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#$Date: 2023-01-06 11:57:23 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061936.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_7061936
loop_
_publ_author_name
'Vosáhlo, Petr'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, coordination behavior, and catalytic properties of dppf
 congeners with an inserted carbonyl moiety
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21536
_journal_page_last               21552
_journal_paper_doi               10.1039/D2NJ04270C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C39 H33 Fe N O2 P2 Pd'
_chemical_formula_sum            'C39 H33 Fe N O2 P2 Pd'
_chemical_formula_weight         771.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7157(3)
_cell_length_b                   14.7205(4)
_cell_length_c                   17.3222(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.27
_cell_volume                     3148.57(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_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'
_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  0.0207
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42761
_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         27.488
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0194
_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)+(0.0176P)²+3.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6865
_reflns_number_total             7219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04270c2.cif
_cod_data_source_block           pv529
_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061936
_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   0.735
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.58422(2) 0.23948(2) 0.28276(2) 0.01179(4) Uani 1 1 d . . . . .
Fe1 Fe 0.50927(2) 0.52195(2) 0.23691(2) 0.01253(5) Uani 1 1 d . . . . .
P1 P 0.54521(3) 0.34649(2) 0.36924(2) 0.01183(7) Uani 1 1 d . . . . .
P2 P 0.57431(3) 0.31762(3) 0.16461(2) 0.01216(7) Uani 1 1 d . . . . .
C1 C 0.55464(12) 0.46552(10) 0.34710(8) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.47703(13) 0.53620(10) 0.34734(9) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.408796 0.529039 0.359971 0.018 Uiso 1 1 calc R U . . .
C3 C 0.51995(13) 0.61871(10) 0.32543(9) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.485078 0.676219 0.320589 0.021 Uiso 1 1 calc R U . . .
C4 C 0.62401(13) 0.60068(11) 0.31195(9) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.670698 0.644217 0.297084 0.021 Uiso 1 1 calc R U . . .
C5 C 0.64637(12) 0.50636(10) 0.32452(9) 0.0141(3) Uani 1 1 d . . . . .
H5 H 0.709982 0.475773 0.319063 0.017 Uiso 1 1 calc R U . . .
C6 C 0.50565(12) 0.42625(10) 0.15110(8) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.39873(12) 0.44159(11) 0.16278(9) 0.0163(3) Uani 1 1 d . . . . .
H7 H 0.353995 0.397295 0.178903 0.020 Uiso 1 1 calc R U . . .
C8 C 0.37145(13) 0.53466(11) 0.14600(9) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.305269 0.563048 0.148565 0.024 Uiso 1 1 calc R U . . .
C9 C 0.46057(14) 0.57741(11) 0.12480(9) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.464544 0.639656 0.111303 0.024 Uiso 1 1 calc R U . . .
C10 C 0.54303(13) 0.51133(11) 0.12715(9) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.611022 0.521737 0.114979 0.020 Uiso 1 1 calc R U . . .
C11 C 0.62778(12) 0.33957(10) 0.47113(8) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.61710(13) 0.26401(11) 0.51781(9) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.563309 0.219458 0.498166 0.023 Uiso 1 1 calc R U . . .
C13 C 0.68567(14) 0.25448(12) 0.59311(10) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.677902 0.203770 0.625217 0.028 Uiso 1 1 calc R U . . .
C14 C 0.76527(14) 0.31876(13) 0.62140(10) 0.0253(4) Uani 1 1 d . . . . .
H14 H 0.812800 0.311184 0.672377 0.030 Uiso 1 1 calc R U . . .
C15 C 0.77585(13) 0.39373(12) 0.57590(10) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.830123 0.437852 0.595659 0.026 Uiso 1 1 calc R U . . .
C16 C 0.70685(12) 0.40432(11) 0.50119(9) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.713612 0.456289 0.470219 0.021 Uiso 1 1 calc R U . . .
C17 C 0.40794(12) 0.33265(10) 0.38181(9) 0.0143(3) Uani 1 1 d . . . . .
C18 C 0.33510(13) 0.28346(11) 0.32431(9) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.357425 0.260149 0.279622 0.023 Uiso 1 1 calc R U . . .
C19 C 0.22971(14) 0.26796(11) 0.33149(11) 0.0231(3) Uani 1 1 d . . . . .
H19 H 0.180169 0.234975 0.291584 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19784(14) 0.30084(12) 0.39694(11) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.126184 0.290266 0.402210 0.029 Uiso 1 1 calc R U . . .
C21 C 0.27024(14) 0.34943(12) 0.45523(11) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.248005 0.371514 0.500361 0.029 Uiso 1 1 calc R U . . .
C22 C 0.37473(13) 0.36577(11) 0.44774(9) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.423711 0.399483 0.487443 0.023 Uiso 1 1 calc R U . . .
C23 C 0.50997(12) 0.25822(10) 0.07244(9) 0.0139(3) Uani 1 1 d . . . . .
C24 C 0.42572(12) 0.29473(11) 0.01350(9) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.397340 0.352980 0.020685 0.020 Uiso 1 1 calc R U . . .
C25 C 0.38340(13) 0.24568(12) -0.05576(10) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.325807 0.270425 -0.095520 0.024 Uiso 1 1 calc R U . . .
C26 C 0.42496(13) 0.16098(12) -0.06690(9) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.396389 0.128023 -0.114437 0.024 Uiso 1 1 calc R U . . .
C27 C 0.50831(13) 0.12435(11) -0.00856(10) 0.0194(3) Uani 1 1 d . . . . .
H27 H 0.537089 0.066448 -0.016391 0.023 Uiso 1 1 calc R U . . .
C28 C 0.54976(12) 0.17188(11) 0.06107(9) 0.0165(3) Uani 1 1 d . . . . .
H28 H 0.605559 0.145695 0.101363 0.020 Uiso 1 1 calc R U . . .
C29 C 0.70711(12) 0.34320(10) 0.14677(9) 0.0146(3) Uani 1 1 d . . . . .
C30 C 0.79916(13) 0.33394(10) 0.20874(9) 0.0179(3) Uani 1 1 d . . . . .
H30 H 0.791875 0.317529 0.260244 0.021 Uiso 1 1 calc R U . . .
C31 C 0.90115(13) 0.34846(11) 0.19585(11) 0.0227(3) Uani 1 1 d . . . . .
H31 H 0.963407 0.342358 0.238571 0.027 Uiso 1 1 calc R U . . .
C32 C 0.91274(14) 0.37188(12) 0.12083(12) 0.0258(4) Uani 1 1 d . . . . .
H32 H 0.982956 0.380976 0.112098 0.031 Uiso 1 1 calc R U . . .
C33 C 0.82196(15) 0.38208(13) 0.05837(11) 0.0272(4) Uani 1 1 d . . . . .
H33 H 0.829791 0.398670 0.007044 0.033 Uiso 1 1 calc R U . . .
C34 C 0.71948(14) 0.36782(12) 0.07150(10) 0.0220(3) Uani 1 1 d . . . . .
H34 H 0.657274 0.374888 0.028885 0.026 Uiso 1 1 calc R U . . .
O41 O 0.45392(11) 0.08753(8) 0.40970(8) 0.0270(3) Uani 1 1 d . . . . .
O42 O 0.51855(10) 0.00890(8) 0.17051(7) 0.0231(2) Uani 1 1 d . . . . .
N41 N 0.45748(11) 0.04758(9) 0.28175(8) 0.0182(3) Uani 1 1 d . . . . .
C41 C 0.62825(13) 0.09845(10) 0.27879(9) 0.0159(3) Uani 1 1 d . . . . .
H41 H 0.696808 0.088331 0.266966 0.019 Uiso 1 1 d R U . . .
C42 C 0.60972(13) 0.12165(10) 0.35421(9) 0.0159(3) Uani 1 1 d . . . . .
H42 H 0.660717 0.125459 0.403284 0.019 Uiso 1 1 d R U . . .
C43 C 0.50075(13) 0.08644(10) 0.35601(10) 0.0181(3) Uani 1 1 d . . . . .
C44 C 0.53325(13) 0.04729(10) 0.23440(9) 0.0168(3) Uani 1 1 d . . . . .
C45 C 0.35581(14) -0.00168(13) 0.26255(12) 0.0270(4) Uani 1 1 d . . . . .
H45A H 0.347309 -0.035585 0.309365 0.041 Uiso 1 1 calc R U . . .
H45B H 0.355631 -0.044097 0.218913 0.041 Uiso 1 1 calc R U . . .
H45C H 0.295770 0.041355 0.246380 0.041 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'
N N 0.0061 0.0033 '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
C42 Pd1 C41 38.96(6) . . ?
C42 Pd1 P1 101.95(4) . . ?
C41 Pd1 P1 140.87(4) . . ?
C42 Pd1 P2 153.05(4) . . ?
C41 Pd1 P2 114.10(4) . . ?
P1 Pd1 P2 105.003(14) . . ?
C5 Fe1 C1 41.67(6) . . ?
C5 Fe1 C7 138.04(6) . . ?
C1 Fe1 C7 110.61(6) . . ?
C5 Fe1 C6 109.39(6) . . ?
C1 Fe1 C6 110.70(6) . . ?
C7 Fe1 C6 41.31(6) . . ?
C5 Fe1 C10 110.56(6) . . ?
C1 Fe1 C10 139.70(6) . . ?
C7 Fe1 C10 68.77(6) . . ?
C6 Fe1 C10 41.06(6) . . ?
C5 Fe1 C2 69.12(6) . . ?
C1 Fe1 C2 41.00(6) . . ?
C7 Fe1 C2 112.54(6) . . ?
C6 Fe1 C2 140.50(6) . . ?
C10 Fe1 C2 178.43(6) . . ?
C5 Fe1 C9 139.42(6) . . ?
C1 Fe1 C9 178.83(7) . . ?
C7 Fe1 C9 68.27(6) . . ?
C6 Fe1 C9 68.75(6) . . ?
C10 Fe1 C9 40.50(6) . . ?
C2 Fe1 C9 138.84(6) . . ?
C5 Fe1 C4 40.67(6) . . ?
C1 Fe1 C4 68.83(6) . . ?
C7 Fe1 C4 178.53(6) . . ?
C6 Fe1 C4 137.43(6) . . ?
C10 Fe1 C4 110.71(6) . . ?
C2 Fe1 C4 68.00(6) . . ?
C9 Fe1 C4 112.30(7) . . ?
C5 Fe1 C8 178.28(6) . . ?
C1 Fe1 C8 138.66(6) . . ?
C7 Fe1 C8 40.64(6) . . ?
C6 Fe1 C8 68.89(6) . . ?
C10 Fe1 C8 68.15(6) . . ?
C2 Fe1 C8 112.20(6) . . ?
C9 Fe1 C8 40.23(7) . . ?
C4 Fe1 C8 140.63(6) . . ?
C5 Fe1 C3 68.43(6) . . ?
C1 Fe1 C3 68.46(6) . . ?
C7 Fe1 C3 141.03(6) . . ?
C6 Fe1 C3 177.60(6) . . ?
C10 Fe1 C3 138.25(6) . . ?
C2 Fe1 C3 40.18(6) . . ?
C9 Fe1 C3 112.13(6) . . ?
C4 Fe1 C3 40.23(6) . . ?
C8 Fe1 C3 113.29(6) . . ?
C1 P1 C17 104.38(7) . . ?
C1 P1 C11 101.97(7) . . ?
C17 P1 C11 102.96(7) . . ?
C1 P1 Pd1 119.31(5) . . ?
C17 P1 Pd1 111.22(5) . . ?
C11 P1 Pd1 115.19(5) . . ?
C6 P2 C29 103.46(7) . . ?
C6 P2 C23 101.99(7) . . ?
C29 P2 C23 100.92(7) . . ?
C6 P2 Pd1 118.29(5) . . ?
C29 P2 Pd1 113.13(5) . . ?
C23 P2 Pd1 116.73(5) . . ?
C2 C1 C5 107.40(13) . . ?
C2 C1 P1 128.55(11) . . ?
C5 C1 P1 124.05(11) . . ?
C2 C1 Fe1 70.46(8) . . ?
C5 C1 Fe1 69.08(8) . . ?
P1 C1 Fe1 125.29(8) . . ?
C3 C2 C1 108.12(13) . . ?
C3 C2 Fe1 70.40(8) . . ?
C1 C2 Fe1 68.53(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 108.43(13) . . ?
C2 C3 Fe1 69.43(8) . . ?
C4 C3 Fe1 69.49(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.45(14) . . ?
C3 C4 Fe1 70.28(9) . . ?
C5 C4 Fe1 68.52(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 107.59(13) . . ?
C4 C5 Fe1 70.81(9) . . ?
C1 C5 Fe1 69.25(8) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 125.3 . . ?
C10 C6 C7 107.03(13) . . ?
C10 C6 P2 128.70(12) . . ?
C7 C6 P2 124.27(12) . . ?
C10 C6 Fe1 69.92(8) . . ?
C7 C6 Fe1 69.33(8) . . ?
P2 C6 Fe1 126.12(8) . . ?
C8 C7 C6 108.30(14) . . ?
C8 C7 Fe1 70.65(9) . . ?
C6 C7 Fe1 69.36(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 107.96(14) . . ?
C9 C8 Fe1 69.69(9) . . ?
C7 C8 Fe1 68.71(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.53(14) . . ?
C8 C9 Fe1 70.08(9) . . ?
C10 C9 Fe1 69.44(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 108.18(14) . . ?
C9 C10 Fe1 70.06(9) . . ?
C6 C10 Fe1 69.01(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.6 . . ?
C16 C11 C12 119.24(14) . . ?
C16 C11 P1 121.30(11) . . ?
C12 C11 P1 119.28(12) . . ?
C13 C12 C11 119.70(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.22(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.39(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.72(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.71(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 119.19(14) . . ?
C18 C17 P1 117.78(12) . . ?
C22 C17 P1 122.97(12) . . ?
C17 C18 C19 120.76(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.56(15) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.23(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.29(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 119.97(15) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.07(14) . . ?
C24 C23 P2 123.87(12) . . ?
C28 C23 P2 117.05(11) . . ?
C25 C24 C23 120.02(15) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.30(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.92(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.25(15) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.41(15) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.89(14) . . ?
C30 C29 P2 119.34(12) . . ?
C34 C29 P2 121.70(12) . . ?
C31 C30 C29 120.52(15) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.21(16) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.17(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.54(17) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 120.66(16) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C43 N41 C44 111.39(13) . . ?
C43 N41 C45 123.39(14) . . ?
C44 N41 C45 124.19(14) . . ?
C42 C41 C44 107.86(13) . . ?
C42 C41 Pd1 68.81(8) . . ?
C44 C41 Pd1 108.78(10) . . ?
C42 C41 H41 126.5 . . ?
C44 C41 H41 119.0 . . ?
Pd1 C41 H41 114.5 . . ?
C41 C42 C43 107.16(13) . . ?
C41 C42 Pd1 72.23(9) . . ?
C43 C42 Pd1 106.58(10) . . ?
C41 C42 H42 127.9 . . ?
C43 C42 H42 116.6 . . ?
Pd1 C42 H42 117.2 . . ?
O41 C43 N41 123.52(15) . . ?
O41 C43 C42 129.74(16) . . ?
N41 C43 C42 106.73(13) . . ?
O42 C44 N41 123.65(15) . . ?
O42 C44 C41 129.82(15) . . ?
N41 C44 C41 106.51(13) . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 C42 2.1105(15) . ?
Pd1 C41 2.1555(15) . ?
Pd1 P1 2.3080(4) . ?
Pd1 P2 2.3247(4) . ?
Fe1 C5 2.0325(15) . ?
Fe1 C1 2.0348(14) . ?
Fe1 C7 2.0401(15) . ?
Fe1 C6 2.0404(15) . ?
Fe1 C10 2.0526(15) . ?
Fe1 C2 2.0606(14) . ?
Fe1 C9 2.0608(15) . ?
Fe1 C4 2.0629(16) . ?
Fe1 C8 2.0659(16) . ?
Fe1 C3 2.0734(15) . ?
P1 C1 1.8038(15) . ?
P1 C17 1.8213(15) . ?
P1 C11 1.8283(15) . ?
P2 C6 1.8101(15) . ?
P2 C29 1.8270(15) . ?
P2 C23 1.8327(15) . ?
C1 C2 1.435(2) . ?
C1 C5 1.447(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(2) . ?
C6 C7 1.439(2) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.399(2) . ?
C23 C28 1.399(2) . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.384(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O41 C43 1.218(2) . ?
O42 C44 1.217(2) . ?
N41 C43 1.395(2) . ?
N41 C44 1.407(2) . ?
N41 C45 1.450(2) . ?
C41 C42 1.423(2) . ?
C41 C44 1.474(2) . ?
C41 H41 0.9537 . ?
C42 C43 1.487(2) . ?
C42 H42 0.9397 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
