#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:57:23 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061938.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_7061938
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         'C35 H52 Cl2 Fe O P2 Pd, 1.5(C4 H10 O)'
_chemical_formula_sum            'C41 H67 Cl2 Fe O2.5 P2 Pd'
_chemical_formula_weight         895.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7264(5)
_cell_length_b                   19.7632(8)
_cell_length_c                   17.7941(8)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     4078.4(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.85
_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    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+7.3479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8625
_reflns_number_total             9305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04270c2.cif
_cod_data_source_block           pv539r_sq
_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C41 H67 Cl2 Fe O2.50 P2 Pd'
_cod_database_code               7061938
_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   0.706
_shelx_estimated_absorpt_t_max   0.851
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd Pd 0.28895(2) 0.27167(2) 0.30687(2) 0.03422(6) Uani 1 1 d . . . . .
Cl1 Cl 0.27929(8) 0.15656(5) 0.27323(5) 0.0600(2) Uani 1 1 d . . . . .
Cl2 Cl 0.19724(6) 0.29594(5) 0.18319(4) 0.0538(2) Uani 1 1 d . . . . .
Fe Fe 0.36190(3) 0.36256(2) 0.54293(2) 0.03693(10) Uani 1 1 d . . . . .
P1 P 0.30611(5) 0.38799(4) 0.31643(4) 0.03263(14) Uani 1 1 d . . . . .
P2 P 0.36527(5) 0.22628(3) 0.42265(4) 0.02921(13) Uani 1 1 d . . . . .
O1 O 0.41703(18) 0.48398(11) 0.40583(15) 0.0572(6) Uani 1 1 d . . . . .
C1 C 0.2828(2) 0.43106(13) 0.47053(15) 0.0349(5) Uani 1 1 d . . . . .
C2 C 0.3192(3) 0.46189(15) 0.54402(18) 0.0476(7) Uani 1 1 d . . . . .
H2 H 0.371391 0.498644 0.554198 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2635(3) 0.42779(16) 0.59754(18) 0.0535(8) Uani 1 1 d . . . . .
H3 H 0.271540 0.437945 0.650245 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1939(3) 0.37615(16) 0.56059(17) 0.0461(7) Uani 1 1 d . . . . .
H4 H 0.147626 0.345575 0.584152 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2046(2) 0.37751(14) 0.48186(15) 0.0360(6) Uani 1 1 d . . . . .
H5 H 0.166708 0.348233 0.443763 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4255(2) 0.27731(12) 0.50294(14) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.5055(2) 0.33165(13) 0.50076(17) 0.0387(6) Uani 1 1 d . . . . .
H7 H 0.532429 0.348318 0.456490 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5379(3) 0.35648(16) 0.5755(2) 0.0559(9) Uani 1 1 d . . . . .
H8 H 0.589482 0.392882 0.589720 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4811(3) 0.31837(17) 0.62454(18) 0.0594(10) Uani 1 1 d . . . . .
H9 H 0.487812 0.324499 0.677961 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4121(3) 0.26920(15) 0.58189(16) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.365133 0.236494 0.601638 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3439(2) 0.44025(13) 0.40625(16) 0.0365(6) Uani 1 1 d . . . . .
C12 C 0.1766(2) 0.43572(16) 0.27298(15) 0.0404(6) Uani 1 1 d . . . . .
H12 H 0.171181 0.428820 0.216888 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1843(3) 0.51214(18) 0.28545(18) 0.0519(8) Uani 1 1 d . . . . .
H13A H 0.257347 0.529413 0.271032 0.062 Uiso 1 1 calc R U . . .
H13B H 0.183736 0.522550 0.339811 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0811(3) 0.5468(2) 0.2367(2) 0.0668(11) Uani 1 1 d . . . . .
H14A H 0.084438 0.596128 0.246311 0.080 Uiso 1 1 calc R U . . .
H14B H 0.085591 0.539257 0.182249 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0329(3) 0.5188(3) 0.2554(2) 0.0839(15) Uani 1 1 d . . . . .
H15A H -0.041291 0.531056 0.308193 0.101 Uiso 1 1 calc R U . . .
H15B H -0.097533 0.539650 0.221073 0.101 Uiso 1 1 calc R U . . .
C16 C -0.0390(3) 0.4428(3) 0.2467(2) 0.0761(14) Uani 1 1 d . . . . .
H16A H -0.039931 0.430849 0.192574 0.091 Uiso 1 1 calc R U . . .
H16B H -0.111686 0.426249 0.262293 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0634(2) 0.4078(2) 0.29480(18) 0.0564(9) Uani 1 1 d . . . . .
H17A H 0.059150 0.358377 0.285926 0.068 Uiso 1 1 calc R U . . .
H17B H 0.061026 0.416186 0.349400 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4304(4) 0.4246(3) 0.2733(3) 0.0285(11) Uani 0.578(7) 1 d . . P A 1
H18 H 0.447587 0.470518 0.295859 0.034 Uiso 0.578(7) 1 calc R U P A 1
C19 C 0.539(2) 0.3797(10) 0.2956(13) 0.050(5) Uani 0.578(7) 1 d . . P A 1
H19A H 0.554747 0.375659 0.351633 0.060 Uiso 0.578(7) 1 calc R U P A 1
H19B H 0.523243 0.333779 0.274296 0.060 Uiso 0.578(7) 1 calc R U P A 1
C20 C 0.6425(4) 0.4089(4) 0.2667(3) 0.0524(19) Uani 0.578(7) 1 d . . P A 1
H20A H 0.708340 0.377437 0.279366 0.063 Uiso 0.578(7) 1 calc R U P A 1
H20B H 0.663435 0.452211 0.293100 0.063 Uiso 0.578(7) 1 calc R U P A 1
C21 C 0.6228(9) 0.4211(5) 0.1816(5) 0.042(2) Uani 0.578(7) 1 d . . P A 1
H21A H 0.615472 0.377087 0.154778 0.051 Uiso 0.578(7) 1 calc R U P A 1
H21B H 0.690192 0.445099 0.166867 0.051 Uiso 0.578(7) 1 calc R U P A 1
C22 C 0.5086(17) 0.4651(9) 0.1561(12) 0.040(4) Uani 0.578(7) 1 d . . P A 1
H22A H 0.520078 0.511752 0.176140 0.048 Uiso 0.578(7) 1 calc R U P A 1
H22B H 0.492391 0.467569 0.099972 0.048 Uiso 0.578(7) 1 calc R U P A 1
C23 C 0.4078(4) 0.4324(3) 0.1867(3) 0.0365(13) Uani 0.578(7) 1 d . . P A 1
H23A H 0.393091 0.387265 0.163135 0.044 Uiso 0.578(7) 1 calc R U P A 1
H23B H 0.337924 0.460347 0.172311 0.044 Uiso 0.578(7) 1 calc R U P A 1
C18A C 0.4129(5) 0.3990(4) 0.2490(4) 0.0244(14) Uani 0.422(7) 1 d . . P A 2
H18A H 0.387606 0.368983 0.204430 0.029 Uiso 0.422(7) 1 calc R U P A 2
C19A C 0.530(2) 0.3726(10) 0.2871(14) 0.025(3) Uani 0.422(7) 1 d . . P A 2
H19C H 0.521324 0.326066 0.305966 0.030 Uiso 0.422(7) 1 calc R U P A 2
H19D H 0.559316 0.401675 0.331058 0.030 Uiso 0.422(7) 1 calc R U P A 2
C20A C 0.6173(6) 0.3728(4) 0.2290(4) 0.0371(17) Uani 0.422(7) 1 d . . P A 2
H20C H 0.693207 0.356067 0.253779 0.044 Uiso 0.422(7) 1 calc R U P A 2
H20D H 0.589509 0.342533 0.185858 0.044 Uiso 0.422(7) 1 calc R U P A 2
C21A C 0.6288(12) 0.4437(7) 0.2009(7) 0.040(2) Uani 0.422(7) 1 d . . P A 2
H21C H 0.660629 0.473145 0.243954 0.048 Uiso 0.422(7) 1 calc R U P A 2
H21D H 0.683268 0.444176 0.163370 0.048 Uiso 0.422(7) 1 calc R U P A 2
C22A C 0.521(2) 0.4693(12) 0.1668(15) 0.034(4) Uani 0.422(7) 1 d . . P A 2
H22C H 0.494052 0.442090 0.120900 0.041 Uiso 0.422(7) 1 calc R U P A 2
H22D H 0.532233 0.516269 0.149880 0.041 Uiso 0.422(7) 1 calc R U P A 2
C23A C 0.4238(5) 0.4698(4) 0.2182(4) 0.0323(17) Uani 0.422(7) 1 d . . P A 2
H23C H 0.443395 0.502114 0.260589 0.039 Uiso 0.422(7) 1 calc R U P A 2
H23D H 0.349774 0.483908 0.188129 0.039 Uiso 0.422(7) 1 calc R U P A 2
C24 C 0.4886(2) 0.16986(13) 0.41329(15) 0.0344(5) Uani 1 1 d . . . . .
H24 H 0.455972 0.126251 0.391172 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5629(2) 0.15305(14) 0.48963(17) 0.0393(6) Uani 1 1 d . . . . .
H25A H 0.599989 0.194806 0.512199 0.047 Uiso 1 1 calc R U . . .
H25B H 0.513341 0.134622 0.525229 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6556(2) 0.10106(15) 0.47788(19) 0.0463(7) Uani 1 1 d . . . . .
H26A H 0.704235 0.091544 0.527109 0.056 Uiso 1 1 calc R U . . .
H26B H 0.618322 0.058240 0.458658 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7307(2) 0.12742(17) 0.4215(2) 0.0532(8) Uani 1 1 d . . . . .
H27A H 0.786665 0.091969 0.412294 0.064 Uiso 1 1 calc R U . . .
H27B H 0.774850 0.167198 0.443641 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6591(3) 0.14752(17) 0.3461(2) 0.0518(8) Uani 1 1 d . . . . .
H28A H 0.622738 0.106697 0.320688 0.062 Uiso 1 1 calc R U . . .
H28B H 0.710093 0.167675 0.312465 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5655(2) 0.19849(15) 0.35853(17) 0.0410(6) Uani 1 1 d . . . . .
H29A H 0.517895 0.209122 0.309245 0.049 Uiso 1 1 calc R U . . .
H29B H 0.601948 0.240959 0.379581 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2529(2) 0.17545(15) 0.4604(2) 0.0493(8) Uani 1 1 d . . . . .
H30 H 0.265374 0.191751 0.514150 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1348(2) 0.19867(18) 0.4379(3) 0.0717(13) Uani 1 1 d . . . . .
H31A H 0.117069 0.195997 0.381817 0.086 Uiso 1 1 calc R U . . .
H31B H 0.131155 0.246991 0.451996 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0428(2) 0.16222(16) 0.4702(2) 0.0594(10) Uani 1 1 d . . . . .
H32A H 0.032149 0.184865 0.518348 0.071 Uiso 1 1 calc R U . . .
H32B H -0.030034 0.167646 0.434731 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0598(3) 0.09047(19) 0.4858(3) 0.0799(14) Uani 1 1 d . . . . .
H33A H 0.026819 0.065161 0.439608 0.096 Uiso 1 1 calc R U . . .
H33B H 0.014678 0.077977 0.526534 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1784(3) 0.06744(16) 0.5084(2) 0.0526(8) Uani 1 1 d . . . . .
H34A H 0.181731 0.018740 0.495902 0.063 Uiso 1 1 calc R U . . .
H34B H 0.196804 0.071585 0.564328 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2711(3) 0.10300(16) 0.4740(2) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.345146 0.096782 0.507938 0.070 Uiso 1 1 calc R U . . .
H35B H 0.278409 0.080896 0.424976 0.070 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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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
P2 Pd P1 107.66(2) . . ?
P2 Pd Cl1 81.29(3) . . ?
P1 Pd Cl1 168.95(3) . . ?
P2 Pd Cl2 168.52(3) . . ?
P1 Pd Cl2 83.62(3) . . ?
Cl1 Pd Cl2 87.76(3) . . ?
C1 Fe C6 119.95(11) . . ?
C1 Fe C5 41.82(11) . . ?
C6 Fe C5 106.78(11) . . ?
C1 Fe C2 42.16(11) . . ?
C6 Fe C2 156.70(12) . . ?
C5 Fe C2 69.88(11) . . ?
C1 Fe C10 156.92(12) . . ?
C6 Fe C10 41.90(10) . . ?
C5 Fe C10 120.88(13) . . ?
C2 Fe C10 159.69(12) . . ?
C1 Fe C7 107.19(11) . . ?
C6 Fe C7 41.36(10) . . ?
C5 Fe C7 125.81(11) . . ?
C2 Fe C7 120.88(13) . . ?
C10 Fe C7 68.82(12) . . ?
C1 Fe C9 160.88(14) . . ?
C6 Fe C9 69.25(11) . . ?
C5 Fe C9 156.07(15) . . ?
C2 Fe C9 123.22(12) . . ?
C10 Fe C9 40.45(13) . . ?
C7 Fe C9 67.65(14) . . ?
C1 Fe C4 69.33(12) . . ?
C6 Fe C4 125.16(12) . . ?
C5 Fe C4 40.90(11) . . ?
C2 Fe C4 68.20(13) . . ?
C10 Fe C4 107.63(13) . . ?
C7 Fe C4 163.34(12) . . ?
C9 Fe C4 120.93(15) . . ?
C1 Fe C8 124.71(13) . . ?
C6 Fe C8 69.10(11) . . ?
C5 Fe C8 162.92(14) . . ?
C2 Fe C8 106.99(13) . . ?
C10 Fe C8 67.86(14) . . ?
C7 Fe C8 40.38(12) . . ?
C9 Fe C8 39.59(15) . . ?
C4 Fe C8 154.87(14) . . ?
C1 Fe C3 69.06(12) . . ?
C6 Fe C3 161.73(13) . . ?
C5 Fe C3 68.44(12) . . ?
C2 Fe C3 40.11(14) . . ?
C10 Fe C3 124.14(13) . . ?
C7 Fe C3 155.55(13) . . ?
C9 Fe C3 107.55(13) . . ?
C4 Fe C3 39.91(13) . . ?
C8 Fe C3 120.63(14) . . ?
C12 P1 C18A 105.0(2) . . ?
C12 P1 C18 105.59(18) . . ?
C12 P1 C11 98.56(13) . . ?
C18A P1 C11 112.4(3) . . ?
C18 P1 C11 92.0(2) . . ?
C12 P1 Pd 114.68(10) . . ?
C18A P1 Pd 97.3(3) . . ?
C18 P1 Pd 114.6(2) . . ?
C11 P1 Pd 127.56(8) . . ?
C6 P2 C24 100.84(12) . . ?
C6 P2 C30 103.37(15) . . ?
C24 P2 C30 108.16(13) . . ?
C6 P2 Pd 123.03(8) . . ?
C24 P2 Pd 111.05(9) . . ?
C30 P2 Pd 109.32(11) . . ?
C5 C1 C11 127.2(2) . . ?
C5 C1 C2 107.0(3) . . ?
C11 C1 C2 123.1(3) . . ?
C5 C1 Fe 69.83(15) . . ?
C11 C1 Fe 110.95(18) . . ?
C2 C1 Fe 69.92(15) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe 71.46(17) . . ?
C1 C2 Fe 67.91(15) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 Fe 68.44(18) . . ?
C4 C3 Fe 69.73(17) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe C3 H3 128.0 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe 70.36(19) . . ?
C5 C4 Fe 68.10(16) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe 71.00(17) . . ?
C1 C5 Fe 68.35(14) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 106.0(2) . . ?
C7 C6 P2 125.4(2) . . ?
C10 C6 P2 128.4(2) . . ?
C7 C6 Fe 70.13(16) . . ?
C10 C6 Fe 69.54(15) . . ?
P2 C6 Fe 128.69(13) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe 70.83(19) . . ?
C6 C7 Fe 68.51(15) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe 69.9(2) . . ?
C7 C8 Fe 68.79(16) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 108.9(3) . . ?
C8 C9 Fe 70.48(17) . . ?
C10 C9 Fe 68.70(17) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe 70.85(17) . . ?
C6 C10 Fe 68.56(15) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.2 . . ?
O1 C11 C1 121.6(3) . . ?
O1 C11 P1 117.2(2) . . ?
C1 C11 P1 121.03(18) . . ?
C13 C12 C17 110.7(3) . . ?
C13 C12 P1 114.5(2) . . ?
C17 C12 P1 113.3(2) . . ?
C13 C12 H12 105.9 . . ?
C17 C12 H12 105.9 . . ?
P1 C12 H12 105.9 . . ?
C12 C13 C14 109.4(3) . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 110.9(3) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.6(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.7(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 109.3(3) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 C19 109.1(9) . . ?
C23 C18 P1 114.7(4) . . ?
C19 C18 P1 109.1(8) . . ?
C23 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
P1 C18 H18 107.9 . . ?
C20 C19 C18 111.5(12) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.9(10) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 111.5(9) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.2(11) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C18 112.1(10) . . ?
C22 C23 H23A 109.2 . . ?
C18 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C18 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23A C18A C19A 110.9(9) . . ?
C23A C18A P1 116.1(5) . . ?
C19A C18A P1 108.6(10) . . ?
C23A C18A H18A 106.9 . . ?
C19A C18A H18A 106.9 . . ?
P1 C18A H18A 106.9 . . ?
C18A C19A C20A 109.9(15) . . ?
C18A C19A H19C 109.7 . . ?
C20A C19A H19C 109.7 . . ?
C18A C19A H19D 109.7 . . ?
C20A C19A H19D 109.7 . . ?
H19C C19A H19D 108.2 . . ?
C21A C20A C19A 108.9(10) . . ?
C21A C20A H20C 109.9 . . ?
C19A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
C19A C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
C22A C21A C20A 111.0(12) . . ?
C22A C21A H21C 109.4 . . ?
C20A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
C20A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
C21A C22A C23A 115.7(16) . . ?
C21A C22A H22C 108.3 . . ?
C23A C22A H22C 108.3 . . ?
C21A C22A H22D 108.3 . . ?
C23A C22A H22D 108.3 . . ?
H22C C22A H22D 107.4 . . ?
C18A C23A C22A 108.3(10) . . ?
C18A C23A H23C 110.0 . . ?
C22A C23A H23C 110.0 . . ?
C18A C23A H23D 110.0 . . ?
C22A C23A H23D 110.0 . . ?
H23C C23A H23D 108.4 . . ?
C29 C24 C25 109.4(2) . . ?
C29 C24 P2 112.08(19) . . ?
C25 C24 P2 113.47(18) . . ?
C29 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
P2 C24 H24 107.2 . . ?
C26 C25 C24 110.2(2) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.6(3) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 110.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 110.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C35 117.6(3) . . ?
C31 C30 P2 115.2(2) . . ?
C35 C30 P2 119.7(2) . . ?
C31 C30 H30 99.2 . . ?
C35 C30 H30 99.2 . . ?
P2 C30 H30 99.2 . . ?
C30 C31 C32 117.2(3) . . ?
C30 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 117.0(3) . . ?
C32 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C32 C33 H33B 108.0 . . ?
C34 C33 H33B 108.0 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 117.3(3) . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.2 . . ?
C30 C35 C34 115.5(3) . . ?
C30 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C30 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
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
Pd P2 2.3031(7) . ?
Pd P1 2.3116(8) . ?
Pd Cl1 2.3509(9) . ?
Pd Cl2 2.3516(7) . ?
Fe C1 2.000(3) . ?
Fe C6 2.014(3) . ?
Fe C5 2.019(3) . ?
Fe C2 2.027(3) . ?
Fe C10 2.027(3) . ?
Fe C7 2.036(3) . ?
Fe C9 2.056(3) . ?
Fe C4 2.058(3) . ?
Fe C8 2.063(3) . ?
Fe C3 2.066(3) . ?
P1 C12 1.857(3) . ?
P1 C18A 1.871(6) . ?
P1 C18 1.888(5) . ?
P1 C11 1.900(3) . ?
P2 C6 1.805(3) . ?
P2 C24 1.853(3) . ?
P2 C30 1.860(3) . ?
O1 C11 1.218(3) . ?
C1 C5 1.434(4) . ?
C1 C11 1.448(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.430(4) . ?
C6 C10 1.445(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.527(5) . ?
C12 C17 1.539(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.541(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.533(8) . ?
C18 C19 1.55(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.51(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.60(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18A C23A 1.515(10) . ?
C18A C19A 1.53(3) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.56(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.501(16) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.41(3) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.56(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 C29 1.530(4) . ?
C24 C25 1.537(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.533(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.457(4) . ?
C30 C35 1.462(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.483(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.453(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.462(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.499(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
