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#$Date: 2021-06-05 21:56:40 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706941.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_7706941
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_absolute_configuration ad
_chemical_formula_moiety         'C37 H30 Fe O3 P2 Pd'
_chemical_formula_sum            'C37 H30 Fe O3 P2 Pd'
_chemical_formula_weight         746.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 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
;
2021-02-17 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.7030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9972(4)
_cell_length_b                   38.2850(16)
_cell_length_c                   9.9331(4)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     3056.6(2)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            60869
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 3370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+2.6772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                6911
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00668a3.cif
_cod_data_source_block           pv474
_cod_depositor_comments
'Adding full bibliography for 7706929--7706948.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706941
_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   0.664
_shelx_estimated_absorpt_t_max   0.769
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.49931(2) 0.60863(2) 0.50957(2) 0.01632(5) Uani 1 1 d . . . . .
Fe1 Fe 0.51252(4) 0.69136(2) 0.67918(4) 0.01992(8) Uani 1 1 d . . . . .
P1 P 0.61107(8) 0.64424(2) 0.39079(7) 0.01796(13) Uani 1 1 d . . . . .
P2 P 0.42479(8) 0.56877(2) 0.63875(7) 0.01861(13) Uani 1 1 d . . . . .
O1 O 0.8486(3) 0.69484(6) 0.5325(3) 0.0345(5) Uani 1 1 d . . . . .
O2 O 0.2127(3) 0.52894(6) 0.2279(2) 0.0284(4) Uani 1 1 d . . . . .
O3 O 0.3722(2) 0.57532(5) 0.3287(2) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.7182(3) 0.67049(7) 0.6732(3) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.6113(3) 0.64264(7) 0.6786(3) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.5998(4) 0.64816(8) 0.8157(3) 0.0269(6) Uani 1 1 d . . . . .
H3 H 0.539484 0.633822 0.852094 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6928(4) 0.67857(8) 0.8901(3) 0.0290(6) Uani 1 1 d . . . . .
H4 H 0.704447 0.687696 0.983250 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7646(3) 0.69275(7) 0.8014(3) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.831159 0.713203 0.822874 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3673(4) 0.71964(9) 0.4881(4) 0.0342(7) Uani 1 1 d . . . . .
H6 H 0.384647 0.721774 0.400912 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2710(4) 0.69399(10) 0.5135(4) 0.0390(8) Uani 1 1 d . . . . .
H7 H 0.211117 0.675859 0.445371 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2776(4) 0.69951(10) 0.6568(5) 0.0398(8) Uani 1 1 d . . . . .
H8 H 0.224322 0.685789 0.702156 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3790(4) 0.72947(8) 0.7206(4) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.405033 0.739429 0.816184 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4339(4) 0.74175(8) 0.6162(3) 0.0294(6) Uani 1 1 d . . . . .
H10 H 0.503510 0.761434 0.629589 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7491(3) 0.67516(7) 0.5439(3) 0.0228(5) Uani 1 1 d . . . . .
C12 C 0.7414(3) 0.62468(7) 0.3153(3) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.7238(4) 0.58908(8) 0.2829(4) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.647968 0.575605 0.303789 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8174(4) 0.57314(8) 0.2197(4) 0.0315(6) Uani 1 1 d . . . . .
H14 H 0.805740 0.548822 0.198351 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9269(4) 0.59275(9) 0.1883(3) 0.0293(6) Uani 1 1 d . . . . .
H15 H 0.989805 0.581986 0.144410 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9448(4) 0.62817(9) 0.2209(4) 0.0312(6) Uani 1 1 d . . . . .
H16 H 1.020611 0.641535 0.199478 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8531(4) 0.64431(8) 0.2844(4) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.866321 0.668579 0.306653 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4765(3) 0.67348(7) 0.2437(3) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.5344(4) 0.70504(7) 0.2125(3) 0.0288(6) Uani 1 1 d . . . . .
H19 H 0.648665 0.711106 0.266343 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4251(5) 0.72721(8) 0.1038(4) 0.0354(7) Uani 1 1 d . . . . .
H20 H 0.463286 0.748856 0.084237 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2605(5) 0.71788(9) 0.0237(4) 0.0394(8) Uani 1 1 d . . . . .
H21 H 0.185756 0.733240 -0.051297 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2021(4) 0.68653(10) 0.0504(4) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.088598 0.680194 -0.006807 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3118(4) 0.66426(8) 0.1626(4) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.272806 0.642794 0.182874 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2898(3) 0.54821(7) 0.3349(3) 0.0207(5) Uani 1 1 d . . . . .
C25 C 0.2865(4) 0.54022(8) 0.4846(3) 0.0252(5) Uani 1 1 d . . . . .
H25A H 0.319994 0.515616 0.512484 0.030 Uiso 1 1 calc R U . . .
H25B H 0.171246 0.542923 0.471228 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5951(3) 0.54201(7) 0.7693(3) 0.0219(5) Uani 1 1 d . . . . .
C27 C 0.5619(4) 0.51259(8) 0.8340(4) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.450124 0.506165 0.807319 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6922(4) 0.49266(8) 0.9375(4) 0.0330(7) Uani 1 1 d . . . . .
H28 H 0.669738 0.472991 0.983761 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8548(4) 0.50151(8) 0.9731(4) 0.0315(6) Uani 1 1 d . . . . .
H29 H 0.943817 0.487881 1.044037 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8883(4) 0.52995(8) 0.9064(4) 0.0294(6) Uani 1 1 d . . . . .
H30 H 1.000005 0.535531 0.929107 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7581(3) 0.55055(7) 0.8054(3) 0.0235(5) Uani 1 1 d . . . . .
H31 H 0.781383 0.570500 0.761183 0.028 Uiso 1 1 calc R U . . .
C32 C 0.3035(4) 0.58129(8) 0.7350(3) 0.0224(5) Uani 1 1 d . . . . .
C33 C 0.1495(4) 0.59731(9) 0.6497(3) 0.0305(6) Uani 1 1 d . . . . .
H33 H 0.111043 0.600950 0.544758 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0529(4) 0.60788(9) 0.7190(4) 0.0362(7) Uani 1 1 d . . . . .
H34 H -0.052024 0.618570 0.660951 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1087(4) 0.60294(9) 0.8716(4) 0.0343(7) Uani 1 1 d . . . . .
H35 H 0.041756 0.610294 0.917912 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2608(4) 0.58742(9) 0.9577(4) 0.0350(7) Uani 1 1 d . . . . .
H36 H 0.298169 0.583981 1.062663 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3591(4) 0.57683(8) 0.8898(3) 0.0286(6) Uani 1 1 d . . . . .
H37 H 0.464630 0.566509 0.949037 0.034 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'
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 O3 176.80(10) . . ?
C2 Pd1 P2 97.34(8) . . ?
O3 Pd1 P2 83.63(6) . . ?
C2 Pd1 P1 82.76(8) . . ?
O3 Pd1 P1 96.74(6) . . ?
P2 Pd1 P1 171.43(2) . . ?
C5 Fe1 C1 41.05(11) . . ?
C5 Fe1 C9 117.33(13) . . ?
C1 Fe1 C9 155.11(13) . . ?
C5 Fe1 C8 151.61(14) . . ?
C1 Fe1 C8 164.12(13) . . ?
C9 Fe1 C8 40.73(14) . . ?
C5 Fe1 C4 40.48(13) . . ?
C1 Fe1 C4 67.96(12) . . ?
C9 Fe1 C4 103.38(13) . . ?
C8 Fe1 C4 116.84(15) . . ?
C5 Fe1 C10 107.21(12) . . ?
C1 Fe1 C10 123.48(12) . . ?
C9 Fe1 C10 40.38(12) . . ?
C8 Fe1 C10 68.06(13) . . ?
C4 Fe1 C10 122.79(13) . . ?
C5 Fe1 C7 165.80(15) . . ?
C1 Fe1 C7 129.95(13) . . ?
C9 Fe1 C7 67.72(14) . . ?
C8 Fe1 C7 40.30(16) . . ?
C4 Fe1 C7 153.61(15) . . ?
C10 Fe1 C7 67.33(14) . . ?
C5 Fe1 C3 68.61(12) . . ?
C1 Fe1 C3 67.79(12) . . ?
C9 Fe1 C3 121.69(13) . . ?
C8 Fe1 C3 105.28(14) . . ?
C4 Fe1 C3 40.75(12) . . ?
C10 Fe1 C3 158.94(12) . . ?
C7 Fe1 C3 121.33(14) . . ?
C5 Fe1 C6 127.59(14) . . ?
C1 Fe1 C6 112.74(12) . . ?
C9 Fe1 C6 67.92(13) . . ?
C8 Fe1 C6 67.91(15) . . ?
C4 Fe1 C6 161.55(14) . . ?
C10 Fe1 C6 40.28(13) . . ?
C7 Fe1 C6 39.92(15) . . ?
C3 Fe1 C6 157.66(13) . . ?
C5 Fe1 C2 70.14(11) . . ?
C1 Fe1 C2 41.42(11) . . ?
C9 Fe1 C2 159.40(12) . . ?
C8 Fe1 C2 124.14(13) . . ?
C4 Fe1 C2 69.14(11) . . ?
C10 Fe1 C2 159.47(11) . . ?
C7 Fe1 C2 110.06(13) . . ?
C3 Fe1 C2 40.49(11) . . ?
C6 Fe1 C2 124.51(12) . . ?
C18 P1 C12 104.14(12) . . ?
C18 P1 C11 102.84(13) . . ?
C12 P1 C11 106.18(12) . . ?
C18 P1 Pd1 119.48(9) . . ?
C12 P1 Pd1 118.59(9) . . ?
C11 P1 Pd1 103.81(9) . . ?
C32 P2 C26 106.75(13) . . ?
C32 P2 C25 104.76(13) . . ?
C26 P2 C25 107.34(13) . . ?
C32 P2 Pd1 121.33(10) . . ?
C26 P2 Pd1 114.37(9) . . ?
C25 P2 Pd1 100.91(9) . . ?
C24 O3 Pd1 123.78(17) . . ?
C5 C1 C11 128.5(3) . . ?
C5 C1 C2 109.8(2) . . ?
C11 C1 C2 121.3(2) . . ?
C5 C1 Fe1 69.32(15) . . ?
C11 C1 Fe1 121.17(19) . . ?
C2 C1 Fe1 70.28(15) . . ?
C3 C2 C1 105.0(2) . . ?
C3 C2 Pd1 132.2(2) . . ?
C1 C2 Pd1 122.6(2) . . ?
C3 C2 Fe1 69.39(16) . . ?
C1 C2 Fe1 68.30(14) . . ?
Pd1 C2 Fe1 122.29(13) . . ?
C2 C3 C4 109.7(3) . . ?
C2 C3 Fe1 70.11(15) . . ?
C4 C3 Fe1 69.37(17) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
Fe1 C3 H3 127.0 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 69.21(17) . . ?
C3 C4 Fe1 69.88(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 107.1(3) . . ?
C4 C5 Fe1 70.31(17) . . ?
C1 C5 Fe1 69.63(15) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 125.2 . . ?
C7 C6 C10 107.6(3) . . ?
C7 C6 Fe1 69.79(19) . . ?
C10 C6 Fe1 69.52(17) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 109.0(3) . . ?
C6 C7 Fe1 70.29(18) . . ?
C8 C7 Fe1 69.54(19) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 Fe1 70.16(18) . . ?
C9 C8 Fe1 69.57(17) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
Fe1 C8 H8 125.5 . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 Fe1 70.09(16) . . ?
C8 C9 Fe1 69.70(17) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 Fe1 69.52(17) . . ?
C6 C10 Fe1 70.20(17) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.0 . . ?
O1 C11 C1 127.3(3) . . ?
O1 C11 P1 124.1(2) . . ?
C1 C11 P1 108.63(19) . . ?
C13 C12 C17 119.6(2) . . ?
C13 C12 P1 118.2(2) . . ?
C17 C12 P1 122.1(2) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C23 C18 C19 120.0(3) . . ?
C23 C18 P1 117.9(2) . . ?
C19 C18 P1 122.1(2) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 119.9(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O2 C24 O3 123.8(3) . . ?
O2 C24 C25 118.2(2) . . ?
O3 C24 C25 117.9(2) . . ?
C24 C25 P2 112.90(19) . . ?
C24 C25 H25A 109.0 . . ?
P2 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
P2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 119.6(3) . . ?
C31 C26 P2 120.5(2) . . ?
C27 C26 P2 119.9(2) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.2(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C37 C32 C33 119.1(3) . . ?
C37 C32 P2 123.1(2) . . ?
C33 C32 P2 117.7(2) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
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 2.002(3) . ?
Pd1 O3 2.077(2) . ?
Pd1 P2 2.2800(6) . ?
Pd1 P1 2.3082(6) . ?
Fe1 C5 2.036(3) . ?
Fe1 C1 2.040(3) . ?
Fe1 C9 2.046(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C4 2.051(3) . ?
Fe1 C10 2.053(3) . ?
Fe1 C7 2.056(3) . ?
Fe1 C3 2.058(3) . ?
Fe1 C6 2.062(3) . ?
Fe1 C2 2.067(3) . ?
P1 C18 1.807(3) . ?
P1 C12 1.813(3) . ?
P1 C11 1.887(3) . ?
P2 C32 1.809(3) . ?
P2 C26 1.815(3) . ?
P2 C25 1.837(3) . ?
O1 C11 1.214(3) . ?
O2 C24 1.222(3) . ?
O3 C24 1.293(3) . ?
C1 C5 1.429(4) . ?
C1 C11 1.443(4) . ?
C1 C2 1.453(4) . ?
C2 C3 1.427(4) . ?
C3 C4 1.430(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) . ?
C6 C10 1.417(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.393(4) . ?
C12 C17 1.395(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.378(4) . ?
C18 C19 1.404(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.383(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.397(4) . ?
C32 C33 1.400(4) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
