#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:49:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047634.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_7047634
loop_
_publ_author_name
'Škoch, Karel'
'Císařová, Ivana'
'Uhlík, Filip'
'Štěpnička, Petr'
_publ_section_title
;
 Comparing the reactivity of isomeric phosphinoferrocene nitrile and
 isocyanide in Pd(ii) complexes: synthesis of simple coordination
 compounds vs. preparation of P-chelated insertion products and
 Fischer-type carbenes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16082
_journal_page_last               16101
_journal_paper_doi               10.1039/c8dt03564d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C43 H39 Cl Fe N P2 Pd, B F4'
_chemical_formula_sum            'C43 H39 B Cl F4 Fe N P2 Pd'
_chemical_formula_weight         916.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6324(12)
_cell_length_b                   19.4838(8)
_cell_length_c                   16.5874(7)
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.48
_cell_volume                     7646.9(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39837
_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         26.006
_diffrn_reflns_theta_min         2.478
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       bar
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0393
_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)+(0.0220P)²+31.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5594
_reflns_number_total             7513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03564d6.cif
_cod_data_source_block           mo_ks818
_cod_depositor_comments
'Adding full bibliography for 7047627--7047638.cif.'
_cod_database_code               7047634
_shelx_shelxl_version_number     2014/7
_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   0.802
_shelx_estimated_absorpt_t_max   0.969
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'
'-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
Pd Pd 0.24640(2) 0.48024(2) 0.67776(2) 0.01286(7) Uani 1 1 d . . .
Fe Fe 0.33975(2) 0.63034(2) 0.78490(3) 0.01527(12) Uani 1 1 d . . .
N1 N 0.28291(13) 0.58716(15) 0.58433(18) 0.0179(7) Uani 1 1 d . . .
Cl Cl 0.22402(4) 0.41946(5) 0.78237(6) 0.0227(2) Uani 1 1 d . . .
P1 P 0.34281(4) 0.46040(4) 0.75265(6) 0.0151(2) Uani 1 1 d . . .
P2 P 0.14976(4) 0.50382(4) 0.61027(6) 0.01285(19) Uani 1 1 d . . .
C1 C 0.29470(15) 0.63635(18) 0.6540(2) 0.0166(8) Uani 1 1 d . . .
C2 C 0.26017(16) 0.65299(19) 0.7008(2) 0.0196(8) Uani 1 1 d . . .
H2 H 0.226770 0.629729 0.697184 0.023 Uiso 1 1 calc R U .
C3 C 0.28477(16) 0.71071(18) 0.7538(2) 0.0223(9) Uani 1 1 d . . .
H3 H 0.270518 0.733151 0.791915 0.027 Uiso 1 1 calc R U .
C4 C 0.33416(17) 0.72925(18) 0.7403(3) 0.0246(9) Uani 1 1 d . . .
H4 H 0.358753 0.766196 0.767746 0.030 Uiso 1 1 calc R U .
C5 C 0.34061(16) 0.68324(18) 0.6787(2) 0.0216(9) Uani 1 1 d . . .
H5 H 0.370268 0.683655 0.657710 0.026 Uiso 1 1 calc R U .
C6 C 0.36607(15) 0.53312(17) 0.8224(2) 0.0162(8) Uani 1 1 d . . .
C7 C 0.33298(16) 0.55854(18) 0.8690(2) 0.0187(8) Uani 1 1 d . . .
H7 H 0.298860 0.538946 0.868231 0.022 Uiso 1 1 calc R U .
C8 C 0.35986(17) 0.61764(18) 0.9160(2) 0.0233(9) Uani 1 1 d . . .
H8 H 0.347088 0.644664 0.952495 0.028 Uiso 1 1 calc R U .
C9 C 0.40956(17) 0.62947(19) 0.8990(2) 0.0258(9) Uani 1 1 d . . .
H9 H 0.435463 0.666157 0.922024 0.031 Uiso 1 1 calc R U .
C10 C 0.41397(16) 0.57771(17) 0.8424(2) 0.0195(8) Uani 1 1 d . . .
H10 H 0.443415 0.573205 0.821351 0.023 Uiso 1 1 calc R U .
C11 C 0.26358(14) 0.52469(19) 0.5842(2) 0.0177(8) Uani 1 1 d . . .
C12 C 0.36198(15) 0.38701(18) 0.8253(2) 0.0173(8) Uani 1 1 d . . .
C13 C 0.40162(16) 0.39406(18) 0.9103(2) 0.0188(8) Uani 1 1 d . . .
H13 H 0.416559 0.438080 0.931558 0.023 Uiso 1 1 calc R U .
C14 C 0.41948(17) 0.3370(2) 0.9644(3) 0.0273(9) Uani 1 1 d . . .
H14 H 0.446528 0.341873 1.022354 0.033 Uiso 1 1 calc R U .
C15 C 0.39774(18) 0.2733(2) 0.9333(3) 0.0359(11) Uani 1 1 d . . .
H15 H 0.409865 0.234234 0.970018 0.043 Uiso 1 1 calc R U .
C16 C 0.35824(18) 0.2659(2) 0.8487(3) 0.0394(12) Uani 1 1 d . . .
H16 H 0.344077 0.221636 0.827483 0.047 Uiso 1 1 calc R U .
C17 C 0.33940(18) 0.3223(2) 0.7954(3) 0.0326(10) Uani 1 1 d . . .
H17 H 0.311136 0.317145 0.738365 0.039 Uiso 1 1 calc R U .
C18 C 0.38942(16) 0.4529(2) 0.6930(2) 0.0211(8) Uani 1 1 d . . .
C19 C 0.40721(16) 0.5104(2) 0.6620(3) 0.0277(9) Uani 1 1 d . . .
H19 H 0.394007 0.554452 0.669796 0.033 Uiso 1 1 calc R U .
C20 C 0.44410(17) 0.5042(3) 0.6197(3) 0.0349(11) Uani 1 1 d . . .
H20 H 0.457039 0.544304 0.600516 0.042 Uiso 1 1 calc R U .
C21 C 0.46218(19) 0.4412(3) 0.6052(3) 0.0428(13) Uani 1 1 d . . .
H21 H 0.487057 0.437349 0.575267 0.051 Uiso 1 1 calc R U .
C22 C 0.4441(2) 0.3834(3) 0.6342(3) 0.0474(13) Uani 1 1 d . . .
H22 H 0.456701 0.339559 0.624441 0.057 Uiso 1 1 calc R U .
C23 C 0.40749(18) 0.3885(2) 0.6779(3) 0.0322(10) Uani 1 1 d . . .
H23 H 0.394888 0.348239 0.697273 0.039 Uiso 1 1 calc R U .
C24 C 0.25415(17) 0.4807(2) 0.5062(2) 0.0266(9) Uani 1 1 d . . .
H24A H 0.226846 0.503025 0.454072 0.040 Uiso 1 1 calc R U .
H24B H 0.239394 0.436000 0.514346 0.040 Uiso 1 1 calc R U .
H24C H 0.290006 0.474313 0.498920 0.040 Uiso 1 1 calc R U .
C25 C 0.29338(19) 0.6146(2) 0.5078(3) 0.0328(10) Uani 1 1 d . . .
H25A H 0.329334 0.596653 0.508769 0.049 Uiso 1 1 calc R U .
H25B H 0.295016 0.664826 0.510721 0.049 Uiso 1 1 calc R U .
H25C H 0.262644 0.600302 0.453647 0.049 Uiso 1 1 calc R U .
C31 C 0.10903(15) 0.42547(18) 0.5914(2) 0.0176(8) Uani 1 1 d . . .
C32 C 0.12820(17) 0.36937(19) 0.5589(3) 0.0254(9) Uani 1 1 d . . .
H32 H 0.163574 0.371575 0.552942 0.030 Uiso 1 1 calc R U .
C33 C 0.09576(18) 0.3100(2) 0.5350(3) 0.0325(10) Uani 1 1 d . . .
H33 H 0.108356 0.272090 0.511396 0.039 Uiso 1 1 calc R U .
C34 C 0.04467(18) 0.3067(2) 0.5460(3) 0.0352(11) Uani 1 1 d . . .
H34 H 0.022178 0.266399 0.529035 0.042 Uiso 1 1 calc R U .
C35 C 0.02646(17) 0.3607(2) 0.5811(3) 0.0291(10) Uani 1 1 d . . .
H35 H -0.007757 0.357233 0.590448 0.035 Uiso 1 1 calc R U .
C36 C 0.05796(16) 0.4205(2) 0.6029(2) 0.0211(8) Uani 1 1 d . . .
H36 H 0.044790 0.458366 0.625901 0.025 Uiso 1 1 calc R U .
C37 C 0.12530(15) 0.54360(17) 0.5021(2) 0.0145(7) Uani 1 1 d . . .
C38 C 0.09275(16) 0.50858(19) 0.4267(2) 0.0201(8) Uani 1 1 d . . .
H38 H 0.080316 0.463228 0.430610 0.024 Uiso 1 1 calc R U .
C39 C 0.07818(17) 0.5396(2) 0.3452(2) 0.0268(9) Uani 1 1 d . . .
H39 H 0.056272 0.515029 0.293851 0.032 Uiso 1 1 calc R U .
C40 C 0.09545(18) 0.6059(2) 0.3389(3) 0.0288(10) Uani 1 1 d . . .
H40 H 0.085199 0.627014 0.283276 0.035 Uiso 1 1 calc R U .
C41 C 0.12767(18) 0.6412(2) 0.4137(2) 0.0268(9) Uani 1 1 d . . .
H41 H 0.139477 0.686823 0.409560 0.032 Uiso 1 1 calc R U .
C42 C 0.14284(16) 0.61016(18) 0.4948(2) 0.0201(8) Uani 1 1 d . . .
H42 H 0.165435 0.634560 0.545884 0.024 Uiso 1 1 calc R U .
C43 C 0.12311(15) 0.56123(18) 0.6723(2) 0.0171(8) Uani 1 1 d . . .
C44 C 0.06995(16) 0.5924(2) 0.6320(3) 0.0240(9) Uani 1 1 d . . .
H44 H 0.047661 0.583066 0.572386 0.029 Uiso 1 1 calc R U .
C45 C 0.04995(19) 0.6365(2) 0.6784(3) 0.0345(11) Uani 1 1 d . . .
H45 H 0.013552 0.656520 0.651185 0.041 Uiso 1 1 calc R U .
C46 C 0.08283(19) 0.6516(2) 0.7647(3) 0.0336(11) Uani 1 1 d . . .
H46 H 0.069201 0.682804 0.796120 0.040 Uiso 1 1 calc R U .
C47 C 0.13524(18) 0.6217(2) 0.8052(3) 0.0269(9) Uani 1 1 d . . .
H47 H 0.157735 0.632304 0.864369 0.032 Uiso 1 1 calc R U .
C48 C 0.15497(16) 0.57613(18) 0.7592(2) 0.0187(8) Uani 1 1 d . . .
H48 H 0.190750 0.554843 0.787535 0.022 Uiso 1 1 calc R U .
B1 B 0.500000 0.7079(3) 0.750000 0.0228(14) Uani 1 2 d S T P
F1 F 0.46117(13) 0.74688(15) 0.7661(3) 0.0764(11) Uani 1 1 d . . .
F2 F 0.47238(15) 0.6664(2) 0.6818(2) 0.1040(15) Uani 1 1 d . . .
B2 B 0.2604(2) 0.2473(2) 0.5042(3) 0.039(3) Uani 0.5 1 d G U P
F3 F 0.2445(3) 0.2002(6) 0.5538(6) 0.114(3) Uani 0.5 1 d G . P
F4 F 0.3182(2) 0.2597(4) 0.5456(5) 0.104(3) Uani 0.5 1 d G . P
F5 F 0.2305(4) 0.3080(4) 0.4968(9) 0.169(5) Uani 0.5 1 d G . P
F6 F 0.2484(4) 0.2206(7) 0.4211(4) 0.140(4) Uani 0.5 1 d G . P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
C11 Pd P1 88.88(10) . .
C11 Pd P2 93.04(10) . .
P1 Pd P2 176.45(3) . .
C11 Pd Cl 175.48(11) . .
P1 Pd Cl 91.88(3) . .
P2 Pd Cl 86.44(3) . .
C6 Fe C2 122.85(15) . .
C6 Fe C7 41.51(14) . .
C2 Fe C7 107.07(15) . .
C6 Fe C1 111.52(14) . .
C2 Fe C1 40.96(14) . .
C7 Fe C1 127.60(15) . .
C6 Fe C3 155.92(15) . .
C2 Fe C3 40.82(15) . .
C7 Fe C3 118.08(15) . .
C1 Fe C3 68.37(15) . .
C6 Fe C9 68.82(15) . .
C2 Fe C9 158.33(15) . .
C7 Fe C9 68.51(15) . .
C1 Fe C9 157.63(15) . .
C3 Fe C9 121.00(15) . .
C6 Fe C10 41.26(14) . .
C2 Fe C10 159.85(14) . .
C7 Fe C10 69.14(15) . .
C1 Fe C10 124.85(14) . .
C3 Fe C10 158.85(15) . .
C9 Fe C10 40.38(14) . .
C6 Fe C8 69.10(14) . .
C2 Fe C8 122.18(15) . .
C7 Fe C8 40.55(14) . .
C1 Fe C8 161.57(15) . .
C3 Fe C8 103.24(15) . .
C9 Fe C8 40.76(16) . .
C10 Fe C8 68.60(15) . .
C6 Fe C5 128.44(15) . .
C2 Fe C5 68.87(15) . .
C7 Fe C5 165.91(15) . .
C1 Fe C5 40.71(14) . .
C3 Fe C5 68.30(15) . .
C9 Fe C5 120.36(16) . .
C10 Fe C5 109.74(15) . .
C8 Fe C5 153.18(15) . .
C6 Fe C4 163.42(15) . .
C2 Fe C4 68.58(15) . .
C7 Fe C4 152.11(15) . .
C1 Fe C4 68.15(15) . .
C3 Fe C4 40.52(15) . .
C9 Fe C4 104.89(16) . .
C10 Fe C4 124.27(15) . .
C8 Fe C4 116.83(15) . .
C5 Fe C4 40.41(15) . .
C11 N1 C1 125.5(3) . .
C11 N1 C25 121.4(3) . .
C1 N1 C25 113.1(3) . .
C6 P1 C12 104.97(16) . .
C6 P1 C18 106.86(17) . .
C12 P1 C18 103.35(17) . .
C6 P1 Pd 103.62(12) . .
C12 P1 Pd 116.47(12) . .
C18 P1 Pd 120.31(12) . .
C31 P2 C43 107.42(16) . .
C31 P2 C37 103.35(16) . .
C43 P2 C37 103.44(16) . .
C31 P2 Pd 110.61(12) . .
C43 P2 Pd 114.12(12) . .
C37 P2 Pd 116.94(11) . .
C5 C1 C2 108.5(3) . .
C5 C1 N1 123.7(3) . .
C2 C1 N1 127.4(3) . .
C5 C1 Fe 70.2(2) . .
C2 C1 Fe 69.3(2) . .
N1 C1 Fe 132.5(2) . .
C3 C2 C1 107.3(3) . .
C3 C2 Fe 69.9(2) . .
C1 C2 Fe 69.7(2) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
Fe C2 H2 125.7 . .
C4 C3 C2 108.4(3) . .
C4 C3 Fe 70.3(2) . .
C2 C3 Fe 69.3(2) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
Fe C3 H3 126.2 . .
C3 C4 C5 108.2(3) . .
C3 C4 Fe 69.2(2) . .
C5 C4 Fe 69.8(2) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe C4 H4 126.7 . .
C4 C5 C1 107.6(3) . .
C4 C5 Fe 69.8(2) . .
C1 C5 Fe 69.06(19) . .
C4 C5 H5 126.2 . .
C1 C5 H5 126.2 . .
Fe C5 H5 126.4 . .
C10 C6 C7 107.2(3) . .
C10 C6 P1 132.5(3) . .
C7 C6 P1 120.3(3) . .
C10 C6 Fe 70.1(2) . .
C7 C6 Fe 69.34(19) . .
P1 C6 Fe 123.76(19) . .
C8 C7 C6 108.3(3) . .
C8 C7 Fe 70.5(2) . .
C6 C7 Fe 69.14(19) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
Fe C7 H7 126.1 . .
C7 C8 C9 107.8(3) . .
C7 C8 Fe 69.0(2) . .
C9 C8 Fe 69.5(2) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe C8 H8 127.0 . .
C10 C9 C8 108.8(3) . .
C10 C9 Fe 69.8(2) . .
C8 C9 Fe 69.8(2) . .
C10 C9 H9 125.6 . .
C8 C9 H9 125.6 . .
Fe C9 H9 126.4 . .
C9 C10 C6 107.8(3) . .
C9 C10 Fe 69.8(2) . .
C6 C10 Fe 68.7(2) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe C10 H10 127.1 . .
N1 C11 C24 117.9(3) . .
N1 C11 Pd 127.2(3) . .
C24 C11 Pd 114.9(3) . .
C13 C12 C17 119.4(3) . .
C13 C12 P1 120.1(3) . .
C17 C12 P1 120.5(3) . .
C14 C13 C12 120.3(4) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 119.6(4) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.5(4) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C12 119.8(4) . .
C16 C17 H17 120.1 . .
C12 C17 H17 120.1 . .
C19 C18 C23 118.9(4) . .
C19 C18 P1 121.0(3) . .
C23 C18 P1 120.1(3) . .
C18 C19 C20 120.5(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.8(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 119.5(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 120.7(4) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C22 C23 C18 119.6(4) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C11 C24 H24A 109.5 . .
C11 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C11 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 C36 119.2(3) . .
C32 C31 P2 117.7(3) . .
C36 C31 P2 123.0(3) . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 119.5(4) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.7(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 119.9(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.4(4) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C38 C37 C42 118.8(3) . .
C38 C37 P2 122.4(3) . .
C42 C37 P2 118.6(3) . .
C37 C38 C39 120.3(3) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 120.3(4) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C41 C40 C39 119.7(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.1(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C37 120.7(3) . .
C41 C42 H42 119.7 . .
C37 C42 H42 119.7 . .
C48 C43 C44 118.7(3) . .
C48 C43 P2 121.1(3) . .
C44 C43 P2 120.2(3) . .
C45 C44 C43 120.4(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 120.1(4) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 120.3(4) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 119.7(4) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C43 C48 C47 120.8(4) . .
C43 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
F2 B1 F2 106.3(6) 2_656 .
F2 B1 F1 108.2(2) 2_656 2_656
F2 B1 F1 111.0(2) . 2_656
F2 B1 F1 111.0(2) 2_656 .
F2 B1 F1 108.2(2) . .
F1 B1 F1 112.0(5) 2_656 .
B2 B2 F5 113.8(14) 7_556 7_556
B2 B2 F3 81.5(10) 7_556 7_556
F5 B2 F3 132.7(8) 7_556 7_556
B2 B2 F5 46.6(12) 7_556 .
F5 B2 F5 160.4(8) 7_556 .
F3 B2 F5 53.6(13) 7_556 .
B2 B2 F6 89.9(12) 7_556 .
F5 B2 F6 65.6(12) 7_556 .
F3 B2 F6 70.2(12) 7_556 .
F5 B2 F6 109.1 . .
B2 B2 F4 154.7(12) 7_556 .
F5 B2 F4 89.2(8) 7_556 .
F3 B2 F4 90.6(8) 7_556 .
F5 B2 F4 110.0 . .
F6 B2 F4 110.1 . .
B2 B2 F3 77.3(12) 7_556 .
F5 B2 F3 58.5(12) 7_556 .
F3 B2 F3 158.8(9) 7_556 .
F5 B2 F3 109.5 . .
F6 B2 F3 109.5 . .
F4 B2 F3 108.7 . .
B2 B2 F6 69.9(10) 7_556 7_556
F5 B2 F6 121.7(7) 7_556 7_556
F3 B2 F6 105.5(6) 7_556 7_556
F5 B2 F6 57.1(12) . 7_556
F6 B2 F6 159.9(7) . 7_556
F4 B2 F6 89.4(7) . 7_556
F3 B2 F6 67.1(13) . 7_556
B2 B2 F4 18.6(9) 7_556 7_556
F5 B2 F4 96.9(7) 7_556 7_556
F3 B2 F4 87.2(5) 7_556 7_556
F5 B2 F4 63.7(7) . 7_556
F6 B2 F4 75.2(6) . 7_556
F4 B2 F4 173.3(7) . 7_556
F3 B2 F4 72.6(7) . 7_556
F6 B2 F4 85.1(4) 7_556 7_556
F5 F3 B2 63.7(5) 7_556 7_556
F5 F3 B2 49.0(5) 7_556 .
B2 F3 B2 21.2(4) 7_556 .
F5 F3 F6 105.2(7) 7_556 7_556
B2 F3 F6 55.4(8) 7_556 7_556
B2 F3 F6 59.0(8) . 7_556
B2 F4 F5 38.7(4) . 7_556
B2 F4 B2 6.7(3) . 7_556
F5 F4 B2 44.9(3) 7_556 7_556
B2 F5 F3 72.5(10) 7_556 7_556
B2 F5 F6 67.3(11) 7_556 7_556
F3 F5 F6 120.4(9) 7_556 7_556
B2 F5 B2 19.6(5) 7_556 .
F3 F5 B2 62.6(7) 7_556 .
F6 F5 B2 64.8(7) 7_556 .
B2 F5 F4 52.1(7) 7_556 7_556
F3 F5 F4 96.0(12) 7_556 7_556
F6 F5 F4 92.4(13) 7_556 7_556
B2 F5 F4 71.4(6) . 7_556
F5 F6 B2 47.0(5) 7_556 .
F5 F6 B2 58.1(5) 7_556 7_556
B2 F6 B2 20.1(4) . 7_556
F5 F6 F3 99.9(7) 7_556 7_556
B2 F6 F3 54.5(7) . 7_556
B2 F6 F3 53.9(7) 7_556 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C11 1.969(3) .
Pd P1 2.3321(10) .
Pd P2 2.3384(10) .
Pd Cl 2.3469(9) .
Fe C6 2.027(3) .
Fe C2 2.028(4) .
Fe C7 2.029(3) .
Fe C1 2.033(4) .
Fe C3 2.036(4) .
Fe C9 2.045(4) .
Fe C10 2.046(4) .
Fe C8 2.048(4) .
Fe C5 2.049(3) .
Fe C4 2.050(4) .
N1 C11 1.314(5) .
N1 C1 1.441(4) .
N1 C25 1.494(4) .
P1 C6 1.780(4) .
P1 C12 1.812(4) .
P1 C18 1.827(4) .
P2 C31 1.807(4) .
P2 C43 1.821(3) .
P2 C37 1.830(3) .
C1 C5 1.420(5) .
C1 C2 1.421(5) .
C2 C3 1.418(5) .
C2 H2 0.9500 .
C3 C4 1.415(5) .
C3 H3 0.9500 .
C4 C5 1.415(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.435(5) .
C6 C7 1.437(5) .
C7 C8 1.413(5) .
C7 H7 0.9500 .
C8 C9 1.425(6) .
C8 H8 0.9500 .
C9 C10 1.412(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C24 1.492(5) .
C12 C13 1.392(5) .
C12 C17 1.397(5) .
C13 C14 1.391(5) .
C13 H13 0.9500 .
C14 C15 1.375(6) .
C14 H14 0.9500 .
C15 C16 1.386(6) .
C15 H15 0.9500 .
C16 C17 1.376(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.380(5) .
C18 C23 1.394(5) .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 C21 1.366(6) .
C20 H20 0.9500 .
C21 C22 1.373(7) .
C21 H21 0.9500 .
C22 C23 1.391(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 C32 1.390(5) .
C31 C36 1.397(5) .
C32 C33 1.390(5) .
C32 H32 0.9500 .
C33 C34 1.391(6) .
C33 H33 0.9500 .
C34 C35 1.369(6) .
C34 H34 0.9500 .
C35 C36 1.383(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.386(5) .
C37 C42 1.393(5) .
C38 C39 1.393(5) .
C38 H38 0.9500 .
C39 C40 1.383(6) .
C39 H39 0.9500 .
C40 C41 1.381(6) .
C40 H40 0.9500 .
C41 C42 1.387(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.387(5) .
C43 C44 1.405(5) .
C44 C45 1.377(5) .
C44 H44 0.9500 .
C45 C46 1.385(6) .
C45 H45 0.9500 .
C46 C47 1.379(6) .
C46 H46 0.9500 .
C47 C48 1.388(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
B1 F2 1.348(5) 2_656
B1 F2 1.348(5) .
B1 F1 1.357(4) 2_656
B1 F1 1.357(4) .
B2 B2 0.510(10) 7_556
B2 F5 1.103(9) 7_556
B2 F3 1.376(9) 7_556
B2 F5 1.3897 .
B2 F6 1.3912 .
B2 F4 1.3936 .
B2 F3 1.3950 .
B2 F6 1.481(9) 7_556
B2 F4 1.867(10) 7_556
F3 F5 1.25(2) 7_556
F3 F6 1.59(3) 7_556
F4 F5 1.766(13) 7_556
F5 F6 1.37(3) 7_556
