#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:25:15 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087723.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_4087723
loop_
_publ_author_name
'Cowie, Bradley E.'
'Emslie, David J. H.'
_publ_section_title
;
 Nickel and Palladium Complexes of Ferrocene-Backbone Bisphosphine-Borane
 and Trisphosphine Ligands
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4093
_journal_paper_doi               10.1021/acs.organomet.5b00539
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C44 H41 B Fe P2 Pd, C2 H4 Cl2'
_chemical_formula_sum            'C46 H45 B Cl2 Fe P2 Pd'
_chemical_formula_weight         903.72
_chemical_name_common            '[Pd(FcPPB)]'
_chemical_name_systematic
;
 brad33
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4780(11)
_cell_length_b                   20.181(2)
_cell_length_c                   18.5596(19)
_cell_measurement_temperature    100(2)
_cell_volume                     3874.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59335
_diffrn_reflns_theta_full        30.6
_diffrn_reflns_theta_max         30.6
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+4.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                7817
_reflns_number_total             11858
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00539_si_002.cif
_cod_data_source_block           brad33
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087723
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.25622(3) 0.171096(13) 0.223640(13) 0.01307(7) Uani 1 1 d .
Fe1 Fe 0.36969(5) 0.33627(2) 0.13516(2) 0.01268(11) Uani 1 1 d .
P1 P 0.36316(9) 0.16952(5) 0.12140(4) 0.01288(17) Uani 1 1 d .
P2 P 0.14386(9) 0.26708(4) 0.23088(4) 0.01236(18) Uani 1 1 d .
C10 C 0.2662(3) 0.39356(18) 0.19601(19) 0.0170(7) Uani 1 1 d .
H10 H 0.2937 0.4087 0.2445 0.02 Uiso 1 1 calc R
C35 C 0.4943(4) 0.0605(2) 0.2869(2) 0.0307(10) Uani 1 1 d .
H35 H 0.5062 0.0213 0.2603 0.037 Uiso 1 1 calc R
C27 C 0.1778(3) 0.29180(18) 0.32708(17) 0.0145(7) Uani 1 1 d .
C26 C -0.1008(3) 0.2385(2) 0.26479(19) 0.0198(8) Uani 1 1 d .
H26A H -0.0696 0.2548 0.3142 0.03 Uiso 1 1 calc R
H26B H -0.0781 0.1916 0.2615 0.03 Uiso 1 1 calc R
H26C H -0.1949 0.2436 0.2538 0.03 Uiso 1 1 calc R
C32 C 0.1720(3) 0.35516(18) 0.35495(17) 0.0158(7) Uani 1 1 d .
H32 H 0.1576 0.3921 0.3229 0.019 Uiso 1 1 calc R
C24 C -0.0897(4) 0.2514(2) 0.13410(19) 0.0248(9) Uani 1 1 d .
H24B H -0.0509 0.2762 0.0977 0.037 Uiso 1 1 calc R
H24A H -0.1839 0.2564 0.1241 0.037 Uiso 1 1 calc R
H24C H -0.0672 0.2044 0.1317 0.037 Uiso 1 1 calc R
C31 C 0.1873(3) 0.36456(19) 0.43052(18) 0.0165(7) Uani 1 1 d .
H31 H 0.184 0.4079 0.45 0.02 Uiso 1 1 calc R
C38 C 0.4611(4) 0.1751(2) 0.36393(19) 0.0217(8) Uani 1 1 d .
H38 H 0.4514 0.2153 0.3892 0.026 Uiso 1 1 calc R
C46 C 0.0693(4) 0.9931(2) 0.0149(2) 0.0277(9) Uani 1 1 d .
H46B H 0.1259 1.0245 -0.0061 0.033 Uiso 1 1 calc R
H46A H 0.0923 0.9475 0.002 0.033 Uiso 1 1 calc R
C1 C 0.4510(3) 0.24635(18) 0.12544(18) 0.0153(7) Uani 1 1 d .
C29 C 0.2136(4) 0.2471(2) 0.44898(18) 0.0192(8) Uani 1 1 d .
H29 H 0.2279 0.2107 0.4817 0.023 Uiso 1 1 calc R
C20 C 0.6845(4) 0.0136(2) 0.1177(2) 0.0244(8) Uani 1 1 d .
H20 H 0.75 -0.019 0.1179 0.029 Uiso 1 1 calc R
C7 C 0.1776(3) 0.33120(18) 0.09713(17) 0.0146(7) Uani 1 1 d .
H7 H 0.1354 0.2965 0.068 0.017 Uiso 1 1 calc R
C37 C 0.5834(4) 0.1549(2) 0.3557(2) 0.0291(10) Uani 1 1 d .
H37 H 0.6565 0.1802 0.3766 0.035 Uiso 1 1 calc R
C45 C 0.4663(6) 0.0235(3) 0.4769(3) 0.066(2) Uani 1 1 d .
H45B H 0.4265 0.0032 0.4301 0.079 Uiso 1 1 calc R
H45A H 0.524 0.06 0.4667 0.079 Uiso 1 1 calc R
C40 C 0.0450(4) 0.07132(19) 0.28225(19) 0.0212(8) Uani 1 1 d .
H40 H 0.077 0.0765 0.2375 0.025 Uiso 1 1 calc R
C22 C 0.6211(4) 0.12528(19) 0.13983(19) 0.0196(8) Uani 1 1 d .
H22 H 0.6439 0.169 0.156 0.023 Uiso 1 1 calc R
C11 C 0.2705(3) 0.16618(17) 0.02908(17) 0.0147(7) Uani 1 1 d .
C8 C 0.2283(3) 0.38845(19) 0.07031(19) 0.0181(8) Uani 1 1 d .
H8 H 0.2257 0.3994 0.0203 0.022 Uiso 1 1 calc R
C6 C 0.1992(3) 0.33298(18) 0.17596(17) 0.0140(7) Uani 1 1 d .
C36 C 0.5997(4) 0.0972(3) 0.3167(2) 0.0352(11) Uani 1 1 d .
H36 H 0.6841 0.0833 0.3108 0.042 Uiso 1 1 calc R
C9 C 0.2849(3) 0.42760(19) 0.13119(19) 0.0187(7) Uani 1 1 d .
H9 H 0.3274 0.469 0.1289 0.022 Uiso 1 1 calc R
C2 C 0.4799(3) 0.28994(18) 0.06917(18) 0.0156(7) Uani 1 1 d .
H2 H 0.4576 0.2826 0.0181 0.019 Uiso 1 1 calc R
C12 C 0.3273(4) 0.16342(18) -0.03362(18) 0.0174(7) Uani 1 1 d .
H12 H 0.4188 0.1635 -0.0298 0.021 Uiso 1 1 calc R
C14 C 0.1164(4) 0.15976(18) -0.10801(18) 0.0211(8) Uani 1 1 d .
H14 H 0.0643 0.1568 -0.1547 0.025 Uiso 1 1 calc R
C25 C -0.0750(4) 0.35199(19) 0.2139(2) 0.0209(8) Uani 1 1 d .
H25A H -0.0344 0.3772 0.1784 0.031 Uiso 1 1 calc R
H25B H -0.0448 0.369 0.2631 0.031 Uiso 1 1 calc R
H25C H -0.1691 0.3567 0.2024 0.031 Uiso 1 1 calc R
C3 C 0.5470(3) 0.34547(18) 0.10234(18) 0.0160(7) Uani 1 1 d .
H3 H 0.577 0.3821 0.0776 0.019 Uiso 1 1 calc R
C4 C 0.5617(3) 0.33686(18) 0.17949(18) 0.0151(7) Uani 1 1 d .
H4 H 0.6035 0.3669 0.2151 0.018 Uiso 1 1 calc R
C39 C 0.0957(3) 0.11154(18) 0.34164(18) 0.0159(7) Uani 1 1 d .
C5 C 0.5040(3) 0.27651(18) 0.19395(18) 0.0170(7) Uani 1 1 d .
H5 H 0.5006 0.2586 0.241 0.02 Uiso 1 1 calc R
C33 C 0.3483(4) 0.13780(18) 0.33588(18) 0.0166(7) Uani 1 1 d .
C34 C 0.3689(4) 0.08003(19) 0.29517(18) 0.0205(8) Uani 1 1 d .
H34 H 0.2969 0.0544 0.2734 0.025 Uiso 1 1 calc R
C42 C -0.0984(4) 0.0153(2) 0.3507(2) 0.0268(9) Uani 1 1 d .
H42 H -0.1627 -0.0173 0.3539 0.032 Uiso 1 1 calc R
B1 B 0.2089(4) 0.1639(2) 0.33907(19) 0.0169(8) Uani 1 1 d .
C30 C 0.2072(4) 0.31119(19) 0.47623(18) 0.0194(8) Uani 1 1 d .
H30 H 0.2168 0.3179 0.5275 0.023 Uiso 1 1 calc R
C13 C 0.2506(4) 0.1605(2) -0.10172(19) 0.0240(9) Uani 1 1 d .
H13 H 0.2899 0.1591 -0.1444 0.029 Uiso 1 1 calc R
C16 C 0.1366(3) 0.16559(18) 0.02241(18) 0.0167(7) Uani 1 1 d .
H16 H 0.0968 0.1667 0.0649 0.02 Uiso 1 1 calc R
C44 C 0.0425(4) 0.10146(19) 0.40524(19) 0.0210(8) Uani 1 1 d .
H44 H 0.0727 0.128 0.4467 0.025 Uiso 1 1 calc R
C17 C 0.4918(3) 0.10907(18) 0.11607(17) 0.0152(7) Uani 1 1 d .
C21 C 0.7169(4) 0.0773(2) 0.1399(2) 0.0243(8) Uani 1 1 d .
H21 H 0.805 0.0886 0.1554 0.029 Uiso 1 1 calc R
C19 C 0.5576(4) -0.0027(2) 0.0954(2) 0.0257(9) Uani 1 1 d .
H19 H 0.5354 -0.0468 0.0805 0.031 Uiso 1 1 calc R
C23 C -0.0384(3) 0.27823(18) 0.21024(18) 0.0164(7) Uani 1 1 d .
C41 C -0.0501(4) 0.0243(2) 0.2866(2) 0.0244(9) Uani 1 1 d .
H41 H -0.0821 -0.0019 0.2451 0.029 Uiso 1 1 calc R
C43 C -0.0519(4) 0.0546(2) 0.4107(2) 0.0220(8) Uani 1 1 d .
H43 H -0.0848 0.0494 0.4551 0.026 Uiso 1 1 calc R
C15 C 0.0598(4) 0.16334(19) -0.0467(2) 0.0226(8) Uani 1 1 d .
H15 H -0.0317 0.1643 -0.0509 0.027 Uiso 1 1 calc R
C18 C 0.4610(4) 0.04448(19) 0.0944(2) 0.0225(8) Uani 1 1 d .
H18 H 0.3733 0.0325 0.0788 0.027 Uiso 1 1 calc R
Cl1 Cl 0.33962(12) 0.05402(6) 0.52973(6) 0.0398(3) Uani 1 1 d .
Cl2 Cl 0.09134(11) 1.00229(6) 0.11191(5) 0.0356(3) Uani 1 1 d .
C28 C 0.1992(3) 0.23600(18) 0.37329(18) 0.0151(7) Uani 1 1 d .
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 0 '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'
O O 0.0106 0.006 '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'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 '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
C33 Pd1 B1 40.33(14) .
C33 Pd1 P2 110.33(10) .
B1 Pd1 P2 78.86(11) .
C33 Pd1 P1 123.55(10) .
B1 Pd1 P1 163.78(11) .
P2 Pd1 P1 112.07(3) .
C33 Pd1 C34 34.86(12) .
B1 Pd1 C34 66.56(13) .
P2 Pd1 C34 144.22(9) .
P1 Pd1 C34 100.15(9) .
C1 Fe1 C7 109.40(14) .
C1 Fe1 C5 41.53(13) .
C7 Fe1 C5 136.12(15) .
C1 Fe1 C2 41.33(13) .
C7 Fe1 C2 113.18(14) .
C5 Fe1 C2 68.94(14) .
C1 Fe1 C9 172.90(14) .
C7 Fe1 C9 68.34(15) .
C5 Fe1 C9 144.53(14) .
C2 Fe1 C9 132.60(14) .
C1 Fe1 C10 145.47(14) .
C7 Fe1 C10 68.66(14) .
C5 Fe1 C10 114.94(14) .
C2 Fe1 C10 172.84(15) .
C9 Fe1 C10 40.85(14) .
C1 Fe1 C8 133.19(14) .
C7 Fe1 C8 40.11(14) .
C5 Fe1 C8 174.46(15) .
C2 Fe1 C8 107.99(14) .
C9 Fe1 C8 40.89(14) .
C10 Fe1 C8 68.64(14) .
C1 Fe1 C4 68.95(14) .
C7 Fe1 C4 175.89(14) .
C5 Fe1 C4 40.25(14) .
C2 Fe1 C4 68.28(14) .
C9 Fe1 C4 113.76(15) .
C10 Fe1 C4 110.39(14) .
C8 Fe1 C4 143.71(15) .
C1 Fe1 C6 114.06(15) .
C7 Fe1 C6 41.52(13) .
C5 Fe1 C6 110.60(14) .
C2 Fe1 C6 144.83(14) .
C9 Fe1 C6 69.08(14) .
C10 Fe1 C6 40.86(14) .
C8 Fe1 C6 69.03(14) .
C4 Fe1 C6 135.22(13) .
C1 Fe1 C3 68.98(15) .
C7 Fe1 C3 142.79(13) .
C5 Fe1 C3 68.38(14) .
C2 Fe1 C3 40.33(14) .
C9 Fe1 C3 108.45(15) .
C10 Fe1 C3 134.22(14) .
C8 Fe1 C3 112.54(14) .
C4 Fe1 C3 40.69(13) .
C6 Fe1 C3 174.56(14) .
C1 P1 C11 105.19(16) .
C1 P1 C17 101.57(17) .
C11 P1 C17 102.10(15) .
C1 P1 Pd1 105.13(12) .
C11 P1 Pd1 120.38(12) .
C17 P1 Pd1 120.11(11) .
C6 P2 C27 108.42(16) .
C6 P2 C23 101.53(16) .
C27 P2 C23 101.34(16) .
C6 P2 Pd1 111.87(12) .
C27 P2 Pd1 105.47(12) .
C23 P2 Pd1 126.87(12) .
C9 C10 C6 108.7(3) .
C9 C10 Fe1 69.5(2) .
C6 C10 Fe1 69.8(2) .
C36 C35 C34 120.8(4) .
C32 C27 C28 121.5(3) .
C32 C27 P2 127.0(3) .
C28 C27 P2 111.2(3) .
C27 C32 C31 119.7(3) .
C30 C31 C32 119.8(3) .
C37 C38 C33 122.3(4) .
C46 C46 Cl2 108.4(4) 3_575
C2 C1 C5 106.7(3) .
C2 C1 P1 131.6(3) .
C5 C1 P1 121.6(3) .
C2 C1 Fe1 69.9(2) .
C5 C1 Fe1 69.6(2) .
P1 C1 Fe1 123.83(19) .
C30 C29 C28 120.4(3) .
C19 C20 C21 119.8(4) .
C8 C7 C6 109.5(3) .
C8 C7 Fe1 70.7(2) .
C6 C7 Fe1 70.09(18) .
C38 C37 C36 119.9(4) .
C45 C45 Cl1 103.4(6) 3_656
C41 C40 C39 122.4(4) .
C21 C22 C17 120.0(4) .
C16 C11 C12 119.1(3) .
C16 C11 P1 117.4(3) .
C12 C11 P1 123.4(3) .
C7 C8 C9 108.0(3) .
C7 C8 Fe1 69.23(19) .
C9 C8 Fe1 69.45(19) .
C10 C6 C7 106.0(3) .
C10 C6 P2 131.6(3) .
C7 C6 P2 122.3(3) .
C10 C6 Fe1 69.4(2) .
C7 C6 Fe1 68.39(19) .
P2 C6 Fe1 127.11(18) .
C35 C36 C37 120.1(4) .
C10 C9 C8 107.8(3) .
C10 C9 Fe1 69.7(2) .
C8 C9 Fe1 69.7(2) .
C3 C2 C1 108.5(3) .
C3 C2 Fe1 70.4(2) .
C1 C2 Fe1 68.8(2) .
C13 C12 C11 120.1(3) .
C15 C14 C13 119.7(3) .
C2 C3 C4 107.9(3) .
C2 C3 Fe1 69.3(2) .
C4 C3 Fe1 69.46(19) .
C5 C4 C3 108.5(3) .
C5 C4 Fe1 69.31(19) .
C3 C4 Fe1 69.85(19) .
C44 C39 C40 115.3(3) .
C44 C39 B1 121.3(3) .
C40 C39 B1 123.3(3) .
C4 C5 C1 108.4(3) .
C4 C5 Fe1 70.44(19) .
C1 C5 Fe1 68.91(19) .
C34 C33 C38 116.0(3) .
C34 C33 B1 121.2(3) .
C38 C33 B1 122.2(3) .
C34 C33 Pd1 80.35(19) .
C38 C33 Pd1 112.8(2) .
B1 C33 Pd1 70.71(18) .
C35 C34 C33 120.8(4) .
C35 C34 Pd1 121.9(3) .
C33 C34 Pd1 64.78(18) .
C41 C42 C43 119.1(4) .
C33 B1 C39 118.8(3) .
C33 B1 C28 116.2(3) .
C39 B1 C28 119.8(3) .
C33 B1 Pd1 68.96(19) .
C39 B1 Pd1 110.2(2) .
C28 B1 Pd1 110.7(2) .
C31 C30 C29 121.2(3) .
C12 C13 C14 120.5(3) .
C11 C16 C15 120.4(3) .
C43 C44 C39 123.1(4) .
C18 C17 C22 118.8(3) .
C18 C17 P1 120.2(3) .
C22 C17 P1 120.8(3) .
C20 C21 C22 120.4(4) .
C20 C19 C18 120.7(4) .
C26 C23 C24 107.7(3) .
C26 C23 C25 110.1(3) .
C24 C23 C25 109.2(3) .
C26 C23 P2 109.2(2) .
C24 C23 P2 109.8(3) .
C25 C23 P2 110.8(2) .
C42 C41 C40 120.4(4) .
C44 C43 C42 119.7(4) .
C14 C15 C16 120.1(4) .
C17 C18 C19 120.4(4) .
C29 C28 C27 117.4(3) .
C29 C28 B1 122.6(3) .
C27 C28 B1 119.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C33 2.254(3) .
Pd1 B1 2.279(4) .
Pd1 P2 2.2819(10) .
Pd1 P1 2.3530(9) .
Pd1 C34 2.456(3) .
Fe1 C1 2.025(4) .
Fe1 C7 2.026(3) .
Fe1 C5 2.034(3) .
Fe1 C2 2.039(3) .
Fe1 C9 2.042(4) .
Fe1 C10 2.044(4) .
Fe1 C8 2.045(3) .
Fe1 C4 2.048(3) .
Fe1 C6 2.049(3) .
Fe1 C3 2.054(4) .
P1 C1 1.799(4) .
P1 C11 1.831(3) .
P1 C17 1.832(4) .
P2 C6 1.826(4) .
P2 C27 1.833(3) .
P2 C23 1.900(4) .
C10 C9 1.426(5) .
C10 C6 1.429(5) .
C35 C36 1.371(7) .
C35 C34 1.404(6) .
C27 C32 1.384(5) .
C27 C28 1.412(5) .
C26 C23 1.519(5) .
C32 C31 1.399(4) .
C24 C23 1.528(5) .
C31 C30 1.366(5) .
C38 C37 1.376(5) .
C38 C33 1.427(5) .
C46 C46 1.496(8) 3_575
C46 Cl2 1.788(4) .
C1 C2 1.434(5) .
C1 C5 1.439(5) .
C29 C30 1.394(5) .
C29 C28 1.407(5) .
C20 C19 1.368(5) .
C20 C21 1.375(6) .
C7 C8 1.396(5) .
C7 C6 1.445(4) .
C37 C36 1.397(6) .
C45 C45 1.393(10) 3_656
C45 Cl1 1.876(7) .
C40 C41 1.388(5) .
C40 C39 1.403(5) .
C22 C21 1.395(5) .
C22 C17 1.395(5) .
C11 C16 1.389(5) .
C11 C12 1.390(5) .
C8 C9 1.428(5) .
C2 C3 1.411(5) .
C12 C13 1.386(5) .
C14 C15 1.367(5) .
C14 C13 1.393(6) .
C25 C23 1.541(5) .
C3 C4 1.426(5) .
C4 C5 1.405(5) .
C39 C44 1.398(5) .
C39 B1 1.596(6) .
C33 C34 1.424(5) .
C33 B1 1.563(6) .
C42 C41 1.377(6) .
C42 C43 1.391(6) .
B1 C28 1.597(5) .
C16 C15 1.401(5) .
C44 C43 1.383(5) .
C17 C18 1.387(5) .
C19 C18 1.388(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C33 Pd1 P1 C1 -85.27(16)
B1 Pd1 P1 C1 -79.7(4)
P2 Pd1 P1 C1 50.66(12)
C34 Pd1 P1 C1 -113.45(15)
C33 Pd1 P1 C11 156.49(17)
B1 Pd1 P1 C11 162.1(4)
P2 Pd1 P1 C11 -67.57(14)
C34 Pd1 P1 C11 128.31(16)
C33 Pd1 P1 C17 28.12(18)
B1 Pd1 P1 C17 33.7(4)
P2 Pd1 P1 C17 164.05(13)
C34 Pd1 P1 C17 -0.06(17)
C33 Pd1 P2 C6 123.20(15)
B1 Pd1 P2 C6 148.84(16)
P1 Pd1 P2 C6 -18.62(12)
C34 Pd1 P2 C6 133.9(2)
C33 Pd1 P2 C27 5.53(16)
B1 Pd1 P2 C27 31.17(16)
P1 Pd1 P2 C27 -136.29(12)
C34 Pd1 P2 C27 16.3(2)
C33 Pd1 P2 C23 -112.03(17)
B1 Pd1 P2 C23 -86.39(18)
P1 Pd1 P2 C23 106.15(14)
C34 Pd1 P2 C23 -101.3(2)
C1 Fe1 C10 C9 -174.7(2)
C7 Fe1 C10 C9 -81.1(2)
C5 Fe1 C10 C9 146.7(2)
C8 Fe1 C10 C9 -37.9(2)
C4 Fe1 C10 C9 103.1(2)
C6 Fe1 C10 C9 -120.2(3)
C3 Fe1 C10 C9 63.2(3)
C1 Fe1 C10 C6 -54.5(3)
C7 Fe1 C10 C6 39.01(19)
C5 Fe1 C10 C6 -93.2(2)
C9 Fe1 C10 C6 120.2(3)
C8 Fe1 C10 C6 82.2(2)
C4 Fe1 C10 C6 -136.70(19)
C3 Fe1 C10 C6 -176.61(19)
C6 P2 C27 C32 35.4(4)
C23 P2 C27 C32 -71.0(4)
Pd1 P2 C27 C32 155.4(3)
C6 P2 C27 C28 -150.8(3)
C23 P2 C27 C28 102.8(3)
Pd1 P2 C27 C28 -30.9(3)
C28 C27 C32 C31 -0.1(5)
P2 C27 C32 C31 173.1(3)
C27 C32 C31 C30 -0.4(5)
C11 P1 C1 C2 -16.6(4)
C17 P1 C1 C2 89.5(4)
Pd1 P1 C1 C2 -144.7(3)
C11 P1 C1 C5 161.1(3)
C17 P1 C1 C5 -92.8(3)
Pd1 P1 C1 C5 33.1(3)
C11 P1 C1 Fe1 75.8(2)
C17 P1 C1 Fe1 -178.15(19)
Pd1 P1 C1 Fe1 -52.3(2)
C7 Fe1 C1 C2 103.4(2)
C5 Fe1 C1 C2 -117.6(3)
C10 Fe1 C1 C2 -176.3(2)
C8 Fe1 C1 C2 64.8(3)
C4 Fe1 C1 C2 -80.6(2)
C6 Fe1 C1 C2 148.0(2)
C3 Fe1 C1 C2 -36.9(2)
C7 Fe1 C1 C5 -139.0(2)
C2 Fe1 C1 C5 117.6(3)
C10 Fe1 C1 C5 -58.7(3)
C8 Fe1 C1 C5 -177.6(2)
C4 Fe1 C1 C5 37.0(2)
C6 Fe1 C1 C5 -94.4(2)
C3 Fe1 C1 C5 80.7(2)
C7 Fe1 C1 P1 -23.9(2)
C5 Fe1 C1 P1 115.1(3)
C2 Fe1 C1 P1 -127.3(3)
C10 Fe1 C1 P1 56.3(3)
C8 Fe1 C1 P1 -62.5(3)
C4 Fe1 C1 P1 152.0(2)
C6 Fe1 C1 P1 20.7(2)
C3 Fe1 C1 P1 -164.2(2)
C1 Fe1 C7 C8 -135.1(2)
C5 Fe1 C7 C8 -173.9(2)
C2 Fe1 C7 C8 -90.8(2)
C9 Fe1 C7 C8 37.7(2)
C10 Fe1 C7 C8 81.8(2)
C6 Fe1 C7 C8 120.2(3)
C3 Fe1 C7 C8 -54.6(3)
C1 Fe1 C7 C6 104.7(2)
C5 Fe1 C7 C6 65.9(3)
C2 Fe1 C7 C6 149.1(2)
C9 Fe1 C7 C6 -82.5(2)
C10 Fe1 C7 C6 -38.4(2)
C8 Fe1 C7 C6 -120.2(3)
C3 Fe1 C7 C6 -174.8(2)
C33 C38 C37 C36 2.2(6)
C1 P1 C11 C16 -117.3(3)
C17 P1 C11 C16 137.0(3)
Pd1 P1 C11 C16 0.9(3)
C1 P1 C11 C12 63.5(3)
C17 P1 C11 C12 -42.2(3)
Pd1 P1 C11 C12 -178.3(3)
C6 C7 C8 C9 0.8(4)
Fe1 C7 C8 C9 -58.8(2)
C6 C7 C8 Fe1 59.5(2)
C1 Fe1 C8 C7 66.0(3)
C2 Fe1 C8 C7 104.9(2)
C9 Fe1 C8 C7 -119.7(3)
C10 Fe1 C8 C7 -81.8(2)
C4 Fe1 C8 C7 -177.5(2)
C6 Fe1 C8 C7 -37.9(2)
C3 Fe1 C8 C7 147.8(2)
C1 Fe1 C8 C9 -174.3(2)
C7 Fe1 C8 C9 119.7(3)
C2 Fe1 C8 C9 -135.4(2)
C10 Fe1 C8 C9 37.9(2)
C4 Fe1 C8 C9 -57.8(3)
C6 Fe1 C8 C9 81.9(2)
C3 Fe1 C8 C9 -92.5(2)
C9 C10 C6 C7 -0.1(4)
Fe1 C10 C6 C7 -58.8(2)
C9 C10 C6 P2 -179.4(3)
Fe1 C10 C6 P2 121.9(3)
C9 C10 C6 Fe1 58.8(2)
C8 C7 C6 C10 -0.4(4)
Fe1 C7 C6 C10 59.5(2)
C8 C7 C6 P2 179.0(2)
Fe1 C7 C6 P2 -121.2(3)
C8 C7 C6 Fe1 -59.9(2)
C27 P2 C6 C10 4.1(4)
C23 P2 C6 C10 110.3(3)
Pd1 P2 C6 C10 -111.8(3)
C27 P2 C6 C7 -175.1(3)
C23 P2 C6 C7 -68.9(3)
Pd1 P2 C6 C7 69.0(3)
C27 P2 C6 Fe1 98.8(2)
C23 P2 C6 Fe1 -155.0(2)
Pd1 P2 C6 Fe1 -17.1(2)
C1 Fe1 C6 C10 149.6(2)
C7 Fe1 C6 C10 -117.8(3)
C5 Fe1 C6 C10 104.7(2)
C2 Fe1 C6 C10 -172.9(2)
C9 Fe1 C6 C10 -37.3(2)
C8 Fe1 C6 C10 -81.2(2)
C4 Fe1 C6 C10 65.9(3)
C1 Fe1 C6 C7 -92.6(2)
C5 Fe1 C6 C7 -137.5(2)
C2 Fe1 C6 C7 -55.1(3)
C9 Fe1 C6 C7 80.5(2)
C10 Fe1 C6 C7 117.8(3)
C8 Fe1 C6 C7 36.6(2)
C4 Fe1 C6 C7 -176.3(2)
C1 Fe1 C6 P2 22.4(3)
C7 Fe1 C6 P2 114.9(3)
C5 Fe1 C6 P2 -22.5(3)
C2 Fe1 C6 P2 59.8(3)
C9 Fe1 C6 P2 -164.5(3)
C10 Fe1 C6 P2 -127.3(3)
C8 Fe1 C6 P2 151.5(3)
C4 Fe1 C6 P2 -61.4(3)
C34 C35 C36 C37 -0.2(6)
C38 C37 C36 C35 -0.3(6)
C6 C10 C9 C8 0.5(4)
Fe1 C10 C9 C8 59.4(2)
C6 C10 C9 Fe1 -58.9(2)
C7 C8 C9 C10 -0.8(4)
Fe1 C8 C9 C10 -59.4(2)
C7 C8 C9 Fe1 58.7(2)
C7 Fe1 C9 C10 82.0(2)
C5 Fe1 C9 C10 -59.2(3)
C2 Fe1 C9 C10 -175.9(2)
C8 Fe1 C9 C10 119.0(3)
C4 Fe1 C9 C10 -94.2(2)
C6 Fe1 C9 C10 37.28(19)
C3 Fe1 C9 C10 -137.6(2)
C7 Fe1 C9 C8 -37.0(2)
C5 Fe1 C9 C8 -178.2(2)
C2 Fe1 C9 C8 65.1(3)
C10 Fe1 C9 C8 -119.0(3)
C4 Fe1 C9 C8 146.8(2)
C6 Fe1 C9 C8 -81.7(2)
C3 Fe1 C9 C8 103.4(2)
C5 C1 C2 C3 -0.8(4)
P1 C1 C2 C3 177.2(3)
Fe1 C1 C2 C3 59.3(2)
C5 C1 C2 Fe1 -60.1(2)
P1 C1 C2 Fe1 117.9(3)
C1 Fe1 C2 C3 -120.0(3)
C7 Fe1 C2 C3 146.5(2)
C5 Fe1 C2 C3 -81.0(2)
C9 Fe1 C2 C3 65.3(3)
C8 Fe1 C2 C3 103.9(2)
C4 Fe1 C2 C3 -37.6(2)
C6 Fe1 C2 C3 -177.2(2)
C7 Fe1 C2 C1 -93.5(2)
C5 Fe1 C2 C1 39.0(2)
C9 Fe1 C2 C1 -174.7(2)
C8 Fe1 C2 C1 -136.1(2)
C4 Fe1 C2 C1 82.4(2)
C6 Fe1 C2 C1 -57.2(3)
C3 Fe1 C2 C1 120.0(3)
C16 C11 C12 C13 0.4(5)
P1 C11 C12 C13 179.6(3)
C1 C2 C3 C4 0.5(4)
Fe1 C2 C3 C4 58.9(2)
C1 C2 C3 Fe1 -58.4(2)
C1 Fe1 C3 C2 37.77(19)
C7 Fe1 C3 C2 -57.0(3)
C5 Fe1 C3 C2 82.5(2)
C9 Fe1 C3 C2 -135.2(2)
C10 Fe1 C3 C2 -173.2(2)
C8 Fe1 C3 C2 -91.6(2)
C4 Fe1 C3 C2 119.5(3)
C1 Fe1 C3 C4 -81.8(2)
C7 Fe1 C3 C4 -176.5(2)
C5 Fe1 C3 C4 -37.0(2)
C2 Fe1 C3 C4 -119.5(3)
C9 Fe1 C3 C4 105.3(2)
C10 Fe1 C3 C4 67.3(3)
C8 Fe1 C3 C4 148.9(2)
C2 C3 C4 C5 -0.1(4)
Fe1 C3 C4 C5 58.7(2)
C2 C3 C4 Fe1 -58.8(2)
C1 Fe1 C4 C5 -38.1(2)
C2 Fe1 C4 C5 -82.6(2)
C9 Fe1 C4 C5 149.0(2)
C10 Fe1 C4 C5 104.9(2)
C8 Fe1 C4 C5 -173.7(2)
C6 Fe1 C4 C5 65.3(3)
C3 Fe1 C4 C5 -119.9(3)
C1 Fe1 C4 C3 81.8(2)
C5 Fe1 C4 C3 119.9(3)
C2 Fe1 C4 C3 37.3(2)
C9 Fe1 C4 C3 -91.1(2)
C10 Fe1 C4 C3 -135.2(2)
C8 Fe1 C4 C3 -53.8(3)
C6 Fe1 C4 C3 -174.7(2)
C41 C40 C39 C44 -0.7(5)
C41 C40 C39 B1 177.5(4)
C3 C4 C5 C1 -0.4(4)
Fe1 C4 C5 C1 58.6(2)
C3 C4 C5 Fe1 -59.1(2)
C2 C1 C5 C4 0.7(4)
P1 C1 C5 C4 -177.5(3)
Fe1 C1 C5 C4 -59.6(2)
C2 C1 C5 Fe1 60.3(2)
P1 C1 C5 Fe1 -117.9(3)
C1 Fe1 C5 C4 119.7(3)
C7 Fe1 C5 C4 -177.1(2)
C2 Fe1 C5 C4 80.9(2)
C9 Fe1 C5 C4 -54.3(3)
C10 Fe1 C5 C4 -92.6(2)
C6 Fe1 C5 C4 -136.9(2)
C3 Fe1 C5 C4 37.4(2)
C7 Fe1 C5 C1 63.2(3)
C2 Fe1 C5 C1 -38.8(2)
C9 Fe1 C5 C1 -174.0(2)
C10 Fe1 C5 C1 147.7(2)
C4 Fe1 C5 C1 -119.7(3)
C6 Fe1 C5 C1 103.4(2)
C3 Fe1 C5 C1 -82.3(2)
C37 C38 C33 C34 -3.4(5)
C37 C38 C33 B1 -174.4(3)
C37 C38 C33 Pd1 -93.5(4)
B1 Pd1 C33 C34 128.0(3)
P2 Pd1 C33 C34 169.0(2)
P1 Pd1 C33 C34 -54.4(3)
B1 Pd1 C33 C38 -117.7(4)
P2 Pd1 C33 C38 -76.7(3)
P1 Pd1 C33 C38 59.9(3)
C34 Pd1 C33 C38 114.3(4)
P2 Pd1 C33 B1 41.0(2)
P1 Pd1 C33 B1 177.58(18)
C34 Pd1 C33 B1 -128.0(3)
C36 C35 C34 C33 -1.2(5)
C36 C35 C34 Pd1 76.5(4)
C38 C33 C34 C35 2.8(5)
B1 C33 C34 C35 173.9(3)
Pd1 C33 C34 C35 113.6(3)
C38 C33 C34 Pd1 -110.7(3)
B1 C33 C34 Pd1 60.4(3)
C33 Pd1 C34 C35 -111.9(4)
B1 Pd1 C34 C35 -145.7(4)
P2 Pd1 C34 C35 -129.7(3)
P1 Pd1 C34 C35 24.6(3)
B1 Pd1 C34 C33 -33.8(2)
P2 Pd1 C34 C33 -17.8(3)
P1 Pd1 C34 C33 136.5(2)
C34 C33 B1 C39 36.9(4)
C38 C33 B1 C39 -152.5(3)
Pd1 C33 B1 C39 102.1(3)
C34 C33 B1 C28 -168.7(3)
C38 C33 B1 C28 1.9(5)
Pd1 C33 B1 C28 -103.4(3)
C34 C33 B1 Pd1 -65.2(3)
C38 C33 B1 Pd1 105.3(3)
C44 C39 B1 C33 108.1(4)
C40 C39 B1 C33 -69.9(4)
C44 C39 B1 C28 -45.4(5)
C40 C39 B1 C28 136.5(3)
C44 C39 B1 Pd1 -175.4(3)
C40 C39 B1 Pd1 6.5(4)
P2 Pd1 B1 C33 -141.2(2)
P1 Pd1 B1 C33 -7.2(5)
C34 Pd1 B1 C33 29.4(2)
C33 Pd1 B1 C39 -114.1(3)
P2 Pd1 B1 C39 104.7(2)
P1 Pd1 B1 C39 -121.3(3)
C34 Pd1 B1 C39 -84.7(3)
C33 Pd1 B1 C28 111.1(3)
P2 Pd1 B1 C28 -30.0(2)
P1 Pd1 B1 C28 103.9(4)
C34 Pd1 B1 C28 140.5(3)
C32 C31 C30 C29 0.6(6)
C28 C29 C30 C31 -0.3(6)
C11 C12 C13 C14 -0.6(6)
C15 C14 C13 C12 1.4(6)
C12 C11 C16 C15 -1.0(5)
P1 C11 C16 C15 179.7(3)
C40 C39 C44 C43 1.0(5)
B1 C39 C44 C43 -177.2(3)
C21 C22 C17 C18 1.4(5)
C21 C22 C17 P1 175.7(3)
C1 P1 C17 C18 -164.3(3)
C11 P1 C17 C18 -55.8(3)
Pd1 P1 C17 C18 80.4(3)
C1 P1 C17 C22 21.5(3)
C11 P1 C17 C22 130.0(3)
Pd1 P1 C17 C22 -93.7(3)
C19 C20 C21 C22 0.0(6)
C17 C22 C21 C20 -1.0(6)
C21 C20 C19 C18 0.5(6)
C6 P2 C23 C26 -166.5(2)
C27 P2 C23 C26 -54.8(3)
Pd1 P2 C23 C26 64.5(3)
C6 P2 C23 C24 75.6(3)
C27 P2 C23 C24 -172.7(3)
Pd1 P2 C23 C24 -53.4(3)
C6 P2 C23 C25 -45.1(3)
C27 P2 C23 C25 66.6(3)
Pd1 P2 C23 C25 -174.03(19)
C43 C42 C41 C40 0.9(6)
C39 C40 C41 C42 -0.2(6)
C39 C44 C43 C42 -0.4(6)
C41 C42 C43 C44 -0.6(6)
C13 C14 C15 C16 -2.1(6)
C11 C16 C15 C14 1.9(6)
C22 C17 C18 C19 -0.9(5)
P1 C17 C18 C19 -175.2(3)
C20 C19 C18 C17 0.0(6)
C30 C29 C28 C27 -0.2(5)
C30 C29 C28 B1 178.5(3)
C32 C27 C28 C29 0.4(5)
P2 C27 C28 C29 -173.8(3)
C32 C27 C28 B1 -178.4(3)
P2 C27 C28 B1 7.4(4)
C33 B1 C28 C29 -82.5(4)
C39 B1 C28 C29 71.7(4)
Pd1 B1 C28 C29 -158.5(3)
C33 B1 C28 C27 96.2(4)
C39 B1 C28 C27 -109.6(4)
Pd1 B1 C28 C27 20.2(4)
