#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706945.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_7706945
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         'C35 H34 Fe O P2 Pd'
_chemical_formula_sum            'C35 H34 Fe O P2 Pd'
_chemical_formula_weight         694.81
_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   geom
_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                97.438(3)
_cell_angle_beta                 99.402(3)
_cell_angle_gamma                111.776(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2842(5)
_cell_length_b                   10.2936(6)
_cell_length_c                   15.9676(12)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.71
_cell_volume                     1514.96(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'PLATON (Spek, 2020)'
_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 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69746
_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         27.521
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0283
_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)+(0.0200P)²+1.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             6966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv431
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_original_cell_volume        1514.95(16)
_cod_database_code               7706945
_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   0.821
_shelx_estimated_absorpt_t_max   0.942
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 0.43131(2) 0.62872(2) 0.28852(2) 0.03915(6) Uani 1 1 d . . . . .
Fe1 Fe 0.68892(3) 0.62397(3) 0.15993(2) 0.03089(7) Uani 1 1 d . . . . .
P1 P 0.64250(5) 0.78123(7) 0.37925(4) 0.03641(13) Uani 1 1 d . . . . .
O1 O 0.91127(16) 0.7770(2) 0.38869(13) 0.0579(5) Uani 1 1 d . . . . .
C1 C 0.7153(2) 0.5922(3) 0.28250(15) 0.0374(5) Uani 1 1 d . . . . .
C2 C 0.5620(2) 0.5415(3) 0.24359(14) 0.0347(5) Uani 1 1 d . . . . .
C3 C 0.5340(2) 0.4330(2) 0.17091(15) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.442375 0.379123 0.132895 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6636(2) 0.4159(2) 0.16271(16) 0.0378(5) Uani 1 1 d . . . . .
H4 H 0.672324 0.349639 0.119034 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7767(2) 0.5155(3) 0.23144(16) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.874915 0.528878 0.241716 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7983(3) 0.8369(3) 0.16217(17) 0.0452(6) Uani 1 1 d . . . . .
H6 H 0.855946 0.908543 0.212246 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6484(3) 0.7944(3) 0.12890(18) 0.0462(6) Uani 1 1 d . . . . .
H7 H 0.588481 0.833108 0.152689 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6043(2) 0.6851(3) 0.05471(16) 0.0387(5) Uani 1 1 d . . . . .
H8 H 0.509298 0.636797 0.019858 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7268(2) 0.6594(2) 0.04080(15) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.728118 0.591294 -0.004935 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8463(2) 0.7537(2) 0.10745(15) 0.0381(5) Uani 1 1 d . . . . .
H10 H 0.942079 0.760026 0.114254 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7844(2) 0.7179(3) 0.35082(15) 0.0423(5) Uani 1 1 d . . . . .
C12 C 0.6648(4) 0.7824(4) 0.49859(18) 0.0370(6) Uani 0.580(2) 1 d G . P A 1
C13 C 0.7774(3) 0.8854(4) 0.5626(2) 0.0401(11) Uani 0.580(2) 1 d G . P A 1
H13 H 0.846317 0.964384 0.547421 0.048 Uiso 0.580(2) 1 calc R U P A 1
C14 C 0.7891(4) 0.8728(4) 0.6489(2) 0.0443(12) Uani 0.580(2) 1 d G . P A 1
H14 H 0.866009 0.943231 0.692644 0.053 Uiso 0.580(2) 1 calc R U P A 1
C15 C 0.6881(5) 0.7572(5) 0.6711(2) 0.0480(7) Uani 0.580(2) 1 d G . P A 1
H15 H 0.696145 0.748659 0.730078 0.058 Uiso 0.580(2) 1 calc R U P A 1
C16 C 0.5755(4) 0.6542(4) 0.6071(3) 0.0549(16) Uani 0.580(2) 1 d G . P A 1
H16 H 0.506588 0.575238 0.622289 0.066 Uiso 0.580(2) 1 calc R U P A 1
C17 C 0.5639(4) 0.6668(4) 0.5208(3) 0.0483(15) Uani 0.580(2) 1 d G . P A 1
H17 H 0.486894 0.596387 0.477065 0.058 Uiso 0.580(2) 1 calc R U P A 1
C12A C 0.6605(5) 0.7722(6) 0.4892(3) 0.0370(6) Uani 0.420(2) 1 d G . P A 2
C13A C 0.7945(4) 0.8248(6) 0.5463(3) 0.0409(16) Uani 0.420(2) 1 d G . P A 2
H13A H 0.879361 0.867901 0.526185 0.049 Uiso 0.420(2) 1 calc R U P A 2
C14A C 0.8044(4) 0.8143(6) 0.6328(3) 0.0433(16) Uani 0.420(2) 1 d G . P A 2
H14A H 0.895954 0.850203 0.671853 0.052 Uiso 0.420(2) 1 calc R U P A 2
C15A C 0.6802(6) 0.7512(7) 0.6622(3) 0.0480(7) Uani 0.420(2) 1 d G . P A 2
H15A H 0.686956 0.744034 0.721374 0.058 Uiso 0.420(2) 1 calc R U P A 2
C16A C 0.5462(5) 0.6987(6) 0.6051(4) 0.0395(16) Uani 0.420(2) 1 d G . P A 2
H16A H 0.461364 0.655564 0.625226 0.047 Uiso 0.420(2) 1 calc R U P A 2
C17A C 0.5364(4) 0.7092(6) 0.5186(4) 0.0374(16) Uani 0.420(2) 1 d G . P A 2
H17A H 0.444768 0.673261 0.479557 0.045 Uiso 0.420(2) 1 calc R U P A 2
C18 C 0.7101(5) 0.9637(5) 0.3682(3) 0.0362(6) Uani 0.580(2) 1 d G . P A 1
C19 C 0.6120(4) 1.0118(7) 0.3272(3) 0.0434(17) Uani 0.580(2) 1 d G . P A 1
H19 H 0.513566 0.948762 0.306746 0.052 Uiso 0.580(2) 1 calc R U P A 1
C20 C 0.6580(5) 1.1523(8) 0.3160(4) 0.051(2) Uani 0.580(2) 1 d G . P A 1
H20 H 0.590928 1.185199 0.288003 0.061 Uiso 0.580(2) 1 calc R U P A 1
C21 C 0.8020(6) 1.2445(6) 0.3459(4) 0.0508(8) Uani 0.580(2) 1 d G . P A 1
H21 H 0.833415 1.340539 0.338339 0.061 Uiso 0.580(2) 1 calc R U P A 1
C22 C 0.9001(4) 1.1964(5) 0.3870(3) 0.0496(14) Uani 0.580(2) 1 d G . P A 1
H22 H 0.998542 1.259444 0.407417 0.060 Uiso 0.580(2) 1 calc R U P A 1
C23 C 0.8541(4) 1.0559(5) 0.3981(3) 0.0412(12) Uani 0.580(2) 1 d G . P A 1
H23 H 0.921183 1.023007 0.426162 0.049 Uiso 0.580(2) 1 calc R U P A 1
C18A C 0.7077(7) 0.9737(6) 0.3707(4) 0.0362(6) Uani 0.420(2) 1 d G . P A 2
C19A C 0.6302(6) 1.0105(9) 0.3050(4) 0.0312(16) Uani 0.420(2) 1 d G . P A 2
H19A H 0.546740 0.938821 0.266172 0.037 Uiso 0.420(2) 1 calc R U P A 2
C20A C 0.6748(7) 1.1520(10) 0.2960(4) 0.0374(18) Uani 0.420(2) 1 d G . P A 2
H20A H 0.621769 1.177044 0.251123 0.045 Uiso 0.420(2) 1 calc R U P A 2
C21A C 0.7968(8) 1.2568(7) 0.3528(5) 0.0508(8) Uani 0.420(2) 1 d G . P A 2
H21A H 0.827303 1.353483 0.346698 0.061 Uiso 0.420(2) 1 calc R U P A 2
C22A C 0.8744(6) 1.2201(6) 0.4185(4) 0.0470(18) Uani 0.420(2) 1 d G . P A 2
H22A H 0.957810 1.291700 0.457321 0.056 Uiso 0.420(2) 1 calc R U P A 2
C23A C 0.8298(6) 1.0786(7) 0.4275(3) 0.0395(16) Uani 0.420(2) 1 d G . P A 2
H23A H 0.882783 1.053477 0.472371 0.047 Uiso 0.420(2) 1 calc R U P A 2
P2 P 0.27034(15) 0.69555(19) 0.34863(11) 0.0362(3) Uani 0.580(2) 1 d . . P A 1
C24 C 0.1652(6) 0.7539(7) 0.2718(4) 0.0408(12) Uani 0.580(2) 1 d . . P A 1
H24A H 0.228295 0.842440 0.258033 0.061 Uiso 0.580(2) 1 calc R U P A 1
H24B H 0.091067 0.771112 0.297222 0.061 Uiso 0.580(2) 1 calc R U P A 1
H24C H 0.119424 0.679683 0.218683 0.061 Uiso 0.580(2) 1 calc R U P A 1
C25 C 0.1390(7) 0.5498(7) 0.3811(5) 0.0435(14) Uani 0.580(2) 1 d . . P A 1
H25A H 0.089686 0.469187 0.331512 0.065 Uiso 0.580(2) 1 calc R U P A 1
H25B H 0.068602 0.581535 0.401410 0.065 Uiso 0.580(2) 1 calc R U P A 1
H25C H 0.187644 0.519815 0.428129 0.065 Uiso 0.580(2) 1 calc R U P A 1
C26 C 0.3328(4) 0.8368(6) 0.4443(3) 0.0468(11) Uani 0.580(2) 1 d . . P A 1
H26A H 0.396777 0.926045 0.431660 0.070 Uiso 0.580(2) 1 calc R U P A 1
H26B H 0.385332 0.811230 0.491819 0.070 Uiso 0.580(2) 1 calc R U P A 1
H26C H 0.250202 0.849546 0.461141 0.070 Uiso 0.580(2) 1 calc R U P A 1
P2A P 0.2737(2) 0.7294(3) 0.32400(15) 0.0362(3) Uani 0.420(2) 1 d . . P A 2
C24A C 0.1674(8) 0.7698(9) 0.2372(5) 0.0407(17) Uani 0.420(2) 1 d . . P A 2
H24D H 0.230058 0.850755 0.216539 0.061 Uiso 0.420(2) 1 calc R U P A 2
H24E H 0.093794 0.794383 0.258741 0.061 Uiso 0.420(2) 1 calc R U P A 2
H24F H 0.120833 0.686080 0.189277 0.061 Uiso 0.420(2) 1 calc R U P A 2
C25A C 0.1408(9) 0.6003(10) 0.3666(6) 0.0401(18) Uani 0.420(2) 1 d . . P A 2
H25D H 0.067497 0.635806 0.377185 0.060 Uiso 0.420(2) 1 calc R U P A 2
H25E H 0.187849 0.586322 0.421170 0.060 Uiso 0.420(2) 1 calc R U P A 2
H25F H 0.095307 0.509129 0.324503 0.060 Uiso 0.420(2) 1 calc R U P A 2
C26A C 0.3371(6) 0.8915(8) 0.4066(4) 0.0454(14) Uani 0.420(2) 1 d . . P A 2
H26D H 0.405707 0.970681 0.387719 0.068 Uiso 0.420(2) 1 calc R U P A 2
H26E H 0.384421 0.877296 0.461027 0.068 Uiso 0.420(2) 1 calc R U P A 2
H26F H 0.255242 0.914142 0.415830 0.068 Uiso 0.420(2) 1 calc R U P A 2
C31 C 0.2557(2) 0.4850(3) 0.20052(16) 0.0396(5) Uani 1 1 d . . . . .
C32 C 0.1444(2) 0.4034(3) 0.15208(16) 0.0389(5) Uani 1 1 d . . . . .
C33 C 0.0133(2) 0.3042(2) 0.09239(15) 0.0358(5) Uani 1 1 d . . . . .
C34 C -0.0813(2) 0.3520(2) 0.04603(18) 0.0458(6) Uani 1 1 d . . . . .
H34 H -0.060869 0.451365 0.055481 0.055 Uiso 1 1 calc R U . . .
C35 C -0.2045(2) 0.2565(3) -0.0135(2) 0.0513(7) Uani 1 1 d . . . . .
H35 H -0.266246 0.291642 -0.045203 0.062 Uiso 1 1 calc R U . . .
C36 C -0.2395(2) 0.1110(3) -0.02774(19) 0.0472(6) Uani 1 1 d . . . . .
C37 C -0.1465(3) 0.0637(3) 0.01879(19) 0.0488(6) Uani 1 1 d . . . . .
H37 H -0.168465 -0.035875 0.010149 0.059 Uiso 1 1 calc R U . . .
C38 C -0.0229(3) 0.1579(3) 0.07736(17) 0.0446(6) Uani 1 1 d . . . . .
H38 H 0.038983 0.121960 0.108155 0.053 Uiso 1 1 calc R U . . .
C39 C -0.3742(3) 0.0053(3) -0.0925(3) 0.0716(10) Uani 1 1 d . . . . .
H39A H -0.407908 0.055164 -0.133665 0.107 Uiso 1 1 calc R U . . .
H39B H -0.449145 -0.037965 -0.061723 0.107 Uiso 1 1 calc R U . . .
H39C H -0.352541 -0.069556 -0.124018 0.107 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'
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
C31 Pd1 C2 92.20(9) . . ?
C31 Pd1 P1 173.87(7) . . ?
C2 Pd1 P1 81.78(6) . . ?
C31 Pd1 P2 85.23(8) . . ?
C2 Pd1 P2 170.91(7) . . ?
P1 Pd1 P2 100.89(4) . . ?
C31 Pd1 P2A 83.97(9) . . ?
C2 Pd1 P2A 173.69(8) . . ?
P1 Pd1 P2A 101.93(6) . . ?
C1 Fe1 C5 41.56(10) . . ?
C1 Fe1 C8 156.35(9) . . ?
C5 Fe1 C8 160.46(11) . . ?
C1 Fe1 C7 122.07(11) . . ?
C5 Fe1 C7 157.70(11) . . ?
C8 Fe1 C7 40.17(10) . . ?
C1 Fe1 C6 108.92(10) . . ?
C5 Fe1 C6 121.85(10) . . ?
C8 Fe1 C6 67.95(10) . . ?
C7 Fe1 C6 40.57(10) . . ?
C1 Fe1 C9 161.92(8) . . ?
C5 Fe1 C9 123.69(9) . . ?
C8 Fe1 C9 40.69(8) . . ?
C7 Fe1 C9 67.95(9) . . ?
C6 Fe1 C9 67.89(10) . . ?
C1 Fe1 C10 125.84(9) . . ?
C5 Fe1 C10 107.60(9) . . ?
C8 Fe1 C10 67.96(8) . . ?
C7 Fe1 C10 67.88(9) . . ?
C6 Fe1 C10 40.28(10) . . ?
C9 Fe1 C10 40.28(9) . . ?
C1 Fe1 C2 41.91(7) . . ?
C5 Fe1 C2 70.38(8) . . ?
C8 Fe1 C2 119.49(8) . . ?
C7 Fe1 C2 107.38(9) . . ?
C6 Fe1 C2 125.87(10) . . ?
C9 Fe1 C2 154.52(8) . . ?
C10 Fe1 C2 163.34(10) . . ?
C1 Fe1 C4 68.51(10) . . ?
C5 Fe1 C4 40.57(9) . . ?
C8 Fe1 C4 123.99(10) . . ?
C7 Fe1 C4 160.78(10) . . ?
C6 Fe1 C4 156.57(9) . . ?
C9 Fe1 C4 106.93(10) . . ?
C10 Fe1 C4 121.03(9) . . ?
C2 Fe1 C4 68.81(9) . . ?
C1 Fe1 C3 67.99(9) . . ?
C5 Fe1 C3 68.44(8) . . ?
C8 Fe1 C3 107.36(9) . . ?
C7 Fe1 C3 124.80(9) . . ?
C6 Fe1 C3 162.05(10) . . ?
C9 Fe1 C3 120.67(9) . . ?
C10 Fe1 C3 155.86(10) . . ?
C2 Fe1 C3 39.96(9) . . ?
C4 Fe1 C3 40.47(8) . . ?
C12A P1 C18A 108.7(3) . . ?
C18 P1 C12 107.12(19) . . ?
C12A P1 C11 100.97(17) . . ?
C18 P1 C11 103.43(17) . . ?
C18A P1 C11 105.9(2) . . ?
C12 P1 C11 102.38(13) . . ?
C12A P1 Pd1 116.31(19) . . ?
C18 P1 Pd1 117.43(17) . . ?
C18A P1 Pd1 117.0(2) . . ?
C12 P1 Pd1 118.22(12) . . ?
C11 P1 Pd1 106.11(8) . . ?
C5 C1 C11 130.01(19) . . ?
C5 C1 C2 109.0(2) . . ?
C11 C1 C2 120.0(2) . . ?
C5 C1 Fe1 69.57(12) . . ?
C11 C1 Fe1 116.67(16) . . ?
C2 C1 Fe1 70.67(11) . . ?
C3 C2 C1 105.53(19) . . ?
C3 C2 Pd1 131.01(14) . . ?
C1 C2 Pd1 123.37(18) . . ?
C3 C2 Fe1 70.38(11) . . ?
C1 C2 Fe1 67.42(11) . . ?
Pd1 C2 Fe1 123.64(11) . . ?
C2 C3 C4 110.26(19) . . ?
C2 C3 Fe1 69.67(12) . . ?
C4 C3 Fe1 69.60(11) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
Fe1 C3 H3 127.5 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 68.20(13) . . ?
C3 C4 Fe1 69.92(12) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 127.4 . . ?
C4 C5 C1 107.32(18) . . ?
C4 C5 Fe1 71.23(12) . . ?
C1 C5 Fe1 68.87(12) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 125.1 . . ?
C10 C6 C7 107.9(2) . . ?
C10 C6 Fe1 70.09(13) . . ?
C7 C6 Fe1 69.60(13) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 125.8 . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe1 69.75(13) . . ?
C6 C7 Fe1 69.84(13) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 Fe1 70.09(13) . . ?
C9 C8 Fe1 70.04(12) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.6 . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 Fe1 69.99(12) . . ?
C8 C9 Fe1 69.28(12) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.1 . . ?
C6 C10 C9 108.2(2) . . ?
C6 C10 Fe1 69.63(12) . . ?
C9 C10 Fe1 69.73(11) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 C1 128.6(2) . . ?
O1 C11 P1 122.8(2) . . ?
C1 C11 P1 108.56(14) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 124.2(2) . . ?
C17 C12 P1 115.7(2) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A P1 121.7(3) . . ?
C17A C12A P1 118.3(3) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 117.2(3) . . ?
C23 C18 P1 122.8(3) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A P1 118.0(4) . . ?
C23A C18A P1 122.0(4) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C18A C23A H23A 120.0 . . ?
C26 P2 C24 103.1(3) . . ?
C26 P2 C25 102.1(3) . . ?
C24 P2 C25 104.8(3) . . ?
C26 P2 Pd1 120.63(15) . . ?
C24 P2 Pd1 111.69(19) . . ?
C25 P2 Pd1 112.8(2) . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24A P2A C25A 104.0(4) . . ?
C24A P2A C26A 101.6(4) . . ?
C25A P2A C26A 103.0(4) . . ?
C24A P2A Pd1 118.0(3) . . ?
C25A P2A Pd1 107.4(3) . . ?
C26A P2A Pd1 120.8(2) . . ?
P2A C24A H24D 109.5 . . ?
P2A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
P2A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
P2A C25A H25D 109.5 . . ?
P2A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
P2A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
P2A C26A H26D 109.5 . . ?
P2A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
P2A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C32 C31 Pd1 174.5(2) . . ?
C31 C32 C33 178.3(3) . . ?
C38 C33 C34 117.3(2) . . ?
C38 C33 C32 121.5(2) . . ?
C34 C33 C32 121.1(2) . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 117.8(2) . . ?
C35 C36 C39 121.8(2) . . ?
C37 C36 C39 120.4(2) . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C33 121.4(2) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 C31 2.019(2) . ?
Pd1 C2 2.042(2) . ?
Pd1 P1 2.2658(6) . ?
Pd1 P2 2.3082(16) . ?
Pd1 P2A 2.328(2) . ?
Fe1 C1 2.017(2) . ?
Fe1 C5 2.027(2) . ?
Fe1 C8 2.044(2) . ?
Fe1 C7 2.049(2) . ?
Fe1 C6 2.052(2) . ?
Fe1 C9 2.054(2) . ?
Fe1 C10 2.058(2) . ?
Fe1 C2 2.0617(19) . ?
Fe1 C4 2.067(2) . ?
Fe1 C3 2.071(2) . ?
P1 C12A 1.753(4) . ?
P1 C18 1.788(5) . ?
P1 C18A 1.873(6) . ?
P1 C12 1.880(3) . ?
P1 C11 1.899(2) . ?
O1 C11 1.223(3) . ?
C1 C5 1.435(3) . ?
C1 C11 1.439(4) . ?
C1 C2 1.459(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.431(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.415(4) . ?
C6 C7 1.421(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
P2 C26 1.808(5) . ?
P2 C24 1.809(5) . ?
P2 C25 1.809(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P2A C24A 1.811(7) . ?
P2A C25A 1.813(8) . ?
P2A C26A 1.814(7) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C31 C32 1.201(3) . ?
C32 C33 1.441(3) . ?
C33 C38 1.388(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(4) . ?
C36 C39 1.514(3) . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
