#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706939.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_7706939
loop_
_publ_author_name
'Vosáhlo, Petr'
'Schulz, Jiří'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Cyclopalladation of a ferrocene acylphosphine and the reactivity of the
 C-H activated products.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6232
_journal_page_last               6244
_journal_paper_doi               10.1039/d1dt00668a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C41 H51 Cl Fe O P2 Pd'
_chemical_formula_sum            'C41 H51 Cl Fe O P2 Pd'
_chemical_formula_weight         819.45
_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
;
2021-02-17 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.020(2)
_cell_angle_beta                 96.468(2)
_cell_angle_gamma                103.875(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4131(5)
_cell_length_b                   13.2889(6)
_cell_length_c                   13.9654(6)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.67
_cell_volume                     1836.19(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_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 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35664
_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         27.528
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0203P)²+1.4073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7547
_reflns_number_total             8469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv242
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_database_code               7706939
_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   0.822
_shelx_estimated_absorpt_t_max   0.900
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 0.69914(2) 0.73910(2) 0.28782(2) 0.01092(4) Uani 1 1 d . . . . .
Fe1 Fe 0.90350(2) 0.90632(2) 0.15103(2) 0.01260(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53093(4) 0.73613(4) 0.38888(3) 0.02347(10) Uani 1 1 d . . . . .
O1 O 0.57887(12) 0.76903(9) -0.02321(8) 0.0188(2) Uani 1 1 d . . . . .
P1 P 0.54870(4) 0.76889(3) 0.17121(3) 0.01175(8) Uani 1 1 d . . . . .
P2 P 0.82897(4) 0.66189(3) 0.39056(3) 0.01114(8) Uani 1 1 d . . . . .
C1 C 0.77155(16) 0.76798(12) 0.08675(11) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.82308(15) 0.75948(12) 0.18571(11) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.96444(16) 0.77855(13) 0.18678(12) 0.0155(3) Uani 1 1 d . . . . .
H3 H 1.031201 0.783894 0.243120 0.019 Uiso 1 1 d R U . . .
C4 C 0.99785(16) 0.79780(13) 0.09325(12) 0.0159(3) Uani 1 1 d . . . . .
H4 H 1.085302 0.812128 0.076016 0.019 Uiso 1 1 calc R U . . .
C5 C 0.87840(16) 0.79189(12) 0.03069(12) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.870703 0.801851 -0.035560 0.018 Uiso 1 1 calc R U . . .
C6 C 0.81476(17) 1.03019(13) 0.16689(13) 0.0195(3) Uani 1 1 d . . . . .
H6 H 0.722934 1.026876 0.148782 0.023 Uiso 1 1 calc R U . . .
C7 C 0.87472(18) 1.01704(13) 0.25914(13) 0.0214(4) Uani 1 1 d . . . . .
H7 H 0.830017 1.002886 0.313350 0.026 Uiso 1 1 calc R U . . .
C8 C 1.01334(18) 1.02875(14) 0.25613(13) 0.0216(4) Uani 1 1 d . . . . .
H8 H 1.077600 1.024095 0.308164 0.026 Uiso 1 1 calc R U . . .
C9 C 1.03934(17) 1.04866(13) 0.16182(13) 0.0195(3) Uani 1 1 d . . . . .
H9 H 1.123806 1.059640 0.139696 0.023 Uiso 1 1 calc R U . . .
C10 C 0.91575(17) 1.04918(13) 0.10632(13) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.903255 1.060253 0.040538 0.022 Uiso 1 1 calc R U . . .
C11 C 0.63400(16) 0.76960(12) 0.05895(12) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.40291(15) 0.65808(12) 0.13166(11) 0.0134(3) Uani 1 1 d . . . . .
C13 C 0.42560(17) 0.56003(13) 0.10218(12) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.514666 0.553562 0.103637 0.021 Uiso 1 1 calc R U . . .
C14 C 0.31918(18) 0.47217(14) 0.07082(13) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.335200 0.405468 0.051095 0.025 Uiso 1 1 calc R U . . .
C15 C 0.18852(18) 0.48143(14) 0.06816(13) 0.0221(4) Uani 1 1 d . . . . .
H15 H 0.115266 0.421362 0.045447 0.027 Uiso 1 1 calc R U . . .
C16 C 0.16567(17) 0.57818(14) 0.09862(14) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.076508 0.584323 0.097530 0.027 Uiso 1 1 calc R U . . .
C17 C 0.27238(16) 0.66659(14) 0.13085(13) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.256098 0.732816 0.152323 0.023 Uiso 1 1 calc R U . . .
C18 C 0.48700(15) 0.88572(12) 0.17815(12) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.50728(16) 0.95488(14) 0.26631(12) 0.0180(3) Uani 1 1 d . . . . .
H19 H 0.545903 0.937809 0.324829 0.022 Uiso 1 1 calc R U . . .
C20 C 0.47061(18) 1.04938(14) 0.26832(13) 0.0220(4) Uani 1 1 d . . . . .
H20 H 0.483145 1.096387 0.328460 0.026 Uiso 1 1 calc R U . . .
C21 C 0.41587(17) 1.07473(13) 0.18259(13) 0.0188(3) Uani 1 1 d . . . . .
H21 H 0.394186 1.140331 0.183740 0.023 Uiso 1 1 calc R U . . .
C22 C 0.39268(16) 1.00479(13) 0.09525(13) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.352956 1.021758 0.037063 0.021 Uiso 1 1 calc R U . . .
C23 C 0.42727(16) 0.91017(13) 0.09254(12) 0.0162(3) Uani 1 1 d . . . . .
H23 H 0.410488 0.861991 0.032724 0.019 Uiso 1 1 calc R U . . .
C24 C 1.00998(15) 0.72704(12) 0.41996(11) 0.0131(3) Uani 1 1 d . . . . .
H24 H 1.039922 0.708857 0.357602 0.016 Uiso 1 1 d R U . . .
C25 C 1.09409(16) 0.68605(14) 0.49544(12) 0.0173(3) Uani 1 1 d . . . . .
H25A H 1.073826 0.706933 0.561772 0.021 Uiso 1 1 calc R U . . .
H25B H 1.072385 0.608262 0.480604 0.021 Uiso 1 1 calc R U . . .
C26 C 1.24274(16) 0.73271(15) 0.49155(13) 0.0210(4) Uani 1 1 d . . . . .
H26A H 1.297732 0.707466 0.540739 0.025 Uiso 1 1 calc R U . . .
H26B H 1.263138 0.708007 0.426162 0.025 Uiso 1 1 calc R U . . .
C27 C 1.27944(17) 0.85247(15) 0.51150(13) 0.0235(4) Uani 1 1 d . . . . .
H27A H 1.374239 0.879651 0.503806 0.028 Uiso 1 1 calc R U . . .
H27B H 1.269971 0.877183 0.579929 0.028 Uiso 1 1 calc R U . . .
C28 C 1.19129(17) 0.89654(14) 0.44255(14) 0.0229(4) Uani 1 1 d . . . . .
H28A H 1.211902 0.882044 0.375295 0.028 Uiso 1 1 calc R U . . .
H28B H 1.211650 0.973811 0.462708 0.028 Uiso 1 1 calc R U . . .
C29 C 1.04187(16) 0.84790(13) 0.44292(13) 0.0176(3) Uani 1 1 d . . . . .
H29A H 0.987729 0.873392 0.393396 0.021 Uiso 1 1 calc R U . . .
H29B H 1.018212 0.870026 0.507854 0.021 Uiso 1 1 calc R U . . .
C30 C 0.81724(15) 0.52533(12) 0.33159(11) 0.0134(3) Uani 1 1 d . . . . .
H30 H 0.857735 0.489944 0.381245 0.016 Uiso 1 1 calc R U . . .
C31 C 0.66869(17) 0.46516(13) 0.30112(13) 0.0197(3) Uani 1 1 d . . . . .
H31A H 0.624159 0.463588 0.360103 0.024 Uiso 1 1 calc R U . . .
H31B H 0.624621 0.503263 0.257072 0.024 Uiso 1 1 calc R U . . .
C32 C 0.65030(19) 0.35254(14) 0.24927(14) 0.0256(4) Uani 1 1 d . . . . .
H32A H 0.682112 0.311286 0.296297 0.031 Uiso 1 1 calc R U . . .
H32B H 0.553889 0.319728 0.226120 0.031 Uiso 1 1 calc R U . . .
C33 C 0.72654(19) 0.34869(15) 0.16262(14) 0.0265(4) Uani 1 1 d . . . . .
H33A H 0.717708 0.274467 0.133886 0.032 Uiso 1 1 calc R U . . .
H33B H 0.687685 0.382439 0.111782 0.032 Uiso 1 1 calc R U . . .
C34 C 0.87369(19) 0.40509(15) 0.19452(14) 0.0256(4) Uani 1 1 d . . . . .
H34A H 0.920836 0.404000 0.136806 0.031 Uiso 1 1 calc R U . . .
H34B H 0.914180 0.367567 0.241142 0.031 Uiso 1 1 calc R U . . .
C35 C 0.89182(18) 0.51943(14) 0.24318(13) 0.0211(4) Uani 1 1 d . . . . .
H35A H 0.857695 0.558414 0.194942 0.025 Uiso 1 1 calc R U . . .
H35B H 0.988305 0.553407 0.264679 0.025 Uiso 1 1 calc R U . . .
C36 C 0.75873(16) 0.64591(13) 0.50515(11) 0.0140(3) Uani 1 1 d . . . . .
H36 H 0.659424 0.623052 0.485238 0.017 Uiso 1 1 calc R U . . .
C37 C 0.78668(17) 0.75211(13) 0.57310(12) 0.0171(3) Uani 1 1 d . . . . .
H37A H 0.883210 0.776792 0.599767 0.021 Uiso 1 1 calc R U . . .
H37B H 0.762965 0.804810 0.535709 0.021 Uiso 1 1 calc R U . . .
C38 C 0.70493(18) 0.74148(15) 0.65697(13) 0.0234(4) Uani 1 1 d . . . . .
H38A H 0.725073 0.810195 0.701128 0.028 Uiso 1 1 calc R U . . .
H38B H 0.608362 0.721210 0.630315 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7366(2) 0.65916(17) 0.71462(14) 0.0290(4) Uani 1 1 d . . . . .
H39A H 0.678929 0.651139 0.766238 0.035 Uiso 1 1 calc R U . . .
H39B H 0.830974 0.683081 0.746909 0.035 Uiso 1 1 calc R U . . .
C40 C 0.7142(2) 0.55333(16) 0.64857(14) 0.0263(4) Uani 1 1 d . . . . .
H40A H 0.617642 0.525110 0.623157 0.032 Uiso 1 1 calc R U . . .
H40B H 0.742289 0.503157 0.687262 0.032 Uiso 1 1 calc R U . . .
C41 C 0.79314(17) 0.56253(14) 0.56227(12) 0.0188(3) Uani 1 1 d . . . . .
H41A H 0.770978 0.493627 0.518182 0.023 Uiso 1 1 calc R U . . .
H41B H 0.890295 0.582393 0.586970 0.023 Uiso 1 1 calc R U . . .
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'
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'
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
C2 Pd1 P1 83.63(4) . . ?
C2 Pd1 P2 97.17(4) . . ?
P1 Pd1 P2 165.028(15) . . ?
C2 Pd1 Cl1 168.16(4) . . ?
P1 Pd1 Cl1 85.498(15) . . ?
P2 Pd1 Cl1 94.544(15) . . ?
C1 Fe1 C8 160.78(7) . . ?
C1 Fe1 C9 158.49(7) . . ?
C8 Fe1 C9 40.68(7) . . ?
C1 Fe1 C5 41.06(6) . . ?
C8 Fe1 C5 154.14(7) . . ?
C9 Fe1 C5 120.30(7) . . ?
C1 Fe1 C3 67.76(6) . . ?
C8 Fe1 C3 104.09(7) . . ?
C9 Fe1 C3 120.56(7) . . ?
C5 Fe1 C3 68.47(7) . . ?
C1 Fe1 C7 127.14(7) . . ?
C8 Fe1 C7 40.55(7) . . ?
C9 Fe1 C7 68.27(7) . . ?
C5 Fe1 C7 164.43(7) . . ?
C3 Fe1 C7 120.09(7) . . ?
C1 Fe1 C4 67.91(6) . . ?
C8 Fe1 C4 118.04(7) . . ?
C9 Fe1 C4 104.59(7) . . ?
C5 Fe1 C4 40.35(6) . . ?
C3 Fe1 C4 40.73(6) . . ?
C7 Fe1 C4 154.29(7) . . ?
C1 Fe1 C10 125.50(7) . . ?
C8 Fe1 C10 68.24(7) . . ?
C9 Fe1 C10 40.68(7) . . ?
C5 Fe1 C10 109.17(7) . . ?
C3 Fe1 C10 158.44(7) . . ?
C7 Fe1 C10 67.96(7) . . ?
C4 Fe1 C10 123.58(7) . . ?
C1 Fe1 C6 112.61(7) . . ?
C8 Fe1 C6 67.88(7) . . ?
C9 Fe1 C6 67.99(7) . . ?
C5 Fe1 C6 127.83(7) . . ?
C3 Fe1 C6 157.35(7) . . ?
C7 Fe1 C6 40.23(7) . . ?
C4 Fe1 C6 161.86(7) . . ?
C10 Fe1 C6 40.23(7) . . ?
C1 Fe1 C2 41.46(6) . . ?
C8 Fe1 C2 121.14(7) . . ?
C9 Fe1 C2 156.87(7) . . ?
C5 Fe1 C2 70.16(6) . . ?
C3 Fe1 C2 40.52(6) . . ?
C7 Fe1 C2 107.21(7) . . ?
C4 Fe1 C2 69.18(6) . . ?
C10 Fe1 C2 160.64(6) . . ?
C6 Fe1 C2 124.12(6) . . ?
C18 P1 C12 106.07(7) . . ?
C18 P1 C11 103.89(7) . . ?
C12 P1 C11 102.03(7) . . ?
C18 P1 Pd1 124.87(5) . . ?
C12 P1 Pd1 112.92(5) . . ?
C11 P1 Pd1 104.31(5) . . ?
C24 P2 C36 109.55(7) . . ?
C24 P2 C30 105.39(7) . . ?
C36 P2 C30 104.04(7) . . ?
C24 P2 Pd1 116.55(5) . . ?
C36 P2 Pd1 110.91(5) . . ?
C30 P2 Pd1 109.53(5) . . ?
C5 C1 C11 126.69(14) . . ?
C5 C1 C2 110.56(13) . . ?
C11 C1 C2 121.91(14) . . ?
C5 C1 Fe1 70.20(9) . . ?
C11 C1 Fe1 117.37(11) . . ?
C2 C1 Fe1 70.98(9) . . ?
C3 C2 C1 104.20(13) . . ?
C3 C2 Pd1 135.07(12) . . ?
C1 C2 Pd1 120.46(11) . . ?
C3 C2 Fe1 68.85(9) . . ?
C1 C2 Fe1 67.56(9) . . ?
Pd1 C2 Fe1 122.27(8) . . ?
C4 C3 C2 110.23(14) . . ?
C4 C3 Fe1 69.75(9) . . ?
C2 C3 Fe1 70.63(9) . . ?
C4 C3 H3 123.1 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 122.5 . . ?
C5 C4 C3 108.40(14) . . ?
C5 C4 Fe1 69.58(9) . . ?
C3 C4 Fe1 69.52(9) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 106.60(14) . . ?
C4 C5 Fe1 70.07(9) . . ?
C1 C5 Fe1 68.75(9) . . ?
C4 C5 H5 126.7 . . ?
C1 C5 H5 126.7 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 108.21(15) . . ?
C7 C6 Fe1 69.34(10) . . ?
C10 C6 Fe1 69.48(10) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.9 . . ?
C6 C7 C8 107.96(15) . . ?
C6 C7 Fe1 70.43(10) . . ?
C8 C7 Fe1 69.22(10) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.22(16) . . ?
C7 C8 Fe1 70.23(10) . . ?
C9 C8 Fe1 69.83(10) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.6 . . ?
C8 C9 C10 107.72(15) . . ?
C8 C9 Fe1 69.49(10) . . ?
C10 C9 Fe1 70.14(9) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 125.8 . . ?
C6 C10 C9 107.88(15) . . ?
C6 C10 Fe1 70.29(10) . . ?
C9 C10 Fe1 69.18(10) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.0 . . ?
O1 C11 C1 126.86(15) . . ?
O1 C11 P1 124.47(12) . . ?
C1 C11 P1 108.65(11) . . ?
C17 C12 C13 119.48(15) . . ?
C17 C12 P1 123.31(13) . . ?
C13 C12 P1 117.20(12) . . ?
C14 C13 C12 120.35(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.99(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.83(16) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.37(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.97(16) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C23 119.92(15) . . ?
C19 C18 P1 120.53(12) . . ?
C23 C18 P1 119.39(12) . . ?
C18 C19 C20 119.68(15) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.04(16) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.27(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.18(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 119.84(15) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C25 C24 C29 110.38(13) . . ?
C25 C24 P2 117.65(11) . . ?
C29 C24 P2 113.60(11) . . ?
C25 C24 H24 105.6 . . ?
C29 C24 H24 106.9 . . ?
P2 C24 H24 101.4 . . ?
C26 C25 C24 108.81(13) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C25 111.55(14) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.02(14) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 111.67(15) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C24 110.26(14) . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C35 C30 C31 110.13(13) . . ?
C35 C30 P2 113.48(11) . . ?
C31 C30 P2 109.29(11) . . ?
C35 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
P2 C30 H30 107.9 . . ?
C32 C31 C30 112.59(14) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.84(15) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 110.60(15) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 111.29(15) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C30 111.32(14) . . ?
C34 C35 H35A 109.4 . . ?
C30 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C30 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C41 110.42(13) . . ?
C37 C36 P2 110.82(11) . . ?
C41 C36 P2 118.22(11) . . ?
C37 C36 H36 105.4 . . ?
C41 C36 H36 105.4 . . ?
P2 C36 H36 105.4 . . ?
C38 C37 C36 110.10(14) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 111.03(15) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 111.33(15) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C41 111.73(16) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C36 110.31(14) . . ?
C40 C41 H41A 109.6 . . ?
C36 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C36 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
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 C2 2.0316(15) . ?
Pd1 P1 2.2727(4) . ?
Pd1 P2 2.3617(4) . ?
Pd1 Cl1 2.3665(4) . ?
Fe1 C1 2.0307(16) . ?
Fe1 C8 2.0427(17) . ?
Fe1 C9 2.0471(17) . ?
Fe1 C5 2.0500(16) . ?
Fe1 C3 2.0534(16) . ?
Fe1 C7 2.0561(17) . ?
Fe1 C4 2.0565(16) . ?
Fe1 C10 2.0598(17) . ?
Fe1 C6 2.0704(17) . ?
Fe1 C2 2.0772(15) . ?
O1 C11 1.222(2) . ?
P1 C18 1.8120(16) . ?
P1 C12 1.8138(16) . ?
P1 C11 1.8870(16) . ?
P2 C24 1.8479(16) . ?
P2 C36 1.8508(16) . ?
P2 C30 1.8549(16) . ?
C1 C5 1.431(2) . ?
C1 C11 1.447(2) . ?
C1 C2 1.455(2) . ?
C2 C3 1.431(2) . ?
C3 C4 1.430(2) . ?
C3 H3 0.9720 . ?
C4 C5 1.416(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.419(3) . ?
C6 C10 1.420(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.390(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C23 1.400(2) . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.535(2) . ?
C24 C29 1.539(2) . ?
C24 H24 0.9760 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.536(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.534(2) . ?
C30 C31 1.542(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.526(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.531(2) . ?
C36 C41 1.538(2) . ?
C36 H36 1.0000 . ?
C37 C38 1.526(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.536(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
