#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/69/4116928.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_4116928
loop_
_publ_author_name
'Alan M. Allgeier'
'Caroline S. Slone'
'Chad A. Mirkin'
'Louise M. Liable-Sands'
'Glenn P. A. Yap'
'Arnold L. Rheingold'
_publ_contact_author
;
    Professor Chad A. Mirkin
 Department of Chemistry; Northwestern University; 2145 Sheridan Road;
Evanston, IL 60208-3113
;
_publ_contact_author_email       ' camirkin@chem.nwu.edu '
_publ_contact_author_fax         ' (847) 491-7713 '
_publ_contact_author_phone       ' (847) 491-2907 '
_publ_section_title
;
 Electrochemically Controlling Ligand Binding Affinity for Transition
 Metals via RHLs: The Importance of Electrostatic Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              550
_journal_page_last               559
_journal_paper_doi               10.1021/ja963008a
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C41.8 H38 B2 Cl1.2 F8 Fe O2 P2 Pd'
_chemical_formula_weight         1012.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.41(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.653(2)
_cell_length_b                   20.987(2)
_cell_length_c                   15.441(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4619.0(10)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7237
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.40393
_exptl_absorpt_correction_T_min  0.34064
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2037
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.116
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.506
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_restrained_S_obs      1.506
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_obs          0.0723
_refine_ls_shift/esd_max         -2.418
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         0.1642
_reflns_number_observed          2927
_reflns_number_total             5980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963008a_3.cif
_cod_data_source_block           mir07a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4619(1)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_original_formula_sum        'C41.80 H38 B2 Cl1.20 F8 Fe O2 P2 Pd'
_cod_database_code               4116928
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pd Pd 1.88614(6) 0.73996(4) 0.61024(6) 0.0496(3) Uani 1 d .
Fe Fe 1.92667(13) 0.55463(8) 0.63968(12) 0.0613(6) Uani 1 d .
P1 P 1.9885(2) 0.81974(15) 0.6374(2) 0.0509(9) Uani 1 d .
P2 P 1.7603(2) 0.79724(15) 0.5494(2) 0.0537(9) Uani 1 d .
O1 O 2.0094(5) 0.6863(3) 0.6745(5) 0.053(2) Uani 1 d .
O2 O 1.7880(5) 0.6620(3) 0.5741(5) 0.062(2) Uani 1 d .
C1 C 2.0325(6) 0.5892(5) 0.5899(5) 0.063(3) Uani 1 d G
H1A H 2.0264(6) 0.6077(5) 0.5306(5) 0.075 Uiso 1 calc R
C2 C 2.0501(6) 0.5241(4) 0.6129(7) 0.081(4) Uani 1 d G
H2A H 2.0569(10) 0.4897(6) 0.5720(10) 0.097 Uiso 1 calc R
C3 C 2.0537(6) 0.5174(4) 0.7052(7) 0.082(4) Uani 1 d G
H3A H 2.0633(10) 0.4775(5) 0.7390(11) 0.098 Uiso 1 calc R
C4 C 2.0384(6) 0.5784(5) 0.7391(5) 0.076(4) Uani 1 d G
H4A H 2.0367(10) 0.5880(8) 0.8008(5) 0.091 Uiso 1 calc R
C5 C 2.0253(6) 0.6227(3) 0.6679(7) 0.056(3) Uani 1 d G
C6 C 1.8096(6) 0.5720(5) 0.6841(6) 0.069(4) Uani 1 d G
H6A H 1.8067(6) 0.5955(5) 0.7382(6) 0.082 Uiso 1 calc R
C7 C 1.8219(6) 0.5052(5) 0.6776(7) 0.089(5) Uani 1 d G
H7A H 1.8302(10) 0.4746(7) 0.7268(9) 0.107 Uiso 1 calc R
C8 C 1.8231(6) 0.4908(4) 0.5880(8) 0.082(4) Uani 1 d G
H8A H 1.8321(10) 0.4484(5) 0.5645(12) 0.098 Uiso 1 calc R
C9 C 1.8115(6) 0.5486(5) 0.5391(5) 0.077(4) Uani 1 d G
H9A H 1.8098(10) 0.5532(8) 0.4756(5) 0.092 Uiso 1 calc R
C10 C 1.8032(6) 0.5989(3) 0.5984(7) 0.064(4) Uani 1 d G
C11 C 2.0931(7) 0.7222(6) 0.7184(8) 0.061(4) Uani 1 d .
H11A H 2.1373(7) 0.7231(6) 0.6803(8) 0.073 Uiso 1 calc R
H11B H 2.1233(7) 0.7013(6) 0.7736(8) 0.073 Uiso 1 calc R
C12 C 2.0670(7) 0.7899(5) 0.7378(7) 0.050(3) Uani 1 d .
H12A H 2.1227(7) 0.8163(5) 0.7535(7) 0.060 Uiso 1 calc R
H12B H 2.0360(7) 0.7902(5) 0.7869(7) 0.060 Uiso 1 calc R
C13 C 1.6914(8) 0.6767(6) 0.5337(9) 0.075(4) Uani 1 d .
H13A H 1.6565(8) 0.6832(6) 0.5793(9) 0.091 Uiso 1 calc R
H13B H 1.6627(8) 0.6420(6) 0.4956(9) 0.091 Uiso 1 calc R
C14 C 1.6906(7) 0.7370(6) 0.4795(7) 0.061(3) Uani 1 d .
H14A H 1.6267(7) 0.7520(6) 0.4583(7) 0.074 Uiso 1 calc R
H14B H 1.7165(7) 0.7284(6) 0.4283(7) 0.074 Uiso 1 calc R
C15 C 2.0218(5) 0.7913(4) 0.4723(6) 0.070(4) Uani 1 d G
H15A H 1.9624(5) 0.7730(4) 0.4599(6) 0.084 Uiso 1 calc R
C16 C 2.0758(7) 0.7890(4) 0.4093(5) 0.083(4) Uani 1 d G
H16A H 2.0526(10) 0.7692(6) 0.3548(5) 0.100 Uiso 1 calc R
C17 C 2.1646(7) 0.8164(4) 0.4278(6) 0.090(5) Uani 1 d G
H17A H 2.2008(9) 0.8149(6) 0.3857(8) 0.108 Uiso 1 calc R
C18 C 2.1994(5) 0.8460(4) 0.5093(8) 0.090(5) Uani 1 d G
H18A H 2.2588(5) 0.8643(5) 0.5217(10) 0.108 Uiso 1 calc R
C19 C 2.1454(6) 0.8483(4) 0.5723(5) 0.063(4) Uani 1 d G
H19A H 2.1686(8) 0.8681(5) 0.6268(6) 0.076 Uiso 1 calc R
C20 C 2.0566(5) 0.8209(4) 0.5538(5) 0.049(3) Uani 1 d G
C21 C 1.9689(6) 0.9492(5) 0.6046(5) 0.078(4) Uani 1 d G
H21A H 1.9907(6) 0.9413(5) 0.5536(5) 0.093 Uiso 1 calc R
C22 C 1.9447(7) 1.0107(4) 0.6239(8) 0.108(6) Uani 1 d G
H22A H 1.9503(11) 1.0441(6) 0.5858(10) 0.129 Uiso 1 calc R
C23 C 1.9121(7) 1.0224(4) 0.7000(9) 0.114(6) Uani 1 d G
H23A H 1.8959(10) 1.0636(4) 0.7129(12) 0.137 Uiso 1 calc R
C24 C 1.9038(7) 0.9726(6) 0.7570(6) 0.112(6) Uani 1 d G
H24A H 1.8821(10) 0.9804(8) 0.8080(7) 0.134 Uiso 1 calc R
C25 C 1.9280(7) 0.9110(5) 0.7377(6) 0.091(5) Uani 1 d G
H25A H 1.9225(10) 0.8777(6) 0.7758(8) 0.110 Uiso 1 calc R
C26 C 1.9606(6) 0.8993(4) 0.6615(6) 0.056(3) Uani 1 d G
C27 C 1.7926(6) 0.8559(5) 0.3966(7) 0.098(5) Uani 1 d G
H27A H 1.8077(6) 0.8153(5) 0.3802(7) 0.117 Uiso 1 calc R
C28 C 1.7969(7) 0.9076(7) 0.3415(6) 0.117(7) Uani 1 d G
H28A H 1.8148(10) 0.9017(11) 0.2881(7) 0.141 Uiso 1 calc R
C29 C 1.7742(7) 0.9682(6) 0.3661(9) 0.131(8) Uani 1 d G
H29A H 1.7771(10) 1.0029(8) 0.3292(12) 0.157 Uiso 1 calc R
C30 C 1.7473(7) 0.9772(4) 0.4459(10) 0.125(7) Uani 1 d G
H30A H 1.7322(10) 1.0177(4) 0.4624(14) 0.150 Uiso 1 calc R
C31 C 1.7431(6) 0.9254(5) 0.5010(7) 0.085(4) Uani 1 d G
H31A H 1.7251(9) 0.9314(8) 0.5544(8) 0.102 Uiso 1 calc R
C32 C 1.7657(6) 0.8648(4) 0.4764(6) 0.068(4) Uani 1 d G
C33 C 1.7363(5) 0.8105(4) 0.7211(6) 0.070(4) Uani 1 d G
H33A H 1.7979(5) 0.7965(4) 0.7401(6) 0.084 Uiso 1 calc R
C34 C 1.6843(8) 0.8250(4) 0.7832(5) 0.086(4) Uani 1 d G
H34A H 1.7111(11) 0.8206(6) 0.8437(5) 0.103 Uiso 1 calc R
C35 C 1.5922(7) 0.8459(4) 0.7549(7) 0.088(5) Uani 1 d G
H35A H 1.5573(10) 0.8556(6) 0.7964(9) 0.105 Uiso 1 calc R
C36 C 1.5521(5) 0.8524(4) 0.6645(8) 0.092(5) Uani 1 d G
H36A H 1.4905(5) 0.8665(6) 0.6455(11) 0.111 Uiso 1 calc R
C37 C 1.6042(6) 0.8379(4) 0.6024(5) 0.078(4) Uani 1 d G
H37A H 1.5774(9) 0.8423(6) 0.5419(6) 0.094 Uiso 1 calc R
C38 C 1.6963(6) 0.8170(4) 0.6307(6) 0.051(3) Uani 1 d G
B1 B 0.9240(11) 0.7082(9) 0.8869(13) 0.069(5) Uani 1 d .
F1 F 0.8577(6) 0.6966(4) 0.8105(6) 0.127(3) Uani 1 d .
F2 F 0.8939(6) 0.6901(5) 0.9601(6) 0.134(3) Uani 1 d .
F3 F 0.9344(7) 0.7746(5) 0.8930(6) 0.137(3) Uani 1 d .
F4 F 1.0075(5) 0.6824(4) 0.8863(4) 0.082(2) Uani 1 d .
B2 B 1.3318(16) 0.8419(10) 0.8124(14) 0.084(5) Uani 1 d .
F5 F 1.3492(7) 0.8684(5) 0.7354(7) 0.146(4) Uani 1 d .
F6 F 1.3098(8) 0.7852(5) 0.7983(8) 0.161(4) Uani 1 d .
F7 F 1.4110(7) 0.8538(5) 0.8751(7) 0.152(4) Uani 1 d .
F8 F 1.2567(6) 0.8765(5) 0.8258(7) 0.140(4) Uani 1 d .
C50 C 1.3667(22) 0.7021(10) 0.6130(14) 0.121(12) Uani 0.60 d P
H50A H 1.3525(22) 0.7359(10) 0.6505(14) 0.145 Uiso 0.60 calc PR
H50B H 1.3794(22) 0.7225(10) 0.5606(14) 0.145 Uiso 0.60 calc PR
Cl1 Cl 1.4669(5) 0.6698(3) 0.6674(5) 0.118(3) Uani 0.60 d P
Cl2 Cl 1.2676(5) 0.6600(3) 0.5784(4) 0.099(2) Uani 0.60 d P
C51 C 1.9650(21) 0.9253(15) 0.9806(19) 0.134(11) Uiso 0.60 d P
C52 C 2.0287(17) 0.9745(11) 0.9966(17) 0.098(8) Uiso 0.60 d P
C53 C 0.8826(10) 0.5299(6) 0.9104(9) 0.086(4) Uiso 1 d .
C54 C 0.9749(9) 0.5174(6) 0.9467(8) 0.077(4) Uiso 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 0.0000 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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
O1 Pd O2 99.2(3) . .
O1 Pd P1 81.4(2) . .
O2 Pd P1 175.9(2) . .
O1 Pd P2 177.7(2) . .
O2 Pd P2 82.1(2) . .
P1 Pd P2 97.45(12) . .
C6 Fe C10 41.32(15) . .
C6 Fe C5 115.0(4) . .
C10 Fe C5 106.9(3) . .
C6 Fe C4 107.4(3) . .
C10 Fe C4 129.6(4) . .
C5 Fe C4 41.2(2) . .
C6 Fe C1 148.3(4) . .
C10 Fe C1 115.4(4) . .
C5 Fe C1 41.31(15) . .
C4 Fe C1 69.2(2) . .
C6 Fe C3 130.1(4) . .
C10 Fe C3 169.0(5) . .
C5 Fe C3 68.9(2) . .
C4 Fe C3 40.7(2) . .
C1 Fe C3 68.6(2) . .
C6 Fe C7 40.84(15) . .
C10 Fe C7 69.1(2) . .
C5 Fe C7 148.0(5) . .
C4 Fe C7 115.8(4) . .
C1 Fe C7 169.8(5) . .
C3 Fe C7 108.7(3) . .
C6 Fe C9 69.4(2) . .
C10 Fe C9 41.4(2) . .
C5 Fe C9 130.1(4) . .
C4 Fe C9 169.4(4) . .
C1 Fe C9 108.0(3) . .
C3 Fe C9 148.9(4) . .
C7 Fe C9 68.9(2) . .
C6 Fe C2 169.2(5) . .
C10 Fe C2 148.8(5) . .
C5 Fe C2 69.0(2) . .
C4 Fe C2 68.6(2) . .
C1 Fe C2 40.86(14) . .
C3 Fe C2 40.48(14) . .
C7 Fe C2 130.9(4) . .
C9 Fe C2 116.5(4) . .
C6 Fe C8 68.8(2) . .
C10 Fe C8 69.2(2) . .
C5 Fe C8 169.8(5) . .
C4 Fe C8 148.4(4) . .
C1 Fe C8 130.8(4) . .
C3 Fe C8 116.7(4) . .
C7 Fe C8 40.6(2) . .
C9 Fe C8 41.0(2) . .
C2 Fe C8 109.1(3) . .
C26 P1 C20 109.2(4) . .
C26 P1 C12 106.0(5) . .
C20 P1 C12 105.6(4) . .
C26 P1 Pd 124.7(3) . .
C20 P1 Pd 109.6(3) . .
C12 P1 Pd 99.6(4) . .
C38 P2 C32 111.1(5) . .
C38 P2 C14 105.4(5) . .
C32 P2 C14 105.9(5) . .
C38 P2 Pd 110.4(3) . .
C32 P2 Pd 122.1(3) . .
C14 P2 Pd 99.9(4) . .
C5 O1 C11 113.5(8) . .
C5 O1 Pd 127.9(6) . .
C11 O1 Pd 117.7(6) . .
C10 O2 C13 113.8(8) . .
C10 O2 Pd 126.8(6) . .
C13 O2 Pd 118.4(6) . .
C2 C1 C5 108.0 . .
C2 C1 Fe 70.7(3) . .
C5 C1 Fe 68.9(3) . .
C3 C2 C1 108.0 . .
C3 C2 Fe 70.0(3) . .
C1 C2 Fe 68.4(3) . .
C2 C3 C4 108.0 . .
C2 C3 Fe 69.5(3) . .
C4 C3 Fe 68.7(3) . .
C5 C4 C3 108.0 . .
C5 C4 Fe 68.5(3) . .
C3 C4 Fe 70.6(3) . .
O1 C5 C4 125.4(8) . .
O1 C5 C1 126.6(8) . .
C4 C5 C1 108.0 . .
O1 C5 Fe 125.9(6) . .
C4 C5 Fe 70.3(3) . .
C1 C5 Fe 69.8(3) . .
C7 C6 C10 108.0 . .
C7 C6 Fe 70.5(3) . .
C10 C6 Fe 68.6(3) . .
C6 C7 C8 108.0 . .
C6 C7 Fe 68.6(3) . .
C8 C7 Fe 69.5(3) . .
C9 C8 C7 108.0 . .
C9 C8 Fe 68.5(3) . .
C7 C8 Fe 69.9(3) . .
C10 C9 C8 108.0 . .
C10 C9 Fe 68.8(3) . .
C8 C9 Fe 70.6(3) . .
O2 C10 C9 124.7(9) . .
O2 C10 C6 127.3(9) . .
C9 C10 C6 108.0 . .
O2 C10 Fe 127.4(6) . .
C9 C10 Fe 69.8(3) . .
C6 C10 Fe 70.1(3) . .
O1 C11 C12 110.4(8) . .
C11 C12 P1 107.1(8) . .
O2 C13 C14 107.4(9) . .
C13 C14 P2 108.8(8) . .
C16 C15 C20 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 P1 120.3(5) . .
C15 C20 P1 119.6(5) . .
C22 C21 C26 120.0 . .
C21 C22 C23 120.0 . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 P1 118.9(7) . .
C21 C26 P1 121.0(7) . .
C28 C27 C32 120.0 . .
C29 C28 C27 120.0 . .
C28 C29 C30 120.0 . .
C31 C30 C29 120.0 . .
C30 C31 C32 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 P2 119.7(8) . .
C27 C32 P2 120.3(8) . .
C34 C33 C38 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 P2 118.9(6) . .
C33 C38 P2 121.1(6) . .
F4 B1 F1 113.0(14) . .
F4 B1 F2 111.5(14) . .
F1 B1 F2 111.4(14) . .
F4 B1 F3 108.5(14) . .
F1 B1 F3 106.2(14) . .
F2 B1 F3 105.8(14) . .
F6 B2 F7 116.6(18) . .
F6 B2 F8 110.4(19) . .
F7 B2 F8 112.4(15) . .
F6 B2 F5 109.0(16) . .
F7 B2 F5 104.0(17) . .
F8 B2 F5 103.3(16) . .
Cl2 C50 Cl1 123.1(13) . .
C52 C51 C52 39.4(18) . 3_977
C51 C52 C52 101.2(29) . 3_977
C51 C52 C51 140.6(18) . 3_977
C52 C52 C51 39.3(17) 3_977 3_977
C53 C54 C54 127.7(14) . 3_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd O1 2.163(7) .
Pd O2 2.164(7) .
Pd P1 2.222(3) .
Pd P2 2.219(3) .
Fe C6 2.022(8) .
Fe C10 2.002(8) .
Fe C5 2.007(8) .
Fe C4 2.030(9) .
Fe C1 2.018(8) .
Fe C3 2.056(8) .
Fe C7 2.048(8) .
Fe C9 2.015(9) .
Fe C2 2.049(8) .
Fe C8 2.043(9) .
P1 C26 1.779(7) .
P1 C20 1.806(7) .
P1 C12 1.814(10) .
P2 C38 1.782(7) .
P2 C32 1.824(8) .
P2 C14 1.814(11) .
O1 C5 1.364(9) .
O1 C11 1.465(12) .
O2 C10 1.381(9) .
O2 C13 1.441(12) .
C1 C2 1.42 .
C1 C5 1.42 .
C2 C3 1.42 .
C3 C4 1.42 .
C4 C5 1.42 .
C6 C7 1.42 .
C6 C10 1.42 .
C7 C8 1.42 .
C8 C9 1.42 .
C9 C10 1.42 .
C11 C12 1.518(14) .
C13 C14 1.515(14) .
C15 C16 1.39 .
C15 C20 1.39 .
C16 C17 1.39 .
C17 C18 1.39 .
C18 C19 1.39 .
C19 C20 1.39 .
C21 C22 1.39 .
C21 C26 1.39 .
C22 C23 1.39 .
C23 C24 1.39 .
C24 C25 1.39 .
C25 C26 1.39 .
C27 C28 1.39 .
C27 C32 1.39 .
C28 C29 1.39 .
C29 C30 1.39 .
C30 C31 1.39 .
C31 C32 1.39 .
C33 C34 1.39 .
C33 C38 1.39 .
C34 C35 1.39 .
C35 C36 1.39 .
C36 C37 1.39 .
C37 C38 1.39 .
B1 F4 1.34(2) .
B1 F1 1.36(2) .
B1 F2 1.36(2) .
B1 F3 1.40(2) .
B2 F6 1.24(2) .
B2 F7 1.35(2) .
B2 F8 1.37(2) .
B2 F5 1.39(2) .
C50 Cl2 1.68(3) .
C50 Cl1 1.66(3) .
C51 C52 1.38(3) .
C51 C52 2.13(4) 3_977
C52 C52 1.38(4) 3_977
C52 C51 2.13(4) 3_977
C53 C54 1.36(2) .
C54 C54 1.80(2) 3_767
