#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:31:51 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703193.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_7703193
loop_
_publ_author_name
'Škoch, Karel'
'Vosáhlo, Petr'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and characterisation of Pd(ii) and Au(i) complexes with
 mesoionic carbene ligands bearing phosphinoferrocene substituents and
 isomeric carbene moieites.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1011
_journal_page_last               1021
_journal_paper_doi               10.1039/c9dt04521j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C118 H128 Au2 Cl2 Fe2 N10 P2 Pd, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C120 H132 Au2 B2 Cl6 F8 Fe2 N10 P2 Pd'
_chemical_formula_weight         2774.64
_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   geom
_atom_sites_solution_primary     direct?
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.834(2)
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                101.336(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8756(6)
_cell_length_b                   13.1567(6)
_cell_length_c                   20.6753(10)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.32
_cell_volume                     2958.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 0.999
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56648
_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         27.538
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.430
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+10.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12222
_reflns_number_total             13625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04521j2.cif
_cod_data_source_block           pv403_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7703178--7703193.cif.
;
_cod_database_code               7703193
_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   0.622
_shelx_estimated_absorpt_t_max   0.861
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
Au Au 0.33021(2) 0.75046(2) 0.17213(2) 0.01861(4) Uani 1 1 d . . .
Pd Pd 0.500000 0.500000 0.500000 0.01836(8) Uani 1 2 d S . P
Cl Cl 0.44369(8) 0.31292(7) 0.45112(5) 0.02939(19) Uani 1 1 d . . .
Fe Fe 0.24925(4) 0.56868(4) 0.34904(2) 0.01907(10) Uani 1 1 d . . .
P P 0.30345(8) 0.50879(7) 0.50335(4) 0.01942(17) Uani 1 1 d . . .
N1 N 0.0434(2) 0.4985(2) 0.16297(15) 0.0212(6) Uani 1 1 d . . .
N2 N -0.0064(3) 0.5331(2) 0.11300(16) 0.0241(6) Uani 1 1 d . . .
N3 N 0.0799(2) 0.6135(2) 0.11227(15) 0.0204(6) Uani 1 1 d . . .
C4 C 0.1832(3) 0.6323(3) 0.15927(17) 0.0181(6) Uani 1 1 d . . .
C5 C 0.1586(3) 0.5551(3) 0.19236(17) 0.0172(6) Uani 1 1 d . . .
C11 C 0.2391(3) 0.5324(3) 0.24526(17) 0.0196(7) Uani 1 1 d . . .
C12 C 0.3500(3) 0.6082(3) 0.28527(18) 0.0232(7) Uani 1 1 d . . .
H12 H 0.379093 0.679547 0.283182 0.028 Uiso 1 1 calc R U .
C13 C 0.4081(3) 0.5576(3) 0.32824(19) 0.0265(8) Uani 1 1 d . . .
H13 H 0.482999 0.589234 0.360211 0.032 Uiso 1 1 calc R U .
C14 C 0.3355(3) 0.4516(3) 0.31535(18) 0.0242(7) Uani 1 1 d . . .
H14 H 0.353687 0.399981 0.337135 0.029 Uiso 1 1 calc R U .
C15 C 0.2313(3) 0.4353(3) 0.26475(17) 0.0214(7) Uani 1 1 d . . .
H15 H 0.167543 0.371324 0.246854 0.026 Uiso 1 1 calc R U .
C16 C 0.2373(3) 0.5760(3) 0.44704(18) 0.0232(7) Uani 1 1 d . . .
C17 C 0.1214(3) 0.5409(3) 0.40157(18) 0.0258(8) Uani 1 1 d . . .
H17 H 0.064592 0.473957 0.392986 0.031 Uiso 1 1 calc R U .
C18 C 0.1066(4) 0.6239(3) 0.3717(2) 0.0297(8) Uani 1 1 d . . .
H18 H 0.038363 0.621754 0.339213 0.036 Uiso 1 1 calc R U .
C19 C 0.2106(4) 0.7105(3) 0.39862(19) 0.0309(9) Uani 1 1 d . . .
H19 H 0.223757 0.776692 0.387619 0.037 Uiso 1 1 calc R U .
C20 C 0.2919(4) 0.6818(3) 0.44472(19) 0.0283(8) Uani 1 1 d . . .
H20 H 0.369005 0.725168 0.469729 0.034 Uiso 1 1 calc R U .
C21 C 0.2891(3) 0.5853(3) 0.58829(18) 0.0214(7) Uani 1 1 d . . .
C22 C 0.3649(3) 0.5853(4) 0.6473(2) 0.0330(9) Uani 1 1 d . . .
H22 H 0.428323 0.551678 0.643061 0.040 Uiso 1 1 calc R U .
C23 C 0.3490(4) 0.6339(4) 0.7125(2) 0.0391(10) Uani 1 1 d . . .
H23 H 0.400532 0.632525 0.752643 0.047 Uiso 1 1 calc R U .
C24 C 0.2580(4) 0.6844(3) 0.7187(2) 0.0333(9) Uani 1 1 d . . .
H24 H 0.247353 0.718319 0.763238 0.040 Uiso 1 1 calc R U .
C25 C 0.1826(4) 0.6857(3) 0.6603(2) 0.0323(9) Uani 1 1 d . . .
H25 H 0.120399 0.720884 0.664894 0.039 Uiso 1 1 calc R U .
C26 C 0.1972(3) 0.6360(3) 0.59522(19) 0.0274(8) Uani 1 1 d . . .
H26 H 0.144448 0.636320 0.555167 0.033 Uiso 1 1 calc R U .
C27 C 0.1910(3) 0.3809(3) 0.48254(18) 0.0223(7) Uani 1 1 d . . .
C28 C 0.1601(3) 0.3051(3) 0.4162(2) 0.0297(8) Uani 1 1 d . . .
H28 H 0.198399 0.320084 0.381891 0.036 Uiso 1 1 calc R U .
C29 C 0.0740(4) 0.2081(3) 0.3999(2) 0.0353(9) Uani 1 1 d . . .
H29 H 0.052485 0.157789 0.354346 0.042 Uiso 1 1 calc R U .
C30 C 0.0190(3) 0.1843(3) 0.4500(2) 0.0370(10) Uani 1 1 d . . .
H30 H -0.038756 0.117103 0.439061 0.044 Uiso 1 1 calc R U .
C31 C 0.0487(4) 0.2586(3) 0.5155(2) 0.0401(10) Uani 1 1 d . . .
H31 H 0.010935 0.242578 0.549838 0.048 Uiso 1 1 calc R U .
C32 C 0.1334(3) 0.3566(3) 0.5319(2) 0.0292(8) Uani 1 1 d . . .
H32 H 0.152342 0.407658 0.577136 0.035 Uiso 1 1 calc R U .
C33 C -0.0291(3) 0.4098(3) 0.1791(2) 0.0341(9) Uani 1 1 d . . .
H33A H -0.112898 0.403224 0.160732 0.051 Uiso 1 1 calc R U .
H33B H -0.013159 0.425460 0.229377 0.051 Uiso 1 1 calc R U .
H33C H -0.009855 0.341087 0.157869 0.051 Uiso 1 1 calc R U .
C34 C 0.0611(3) 0.6659(3) 0.05736(19) 0.0268(8) Uani 1 1 d . . .
H34A H 0.063341 0.614372 0.012906 0.032 Uiso 1 1 calc R U .
H34B H 0.127410 0.731544 0.068714 0.032 Uiso 1 1 calc R U .
C35 C -0.0530(3) 0.6989(3) 0.04797(19) 0.0240(7) Uani 1 1 d . . .
C36 C -0.1533(4) 0.6289(4) -0.0005(2) 0.0371(10) Uani 1 1 d . . .
H36 H -0.151606 0.557638 -0.026255 0.045 Uiso 1 1 calc R U .
C37 C -0.2563(4) 0.6633(5) -0.0111(3) 0.0563(14) Uani 1 1 d . . .
H37 H -0.325219 0.615873 -0.044263 0.068 Uiso 1 1 calc R U .
C38 C -0.2578(4) 0.7679(5) 0.0272(3) 0.0532(13) Uani 1 1 d . . .
H38 H -0.328112 0.791542 0.019782 0.064 Uiso 1 1 calc R U .
C39 C -0.1599(5) 0.8365(4) 0.0749(3) 0.0454(11) Uani 1 1 d . . .
H39 H -0.162326 0.907424 0.100878 0.055 Uiso 1 1 calc R U .
C40 C -0.0569(4) 0.8030(3) 0.0856(2) 0.0349(9) Uani 1 1 d . . .
H40 H 0.011653 0.851311 0.118708 0.042 Uiso 1 1 calc R U .
N41 N 0.5862(2) 0.8847(2) 0.21929(14) 0.0193(6) Uani 1 1 d . . .
C42 C 0.4766(3) 0.8644(3) 0.18009(17) 0.0167(6) Uani 1 1 d . . .
N43 N 0.4851(2) 0.9303(2) 0.14034(14) 0.0180(6) Uani 1 1 d . . .
C44 C 0.6011(3) 0.9917(3) 0.15414(19) 0.0224(7) Uani 1 1 d . . .
H44 H 0.630262 1.043422 0.132766 0.027 Uiso 1 1 calc R U .
C45 C 0.6639(3) 0.9631(3) 0.20377(19) 0.0236(7) Uani 1 1 d . . .
H45 H 0.746178 0.991330 0.224410 0.028 Uiso 1 1 calc R U .
C46 C 0.6143(3) 0.8392(3) 0.27462(19) 0.0233(7) Uani 1 1 d . . .
C47 C 0.6529(3) 0.7431(3) 0.2602(2) 0.0282(8) Uani 1 1 d . . .
C48 C 0.6818(4) 0.7046(4) 0.3157(2) 0.0368(10) Uani 1 1 d . . .
H48 H 0.709650 0.640448 0.308595 0.044 Uiso 1 1 calc R U .
C49 C 0.6707(4) 0.7582(4) 0.3812(2) 0.0371(10) Uani 1 1 d . . .
H49 H 0.691576 0.730782 0.418348 0.045 Uiso 1 1 calc R U .
C50 C 0.6298(4) 0.8504(3) 0.3927(2) 0.0350(9) Uani 1 1 d . . .
H50 H 0.621411 0.885278 0.437655 0.042 Uiso 1 1 calc R U .
C51 C 0.6001(3) 0.8942(3) 0.33957(19) 0.0264(8) Uani 1 1 d . . .
C52 C 0.6602(4) 0.6814(4) 0.1878(2) 0.0375(10) Uani 1 1 d . . .
H52 H 0.658610 0.731891 0.159380 0.045 Uiso 1 1 calc R U .
C53 C 0.5528(5) 0.5835(5) 0.1540(3) 0.0592(15) Uani 1 1 d . . .
H53A H 0.553651 0.549467 0.105619 0.089 Uiso 1 1 calc R U .
H53B H 0.480292 0.607970 0.155655 0.089 Uiso 1 1 calc R U .
H53C H 0.555636 0.530130 0.178898 0.089 Uiso 1 1 calc R U .
C54 C 0.7730(4) 0.6426(5) 0.1868(3) 0.0543(13) Uani 1 1 d . . .
H54A H 0.841931 0.704711 0.211036 0.081 Uiso 1 1 calc R U .
H54B H 0.777264 0.611524 0.138754 0.081 Uiso 1 1 calc R U .
H54C H 0.772318 0.586814 0.209977 0.081 Uiso 1 1 calc R U .
C55 C 0.5552(4) 0.9964(3) 0.3538(2) 0.0328(9) Uani 1 1 d . . .
H55 H 0.530228 1.009055 0.308585 0.039 Uiso 1 1 calc R U .
C56 C 0.4483(5) 0.9846(5) 0.3851(3) 0.0513(12) Uani 1 1 d . . .
H56A H 0.383502 0.924530 0.352782 0.077 Uiso 1 1 calc R U .
H56B H 0.423257 1.052790 0.394065 0.077 Uiso 1 1 calc R U .
H56C H 0.469433 0.969049 0.428723 0.077 Uiso 1 1 calc R U .
C57 C 0.6543(5) 1.0955(4) 0.4003(3) 0.0680(17) Uani 1 1 d . . .
H57A H 0.678330 1.086563 0.445767 0.102 Uiso 1 1 calc R U .
H57B H 0.625972 1.161759 0.405755 0.102 Uiso 1 1 calc R U .
H57C H 0.722051 1.101736 0.379165 0.102 Uiso 1 1 calc R U .
C58 C 0.3832(3) 0.9345(3) 0.09214(18) 0.0196(7) Uani 1 1 d . . .
C59 C 0.3216(3) 1.0124(3) 0.1162(2) 0.0253(7) Uani 1 1 d . . .
C60 C 0.2194(3) 1.0108(3) 0.0700(2) 0.0331(9) Uani 1 1 d . . .
H60 H 0.175418 1.062324 0.084242 0.040 Uiso 1 1 calc R U .
C61 C 0.1814(4) 0.9361(4) 0.0042(2) 0.0355(9) Uani 1 1 d . . .
H61 H 0.111440 0.936155 -0.025997 0.043 Uiso 1 1 calc R U .
C62 C 0.2446(4) 0.8615(3) -0.0177(2) 0.0322(9) Uani 1 1 d . . .
H62 H 0.217954 0.811143 -0.063275 0.039 Uiso 1 1 calc R U .
C63 C 0.3471(3) 0.8583(3) 0.02581(18) 0.0231(7) Uani 1 1 d . . .
C64 C 0.3595(3) 1.0929(3) 0.1886(2) 0.0338(9) Uani 1 1 d . . .
H64 H 0.444467 1.098350 0.207872 0.041 Uiso 1 1 calc R U .
C65 C 0.2865(5) 1.0525(4) 0.2352(2) 0.0452(11) Uani 1 1 d . . .
H65A H 0.202645 1.045782 0.216734 0.068 Uiso 1 1 calc R U .
H65B H 0.312816 1.104850 0.282118 0.068 Uiso 1 1 calc R U .
H65C H 0.297253 0.981058 0.236430 0.068 Uiso 1 1 calc R U .
C66 C 0.3474(4) 1.2074(4) 0.1901(3) 0.0471(12) Uani 1 1 d . . .
H66A H 0.388686 1.231325 0.157621 0.071 Uiso 1 1 calc R U .
H66B H 0.382228 1.258604 0.237003 0.071 Uiso 1 1 calc R U .
H66C H 0.263483 1.205335 0.176769 0.071 Uiso 1 1 calc R U .
C67 C 0.4127(3) 0.7730(3) 0.00061(19) 0.0272(8) Uani 1 1 d . . .
H67 H 0.485531 0.787089 0.037665 0.033 Uiso 1 1 calc R U .
C68 C 0.3388(4) 0.6566(3) -0.0127(2) 0.0365(9) Uani 1 1 d . . .
H68A H 0.316910 0.650465 0.029971 0.055 Uiso 1 1 calc R U .
H68B H 0.385213 0.604377 -0.027322 0.055 Uiso 1 1 calc R U .
H68C H 0.267016 0.640525 -0.049116 0.055 Uiso 1 1 calc R U .
C69 C 0.4516(4) 0.7818(4) -0.0650(2) 0.0417(10) Uani 1 1 d . . .
H69A H 0.381689 0.767680 -0.102293 0.062 Uiso 1 1 calc R U .
H69B H 0.496511 0.727829 -0.078865 0.062 Uiso 1 1 calc R U .
H69C H 0.501565 0.855380 -0.055718 0.062 Uiso 1 1 calc R U .
B B -0.0388(4) 0.1421(4) 0.1972(2) 0.0266(9) Uani 1 1 d . . .
F1 F -0.1528(2) 0.1478(2) 0.17236(12) 0.0363(5) Uani 1 1 d . . .
F2 F 0.0215(2) 0.1381(3) 0.14598(15) 0.0649(9) Uani 1 1 d . . .
F3 F 0.0184(2) 0.2349(2) 0.25281(13) 0.0478(7) Uani 1 1 d . . .
F4 F -0.0459(3) 0.0515(2) 0.22017(16) 0.0578(8) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
C42 Au C4 177.19(13) . .
Cl Pd Cl 180.00(5) . 2_666
Cl Pd P 92.39(3) . .
Cl Pd P 87.61(3) 2_666 .
Cl Pd P 87.61(3) . 2_666
Cl Pd P 92.39(3) 2_666 2_666
P Pd P 180.00(4) . 2_666
C12 Fe C13 40.80(14) . .
C12 Fe C16 148.13(15) . .
C13 Fe C16 115.39(15) . .
C12 Fe C20 113.86(15) . .
C13 Fe C20 104.05(16) . .
C16 Fe C20 41.26(15) . .
C12 Fe C11 41.41(13) . .
C13 Fe C11 69.02(14) . .
C16 Fe C11 168.98(14) . .
C20 Fe C11 149.36(15) . .
C12 Fe C14 68.48(15) . .
C13 Fe C14 40.65(15) . .
C16 Fe C14 107.80(14) . .
C20 Fe C14 126.45(15) . .
C11 Fe C14 68.44(14) . .
C12 Fe C17 167.57(14) . .
C13 Fe C17 151.58(15) . .
C16 Fe C17 41.20(14) . .
C20 Fe C17 68.93(16) . .
C11 Fe C17 130.86(14) . .
C14 Fe C17 120.46(15) . .
C12 Fe C18 127.95(15) . .
C13 Fe C18 164.13(17) . .
C16 Fe C18 68.84(15) . .
C20 Fe C18 68.44(16) . .
C11 Fe C18 109.86(14) . .
C14 Fe C18 154.84(16) . .
C17 Fe C18 40.52(15) . .
C12 Fe C19 105.55(16) . .
C13 Fe C19 125.11(17) . .
C16 Fe C19 68.74(14) . .
C20 Fe C19 40.57(15) . .
C11 Fe C19 117.86(14) . .
C14 Fe C19 163.67(16) . .
C17 Fe C19 68.19(16) . .
C18 Fe C19 40.35(17) . .
C12 Fe C15 69.01(14) . .
C13 Fe C15 68.56(15) . .
C16 Fe C15 129.70(14) . .
C20 Fe C15 165.87(14) . .
C11 Fe C15 40.91(13) . .
C14 Fe C15 40.33(14) . .
C17 Fe C15 111.47(15) . .
C18 Fe C15 121.68(16) . .
C19 Fe C15 153.49(15) . .
C16 P C27 102.65(16) . .
C16 P C21 102.88(16) . .
C27 P C21 102.12(16) . .
C16 P Pd 115.39(12) . .
C27 P Pd 118.14(12) . .
C21 P Pd 113.63(12) . .
N2 N1 C5 112.5(3) . .
N2 N1 C33 118.0(3) . .
C5 N1 C33 129.5(3) . .
N3 N2 N1 103.2(3) . .
N2 N3 C4 114.6(3) . .
N2 N3 C34 119.0(3) . .
C4 N3 C34 126.1(3) . .
N3 C4 C5 103.6(3) . .
N3 C4 Au 124.2(2) . .
C5 C4 Au 132.2(2) . .
N1 C5 C4 106.2(3) . .
N1 C5 C11 125.7(3) . .
C4 C5 C11 128.1(3) . .
C15 C11 C12 107.3(3) . .
C15 C11 C5 129.7(3) . .
C12 C11 C5 123.0(3) . .
C15 C11 Fe 69.93(19) . .
C12 C11 Fe 68.73(19) . .
C5 C11 Fe 129.4(2) . .
C13 C12 C11 107.9(3) . .
C13 C12 Fe 69.7(2) . .
C11 C12 Fe 69.86(19) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
Fe C12 H12 126.0 . .
C12 C13 C14 108.2(3) . .
C12 C13 Fe 69.5(2) . .
C14 C13 Fe 70.3(2) . .
C12 C13 H13 125.9 . .
C14 C13 H13 125.9 . .
Fe C13 H13 125.9 . .
C15 C14 C13 108.8(3) . .
C15 C14 Fe 70.1(2) . .
C13 C14 Fe 69.1(2) . .
C15 C14 H14 125.6 . .
C13 C14 H14 125.6 . .
Fe C14 H14 126.8 . .
C14 C15 C11 107.8(3) . .
C14 C15 Fe 69.5(2) . .
C11 C15 Fe 69.16(19) . .
C14 C15 H15 126.1 . .
C11 C15 H15 126.1 . .
Fe C15 H15 126.8 . .
C20 C16 C17 107.2(3) . .
C20 C16 P 124.2(3) . .
C17 C16 P 128.4(3) . .
C20 C16 Fe 69.4(2) . .
C17 C16 Fe 69.9(2) . .
P C16 Fe 129.42(19) . .
C18 C17 C16 107.9(3) . .
C18 C17 Fe 69.8(2) . .
C16 C17 Fe 68.9(2) . .
C18 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
Fe C17 H17 126.8 . .
C19 C18 C17 108.4(3) . .
C19 C18 Fe 69.9(2) . .
C17 C18 Fe 69.7(2) . .
C19 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
Fe C18 H18 126.2 . .
C18 C19 C20 108.5(3) . .
C18 C19 Fe 69.8(2) . .
C20 C19 Fe 69.2(2) . .
C18 C19 H19 125.8 . .
C20 C19 H19 125.8 . .
Fe C19 H19 126.9 . .
C19 C20 C16 108.0(3) . .
C19 C20 Fe 70.3(2) . .
C16 C20 Fe 69.3(2) . .
C19 C20 H20 126.0 . .
C16 C20 H20 126.0 . .
Fe C20 H20 126.0 . .
C22 C21 C26 119.1(3) . .
C22 C21 P 119.3(3) . .
C26 C21 P 121.3(3) . .
C21 C22 C23 120.6(4) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 119.7(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 120.2(4) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.2(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 120.1(3) . .
C25 C26 H26 119.9 . .
C21 C26 H26 119.9 . .
C32 C27 C28 118.4(3) . .
C32 C27 P 121.2(3) . .
C28 C27 P 120.4(3) . .
C29 C28 C27 120.7(4) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 120.2(4) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 119.6(4) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 120.5(4) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 120.6(4) . .
C31 C32 H32 119.7 . .
C27 C32 H32 119.7 . .
N1 C33 H33A 109.5 . .
N1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 C35 114.4(3) . .
N3 C34 H34A 108.7 . .
C35 C34 H34A 108.7 . .
N3 C34 H34B 108.7 . .
C35 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C36 C35 C40 119.5(4) . .
C36 C35 C34 120.7(4) . .
C40 C35 C34 119.7(3) . .
C35 C36 C37 119.8(4) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 119.5(5) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C39 C38 C37 120.9(4) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.9(4) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.3(4) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
C42 N41 C45 110.1(3) . .
C42 N41 C46 123.8(3) . .
C45 N41 C46 125.7(3) . .
N41 C42 N43 105.8(3) . .
N41 C42 Au 129.0(2) . .
N43 C42 Au 125.0(2) . .
C42 N43 C44 110.5(3) . .
C42 N43 C58 122.2(3) . .
C44 N43 C58 127.2(3) . .
C45 C44 N43 106.2(3) . .
C45 C44 H44 126.9 . .
N43 C44 H44 126.9 . .
C44 C45 N41 107.4(3) . .
C44 C45 H45 126.3 . .
N41 C45 H45 126.3 . .
C51 C46 C47 123.9(3) . .
C51 C46 N41 117.4(3) . .
C47 C46 N41 118.8(3) . .
C48 C47 C46 116.4(4) . .
C48 C47 C52 121.1(4) . .
C46 C47 C52 122.5(3) . .
C49 C48 C47 121.3(4) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C50 C49 C48 120.5(4) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 121.4(4) . .
C49 C50 H50 119.3 . .
C51 C50 H50 119.3 . .
C46 C51 C50 116.6(4) . .
C46 C51 C55 123.2(3) . .
C50 C51 C55 120.2(4) . .
C47 C52 C54 113.2(4) . .
C47 C52 C53 110.2(4) . .
C54 C52 C53 109.4(4) . .
C47 C52 H52 108.0 . .
C54 C52 H52 108.0 . .
C53 C52 H52 108.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C51 C55 C56 112.4(4) . .
C51 C55 C57 110.4(4) . .
C56 C55 C57 110.7(4) . .
C51 C55 H55 107.7 . .
C56 C55 H55 107.7 . .
C57 C55 H55 107.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C63 C58 C59 123.1(3) . .
C63 C58 N43 119.1(3) . .
C59 C58 N43 117.7(3) . .
C60 C59 C58 116.7(3) . .
C60 C59 C64 120.4(3) . .
C58 C59 C64 122.8(3) . .
C61 C60 C59 121.4(4) . .
C61 C60 H60 119.3 . .
C59 C60 H60 119.3 . .
C62 C61 C60 120.2(4) . .
C62 C61 H61 119.9 . .
C60 C61 H61 119.9 . .
C61 C62 C63 121.4(4) . .
C61 C62 H62 119.3 . .
C63 C62 H62 119.3 . .
C58 C63 C62 117.2(3) . .
C58 C63 C67 122.8(3) . .
C62 C63 C67 120.0(3) . .
C59 C64 C65 110.4(3) . .
C59 C64 C66 112.5(4) . .
C65 C64 C66 109.0(3) . .
C59 C64 H64 108.3 . .
C65 C64 H64 108.3 . .
C66 C64 H64 108.3 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 C69 111.3(3) . .
C63 C67 C68 112.1(3) . .
C69 C67 C68 109.7(3) . .
C63 C67 H67 107.8 . .
C69 C67 H67 107.8 . .
C68 C67 H67 107.8 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
F2 B F3 108.7(3) . .
F2 B F1 109.1(3) . .
F3 B F1 109.1(3) . .
F2 B F4 113.0(4) . .
F3 B F4 108.5(3) . .
F1 B F4 108.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C42 2.010(3) .
Au C4 2.021(3) .
Pd Cl 2.2999(9) .
Pd Cl 2.2999(9) 2_666
Pd P 2.3715(9) .
Pd P 2.3716(9) 2_666
Fe C12 2.028(3) .
Fe C13 2.030(4) .
Fe C16 2.033(3) .
Fe C20 2.034(4) .
Fe C11 2.043(3) .
Fe C14 2.046(4) .
Fe C17 2.046(4) .
Fe C18 2.047(4) .
Fe C19 2.049(4) .
Fe C15 2.054(3) .
P C16 1.810(4) .
P C27 1.823(4) .
P C21 1.825(3) .
N1 N2 1.333(4) .
N1 C5 1.363(4) .
N1 C33 1.460(4) .
N2 N3 1.326(4) .
N3 C4 1.360(4) .
N3 C34 1.487(4) .
C4 C5 1.385(5) .
C5 C11 1.459(4) .
C11 C15 1.432(5) .
C11 C12 1.440(5) .
C12 C13 1.414(5) .
C12 H12 0.9500 .
C13 C14 1.416(5) .
C13 H13 0.9500 .
C14 C15 1.413(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C20 1.433(5) .
C16 C17 1.435(5) .
C17 C18 1.417(5) .
C17 H17 0.9500 .
C18 C19 1.413(6) .
C18 H18 0.9500 .
C19 C20 1.416(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.386(5) .
C21 C26 1.395(5) .
C22 C23 1.388(6) .
C22 H22 0.9500 .
C23 C24 1.382(6) .
C23 H23 0.9500 .
C24 C25 1.379(6) .
C24 H24 0.9500 .
C25 C26 1.384(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.394(5) .
C27 C28 1.395(5) .
C28 C29 1.386(5) .
C28 H28 0.9500 .
C29 C30 1.387(6) .
C29 H29 0.9500 .
C30 C31 1.376(6) .
C30 H30 0.9500 .
C31 C32 1.387(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.500(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.387(5) .
C35 C40 1.392(6) .
C36 C37 1.388(6) .
C36 H36 0.9500 .
C37 C38 1.393(8) .
C37 H37 0.9500 .
C38 C39 1.358(7) .
C38 H38 0.9500 .
C39 C40 1.383(6) .
C39 H39 0.9500 .
C40 H40 0.9500 .
N41 C42 1.344(4) .
N41 C45 1.388(4) .
N41 C46 1.449(4) .
C42 N43 1.349(4) .
N43 C44 1.391(4) .
N43 C58 1.450(4) .
C44 C45 1.344(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.397(5) .
C46 C47 1.402(5) .
C47 C48 1.394(5) .
C47 C52 1.522(6) .
C48 C49 1.387(6) .
C48 H48 0.9500 .
C49 C50 1.370(6) .
C49 H49 0.9500 .
C50 C51 1.397(5) .
C50 H50 0.9500 .
C51 C55 1.516(6) .
C52 C54 1.526(6) .
C52 C53 1.526(7) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.521(6) .
C55 C57 1.527(6) .
C55 H55 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C63 1.396(5) .
C58 C59 1.405(5) .
C59 C60 1.402(5) .
C59 C64 1.511(5) .
C60 C61 1.379(6) .
C60 H60 0.9500 .
C61 C62 1.377(6) .
C61 H61 0.9500 .
C62 C63 1.399(5) .
C62 H62 0.9500 .
C63 C67 1.518(5) .
C64 C65 1.532(6) .
C64 C66 1.533(6) .
C64 H64 1.0000 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C69 1.531(5) .
C67 C68 1.534(5) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
B F2 1.372(5) .
B F3 1.383(5) .
B F1 1.387(5) .
B F4 1.391(5) .
