#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706944.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_7706944
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 H23 Fe O P Pd'
_chemical_formula_sum            'C26 H23 Fe O P Pd'
_chemical_formula_weight         544.66
_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                103.4820(10)
_cell_angle_beta                 101.2830(10)
_cell_angle_gamma                95.9790(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5645(2)
_cell_length_b                   9.8056(3)
_cell_length_c                   13.6065(4)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.32
_cell_volume                     1076.19(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40266
_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         27.487
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0204
_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)+(0.0186P)²+0.9898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4655
_reflns_number_total             4937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv437
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_database_code               7706944
_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   0.807
_shelx_estimated_absorpt_t_max   0.969
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 0.29081(2) 0.53759(2) 0.58270(2) 0.01941(4) Uani 1 1 d . . . . .
Fe1 Fe 0.29018(3) 0.22524(3) 0.70290(2) 0.02331(7) Uani 1 1 d . . . . .
P1 P 0.39175(5) 0.63624(5) 0.75433(3) 0.01741(9) Uani 1 1 d . . . . .
O1 O 0.60787(16) 0.52835(15) 0.88198(11) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.4826(2) 0.37247(19) 0.71419(15) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.3685(2) 0.3611(2) 0.61761(14) 0.0226(4) Uani 1 1 d . . . . .
C3 C 0.3496(3) 0.2158(2) 0.56164(16) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.281003 0.174674 0.494945 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4489(3) 0.1412(2) 0.62053(17) 0.0331(5) Uani 1 1 d . . . . .
H4 H 0.457799 0.043408 0.599322 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5320(2) 0.2373(2) 0.71597(17) 0.0286(4) Uani 1 1 d . . . . .
H5 H 0.605841 0.216505 0.770332 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2160(3) 0.2585(3) 0.83919(18) 0.0393(5) Uani 1 1 d . . . . .
H6 H 0.271034 0.324946 0.902427 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0976(3) 0.2855(2) 0.7620(2) 0.0414(6) Uani 1 1 d . . . . .
H7 H 0.057901 0.372891 0.764420 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0477(3) 0.1607(3) 0.6805(2) 0.0427(6) Uani 1 1 d . . . . .
H8 H -0.030606 0.149111 0.617945 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1358(3) 0.0554(2) 0.70865(19) 0.0385(5) Uani 1 1 d . . . . .
H9 H 0.126734 -0.039554 0.668464 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2393(3) 0.1172(3) 0.80720(18) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.312043 0.070951 0.845153 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5146(2) 0.50140(19) 0.79747(14) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.5427(2) 0.79484(18) 0.79516(14) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.6023(2) 0.8689(2) 0.89878(15) 0.0268(4) Uani 1 1 d . . . . .
H13 H 0.556445 0.842544 0.951126 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7290(3) 0.9812(2) 0.92568(16) 0.0317(4) Uani 1 1 d . . . . .
H14 H 0.769171 1.032148 0.996316 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7969(2) 1.0190(2) 0.84917(17) 0.0296(4) Uani 1 1 d . . . . .
H15 H 0.885154 1.094292 0.867718 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7364(2) 0.9474(2) 0.74646(16) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.781805 0.974842 0.694299 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6096(2) 0.8356(2) 0.71874(15) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.568334 0.786719 0.647768 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2520(2) 0.66022(18) 0.83914(13) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.2790(2) 0.63145(19) 0.93645(14) 0.0209(3) Uani 1 1 d . . . . .
H19 H 0.379587 0.607395 0.964896 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1579(2) 0.6382(2) 0.99143(14) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.175946 0.618320 1.057449 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0115(2) 0.6737(2) 0.95054(15) 0.0253(4) Uani 1 1 d . . . . .
H21 H -0.071343 0.676208 0.987948 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0147(2) 0.7054(2) 0.85559(15) 0.0270(4) Uani 1 1 d . . . . .
H22 H -0.114689 0.731685 0.828469 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1047(2) 0.6989(2) 0.79976(14) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.086254 0.720848 0.734440 0.027 Uiso 1 1 calc R U . . .
C31A C 0.2362(7) 0.4560(7) 0.4141(5) 0.0264(12) Uani 0.566(9) 1 d . U P A 1
H31A H 0.325261 0.472316 0.379386 0.032 Uiso 0.566(9) 1 calc R U P A 1
H31B H 0.170185 0.360641 0.384894 0.032 Uiso 0.566(9) 1 calc R U P A 1
C32A C 0.1525(6) 0.5704(5) 0.4404(3) 0.0277(12) Uani 0.566(9) 1 d . U P A 1
H32A H 0.039620 0.555254 0.437376 0.033 Uiso 0.566(9) 1 d R U P A 1
C33A C 0.2351(8) 0.7027(7) 0.5043(5) 0.0311(13) Uani 0.566(9) 1 d . U P A 1
H33A H 0.168176 0.770246 0.534547 0.037 Uiso 0.566(9) 1 calc R U P A 1
H3A3 H 0.323973 0.748269 0.480314 0.037 Uiso 0.566(9) 1 calc R U P A 1
C31B C 0.1856(10) 0.4731(10) 0.4200(7) 0.0335(19) Uani 0.434(9) 1 d . U P A 2
H31C H 0.244098 0.411793 0.376182 0.040 Uiso 0.434(9) 1 calc R U P A 2
H31D H 0.067173 0.443890 0.399590 0.040 Uiso 0.434(9) 1 calc R U P A 2
C32B C 0.2409(9) 0.6174(7) 0.4469(4) 0.0326(17) Uani 0.434(9) 1 d . U P A 2
H32B H 0.334097 0.648093 0.425739 0.039 Uiso 0.434(9) 1 d R U P A 2
C33B C 0.1887(9) 0.7121(10) 0.5221(6) 0.0297(17) Uani 0.434(9) 1 d . U P A 2
H33C H 0.070815 0.710508 0.512452 0.036 Uiso 0.434(9) 1 calc R U P A 2
H33D H 0.252484 0.808535 0.549442 0.036 Uiso 0.434(9) 1 calc R U P A 2
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
C2 Pd1 C31B 105.0(3) . . ?
C2 Pd1 C32B 136.71(17) . . ?
C31B Pd1 C32B 37.6(3) . . ?
C2 Pd1 C32A 131.76(13) . . ?
C2 Pd1 C33A 162.86(18) . . ?
C32A Pd1 C33A 37.7(2) . . ?
C2 Pd1 C31A 96.95(18) . . ?
C32A Pd1 C31A 37.69(19) . . ?
C33A Pd1 C31A 68.2(2) . . ?
C2 Pd1 C33B 172.0(2) . . ?
C31B Pd1 C33B 67.1(3) . . ?
C32B Pd1 C33B 36.7(2) . . ?
C2 Pd1 P1 83.16(5) . . ?
C31B Pd1 P1 171.9(2) . . ?
C32B Pd1 P1 135.13(19) . . ?
C32A Pd1 P1 144.68(12) . . ?
C33A Pd1 P1 109.89(17) . . ?
C31A Pd1 P1 169.75(16) . . ?
C33B Pd1 P1 104.8(2) . . ?
C1 Fe1 C5 41.41(7) . . ?
C1 Fe1 C9 166.82(9) . . ?
C5 Fe1 C9 126.43(9) . . ?
C1 Fe1 C6 110.69(9) . . ?
C5 Fe1 C6 115.76(10) . . ?
C9 Fe1 C6 67.75(9) . . ?
C1 Fe1 C10 129.99(9) . . ?
C5 Fe1 C10 105.32(9) . . ?
C9 Fe1 C10 40.46(10) . . ?
C6 Fe1 C10 40.09(9) . . ?
C1 Fe1 C4 68.21(8) . . ?
C5 Fe1 C4 40.69(9) . . ?
C9 Fe1 C4 105.56(9) . . ?
C6 Fe1 C4 147.00(10) . . ?
C10 Fe1 C4 113.62(9) . . ?
C1 Fe1 C8 152.08(9) . . ?
C5 Fe1 C8 165.95(10) . . ?
C9 Fe1 C8 40.63(10) . . ?
C6 Fe1 C8 67.69(10) . . ?
C10 Fe1 C8 67.98(10) . . ?
C4 Fe1 C8 129.18(10) . . ?
C1 Fe1 C7 120.17(8) . . ?
C5 Fe1 C7 150.30(10) . . ?
C9 Fe1 C7 67.73(9) . . ?
C6 Fe1 C7 40.07(10) . . ?
C10 Fe1 C7 67.45(9) . . ?
C4 Fe1 C7 169.01(10) . . ?
C8 Fe1 C7 40.17(10) . . ?
C1 Fe1 C3 67.54(8) . . ?
C5 Fe1 C3 68.59(9) . . ?
C9 Fe1 C3 115.89(9) . . ?
C6 Fe1 C3 171.87(10) . . ?
C10 Fe1 C3 147.19(9) . . ?
C4 Fe1 C3 40.62(9) . . ?
C8 Fe1 C3 109.87(9) . . ?
C7 Fe1 C3 133.21(10) . . ?
C1 Fe1 C2 41.04(7) . . ?
C5 Fe1 C2 69.88(8) . . ?
C9 Fe1 C2 149.14(9) . . ?
C6 Fe1 C2 133.50(8) . . ?
C10 Fe1 C2 170.28(9) . . ?
C4 Fe1 C2 68.66(8) . . ?
C8 Fe1 C2 118.57(8) . . ?
C7 Fe1 C2 112.27(8) . . ?
C3 Fe1 C2 40.03(7) . . ?
C18 P1 C12 107.47(8) . . ?
C18 P1 C11 104.46(8) . . ?
C12 P1 C11 101.15(8) . . ?
C18 P1 Pd1 118.36(6) . . ?
C12 P1 Pd1 119.02(6) . . ?
C11 P1 Pd1 103.75(6) . . ?
C5 C1 C11 128.75(18) . . ?
C5 C1 C2 110.23(17) . . ?
C11 C1 C2 120.41(16) . . ?
C5 C1 Fe1 69.35(11) . . ?
C11 C1 Fe1 118.27(12) . . ?
C2 C1 Fe1 72.04(10) . . ?
C3 C2 C1 104.76(17) . . ?
C3 C2 Pd1 134.26(15) . . ?
C1 C2 Pd1 120.61(13) . . ?
C3 C2 Fe1 68.73(10) . . ?
C1 C2 Fe1 66.93(10) . . ?
Pd1 C2 Fe1 132.77(9) . . ?
C2 C3 C4 110.03(18) . . ?
C2 C3 Fe1 71.24(10) . . ?
C4 C3 Fe1 68.88(11) . . ?
C2 C3 H3 125.0 . . ?
C4 C3 H3 125.0 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.58(18) . . ?
C5 C4 Fe1 69.18(11) . . ?
C3 C4 Fe1 70.50(11) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 106.39(18) . . ?
C4 C5 Fe1 70.13(12) . . ?
C1 C5 Fe1 69.24(11) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe1 C5 H5 125.4 . . ?
C10 C6 C7 108.5(2) . . ?
C10 C6 Fe1 69.97(12) . . ?
C7 C6 Fe1 70.41(13) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 125.4 . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 Fe1 69.52(13) . . ?
C8 C7 Fe1 69.68(13) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 Fe1 70.15(13) . . ?
C9 C8 Fe1 69.48(13) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 107.7(2) . . ?
C10 C9 Fe1 69.79(12) . . ?
C8 C9 Fe1 69.89(12) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 125.7 . . ?
C6 C10 C9 108.1(2) . . ?
C6 C10 Fe1 69.94(12) . . ?
C9 C10 Fe1 69.75(12) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.9 . . ?
O1 C11 C1 128.42(17) . . ?
O1 C11 P1 122.28(14) . . ?
C1 C11 P1 109.25(13) . . ?
C13 C12 C17 119.50(17) . . ?
C13 C12 P1 122.94(14) . . ?
C17 C12 P1 117.34(14) . . ?
C14 C13 C12 120.04(18) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.95(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.10(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.40(18) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.97(18) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.29(16) . . ?
C23 C18 P1 116.87(13) . . ?
C19 C18 P1 123.63(13) . . ?
C20 C19 C18 119.72(17) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.36(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.25(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.06(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.29(17) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C32A C31A Pd1 70.8(3) . . ?
C32A C31A H31A 116.5 . . ?
Pd1 C31A H31A 116.5 . . ?
C32A C31A H31B 116.5 . . ?
Pd1 C31A H31B 116.5 . . ?
H31A C31A H31B 113.5 . . ?
C33A C32A C31A 120.7(6) . . ?
C33A C32A Pd1 71.4(3) . . ?
C31A C32A Pd1 71.5(3) . . ?
C33A C32A H32A 114.5 . . ?
C31A C32A H32A 121.4 . . ?
Pd1 C32A H32A 111.2 . . ?
C32A C33A Pd1 70.9(3) . . ?
C32A C33A H33A 116.5 . . ?
Pd1 C33A H33A 116.5 . . ?
C32A C33A H3A3 116.5 . . ?
Pd1 C33A H3A3 116.5 . . ?
H33A C33A H3A3 113.5 . . ?
C32B C31B Pd1 72.0(4) . . ?
C32B C31B H31C 116.4 . . ?
Pd1 C31B H31C 116.4 . . ?
C32B C31B H31D 116.4 . . ?
Pd1 C31B H31D 116.4 . . ?
H31C C31B H31D 113.4 . . ?
C31B C32B C33B 122.0(8) . . ?
C31B C32B Pd1 70.4(4) . . ?
C33B C32B Pd1 75.4(4) . . ?
C31B C32B H32B 117.6 . . ?
C33B C32B H32B 118.7 . . ?
Pd1 C32B H32B 113.8 . . ?
C32B C33B Pd1 67.9(4) . . ?
C32B C33B H33C 116.9 . . ?
Pd1 C33B H33C 116.9 . . ?
C32B C33B H33D 116.9 . . ?
Pd1 C33B H33D 116.9 . . ?
H33C C33B H33D 113.9 . . ?
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 2.0401(19) . ?
Pd1 C31B 2.135(9) . ?
Pd1 C32B 2.155(5) . ?
Pd1 C32A 2.174(3) . ?
Pd1 C33A 2.181(7) . ?
Pd1 C31A 2.184(6) . ?
Pd1 C33B 2.250(9) . ?
Pd1 P1 2.2624(5) . ?
Fe1 C1 2.0311(18) . ?
Fe1 C5 2.033(2) . ?
Fe1 C9 2.042(2) . ?
Fe1 C6 2.042(2) . ?
Fe1 C10 2.043(2) . ?
Fe1 C4 2.045(2) . ?
Fe1 C8 2.048(2) . ?
Fe1 C7 2.054(2) . ?
Fe1 C3 2.0668(19) . ?
Fe1 C2 2.1001(18) . ?
P1 C18 1.8147(17) . ?
P1 C12 1.8154(18) . ?
P1 C11 1.9001(18) . ?
O1 C11 1.219(2) . ?
C1 C5 1.437(3) . ?
C1 C11 1.448(3) . ?
C1 C2 1.449(3) . ?
C2 C3 1.427(3) . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.400(3) . ?
C6 C7 1.403(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C17 1.396(2) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.397(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31A C32A 1.408(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.408(8) . ?
C32A H32A 0.9538 . ?
C33A H33A 0.9900 . ?
C33A H3A3 0.9900 . ?
C31B C32B 1.383(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.389(10) . ?
C32B H32B 0.9441 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
