886(2) 0.1725(3) 0.3960(2) 0.0441(8) Uani 1 1 d . . . . .
H1S H 0.743173 0.201942 0.412214 0.053 Uiso 1 1 calc R U . . .
Cl1S Cl 0.62411(7) 0.29005(9) 0.37103(6) 0.0685(3) Uani 1 1 d . . . . .
Cl2S Cl 0.68443(6) 0.09610(10) 0.46742(7) 0.0703(3) Uani 1 1 d . . . . .
Cl3S Cl 0.66313(8) 0.08323(13) 0.31981(9) 0.0933(5) 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'
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 N2 86.76(9) . . ?
C1 Pd1 P1 93.84(7) . . ?
N2 Pd1 P1 172.44(6) . . ?
C1 Pd1 Cl1 178.52(7) . . ?
N2 Pd1 Cl1 91.77(6) . . ?
P1 Pd1 Cl1 87.60(2) . . ?
C11 Fe1 C12 41.16(10) . . ?
C11 Fe1 C16 109.50(11) . . ?
C12 Fe1 C16 120.21(12) . . ?
C11 Fe1 C15 41.25(10) . . ?
C12 Fe1 C15 69.52(10) . . ?
C16 Fe1 C15 128.17(12) . . ?
C11 Fe1 C18 162.99(12) . . ?
C12 Fe1 C18 124.24(12) . . ?
C16 Fe1 C18 68.08(13) . . ?
C15 Fe1 C18 153.37(13) . . ?
C11 Fe1 C17 126.83(12) . . ?
C12 Fe1 C17 106.70(11) . . ?
C16 Fe1 C17 40.52(13) . . ?
C15 Fe1 C17 165.33(13) . . ?
C18 Fe1 C17 40.44(13) . . ?
C11 Fe1 C13 68.40(11) . . ?
C12 Fe1 C13 40.73(11) . . ?
C16 Fe1 C13 153.91(12) . . ?
C15 Fe1 C13 68.53(11) . . ?
C18 Fe1 C13 105.94(12) . . ?
C17 Fe1 C13 118.46(12) . . ?
C11 Fe1 C20 121.86(11) . . ?
C12 Fe1 C20 155.78(12) . . ?
C16 Fe1 C20 40.41(11) . . ?
C15 Fe1 C20 109.28(11) . . ?
C18 Fe1 C20 68.03(12) . . ?
C17 Fe1 C20 68.02(12) . . ?
C13 Fe1 C20 163.00(12) . . ?
C11 Fe1 C19 155.83(11) . . ?
C12 Fe1 C19 161.66(11) . . ?
C16 Fe1 C19 67.89(12) . . ?
C15 Fe1 C19 120.09(11) . . ?
C18 Fe1 C19 40.41(12) . . ?
C17 Fe1 C19 67.90(12) . . ?
C13 Fe1 C19 124.96(12) . . ?
C20 Fe1 C19 40.35(11) . . ?
C11 Fe1 C14 67.97(11) . . ?
C12 Fe1 C14 68.39(11) . . ?
C16 Fe1 C14 164.96(12) . . ?
C15 Fe1 C14 40.18(11) . . ?
C18 Fe1 C14 118.85(13) . . ?
C17 Fe1 C14 152.94(13) . . ?
C13 Fe1 C14 40.41(11) . . ?
C20 Fe1 C14 127.21(12) . . ?
C19 Fe1 C14 107.95(12) . . ?
C43 P1 C37 103.73(12) . . ?
C43 P1 C31 104.76(12) . . ?
C37 P1 C31 109.83(12) . . ?
C43 P1 Pd1 115.56(8) . . ?
C37 P1 Pd1 115.81(9) . . ?
C31 P1 Pd1 106.60(9) . . ?
C1 N1 C11 123.5(2) . . ?
C1 N1 C21 122.6(2) . . ?
C11 N1 C21 113.8(2) . . ?
C10 N2 C9 109.0(2) . . ?
C10 N2 C8 108.1(2) . . ?
C9 N2 C8 108.1(2) . . ?
C10 N2 Pd1 110.18(17) . . ?
C9 N2 Pd1 107.90(17) . . ?
C8 N2 Pd1 113.50(15) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 Pd1 128.23(19) . . ?
C2 C1 Pd1 110.84(17) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 124.8(2) . . ?
C3 C2 C1 115.1(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 122.4(3) . . ?
C2 C3 C8 118.1(2) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.6(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N2 C8 C3 111.7(2) . . ?
N2 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 127.4(2) . . ?
C12 C11 C15 108.6(2) . . ?
N1 C11 C15 124.0(2) . . ?
C12 C11 Fe1 69.49(14) . . ?
N1 C11 Fe1 126.15(18) . . ?
C15 C11 Fe1 70.02(14) . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 Fe1 70.36(15) . . ?
C11 C12 Fe1 69.35(14) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 125.5 . . ?
C14 C13 C12 108.1(3) . . ?
C14 C13 Fe1 70.20(16) . . ?
C12 C13 Fe1 68.91(15) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Fe1 C13 H13 126.5 . . ?
C15 C14 C13 109.1(2) . . ?
C15 C14 Fe1 69.36(16) . . ?
C13 C14 Fe1 69.39(16) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Fe1 C14 H14 127.4 . . ?
C14 C15 C11 106.9(2) . . ?
C14 C15 Fe1 70.46(16) . . ?
C11 C15 Fe1 68.73(14) . . ?
C14 C15 H15 126.6 . . ?
C11 C15 H15 126.6 . . ?
Fe1 C15 H15 125.8 . . ?
C20 C16 C17 108.1(3) . . ?
C20 C16 Fe1 70.08(16) . . ?
C17 C16 Fe1 69.90(18) . . ?
C20 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 125.7 . . ?
C18 C17 C16 107.9(3) . . ?
C18 C17 Fe1 69.75(17) . . ?
C16 C17 Fe1 69.58(16) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 126.2 . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 Fe1 69.82(17) . . ?
C19 C18 Fe1 70.03(16) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 125.7 . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 Fe1 69.74(16) . . ?
C18 C19 Fe1 69.55(16) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.3 . . ?
C16 C20 C19 107.9(3) . . ?
C16 C20 Fe1 69.51(16) . . ?
C19 C20 Fe1 69.91(16) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe1 C20 H20 126.1 . . ?
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 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 123.2(2) . . ?
C32 C31 P1 117.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 119.0(3) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42 C37 C38 119.3(2) . . ?
C42 C37 P1 119.9(2) . . ?
C38 C37 P1 120.7(2) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 C43 C44 118.9(2) . . ?
C48 C43 P1 122.1(2) . . ?
C44 C43 P1 118.8(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.8(3) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
F4 B1 F1 107.7(3) . . ?
F4 B1 F2 110.2(3) . . ?
F1 B1 F2 110.6(3) . . ?
F4 B1 F3 110.4(3) . . ?
F1 B1 F3 109.6(3) . . ?
F2 B1 F3 108.4(3) . . ?
Cl2S C1S Cl1S 110.2(2) . . ?
Cl2S C1S Cl3S 110.9(2) . . ?
Cl1S C1S Cl3S 108.6(2) . . ?
Cl2S C1S H1S 109.1 . . ?
Cl1S C1S H1S 109.1 . . ?
Cl3S C1S H1S 109.1 . . ?
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 1.978(2) . ?
Pd1 N2 2.187(2) . ?
Pd1 P1 2.2727(7) . ?
Pd1 Cl1 2.3634(6) . ?
Fe1 C11 2.028(3) . ?
Fe1 C12 2.030(3) . ?
Fe1 C16 2.044(3) . ?
Fe1 C15 2.045(3) . ?
Fe1 C18 2.047(3) . ?
Fe1 C17 2.048(3) . ?
Fe1 C13 2.049(3) . ?
Fe1 C20 2.051(3) . ?
Fe1 C19 2.053(3) . ?
Fe1 C14 2.060(3) . ?
P1 C43 1.820(3) . ?
P1 C37 1.821(3) . ?
P1 C31 1.823(3) . ?
N1 C1 1.298(3) . ?
N1 C11 1.431(3) . ?
N1 C21 1.490(3) . ?
N2 C10 1.481(3) . ?
N2 C9 1.487(3) . ?
N2 C8 1.490(3) . ?
C1 C2 1.479(4) . ?
C2 C7 1.387(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.513(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.426(4) . ?
C11 C15 1.435(4) . ?
C12 C13 1.419(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.414(4) . ?
C16 C17 1.417(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C36 1.386(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.393(4) . ?
C37 C38 1.396(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.393(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F4 1.377(4) . ?
B1 F1 1.383(4) . ?
B1 F2 1.384(4) . ?
B1 F3 1.391(4) . ?
C1S Cl2S 1.746(4) . ?
C1S Cl1S 1.747(4) . ?
C1S Cl3S 1.751(4) . ?
C1S H1S 1.0000 . ?
