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#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706930.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_7706930
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         'C26 H27 Cl Fe O P2 Pd, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C28 H31 Cl Fe O2 P2 Pd'
_chemical_formula_weight         659.17
_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
;
2021-03-19 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                111.318(2)
_cell_angle_beta                 111.032(2)
_cell_angle_gamma                94.681(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7769(5)
_cell_length_b                   12.7459(7)
_cell_length_c                   12.9436(7)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.01
_cell_volume                     1360.15(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24431
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0169(6)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0185
_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)+(0.0203P)²+0.8994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5896
_reflns_number_total             6246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv299
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_database_code               7706930
_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   0.591
_shelx_estimated_absorpt_t_max   0.782
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 0.03587(2) 0.55582(2) 0.23622(2) 0.01218(5) Uani 1 1 d . . . . .
Fe1 Fe 0.39557(2) 0.70705(2) 0.50511(2) 0.01605(6) Uani 1 1 d . . . . .
Cl1 Cl 0.10702(4) 0.38564(3) 0.14292(3) 0.02030(8) Uani 1 1 d . . . . .
P1 P -0.00228(4) 0.72617(3) 0.33418(3) 0.01323(8) Uani 1 1 d . . . . .
P2 P -0.21444(4) 0.44638(3) 0.12568(3) 0.01642(8) Uani 1 1 d . . . . .
O1 O 0.19474(13) 0.94252(10) 0.44443(11) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.29794(17) 0.77642(13) 0.38622(14) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.25452(16) 0.65099(13) 0.32220(13) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.39196(17) 0.61565(14) 0.33507(14) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.399849 0.537728 0.302043 0.022 Uiso 1 1 calc R U . . .
C4 C 0.51636(17) 0.71608(15) 0.40565(15) 0.0219(3) Uani 1 1 d . . . . .
H4 H 0.619858 0.715606 0.426728 0.026 Uiso 1 1 calc R U . . .
C5 C 0.45974(17) 0.81653(14) 0.43901(15) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.517309 0.894703 0.486712 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3354(2) 0.76341(16) 0.64899(15) 0.0282(4) Uani 1 1 d . . . . .
H6 H 0.274570 0.817033 0.661760 0.034 Uiso 1 1 calc R U . . .
C7 C 0.28260(18) 0.64096(15) 0.58232(15) 0.0212(3) Uani 1 1 d . . . . .
H7 H 0.180076 0.598330 0.542708 0.025 Uiso 1 1 calc R U . . .
C8 C 0.40951(18) 0.59315(16) 0.58502(15) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.406783 0.513147 0.547559 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5408(2) 0.68606(18) 0.65354(16) 0.0319(4) Uani 1 1 d . . . . .
H9 H 0.641823 0.679414 0.670250 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4944(2) 0.79127(18) 0.69295(16) 0.0364(4) Uani 1 1 d . . . . .
H10 H 0.559312 0.867095 0.740579 0.044 Uiso 1 1 calc R U . . .
C11 C 0.18393(17) 0.83818(13) 0.40071(13) 0.0172(3) Uani 1 1 d . . . . .
C12 C -0.14278(16) 0.78151(12) 0.24571(14) 0.0160(3) Uani 1 1 d . . . . .
C13 C -0.16306(18) 0.75290(14) 0.12533(15) 0.0217(3) Uani 1 1 d . . . . .
H13 H -0.106100 0.704936 0.092355 0.026 Uiso 1 1 calc R U . . .
C14 C -0.2663(2) 0.79444(15) 0.05380(16) 0.0278(4) Uani 1 1 d . . . . .
H14 H -0.280141 0.774533 -0.028101 0.033 Uiso 1 1 calc R U . . .
C15 C -0.34920(19) 0.86476(15) 0.10150(17) 0.0281(4) Uani 1 1 d . . . . .
H15 H -0.418068 0.894512 0.053013 0.034 Uiso 1 1 calc R U . . .
C16 C -0.33165(18) 0.89164(14) 0.21978(17) 0.0264(3) Uani 1 1 d . . . . .
H16 H -0.389754 0.938989 0.251873 0.032 Uiso 1 1 calc R U . . .
C17 C -0.22951(17) 0.84988(13) 0.29222(15) 0.0203(3) Uani 1 1 d . . . . .
H17 H -0.218888 0.867874 0.373087 0.024 Uiso 1 1 calc R U . . .
C18 C -0.03651(16) 0.74622(13) 0.46809(13) 0.0150(3) Uani 1 1 d . . . . .
C19 C -0.01036(18) 0.85822(14) 0.55704(14) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.019909 0.923989 0.544988 0.025 Uiso 1 1 calc R U . . .
C20 C -0.02851(19) 0.87345(14) 0.66269(15) 0.0237(3) Uani 1 1 d . . . . .
H20 H -0.011754 0.949564 0.722302 0.028 Uiso 1 1 calc R U . . .
C21 C -0.07096(18) 0.77795(15) 0.68137(14) 0.0226(3) Uani 1 1 d . . . . .
H21 H -0.081379 0.788656 0.754500 0.027 Uiso 1 1 calc R U . . .
C22 C -0.09842(17) 0.66627(14) 0.59320(14) 0.0197(3) Uani 1 1 d . . . . .
H22 H -0.128475 0.600884 0.605925 0.024 Uiso 1 1 calc R U . . .
C23 C -0.08194(16) 0.65020(13) 0.48649(13) 0.0160(3) Uani 1 1 d . . . . .
H23 H -0.101596 0.573903 0.426117 0.019 Uiso 1 1 calc R U . . .
C24 C -0.36763(18) 0.50333(16) 0.15585(16) 0.0275(4) Uani 1 1 d . . . . .
H24A H -0.369992 0.575438 0.144963 0.041 Uiso 1 1 calc R U . . .
H24B H -0.351412 0.519061 0.239862 0.041 Uiso 1 1 calc R U . . .
H24C H -0.463961 0.446146 0.098956 0.041 Uiso 1 1 calc R U . . .
C25 C -0.2704(2) 0.40864(16) -0.03536(14) 0.0267(3) Uani 1 1 d . . . . .
H25A H -0.198639 0.369657 -0.061664 0.040 Uiso 1 1 calc R U . . .
H25B H -0.271006 0.479367 -0.049058 0.040 Uiso 1 1 calc R U . . .
H25C H -0.371810 0.356498 -0.082436 0.040 Uiso 1 1 calc R U . . .
C26 C -0.24420(19) 0.30724(15) 0.13260(16) 0.0263(3) Uani 1 1 d . . . . .
H26A H -0.348384 0.262616 0.077053 0.039 Uiso 1 1 calc R U . . .
H26B H -0.226187 0.319727 0.216190 0.039 Uiso 1 1 calc R U . . .
H26C H -0.174113 0.264168 0.108297 0.039 Uiso 1 1 calc R U . . .
O1S O 0.2860(5) 0.9801(3) 0.0538(3) 0.0623(10) Uani 0.5 1 d . . P A 1
O2S O 0.0657(6) 0.9741(4) 0.0666(4) 0.0511(11) Uani 0.5 1 d . . P A 1
C1S C 0.2349(5) 0.8971(4) 0.1732(4) 0.0430(10) Uani 0.5 1 d . . P A 1
H1SA H 0.175748 0.816208 0.129774 0.064 Uiso 0.5 1 d R U P A 1
H1SB H 0.213105 0.937417 0.243777 0.064 Uiso 0.5 1 d R U P A 1
H1SC H 0.342820 0.898942 0.201113 0.064 Uiso 0.5 1 d R U P A 1
C2S C 0.1991(6) 0.9540(4) 0.0940(4) 0.0430(11) Uani 0.5 1 d . . P A 1
C3S C 0.0208(8) 1.0392(4) -0.0082(5) 0.0536(14) Uani 0.5 1 d . . P A 1
H3SA H 0.047885 1.009288 -0.078537 0.064 Uiso 0.5 1 d R U P A 1
H3SB H 0.070027 1.123166 0.039678 0.064 Uiso 0.5 1 d R U P A 1
C4S C -0.1394(12) 1.0175(8) -0.0532(10) 0.094(4) Uani 0.5 1 d . . P A 1
H4SA H -0.187826 0.983271 -0.142607 0.142 Uiso 0.5 1 d R U P A 1
H4SB H -0.165627 1.091477 -0.020739 0.142 Uiso 0.5 1 d R U P A 1
H4SC H -0.174724 0.964257 -0.024132 0.142 Uiso 0.5 1 d R U P A 1
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 81.83(4) . . ?
C2 Pd1 P2 176.21(4) . . ?
P1 Pd1 P2 99.368(14) . . ?
C2 Pd1 Cl1 91.42(4) . . ?
P1 Pd1 Cl1 173.251(14) . . ?
P2 Pd1 Cl1 87.372(14) . . ?
C1 Fe1 C7 123.17(6) . . ?
C1 Fe1 C5 41.30(6) . . ?
C7 Fe1 C5 158.37(6) . . ?
C1 Fe1 C6 110.39(7) . . ?
C7 Fe1 C6 40.55(7) . . ?
C5 Fe1 C6 122.43(7) . . ?
C1 Fe1 C8 156.97(7) . . ?
C7 Fe1 C8 40.57(6) . . ?
C5 Fe1 C8 159.46(6) . . ?
C6 Fe1 C8 68.20(7) . . ?
C1 Fe1 C4 68.00(6) . . ?
C7 Fe1 C4 160.36(7) . . ?
C5 Fe1 C4 40.49(6) . . ?
C6 Fe1 C4 156.48(7) . . ?
C8 Fe1 C4 122.89(6) . . ?
C1 Fe1 C10 126.91(8) . . ?
C7 Fe1 C10 67.78(8) . . ?
C5 Fe1 C10 107.84(8) . . ?
C6 Fe1 C10 40.18(8) . . ?
C8 Fe1 C10 67.89(8) . . ?
C4 Fe1 C10 120.62(7) . . ?
C1 Fe1 C9 162.32(7) . . ?
C7 Fe1 C9 67.89(7) . . ?
C5 Fe1 C9 123.49(7) . . ?
C6 Fe1 C9 67.95(7) . . ?
C8 Fe1 C9 40.26(7) . . ?
C4 Fe1 C9 106.10(7) . . ?
C10 Fe1 C9 40.45(8) . . ?
C1 Fe1 C3 67.86(6) . . ?
C7 Fe1 C3 124.53(6) . . ?
C5 Fe1 C3 68.68(6) . . ?
C6 Fe1 C3 162.43(7) . . ?
C8 Fe1 C3 106.18(7) . . ?
C4 Fe1 C3 40.60(6) . . ?
C10 Fe1 C3 154.91(7) . . ?
C9 Fe1 C3 119.28(7) . . ?
C1 Fe1 C2 41.32(6) . . ?
C7 Fe1 C2 108.02(6) . . ?
C5 Fe1 C2 70.04(6) . . ?
C6 Fe1 C2 126.73(7) . . ?
C8 Fe1 C2 119.72(7) . . ?
C4 Fe1 C2 68.68(6) . . ?
C10 Fe1 C2 164.02(7) . . ?
C9 Fe1 C2 153.96(7) . . ?
C3 Fe1 C2 40.28(6) . . ?
C18 P1 C12 106.14(7) . . ?
C18 P1 C11 102.66(7) . . ?
C12 P1 C11 104.63(7) . . ?
C18 P1 Pd1 117.23(5) . . ?
C12 P1 Pd1 118.16(5) . . ?
C11 P1 Pd1 106.18(5) . . ?
C25 P2 C26 103.97(8) . . ?
C25 P2 C24 103.95(8) . . ?
C26 P2 C24 102.23(9) . . ?
C25 P2 Pd1 109.52(6) . . ?
C26 P2 Pd1 113.99(6) . . ?
C24 P2 Pd1 121.43(6) . . ?
C5 C1 C11 130.61(14) . . ?
C5 C1 C2 109.80(13) . . ?
C11 C1 C2 119.08(13) . . ?
C5 C1 Fe1 69.80(9) . . ?
C11 C1 Fe1 119.43(10) . . ?
C2 C1 Fe1 70.69(8) . . ?
C3 C2 C1 105.68(13) . . ?
C3 C2 Pd1 130.84(11) . . ?
C1 C2 Pd1 123.48(10) . . ?
C3 C2 Fe1 69.79(8) . . ?
C1 C2 Fe1 67.99(8) . . ?
Pd1 C2 Fe1 126.08(7) . . ?
C2 C3 C4 109.26(13) . . ?
C2 C3 Fe1 69.93(8) . . ?
C4 C3 Fe1 69.39(9) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 108.87(13) . . ?
C5 C4 Fe1 69.22(9) . . ?
C3 C4 Fe1 70.01(8) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 106.37(14) . . ?
C4 C5 Fe1 70.30(9) . . ?
C1 C5 Fe1 68.90(8) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 107.80(16) . . ?
C10 C6 Fe1 70.19(10) . . ?
C7 C6 Fe1 69.42(9) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 108.26(15) . . ?
C6 C7 Fe1 70.03(9) . . ?
C8 C7 Fe1 70.07(9) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.6 . . ?
C9 C8 C7 107.83(16) . . ?
C9 C8 Fe1 70.22(10) . . ?
C7 C8 Fe1 69.36(9) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 107.83(15) . . ?
C8 C9 Fe1 69.52(9) . . ?
C10 C9 Fe1 69.65(10) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.3 . . ?
C6 C10 C9 108.27(17) . . ?
C6 C10 Fe1 69.63(10) . . ?
C9 C10 Fe1 69.89(10) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.2 . . ?
O1 C11 C1 129.35(14) . . ?
O1 C11 P1 122.62(12) . . ?
C1 C11 P1 108.01(10) . . ?
C17 C12 C13 119.38(14) . . ?
C17 C12 P1 123.28(12) . . ?
C13 C12 P1 117.34(11) . . ?
C14 C13 C12 120.14(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.19(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.93(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.51(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.80(15) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 119.33(13) . . ?
C23 C18 P1 120.31(11) . . ?
C19 C18 P1 120.28(11) . . ?
C20 C19 C18 120.26(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.13(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.12(14) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.13(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.02(14) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
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 . . ?
C2S O1S C4S 35.7(4) . 2_575 ?
C2S O1S H4SB 39.1(6) . 2_575 ?
C4S O1S H4SB 42.1(4) 2_575 2_575 ?
C4S O2S C3S 117.2(12) 2_575 2_575 ?
C4S O2S C2S 38.9(8) 2_575 . ?
C3S O2S C2S 145.0(7) 2_575 . ?
C4S O2S C3S 79.8(10) 2_575 . ?
C3S O2S C3S 52.6(6) 2_575 . ?
C2S O2S C3S 118.6(5) . . ?
C4S O2S H4SA 56.3(6) 2_575 2_575 ?
C3S O2S H4SA 163.7(9) 2_575 2_575 ?
C2S O2S H4SA 40.6(6) . 2_575 ?
C3S O2S H4SA 111.4(7) . 2_575 ?
C2S C1S H1SA 110.3 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 108.3 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C4S C2S O1S 85.8(10) 2_575 . ?
C4S C2S O2S 37.2(9) 2_575 . ?
O1S C2S O2S 123.0(6) . . ?
C4S C2S C1S 151.4(11) 2_575 . ?
O1S C2S C1S 122.8(6) . . ?
O2S C2S C1S 114.2(4) . . ?
C4S C2S H4SA 70.3(9) 2_575 2_575 ?
O1S C2S H4SA 109.1(9) . 2_575 ?
O2S C2S H4SA 61.3(7) . 2_575 ?
C1S C2S H4SA 98.1(8) . 2_575 ?
C4S C2S H4SB 71.9(8) 2_575 2_575 ?
O1S C2S H4SB 72.6(9) . 2_575 ?
O2S C2S H4SB 85.4(9) . 2_575 ?
C1S C2S H4SB 113.1(8) . 2_575 ?
H4SA C2S H4SB 141.9 2_575 2_575 ?
O2S C3S C3S 91.6(8) 2_575 2_575 ?
O2S C3S C4S 30.3(7) 2_575 . ?
C3S C3S C4S 72.5(7) 2_575 . ?
O2S C3S O2S 127.4(6) 2_575 . ?
C3S C3S O2S 35.8(5) 2_575 . ?
C4S C3S O2S 105.5(5) . . ?
O2S C3S C4S 144.7(7) 2_575 2_575 ?
C3S C3S C4S 61.5(7) 2_575 2_575 ?
C4S C3S C4S 134.0(5) . 2_575 ?
O2S C3S C4S 31.0(4) . 2_575 ?
O2S C3S H3SA 80.5 2_575 . ?
C3S C3S H3SA 108.5 2_575 . ?
C4S C3S H3SA 108.7 . . ?
O2S C3S H3SA 110.4 . . ?
C4S C3S H3SA 86.8 2_575 . ?
O2S C3S H3SB 112.5 2_575 . ?
C3S C3S H3SB 138.3 2_575 . ?
C4S C3S H3SB 111.9 . . ?
O2S C3S H3SB 111.6 . . ?
C4S C3S H3SB 102.7 2_575 . ?
H3SA C3S H3SB 108.8 . . ?
O2S C4S C2S 103.8(15) 2_575 2_575 ?
O2S C4S C3S 32.5(7) 2_575 . ?
C2S C4S C3S 129.4(11) 2_575 . ?
O2S C4S O1S 162.3(13) 2_575 2_575 ?
C2S C4S O1S 58.5(8) 2_575 2_575 ?
C3S C4S O1S 159.8(10) . 2_575 ?
O2S C4S C3S 69.3(9) 2_575 2_575 ?
C2S C4S C3S 172.0(15) 2_575 2_575 ?
C3S C4S C3S 46.0(5) . 2_575 ?
O1S C4S C3S 128.4(8) 2_575 2_575 ?
O2S C4S H4SA 80.5 2_575 . ?
C2S C4S H4SA 56.0 2_575 . ?
C3S C4S H4SA 111.5 . . ?
O1S C4S H4SA 88.4 2_575 . ?
C3S C4S H4SA 117.6 2_575 . ?
O2S C4S H4SB 111.6 2_575 . ?
C2S C4S H4SB 53.6 2_575 . ?
C3S C4S H4SB 108.2 . . ?
O1S C4S H4SB 59.3 2_575 . ?
C3S C4S H4SB 132.0 2_575 . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 131.1 2_575 . ?
C2S C4S H4SC 121.7 2_575 . ?
C3S C4S H4SC 108.8 . . ?
O1S C4S H4SC 65.7 2_575 . ?
C3S C4S H4SC 63.8 2_575 . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 C2 2.0414(15) . ?
Pd1 P1 2.2205(4) . ?
Pd1 P2 2.3367(4) . ?
Pd1 Cl1 2.3648(4) . ?
Fe1 C1 2.0331(15) . ?
Fe1 C7 2.0447(15) . ?
Fe1 C5 2.0453(16) . ?
Fe1 C6 2.0528(16) . ?
Fe1 C8 2.0541(16) . ?
Fe1 C4 2.0595(15) . ?
Fe1 C10 2.0601(18) . ?
Fe1 C9 2.0633(17) . ?
Fe1 C3 2.0677(15) . ?
Fe1 C2 2.0695(14) . ?
P1 C18 1.8137(14) . ?
P1 C12 1.8199(15) . ?
P1 C11 1.9108(15) . ?
P2 C25 1.8125(16) . ?
P2 C26 1.8133(17) . ?
P2 C24 1.8204(17) . ?
O1 C11 1.2194(19) . ?
C1 C5 1.438(2) . ?
C1 C11 1.443(2) . ?
C1 C2 1.448(2) . ?
C2 C3 1.424(2) . ?
C3 C4 1.432(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.413(3) . ?
C6 C7 1.420(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.395(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.397(2) . ?
C18 C19 1.401(2) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
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 . ?
O1S C2S 1.224(6) . ?
O1S C4S 1.433(12) 2_575 ?
O1S H4SB 1.257(9) 2_575 ?
O2S C4S 0.808(11) 2_575 ?
O2S C3S 0.860(7) 2_575 ?
O2S C2S 1.297(8) . ?
O2S C3S 1.469(8) . ?
O2S H4SA 1.162(11) 2_575 ?
C1S C2S 1.423(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C4S 0.839(10) 2_575 ?
C2S H4SA 0.863(13) 2_575 ?
C2S H4SB 0.830(12) 2_575 ?
C3S C3S 1.167(10) 2_575 ?
C3S C4S 1.424(12) . ?
C3S C4S 1.546(13) 2_575 ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
