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#$Date: 2022-09-07 01:52:40 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711190.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_7711190
loop_
_publ_author_name
'Navratil, Michal'
'Cisarova, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and coordination of hybrid phosphinoferrocenes with extended
 donor pendants
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02514K
_journal_year                    2022
_chemical_formula_moiety         'C36 H31 Cl2 Fe N O P2 Pd'
_chemical_formula_sum            'C36 H31 Cl2 Fe N O P2 Pd'
_chemical_formula_weight         788.71
_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
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                91.8200(10)
_cell_angle_beta                 94.5370(10)
_cell_angle_gamma                99.7290(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7041(3)
_cell_length_b                   10.3958(3)
_cell_length_c                   16.2586(5)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.30
_cell_volume                     1609.84(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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  0.0202
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29635
_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         27.491
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0198
_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+1.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6866
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02514k3.cif
_cod_data_source_block           mn413
_cod_database_code               7711190
_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   0.789
_shelx_estimated_absorpt_t_max   0.926
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 0.68835(2) 0.67720(2) 0.72337(2) 0.01461(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55366(4) 0.83746(4) 0.74837(2) 0.02143(8) Uani 1 1 d . . . . .
Cl2 Cl 0.78695(4) 0.50065(4) 0.69024(2) 0.02300(8) Uani 1 1 d . . . . .
Fe1 Fe 1.01785(2) 1.00276(2) 0.77733(2) 0.01846(5) Uani 1 1 d . . . . .
P1 P 0.80980(4) 0.80170(4) 0.62584(2) 0.01636(8) Uani 1 1 d . . . . .
P2 P 0.58743(4) 0.57316(4) 0.83430(2) 0.01534(8) Uani 1 1 d . . . . .
O1 O 0.88021(13) 0.69569(11) 0.97564(8) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.81991(13) 0.85479(12) 0.89473(8) 0.0177(3) Uani 1 1 d . . . . .
H1N H 0.749213 0.871908 0.861491 0.021 Uiso 1 1 d R U . . .
C1 C 0.96006(16) 0.90660(15) 0.87915(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 1.03579(17) 1.03337(16) 0.90299(10) 0.0219(3) Uani 1 1 d . . . . .
H2 H 1.002399 1.099941 0.933079 0.026 Uiso 1 1 calc R U . . .
C3 C 1.17090(18) 1.04180(19) 0.87333(11) 0.0285(4) Uani 1 1 d . . . . .
H3 H 1.243575 1.115991 0.879716 0.034 Uiso 1 1 calc R U . . .
C4 C 1.17902(18) 0.92034(19) 0.83244(11) 0.0281(4) Uani 1 1 d . . . . .
H4 H 1.257784 0.899308 0.807088 0.034 Uiso 1 1 calc R U . . .
C5 C 1.04809(17) 0.83622(16) 0.83636(10) 0.0219(3) Uani 1 1 d . . . . .
H5 H 1.023852 0.748823 0.814375 0.026 Uiso 1 1 calc R U . . .
C6 C 0.89924(16) 0.96005(15) 0.66664(9) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.84267(17) 1.05173(15) 0.71617(10) 0.0205(3) Uani 1 1 d . . . . .
H7 H 0.750980 1.039096 0.734484 0.025 Uiso 1 1 calc R U . . .
C8 C 0.94733(19) 1.16473(16) 0.73314(11) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.937679 1.240774 0.764615 0.031 Uiso 1 1 calc R U . . .
C9 C 1.06914(19) 1.14415(17) 0.69475(11) 0.0278(4) Uani 1 1 d . . . . .
H9 H 1.155033 1.204019 0.696567 0.033 Uiso 1 1 calc R U . . .
C10 C 1.04069(17) 1.01948(17) 0.65345(10) 0.0238(3) Uani 1 1 d . . . . .
H10 H 1.103766 0.981517 0.622432 0.029 Uiso 1 1 calc R U . . .
C11 C 0.69393(16) 0.83165(17) 0.53770(9) 0.0207(3) Uani 1 1 d . . . . .
C12 C 0.70233(18) 0.95387(18) 0.50380(10) 0.0254(3) Uani 1 1 d . . . . .
H12 H 0.764720 1.026923 0.529511 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6191(2) 0.9687(2) 0.43221(11) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.623673 1.052246 0.409575 0.041 Uiso 1 1 calc R U . . .
C14 C 0.53018(19) 0.8625(2) 0.39398(11) 0.0367(5) Uani 1 1 d . . . . .
H14 H 0.475072 0.872962 0.344489 0.044 Uiso 1 1 calc R U . . .
C15 C 0.52057(19) 0.7403(2) 0.42737(11) 0.0354(4) Uani 1 1 d . . . . .
H15 H 0.459326 0.667350 0.400685 0.043 Uiso 1 1 calc R U . . .
C16 C 0.60096(18) 0.72498(19) 0.50007(11) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.592561 0.642131 0.524005 0.034 Uiso 1 1 calc R U . . .
C17 C 0.94995(16) 0.73692(15) 0.57839(9) 0.0180(3) Uani 1 1 d . . . . .
C18 C 1.07014(19) 0.72218(19) 0.62720(10) 0.0289(4) Uani 1 1 d . . . . .
H18 H 1.074002 0.737178 0.685349 0.035 Uiso 1 1 calc R U . . .
C19 C 1.18431(18) 0.68594(18) 0.59221(11) 0.0275(4) Uani 1 1 d . . . . .
H19 H 1.267613 0.680790 0.625882 0.033 Uiso 1 1 calc R U . . .
C20 C 1.17669(18) 0.65735(18) 0.50832(11) 0.0272(4) Uani 1 1 d . . . . .
H20 H 1.253311 0.629284 0.484304 0.033 Uiso 1 1 calc R U . . .
C21 C 1.0573(2) 0.6697(2) 0.45965(11) 0.0366(5) Uani 1 1 d . . . . .
H21 H 1.052218 0.650764 0.401836 0.044 Uiso 1 1 calc R U . . .
C22 C 0.94430(18) 0.70979(19) 0.49433(11) 0.0283(4) Uani 1 1 d . . . . .
H22 H 0.862756 0.718538 0.460066 0.034 Uiso 1 1 calc R U . . .
C23 C 0.79097(17) 0.74355(15) 0.93602(9) 0.0197(3) Uani 1 1 d . . . . .
C24 C 0.63679(16) 0.68111(15) 0.92836(9) 0.0197(3) Uani 1 1 d . . . . .
H24A H 0.578650 0.750759 0.927303 0.024 Uiso 1 1 calc R U . . .
H24B H 0.616499 0.629642 0.977506 0.024 Uiso 1 1 calc R U . . .
C25 C 0.39798(16) 0.54549(15) 0.82539(10) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.32925(18) 0.50336(17) 0.74863(11) 0.0259(3) Uani 1 1 d . . . . .
H26 H 0.381628 0.493534 0.702572 0.031 Uiso 1 1 calc R U . . .
C27 C 0.18365(19) 0.47568(18) 0.73950(12) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.136419 0.446897 0.687049 0.037 Uiso 1 1 calc R U . . .
C28 C 0.10720(17) 0.48982(17) 0.80634(13) 0.0295(4) Uani 1 1 d . . . . .
H28 H 0.007613 0.470399 0.799780 0.035 Uiso 1 1 calc R U . . .
C29 C 0.17482(18) 0.53189(18) 0.88231(12) 0.0297(4) Uani 1 1 d . . . . .
H29 H 0.121792 0.541577 0.928097 0.036 Uiso 1 1 calc R U . . .
C30 C 0.32043(17) 0.56033(17) 0.89242(11) 0.0246(3) Uani 1 1 d . . . . .
H30 H 0.366923 0.589827 0.944942 0.030 Uiso 1 1 calc R U . . .
C31 C 0.63002(16) 0.41545(15) 0.86308(10) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.53248(19) 0.30108(18) 0.84924(15) 0.0388(5) Uani 1 1 d . . . . .
H32 H 0.441528 0.304254 0.823945 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5670(2) 0.18197(19) 0.87214(17) 0.0481(6) Uani 1 1 d . . . . .
H33 H 0.500171 0.104026 0.861567 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6980(2) 0.17672(19) 0.91016(14) 0.0361(4) Uani 1 1 d . . . . .
H34 H 0.720338 0.095745 0.927503 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7964(2) 0.28948(19) 0.92294(12) 0.0324(4) Uani 1 1 d . . . . .
H35 H 0.887155 0.285946 0.948384 0.039 Uiso 1 1 calc R U . . .
C36 C 0.76298(18) 0.40788(17) 0.89870(11) 0.0266(4) Uani 1 1 d . . . . .
H36 H 0.831940 0.484777 0.906560 0.032 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'
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
Cl2 Pd1 Cl1 170.768(15) . . ?
Cl2 Pd1 P2 91.554(14) . . ?
Cl1 Pd1 P2 85.940(14) . . ?
Cl2 Pd1 P1 91.475(15) . . ?
Cl1 Pd1 P1 92.197(14) . . ?
P2 Pd1 P1 171.934(15) . . ?
C1 Fe1 C2 40.84(6) . . ?
C1 Fe1 C9 163.89(7) . . ?
C2 Fe1 C9 124.97(7) . . ?
C1 Fe1 C7 108.53(6) . . ?
C2 Fe1 C7 115.79(7) . . ?
C9 Fe1 C7 68.41(7) . . ?
C1 Fe1 C3 68.29(7) . . ?
C2 Fe1 C3 40.65(7) . . ?
C9 Fe1 C3 105.51(7) . . ?
C7 Fe1 C3 148.24(7) . . ?
C1 Fe1 C8 126.89(7) . . ?
C2 Fe1 C8 104.42(7) . . ?
C9 Fe1 C8 40.64(7) . . ?
C7 Fe1 C8 40.56(6) . . ?
C3 Fe1 C8 114.39(8) . . ?
C1 Fe1 C6 120.13(6) . . ?
C2 Fe1 C6 151.37(6) . . ?
C9 Fe1 C6 68.68(7) . . ?
C7 Fe1 C6 40.95(6) . . ?
C3 Fe1 C6 167.90(7) . . ?
C8 Fe1 C6 68.65(7) . . ?
C1 Fe1 C10 154.81(7) . . ?
C2 Fe1 C10 163.87(7) . . ?
C9 Fe1 C10 40.36(7) . . ?
C7 Fe1 C10 68.66(6) . . ?
C3 Fe1 C10 127.77(7) . . ?
C8 Fe1 C10 68.26(7) . . ?
C6 Fe1 C10 41.14(6) . . ?
C1 Fe1 C5 40.71(6) . . ?
C2 Fe1 C5 68.59(7) . . ?
C9 Fe1 C5 152.50(7) . . ?
C7 Fe1 C5 131.17(7) . . ?
C3 Fe1 C5 68.14(7) . . ?
C8 Fe1 C5 166.82(7) . . ?
C6 Fe1 C5 111.78(6) . . ?
C10 Fe1 C5 121.34(7) . . ?
C1 Fe1 C4 68.22(7) . . ?
C2 Fe1 C4 68.45(7) . . ?
C9 Fe1 C4 117.43(7) . . ?
C7 Fe1 C4 169.99(7) . . ?
C3 Fe1 C4 40.55(7) . . ?
C8 Fe1 C4 149.01(7) . . ?
C6 Fe1 C4 131.61(7) . . ?
C10 Fe1 C4 109.95(7) . . ?
C5 Fe1 C4 40.37(7) . . ?
C6 P1 C11 106.30(8) . . ?
C6 P1 C17 101.95(7) . . ?
C11 P1 C17 103.41(7) . . ?
C6 P1 Pd1 113.50(5) . . ?
C11 P1 Pd1 112.08(5) . . ?
C17 P1 Pd1 118.32(5) . . ?
C25 P2 C31 103.63(7) . . ?
C25 P2 C24 103.97(7) . . ?
C31 P2 C24 105.07(7) . . ?
C25 P2 Pd1 114.27(5) . . ?
C31 P2 Pd1 119.69(5) . . ?
C24 P2 Pd1 108.77(5) . . ?
C23 N1 C1 120.67(13) . . ?
C23 N1 H1N 114.7 . . ?
C1 N1 H1N 119.7 . . ?
N1 C1 C5 124.08(14) . . ?
N1 C1 C2 127.07(14) . . ?
C5 C1 C2 108.85(14) . . ?
N1 C1 Fe1 125.28(10) . . ?
C5 C1 Fe1 70.76(9) . . ?
C2 C1 Fe1 70.25(9) . . ?
C1 C2 C3 107.14(15) . . ?
C1 C2 Fe1 68.91(9) . . ?
C3 C2 Fe1 69.74(10) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
Fe1 C2 H2 126.5 . . ?
C2 C3 C4 108.59(15) . . ?
C2 C3 Fe1 69.61(9) . . ?
C4 C3 Fe1 70.34(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 125.9 . . ?
C5 C4 C3 107.78(15) . . ?
C5 C4 Fe1 69.58(9) . . ?
C3 C4 Fe1 69.11(10) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 C4 107.64(15) . . ?
C1 C5 Fe1 68.53(9) . . ?
C4 C5 Fe1 70.05(10) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 126.8 . . ?
C7 C6 C10 107.07(14) . . ?
C7 C6 P1 126.80(12) . . ?
C10 C6 P1 126.11(12) . . ?
C7 C6 Fe1 69.39(9) . . ?
C10 C6 Fe1 69.49(9) . . ?
P1 C6 Fe1 127.42(8) . . ?
C8 C7 C6 108.26(14) . . ?
C8 C7 Fe1 69.84(9) . . ?
C6 C7 Fe1 69.66(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.10(15) . . ?
C7 C8 Fe1 69.60(9) . . ?
C9 C8 Fe1 69.56(10) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 108.47(15) . . ?
C10 C9 Fe1 70.02(9) . . ?
C8 C9 Fe1 69.81(9) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.09(15) . . ?
C9 C10 Fe1 69.62(10) . . ?
C6 C10 Fe1 69.37(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.6 . . ?
C12 C11 C16 119.78(15) . . ?
C12 C11 P1 122.31(13) . . ?
C16 C11 P1 117.74(13) . . ?
C13 C12 C11 119.83(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.25(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.41(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.82(19) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 119.86(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 118.64(15) . . ?
C22 C17 P1 121.93(12) . . ?
C18 C17 P1 119.30(12) . . ?
C19 C18 C17 120.94(16) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.83(16) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.59(16) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.61(17) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.31(16) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O1 C23 N1 123.49(15) . . ?
O1 C23 C24 122.14(14) . . ?
N1 C23 C24 114.36(13) . . ?
C23 C24 P2 112.53(11) . . ?
C23 C24 H24A 109.1 . . ?
P2 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
P2 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 119.77(15) . . ?
C26 C25 P2 117.60(12) . . ?
C30 C25 P2 122.59(13) . . ?
C27 C26 C25 119.71(17) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.28(17) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.17(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.26(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.81(17) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C36 C31 C32 118.64(15) . . ?
C36 C31 P2 119.89(12) . . ?
C32 C31 P2 121.47(13) . . ?
C31 C32 C33 120.48(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.16(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.78(17) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.07(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.80(16) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
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 Cl2 2.2775(4) . ?
Pd1 Cl1 2.3294(4) . ?
Pd1 P2 2.3296(4) . ?
Pd1 P1 2.3429(4) . ?
Fe1 C1 2.0289(15) . ?
Fe1 C2 2.0467(16) . ?
Fe1 C9 2.0481(17) . ?
Fe1 C7 2.0482(16) . ?
Fe1 C3 2.0484(17) . ?
Fe1 C8 2.0514(17) . ?
Fe1 C6 2.0518(16) . ?
Fe1 C10 2.0533(16) . ?
Fe1 C5 2.0585(16) . ?
Fe1 C4 2.0647(17) . ?
P1 C6 1.8055(17) . ?
P1 C11 1.8183(16) . ?
P1 C17 1.8278(16) . ?
P2 C25 1.8056(15) . ?
P2 C31 1.8234(16) . ?
P2 C24 1.8496(16) . ?
O1 C23 1.221(2) . ?
N1 C23 1.355(2) . ?
N1 C1 1.4211(19) . ?
N1 H1N 0.8850 . ?
C1 C5 1.422(2) . ?
C1 C2 1.422(2) . ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(2) . ?
C6 C10 1.442(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.382(2) . ?
C17 C18 1.391(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.389(2) . ?
C25 C30 1.391(2) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(2) . ?
C31 C32 1.389(2) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
