#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706933.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_7706933
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 Fe I O P2 Pd, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C28 H31 Fe I O2 P2 Pd'
_chemical_formula_weight         750.62
_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                91.1050(10)
_cell_angle_beta                 101.8350(10)
_cell_angle_gamma                102.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7609(3)
_cell_length_b                   9.8375(3)
_cell_length_c                   15.1599(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_cell_volume                     1387.41(7)
_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, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2017 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0173
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30143
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0151
_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)+(0.0104P)²+1.2764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6186
_reflns_number_total             6336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv456b
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_database_code               7706933
_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   0.594
_shelx_estimated_absorpt_t_max   0.830
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 0.42511(2) 0.42932(2) 0.23415(2) 0.01179(3) Uani 1 1 d . . . . .
I1 I 0.21329(2) 0.20222(2) 0.19668(2) 0.01920(3) Uani 1 1 d . . . . .
Fe1 Fe 0.23402(2) 0.68436(2) 0.12955(2) 0.01440(5) Uani 1 1 d . . . . .
P1 P 0.58331(4) 0.63265(4) 0.27961(2) 0.01200(7) Uani 1 1 d . . . . .
P2 P 0.59309(4) 0.28872(4) 0.25033(3) 0.01984(8) Uani 1 1 d . . . . .
O1 O 0.52900(13) 0.88317(12) 0.32778(8) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.32345(16) 0.70061(15) 0.26371(10) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.28049(16) 0.55429(15) 0.23141(10) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.12878(16) 0.52918(17) 0.19714(11) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.068712 0.442023 0.171777 0.023 Uiso 1 1 calc R U . . .
C4 C 0.08110(17) 0.65527(18) 0.20685(11) 0.0208(3) Uani 1 1 d . . . . .
H4 H -0.015198 0.665186 0.189150 0.025 Uiso 1 1 calc R U . . .
C5 C 0.20117(17) 0.76290(17) 0.24721(11) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.200863 0.857526 0.260696 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37821(18) 0.78836(17) 0.05829(11) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.474240 0.837467 0.082713 0.024 Uiso 1 1 calc R U . . .
C7 C 0.33319(17) 0.64441(17) 0.02826(10) 0.0198(3) Uani 1 1 d . . . . .
H7 H 0.393879 0.580705 0.029179 0.024 Uiso 1 1 calc R U . . .
C8 C 0.18085(17) 0.61261(18) -0.00346(11) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.122121 0.524072 -0.027205 0.026 Uiso 1 1 calc R U . . .
C9 C 0.13273(18) 0.73759(19) 0.00692(11) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.036065 0.746968 -0.009073 0.028 Uiso 1 1 calc R U . . .
C10 C 0.25432(19) 0.84592(18) 0.04534(11) 0.0234(3) Uani 1 1 d . . . . .
H10 H 0.253041 0.939971 0.059781 0.028 Uiso 1 1 calc R U . . .
C11 C 0.47352(16) 0.76571(15) 0.29549(10) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.70108(17) 0.64066(16) 0.38987(10) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.6360(2) 0.62154(19) 0.46398(11) 0.0264(4) Uani 1 1 d . . . . .
H13 H 0.535238 0.612740 0.455803 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7180(2) 0.6154(2) 0.54945(13) 0.0379(5) Uani 1 1 d . . . . .
H14 H 0.673488 0.603225 0.599797 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8641(3) 0.6268(2) 0.56149(14) 0.0441(5) Uani 1 1 d . . . . .
H15 H 0.919606 0.620066 0.619880 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9301(2) 0.6481(2) 0.48905(14) 0.0387(5) Uani 1 1 d . . . . .
H16 H 1.031065 0.657796 0.497955 0.046 Uiso 1 1 calc R U . . .
C17 C 0.84902(19) 0.65528(18) 0.40286(12) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.894652 0.670157 0.353104 0.031 Uiso 1 1 calc R U . . .
C18 C 0.69354(15) 0.71730(15) 0.20525(10) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.77850(17) 0.85215(17) 0.22860(12) 0.0221(3) Uani 1 1 d . . . . .
H19 H 0.788101 0.895689 0.286711 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84899(19) 0.92205(18) 0.16569(15) 0.0299(4) Uani 1 1 d . . . . .
H20 H 0.907392 1.013469 0.181202 0.036 Uiso 1 1 calc R U . . .
C21 C 0.83445(19) 0.8591(2) 0.08076(14) 0.0299(4) Uani 1 1 d . . . . .
H21 H 0.881810 0.908181 0.038093 0.036 Uiso 1 1 calc R U . . .
C22 C 0.75176(18) 0.7258(2) 0.05768(12) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.742480 0.683074 -0.000615 0.030 Uiso 1 1 calc R U . . .
C23 C 0.68199(16) 0.65410(17) 0.11987(11) 0.0181(3) Uani 1 1 d . . . . .
H23 H 0.626167 0.561675 0.104287 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5508(2) 0.12934(18) 0.17766(14) 0.0299(4) Uani 1 1 d . . . . .
H24A H 0.630998 0.082631 0.190770 0.045 Uiso 1 1 calc R U . . .
H24B H 0.534771 0.152339 0.114299 0.045 Uiso 1 1 calc R U . . .
H24C H 0.463718 0.067155 0.188740 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6162(2) 0.2302(2) 0.36389(14) 0.0381(5) Uani 1 1 d . . . . .
H25A H 0.684637 0.169501 0.371711 0.057 Uiso 1 1 calc R U . . .
H25B H 0.523501 0.178194 0.373801 0.057 Uiso 1 1 calc R U . . .
H25C H 0.653046 0.311210 0.407583 0.057 Uiso 1 1 calc R U . . .
C26 C 0.77626(19) 0.36098(19) 0.23930(16) 0.0340(4) Uani 1 1 d . . . . .
H26A H 0.817491 0.444338 0.280656 0.051 Uiso 1 1 calc R U . . .
H26B H 0.776042 0.386221 0.177058 0.051 Uiso 1 1 calc R U . . .
H26C H 0.834024 0.291337 0.254233 0.051 Uiso 1 1 calc R U . . .
O1S O 1.0663(2) 1.0057(2) 0.49534(13) 0.0297(7) Uani 0.5 1 d G U P A 1
O2S O 0.8842(2) 1.0645(3) 0.40424(15) 0.0413(7) Uani 0.5 1 d G U P A 1
C1S C 0.9354(2) 1.0326(2) 0.47683(14) 0.0268(10) Uani 0.5 1 d G U P A 1
C2S C 0.8633(3) 1.0182(4) 0.55416(19) 0.0413(13) Uani 0.5 1 d G U P A 1
H2A1 H 0.904656 1.099595 0.597209 0.062 Uiso 0.5 1 d R U P A 1
H2A2 H 0.877168 0.933340 0.584070 0.062 Uiso 0.5 1 d R U P A 1
H2A3 H 0.760308 1.012278 0.532377 0.062 Uiso 0.5 1 d R U P A 1
C3S C 1.1428(2) 1.0168(2) 0.42265(14) 0.0296(10) Uani 0.5 1 d G U P A 1
H3A1 H 1.164892 1.114863 0.406136 0.036 Uiso 0.5 1 d R U P A 1
H3A2 H 1.082718 0.958345 0.368794 0.036 Uiso 0.5 1 d R U P A 1
C4S C 1.2779(3) 0.9693(3) 0.4530(2) 0.0364(9) Uani 0.5 1 d G U P A 1
H4A1 H 1.349104 1.043201 0.492359 0.055 Uiso 0.5 1 d R U P A 1
H4A2 H 1.315157 0.947826 0.400324 0.055 Uiso 0.5 1 d R U P A 1
H4A3 H 1.258860 0.885363 0.486423 0.055 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 81.90(4) . . ?
C2 Pd1 P2 175.27(4) . . ?
P1 Pd1 P2 96.726(14) . . ?
C2 Pd1 I1 91.13(4) . . ?
P1 Pd1 I1 170.993(11) . . ?
P2 Pd1 I1 89.759(11) . . ?
C1 Fe1 C5 41.32(6) . . ?
C1 Fe1 C8 159.91(6) . . ?
C5 Fe1 C8 156.24(6) . . ?
C1 Fe1 C7 125.36(6) . . ?
C5 Fe1 C7 161.17(7) . . ?
C8 Fe1 C7 40.79(6) . . ?
C1 Fe1 C9 159.10(6) . . ?
C5 Fe1 C9 120.72(7) . . ?
C8 Fe1 C9 40.68(7) . . ?
C7 Fe1 C9 68.31(6) . . ?
C1 Fe1 C4 68.04(6) . . ?
C5 Fe1 C4 40.47(7) . . ?
C8 Fe1 C4 120.50(7) . . ?
C7 Fe1 C4 157.78(7) . . ?
C9 Fe1 C4 105.07(7) . . ?
C1 Fe1 C6 110.74(6) . . ?
C5 Fe1 C6 124.14(7) . . ?
C8 Fe1 C6 68.40(7) . . ?
C7 Fe1 C6 40.57(6) . . ?
C9 Fe1 C6 68.07(7) . . ?
C4 Fe1 C6 158.54(7) . . ?
C1 Fe1 C10 124.89(7) . . ?
C5 Fe1 C10 106.97(7) . . ?
C8 Fe1 C10 68.42(7) . . ?
C7 Fe1 C10 68.27(7) . . ?
C9 Fe1 C10 40.48(7) . . ?
C4 Fe1 C10 121.29(7) . . ?
C6 Fe1 C10 40.46(7) . . ?
C1 Fe1 C3 67.94(6) . . ?
C5 Fe1 C3 68.76(7) . . ?
C8 Fe1 C3 105.78(7) . . ?
C7 Fe1 C3 122.97(7) . . ?
C9 Fe1 C3 120.53(7) . . ?
C4 Fe1 C3 40.71(6) . . ?
C6 Fe1 C3 160.38(6) . . ?
C10 Fe1 C3 156.69(7) . . ?
C1 Fe1 C2 41.56(6) . . ?
C5 Fe1 C2 70.46(6) . . ?
C8 Fe1 C2 121.30(6) . . ?
C7 Fe1 C2 108.02(6) . . ?
C9 Fe1 C2 156.52(7) . . ?
C4 Fe1 C2 69.15(6) . . ?
C6 Fe1 C2 125.19(6) . . ?
C10 Fe1 C2 161.72(7) . . ?
C3 Fe1 C2 40.54(6) . . ?
C18 P1 C12 106.61(7) . . ?
C18 P1 C11 102.14(7) . . ?
C12 P1 C11 102.85(7) . . ?
C18 P1 Pd1 120.22(5) . . ?
C12 P1 Pd1 116.27(5) . . ?
C11 P1 Pd1 106.40(5) . . ?
C25 P2 C26 103.22(11) . . ?
C25 P2 C24 104.50(10) . . ?
C26 P2 C24 100.36(9) . . ?
C25 P2 Pd1 108.12(7) . . ?
C26 P2 Pd1 120.31(6) . . ?
C24 P2 Pd1 118.37(6) . . ?
C5 C1 C11 129.41(14) . . ?
C5 C1 C2 110.16(13) . . ?
C11 C1 C2 119.95(13) . . ?
C5 C1 Fe1 69.79(9) . . ?
C11 C1 Fe1 120.03(10) . . ?
C2 C1 Fe1 70.54(8) . . ?
C3 C2 C1 104.89(13) . . ?
C3 C2 Pd1 132.22(11) . . ?
C1 C2 Pd1 122.82(11) . . ?
C3 C2 Fe1 69.51(9) . . ?
C1 C2 Fe1 67.90(8) . . ?
Pd1 C2 Fe1 124.01(7) . . ?
C2 C3 C4 109.69(14) . . ?
C2 C3 Fe1 69.95(9) . . ?
C4 C3 Fe1 69.49(9) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
Fe1 C3 H3 127.0 . . ?
C5 C4 C3 108.80(13) . . ?
C5 C4 Fe1 69.24(9) . . ?
C3 C4 Fe1 69.80(9) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 106.44(13) . . ?
C4 C5 Fe1 70.29(9) . . ?
C1 C5 Fe1 68.89(8) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 108.13(14) . . ?
C10 C6 Fe1 69.82(9) . . ?
C7 C6 Fe1 69.42(9) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.4 . . ?
C6 C7 C8 108.01(14) . . ?
C6 C7 Fe1 70.01(9) . . ?
C8 C7 Fe1 69.49(9) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 107.69(15) . . ?
C9 C8 Fe1 69.91(9) . . ?
C7 C8 Fe1 69.71(9) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 108.29(14) . . ?
C10 C9 Fe1 69.97(9) . . ?
C8 C9 Fe1 69.41(9) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 107.88(15) . . ?
C9 C10 Fe1 69.55(10) . . ?
C6 C10 Fe1 69.71(9) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 C1 129.40(14) . . ?
O1 C11 P1 122.22(12) . . ?
C1 C11 P1 108.38(10) . . ?
C17 C12 C13 119.39(15) . . ?
C17 C12 P1 123.52(13) . . ?
C13 C12 P1 116.96(13) . . ?
C14 C13 C12 120.18(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.09(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.27(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.20(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.85(18) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 C18 C19 119.62(14) . . ?
C23 C18 P1 119.75(11) . . ?
C19 C18 P1 120.27(12) . . ?
C20 C19 C18 119.30(16) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.44(16) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.46(16) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.85(17) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.30(15) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
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 . . ?
C1S O1S C2S 111.9(6) 2_776 2_776 ?
C1S O1S O1S 79.9(5) 2_776 2_776 ?
C2S O1S O1S 143.9(4) 2_776 2_776 ?
C1S O1S C1S 104.8(5) 2_776 . ?
C2S O1S C1S 129.3(2) 2_776 . ?
O1S O1S C1S 24.94(13) 2_776 . ?
C1S O1S C3S 130.2(5) 2_776 . ?
C2S O1S C3S 18.5(2) 2_776 . ?
O1S O1S C3S 137.70(17) 2_776 . ?
C1S O1S C3S 116.7 . . ?
C1S O1S O2S 20.8(3) 2_776 2_776 ?
C2S O1S O2S 109.4(3) 2_776 2_776 ?
O1S O1S O2S 93.1(2) 2_776 2_776 ?
C1S O1S O2S 116.9(2) . 2_776 ?
C3S O1S O2S 125.5(2) . 2_776 ?
C1S O2S O1S 9.84(16) . 2_776 ?
O1S C1S O2S 149.3(5) 2_776 . ?
O1S C1S O1S 75.2(4) 2_776 . ?
O2S C1S O1S 121.8 . . ?
O1S C1S C2S 47.1(5) 2_776 . ?
O2S C1S C2S 124.5 . . ?
O1S C1S C2S 113.7 . . ?
O1S C1S C1S 54.7(4) 2_776 2_776 ?
O2S C1S C1S 139.12(17) . 2_776 ?
O1S C1S C1S 20.46(15) . 2_776 ?
C2S C1S C1S 95.33(16) . 2_776 ?
O1S C1S C3S 36.2(3) 2_776 2_776 ?
O2S C1S C3S 131.9(2) . 2_776 ?
O1S C1S C3S 105.6(2) . 2_776 ?
C2S C1S C3S 11.0(2) . 2_776 ?
C1S C1S C3S 86.33(17) 2_776 2_776 ?
C3S C2S O1S 113.9(9) 2_776 2_776 ?
C3S C2S C4S 90.3(6) 2_776 2_776 ?
O1S C2S C4S 136.4(5) 2_776 2_776 ?
C3S C2S C1S 134.8(8) 2_776 . ?
O1S C2S C1S 21.00(16) 2_776 . ?
C4S C2S C1S 122.7(3) 2_776 . ?
C3S C2S H2A1 96.1 2_776 . ?
O1S C2S H2A1 116.7 2_776 . ?
C4S C2S H2A1 94.5 2_776 . ?
C1S C2S H2A1 109.5 . . ?
C3S C2S H2A2 25.3 2_776 . ?
O1S C2S H2A2 88.6 2_776 . ?
C4S C2S H2A2 109.9 2_776 . ?
C1S C2S H2A2 109.5 . . ?
H2A1 C2S H2A2 109.5 . . ?
C3S C2S H2A3 95.3 2_776 . ?
O1S C2S H2A3 120.6 2_776 . ?
C4S C2S H2A3 16.5 2_776 . ?
C1S C2S H2A3 109.5 . . ?
H2A1 C2S H2A3 109.5 . . ?
H2A2 C2S H2A3 109.5 . . ?
C2S C3S O1S 47.7(5) 2_776 . ?
C2S C3S C4S 69.9(5) 2_776 . ?
O1S C3S C4S 108.7 . . ?
C2S C3S C1S 34.3(4) 2_776 2_776 ?
O1S C3S C1S 13.52(14) . 2_776 ?
C4S C3S C1S 97.02(13) . 2_776 ?
C2S C3S H3A1 150.6 2_776 . ?
O1S C3S H3A1 109.9 . . ?
C4S C3S H3A1 109.9 . . ?
C1S C3S H3A1 121.6 2_776 . ?
C2S C3S H3A2 98.6 2_776 . ?
O1S C3S H3A2 109.9 . . ?
C4S C3S H3A2 109.9 . . ?
C1S C3S H3A2 109.3 2_776 . ?
H3A1 C3S H3A2 108.3 . . ?
C2S C3S H2A2 132.6(8) 2_776 2_776 ?
O1S C3S H2A2 84.9(4) . 2_776 ?
C4S C3S H2A2 140.7(4) . 2_776 ?
C1S C3S H2A2 98.4(4) 2_776 2_776 ?
H3A1 C3S H2A2 33.0 . 2_776 ?
H3A2 C3S H2A2 98.6 . 2_776 ?
C2S C3S H2A3 58.8(4) 2_776 2_776 ?
O1S C3S H2A3 91.7(3) . 2_776 ?
C4S C3S H2A3 18.0(3) . 2_776 ?
C1S C3S H2A3 81.0(2) 2_776 2_776 ?
H3A1 C3S H2A3 112.0 . 2_776 ?
H3A2 C3S H2A3 123.4 . 2_776 ?
H2A2 C3S H2A3 136.0 2_776 2_776 ?
C2S C4S C3S 19.73(17) 2_776 . ?
C2S C4S H4A1 113.7 2_776 . ?
C3S C4S H4A1 109.5 . . ?
C2S C4S H4A2 122.3 2_776 . ?
C3S C4S H4A2 109.5 . . ?
H4A1 C4S H4A2 109.5 . . ?
C2S C4S H4A3 90.3 2_776 . ?
C3S C4S H4A3 109.5 . . ?
H4A1 C4S H4A3 109.5 . . ?
H4A2 C4S H4A3 109.5 . . ?
C2S C4S H2A3 31.6(4) 2_776 2_776 ?
C3S C4S H2A3 41.6(5) . 2_776 ?
H4A1 C4S H2A3 85.0 . 2_776 ?
H4A2 C4S H2A3 151.0 . 2_776 ?
H4A3 C4S H2A3 87.7 . 2_776 ?
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 2.0592(15) . ?
Pd1 P1 2.2417(4) . ?
Pd1 P2 2.3447(4) . ?
Pd1 I1 2.65434(16) . ?
Fe1 C1 2.0303(15) . ?
Fe1 C5 2.0422(15) . ?
Fe1 C8 2.0469(16) . ?
Fe1 C7 2.0498(16) . ?
Fe1 C9 2.0536(16) . ?
Fe1 C4 2.0560(16) . ?
Fe1 C6 2.0576(16) . ?
Fe1 C10 2.0591(16) . ?
Fe1 C3 2.0602(16) . ?
Fe1 C2 2.0662(15) . ?
P1 C18 1.8070(15) . ?
P1 C12 1.8136(15) . ?
P1 C11 1.9038(15) . ?
P2 C25 1.811(2) . ?
P2 C26 1.8176(19) . ?
P2 C24 1.8186(18) . ?
O1 C11 1.2103(19) . ?
C1 C5 1.437(2) . ?
C1 C11 1.441(2) . ?
C1 C2 1.454(2) . ?
C2 C3 1.430(2) . ?
C3 C4 1.432(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.424(2) . ?
C6 C7 1.424(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.392(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.398(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(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 C1S 0.572(3) 2_776 ?
O1S C2S 1.169(4) 2_776 ?
O1S O1S 1.311(4) 2_776 ?
O1S C1S 1.3352 . ?
O1S C3S 1.4460 . ?
O1S O2S 1.707(3) 2_776 ?
O2S C1S 1.1898 . ?
C1S C2S 1.4806 . ?
C1S C1S 1.581(4) 2_776 ?
C1S C3S 1.867(4) 2_776 ?
C2S C3S 0.501(5) 2_776 ?
C2S C4S 1.393(5) 2_776 ?
C2S H2A1 0.9800 . ?
C2S H2A2 0.9800 . ?
C2S H2A3 0.9800 . ?
C3S C4S 1.4828 . ?
C3S H3A1 0.9900 . ?
C3S H3A2 0.9900 . ?
C4S H4A1 0.9800 . ?
C4S H4A2 0.9800 . ?
C4S H4A3 0.9800 . ?
