#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:44:13 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706715.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_7706715
loop_
_publ_author_name
'Tagne Kuate, Alain C.'
'Lalancette, Roger A.'
'Bockfeld, Dirk'
'Tamm, Matthias'
'Jäkle, Frieder'
_publ_section_title
;
 Palladium(0) complexes of diferrocenylmercury diphosphines: synthesis,
 X-ray structure analyses, catalytic isomerization, and C-Cl bond
 activation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4512
_journal_page_last               4518
_journal_paper_doi               10.1039/d1dt00641j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H38 Cl2 Fe2 Hg P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H42 Cl6 Fe2 Hg P2 Pd'
_chemical_formula_weight         1300.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.223(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.975(4)
_cell_length_b                   27.776(9)
_cell_length_c                   14.345(4)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.49
_cell_measurement_theta_min      3.18
_cell_volume                     4604(3)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42767
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.808
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    18.024
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       rod
_exptl_crystal_F_000             2536
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexanes'
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+34.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6916
_reflns_number_total             8230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00641j2.cif
_cod_data_source_block           ROGER_a
_cod_depositor_comments
'Adding full bibliography for 7706713--7706715.cif.'
_cod_original_cell_volume        4604(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706715
_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   0.053
_shelx_estimated_absorpt_t_max   0.533
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.73646(2) 0.26827(2) 0.29166(2) 0.01448(7) Uani 1 1 d . . . . .
Pd1 Pd 0.72126(4) 0.37299(2) 0.33136(3) 0.01459(10) Uani 1 1 d . . . . .
Fe1 Fe 0.52936(8) 0.23753(3) 0.43626(6) 0.0153(2) Uani 1 1 d . . . . .
Fe2 Fe 1.05057(8) 0.26836(3) 0.37767(6) 0.0173(2) Uani 1 1 d . . . . .
P1 P 0.53702(13) 0.35731(5) 0.35103(10) 0.0148(3) Uani 1 1 d . . . . .
P2 P 0.90683(13) 0.37951(5) 0.30464(10) 0.0166(3) Uani 1 1 d . . . . .
Cl1 Cl 0.79590(12) 0.33627(5) 0.48687(10) 0.0201(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65123(15) 0.47178(6) 0.23763(12) 0.0319(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7585(2) 0.13985(9) 0.27008(17) 0.0597(6) Uani 1 1 d . . . . .
Cl4 Cl 0.9806(3) 0.09604(14) 0.2711(2) 0.0518(13) Uani 0.567(6) 1 d . . P . .
Cl4A Cl 0.8786(6) 0.05510(19) 0.2394(5) 0.073(2) Uani 0.433(6) 1 d . . P . .
Cl5 Cl 0.5294(4) 0.06165(15) 0.4302(3) 0.1410(17) Uani 1 1 d . U . . .
Cl6 Cl 0.2882(5) 0.09452(14) 0.3709(4) 0.1493(18) Uani 1 1 d . U . . .
C1 C 0.5732(5) 0.2579(2) 0.3111(4) 0.0154(12) Uani 1 1 d . . . . .
C2 C 0.5020(5) 0.2942(2) 0.3417(4) 0.0156(12) Uani 1 1 d . . . . .
C3 C 0.3940(5) 0.2717(2) 0.3437(4) 0.0168(12) Uani 1 1 d . . . . .
H3 H 0.3280 0.2878 0.3619 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3977(5) 0.2227(2) 0.3158(4) 0.0164(12) Uani 1 1 d . . . . .
H4 H 0.3351 0.1983 0.3112 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5077(5) 0.2144(2) 0.2964(4) 0.0184(13) Uani 1 1 d . . . . .
H5 H 0.5350 0.1828 0.2771 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6801(5) 0.2281(2) 0.5426(4) 0.0225(14) Uani 1 1 d . . . . .
H6 H 0.7599 0.2346 0.5362 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6081(5) 0.2617(2) 0.5732(4) 0.0215(14) Uani 1 1 d . . . . .
H7 H 0.6282 0.2959 0.5922 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5016(6) 0.2381(2) 0.5719(4) 0.0248(14) Uani 1 1 d . . . . .
H8 H 0.4339 0.2526 0.5902 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5099(6) 0.1896(2) 0.5389(4) 0.0234(14) Uani 1 1 d . . . . .
H9 H 0.4484 0.1643 0.5301 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6195(6) 0.1837(2) 0.5217(4) 0.0243(14) Uani 1 1 d . . . . .
H10 H 0.6493 0.1536 0.4984 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5214(5) 0.3827(2) 0.4647(4) 0.0184(13) Uani 1 1 d . . . . .
C12 C 0.5811(6) 0.4252(2) 0.4979(5) 0.0271(15) Uani 1 1 d . . . . .
H12 H 0.6315 0.4389 0.4638 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5667(7) 0.4473(3) 0.5804(5) 0.0367(18) Uani 1 1 d . . . . .
H13 H 0.6066 0.4765 0.6022 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4948(6) 0.4274(3) 0.6313(5) 0.0323(17) Uani 1 1 d . . . . .
H14 H 0.4850 0.4429 0.6877 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4378(6) 0.3853(3) 0.6002(5) 0.0312(16) Uani 1 1 d . . . . .
H15 H 0.3893 0.3713 0.6357 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4505(6) 0.3629(2) 0.5166(4) 0.0239(14) Uani 1 1 d . . . . .
H16 H 0.4101 0.3338 0.4952 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4127(5) 0.3846(2) 0.2655(4) 0.0163(12) Uani 1 1 d . . . . .
C18 C 0.3916(6) 0.4340(2) 0.2702(5) 0.0232(14) Uani 1 1 d . . . . .
H18 H 0.4423 0.4529 0.3186 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2990(6) 0.4560(2) 0.2064(5) 0.0280(15) Uani 1 1 d . . . . .
H19 H 0.2875 0.4897 0.2103 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2232(6) 0.4291(2) 0.1369(5) 0.0267(15) Uani 1 1 d . . . . .
H20 H 0.1577 0.4439 0.0947 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2431(6) 0.3804(2) 0.1291(5) 0.0263(15) Uani 1 1 d . . . . .
H21 H 0.1920 0.3620 0.0802 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3373(5) 0.3582(2) 0.1922(4) 0.0206(13) Uani 1 1 d . . . . .
H22 H 0.3505 0.3248 0.1855 0.025 Uiso 1 1 calc R U . . .
C23 C 0.9001(5) 0.2777(2) 0.2705(4) 0.0161(12) Uani 1 1 d . . . . .
C24 C 0.9663(5) 0.3213(2) 0.2891(4) 0.0159(12) Uani 1 1 d . . . . .
C25 C 1.0782(5) 0.3122(2) 0.2720(4) 0.0192(13) Uani 1 1 d . . . . .
H25 H 1.1426 0.3360 0.2789 0.023 Uiso 1 1 calc R U . . .
C26 C 1.0792(5) 0.2637(2) 0.2424(4) 0.0212(13) Uani 1 1 d . . . . .
H26 H 1.1456 0.2469 0.2264 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9710(5) 0.2426(2) 0.2416(4) 0.0204(13) Uani 1 1 d . . . . .
H27 H 0.9490 0.2083 0.2253 0.024 Uiso 1 1 calc R U . . .
C28 C 1.0658(6) 0.2874(3) 0.5190(4) 0.0302(16) Uani 1 1 d . . . . .
H28 H 1.0367 0.3178 0.5416 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1775(6) 0.2803(3) 0.5032(4) 0.0265(15) Uani 1 1 d . . . . .
H29 H 1.2400 0.3051 0.5125 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1845(6) 0.2325(2) 0.4709(5) 0.0276(15) Uani 1 1 d . . . . .
H30 H 1.2526 0.2174 0.4542 0.033 Uiso 1 1 calc R U . . .
C31 C 1.0756(6) 0.2097(3) 0.4661(5) 0.0314(16) Uani 1 1 d . . . . .
H31 H 1.0545 0.1757 0.4456 0.038 Uiso 1 1 calc R U . . .
C32 C 1.0033(6) 0.2436(3) 0.4968(5) 0.0330(17) Uani 1 1 d . . . . .
H32 H 0.9224 0.2378 0.5011 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0154(5) 0.4128(2) 0.3943(4) 0.0209(13) Uani 1 1 d . . . . .
C34 C 0.9938(6) 0.4262(2) 0.4814(5) 0.0293(16) Uani 1 1 d . . . . .
H34 H 0.9213 0.4189 0.4933 0.035 Uiso 1 1 calc R U . . .
C35 C 1.0782(7) 0.4502(3) 0.5510(5) 0.043(2) Uani 1 1 d . . . . .
H35 H 1.0630 0.4591 0.6104 0.052 Uiso 1 1 calc R U . . .
C36 C 1.1841(7) 0.4612(3) 0.5345(5) 0.0387(18) Uani 1 1 d . . . . .
H36 H 1.2419 0.4774 0.5824 0.046 Uiso 1 1 calc R U . . .
C37 C 1.2046(6) 0.4485(3) 0.4471(5) 0.0346(17) Uani 1 1 d . . . . .
H37 H 1.2768 0.4562 0.4351 0.042 Uiso 1 1 calc R U . . .
C38 C 1.1223(6) 0.4248(3) 0.3779(5) 0.0290(15) Uani 1 1 d . . . . .
H38 H 1.1378 0.4164 0.3184 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9103(5) 0.4086(2) 0.1911(4) 0.0183(13) Uani 1 1 d . . . . .
C40 C 0.9019(5) 0.3815(2) 0.1079(4) 0.0206(13) Uani 1 1 d . . . . .
H40 H 0.9019 0.3474 0.1120 0.025 Uiso 1 1 calc R U . . .
C41 C 0.8934(6) 0.4030(2) 0.0195(4) 0.0250(14) Uani 1 1 d . . . . .
H41 H 0.8875 0.3838 -0.0364 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8938(6) 0.4530(3) 0.0129(5) 0.0302(16) Uani 1 1 d . . . . .
H42 H 0.8879 0.4682 -0.0475 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9028(6) 0.4806(2) 0.0955(5) 0.0291(15) Uani 1 1 d . . . . .
H43 H 0.9036 0.5147 0.0914 0.035 Uiso 1 1 calc R U . . .
C44 C 0.9107(6) 0.4588(2) 0.1835(5) 0.0243(14) Uani 1 1 d . . . . .
H44 H 0.9164 0.4781 0.2393 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6507(5) 0.4087(2) 0.2056(4) 0.0207(13) Uani 1 1 d . . . . .
H45A H 0.6973 0.4034 0.1588 0.025 Uiso 1 1 calc R U . . .
H45B H 0.5707 0.3975 0.1764 0.025 Uiso 1 1 calc R U . . .
C46 C 0.8320(10) 0.1053(4) 0.2037(7) 0.072(3) Uani 1 1 d . . . . .
H46A H 0.8308 0.1214 0.1426 0.087 Uiso 0.5675 1 d . U P . .
H46B H 0.7945 0.0746 0.1864 0.087 Uiso 0.5675 1 d . U P . .
H46C H 0.8968 0.1238 0.1945 0.087 Uiso 0.4325 1 d . U P . .
H46D H 0.7810 0.1010 0.1387 0.087 Uiso 0.4325 1 d . U P . .
C47 C 0.3895(11) 0.0576(4) 0.4493(8) 0.089(4) Uani 1 1 d . . . . .
H47A H 0.3628 0.0238 0.4403 0.107 Uiso 1 1 calc R U . . .
H47B H 0.3938 0.0669 0.5168 0.107 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 C23 179.0(2) . . ?
C1 Hg1 Pd1 90.14(16) . . ?
C23 Hg1 Pd1 90.70(16) . . ?
C45 Pd1 P1 90.72(18) . . ?
C45 Pd1 P2 90.46(18) . . ?
P1 Pd1 P2 173.29(5) . . ?
C45 Pd1 Cl1 174.70(18) . . ?
P1 Pd1 Cl1 86.66(5) . . ?
P2 Pd1 Cl1 92.69(5) . . ?
C45 Pd1 Hg1 109.77(17) . . ?
P1 Pd1 Hg1 87.03(4) . . ?
P2 Pd1 Hg1 86.36(4) . . ?
Cl1 Pd1 Hg1 74.72(4) . . ?
C3 Fe1 C9 123.4(3) . . ?
C3 Fe1 C2 41.4(2) . . ?
C9 Fe1 C2 161.7(3) . . ?
C3 Fe1 C10 158.7(3) . . ?
C9 Fe1 C10 40.2(3) . . ?
C2 Fe1 C10 157.5(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C9 Fe1 C4 105.5(2) . . ?
C2 Fe1 C4 69.1(2) . . ?
C10 Fe1 C4 121.6(3) . . ?
C3 Fe1 C6 159.6(3) . . ?
C9 Fe1 C6 68.0(3) . . ?
C2 Fe1 C6 123.2(2) . . ?
C10 Fe1 C6 40.5(3) . . ?
C4 Fe1 C6 158.7(2) . . ?
C3 Fe1 C7 123.8(2) . . ?
C9 Fe1 C7 68.6(3) . . ?
C2 Fe1 C7 109.6(2) . . ?
C10 Fe1 C7 68.3(3) . . ?
C4 Fe1 C7 158.2(2) . . ?
C6 Fe1 C7 40.3(2) . . ?
C3 Fe1 C5 68.6(2) . . ?
C9 Fe1 C5 119.4(2) . . ?
C2 Fe1 C5 68.7(2) . . ?
C10 Fe1 C5 105.5(3) . . ?
C4 Fe1 C5 40.9(2) . . ?
C6 Fe1 C5 123.1(3) . . ?
C7 Fe1 C5 160.5(2) . . ?
C3 Fe1 C8 108.3(3) . . ?
C9 Fe1 C8 41.1(3) . . ?
C2 Fe1 C8 125.7(2) . . ?
C10 Fe1 C8 68.3(3) . . ?
C4 Fe1 C8 121.2(3) . . ?
C6 Fe1 C8 68.1(3) . . ?
C7 Fe1 C8 40.7(2) . . ?
C5 Fe1 C8 156.1(2) . . ?
C3 Fe1 C1 69.4(2) . . ?
C9 Fe1 C1 154.6(2) . . ?
C2 Fe1 C1 41.5(2) . . ?
C10 Fe1 C1 120.2(2) . . ?
C4 Fe1 C1 68.9(2) . . ?
C6 Fe1 C1 107.7(2) . . ?
C7 Fe1 C1 125.4(2) . . ?
C5 Fe1 C1 40.4(2) . . ?
C8 Fe1 C1 162.8(2) . . ?
C24 Fe2 C25 41.6(2) . . ?
C24 Fe2 C31 159.4(3) . . ?
C25 Fe2 C31 156.1(3) . . ?
C24 Fe2 C32 124.2(3) . . ?
C25 Fe2 C32 162.3(3) . . ?
C31 Fe2 C32 40.8(3) . . ?
C24 Fe2 C23 41.1(2) . . ?
C25 Fe2 C23 69.5(2) . . ?
C31 Fe2 C23 121.6(3) . . ?
C32 Fe2 C23 106.6(3) . . ?
C24 Fe2 C30 158.9(3) . . ?
C25 Fe2 C30 121.5(3) . . ?
C31 Fe2 C30 41.0(3) . . ?
C32 Fe2 C30 68.6(3) . . ?
C23 Fe2 C30 158.2(3) . . ?
C24 Fe2 C29 124.3(3) . . ?
C25 Fe2 C29 109.1(3) . . ?
C31 Fe2 C29 68.3(3) . . ?
C32 Fe2 C29 68.1(3) . . ?
C23 Fe2 C29 159.5(3) . . ?
C30 Fe2 C29 40.3(3) . . ?
C24 Fe2 C28 109.4(3) . . ?
C25 Fe2 C28 126.2(3) . . ?
C31 Fe2 C28 68.4(3) . . ?
C32 Fe2 C28 40.4(3) . . ?
C23 Fe2 C28 122.6(2) . . ?
C30 Fe2 C28 68.3(3) . . ?
C29 Fe2 C28 40.6(3) . . ?
C24 Fe2 C26 68.5(2) . . ?
C25 Fe2 C26 40.3(2) . . ?
C31 Fe2 C26 120.1(3) . . ?
C32 Fe2 C26 155.9(3) . . ?
C23 Fe2 C26 68.5(2) . . ?
C30 Fe2 C26 106.7(3) . . ?
C29 Fe2 C26 124.6(3) . . ?
C28 Fe2 C26 161.9(3) . . ?
C24 Fe2 C27 68.2(2) . . ?
C25 Fe2 C27 68.2(2) . . ?
C31 Fe2 C27 105.5(3) . . ?
C32 Fe2 C27 120.8(3) . . ?
C23 Fe2 C27 40.5(2) . . ?
C30 Fe2 C27 122.4(3) . . ?
C29 Fe2 C27 159.5(3) . . ?
C28 Fe2 C27 157.2(3) . . ?
C26 Fe2 C27 40.3(2) . . ?
C2 P1 C17 102.8(3) . . ?
C2 P1 C11 111.4(3) . . ?
C17 P1 C11 100.5(3) . . ?
C2 P1 Pd1 112.4(2) . . ?
C17 P1 Pd1 118.05(19) . . ?
C11 P1 Pd1 110.9(2) . . ?
C24 P2 C33 108.1(3) . . ?
C24 P2 C39 100.6(3) . . ?
C33 P2 C39 103.0(3) . . ?
C24 P2 Pd1 111.8(2) . . ?
C33 P2 Pd1 116.9(2) . . ?
C39 P2 Pd1 114.9(2) . . ?
Cl4A Cl4 C46 52.7(4) . . ?
Cl4A Cl4 H46C 81.2 . . ?
C46 Cl4 H46C 32.4 . . ?
C46 Cl4A Cl4 69.1(5) . . ?
C46 Cl4A H46B 38.8 . . ?
Cl4 Cl4A H46B 107.3 . . ?
C5 C1 C2 106.7(5) . . ?
C5 C1 Hg1 126.9(4) . . ?
C2 C1 Hg1 126.4(4) . . ?
C5 C1 Fe1 69.1(3) . . ?
C2 C1 Fe1 68.2(3) . . ?
Hg1 C1 Fe1 128.1(3) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 P1 127.8(4) . . ?
C1 C2 P1 123.4(4) . . ?
C3 C2 Fe1 69.0(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
P1 C2 Fe1 134.9(3) . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.8(5) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 Fe1 69.8(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C1 C5 C4 109.4(5) . . ?
C1 C5 Fe1 70.6(3) . . ?
C4 C5 Fe1 69.4(3) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 108.5(6) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C8 107.9(6) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 107.1(6) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 68.9(3) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
Fe1 C8 H8 126.4 . . ?
C10 C9 C8 108.3(6) . . ?
C10 C9 Fe1 70.2(3) . . ?
C8 C9 Fe1 70.0(3) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 108.1(6) . . ?
C9 C10 Fe1 69.6(4) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 119.0(6) . . ?
C16 C11 P1 123.3(5) . . ?
C12 C11 P1 117.7(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.4(6) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C22 117.4(6) . . ?
C18 C17 P1 120.0(5) . . ?
C22 C17 P1 122.6(5) . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C27 C23 C24 106.8(5) . . ?
C27 C23 Fe2 70.1(3) . . ?
C24 C23 Fe2 68.5(3) . . ?
C27 C23 Hg1 127.9(4) . . ?
C24 C23 Hg1 125.2(4) . . ?
Fe2 C23 Hg1 123.4(3) . . ?
C23 C24 C25 108.3(5) . . ?
C23 C24 P2 124.2(4) . . ?
C25 C24 P2 126.2(4) . . ?
C23 C24 Fe2 70.4(3) . . ?
C25 C24 Fe2 69.5(3) . . ?
P2 C24 Fe2 136.0(3) . . ?
C26 C25 C24 107.3(5) . . ?
C26 C25 Fe2 70.7(3) . . ?
C24 C25 Fe2 68.9(3) . . ?
C26 C25 H25 126.3 . . ?
C24 C25 H25 126.3 . . ?
Fe2 C25 H25 126.3 . . ?
C25 C26 C27 108.5(5) . . ?
C25 C26 Fe2 69.0(3) . . ?
C27 C26 Fe2 69.9(3) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Fe2 C26 H26 125.8 . . ?
C26 C27 C23 109.1(5) . . ?
C26 C27 Fe2 69.8(3) . . ?
C23 C27 Fe2 69.5(3) . . ?
C26 C27 H27 125.4 . . ?
C23 C27 H27 125.4 . . ?
Fe2 C27 H27 125.4 . . ?
C32 C28 C29 107.9(6) . . ?
C32 C28 Fe2 69.7(4) . . ?
C29 C28 Fe2 69.7(4) . . ?
C32 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
Fe2 C28 H28 126.0 . . ?
C30 C29 C28 108.6(6) . . ?
C30 C29 Fe2 69.9(4) . . ?
C28 C29 Fe2 69.7(4) . . ?
C30 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
Fe2 C29 H29 125.7 . . ?
C29 C30 C31 107.4(6) . . ?
C29 C30 Fe2 69.8(4) . . ?
C31 C30 Fe2 68.8(4) . . ?
C29 C30 H30 126.3 . . ?
C31 C30 H30 126.3 . . ?
Fe2 C30 H30 126.3 . . ?
C32 C31 C30 108.1(6) . . ?
C32 C31 Fe2 70.2(4) . . ?
C30 C31 Fe2 70.2(4) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe2 C31 H31 125.9 . . ?
C28 C32 C31 108.0(6) . . ?
C28 C32 Fe2 69.9(4) . . ?
C31 C32 Fe2 69.0(4) . . ?
C28 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe2 C32 H32 126.0 . . ?
C34 C33 C38 118.7(6) . . ?
C34 C33 P2 120.2(5) . . ?
C38 C33 P2 121.1(5) . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.6(7) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.1(7) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.9(7) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 118.2(6) . . ?
C40 C39 P2 120.7(5) . . ?
C44 C39 P2 120.8(5) . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 120.5(6) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
Cl2 C45 Pd1 105.9(3) . . ?
Cl2 C45 H45A 110.6 . . ?
Pd1 C45 H45A 110.6 . . ?
Cl2 C45 H45B 110.6 . . ?
Pd1 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
Cl4A C46 Cl3 120.5(6) . . ?
Cl4A C46 Cl4 58.2(5) . . ?
Cl3 C46 Cl4 110.6(5) . . ?
Cl4A C46 H46A 129.1 . . ?
Cl3 C46 H46A 110.2 . . ?
Cl4 C46 H46A 108.9 . . ?
Cl4A C46 H46B 52.4 . . ?
Cl3 C46 H46B 111.0 . . ?
Cl4 C46 H46B 109.8 . . ?
H46A C46 H46B 106.1 . . ?
Cl4A C46 H46C 107.1 . . ?
Cl3 C46 H46C 108.5 . . ?
Cl4 C46 H46C 55.7 . . ?
H46A C46 H46C 57.3 . . ?
H46B C46 H46C 140.4 . . ?
Cl4A C46 H46D 106.8 . . ?
Cl3 C46 H46D 108.0 . . ?
Cl4 C46 H46D 140.7 . . ?
H46A C46 H46D 49.1 . . ?
H46B C46 H46D 61.1 . . ?
H46C C46 H46D 104.9 . . ?
Cl6 C47 Cl5 112.8(7) . . ?
Cl6 C47 H47A 109.0 . . ?
Cl5 C47 H47A 109.0 . . ?
Cl6 C47 H47B 109.0 . . ?
Cl5 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.066(6) . ?
Hg1 C23 2.077(6) . ?
Hg1 Pd1 2.9784(10) . ?
Pd1 C45 2.038(6) . ?
Pd1 P1 2.3376(17) . ?
Pd1 P2 2.3591(17) . ?
Pd1 Cl1 2.4016(15) . ?
Fe1 C3 2.040(6) . ?
Fe1 C9 2.043(6) . ?
Fe1 C2 2.047(6) . ?
Fe1 C10 2.051(6) . ?
Fe1 C4 2.052(6) . ?
Fe1 C6 2.052(6) . ?
Fe1 C7 2.055(6) . ?
Fe1 C5 2.057(6) . ?
Fe1 C8 2.059(6) . ?
Fe1 C1 2.078(6) . ?
Fe2 C24 2.030(6) . ?
Fe2 C25 2.038(6) . ?
Fe2 C31 2.038(7) . ?
Fe2 C32 2.055(6) . ?
Fe2 C23 2.055(6) . ?
Fe2 C30 2.056(6) . ?
Fe2 C29 2.056(6) . ?
Fe2 C28 2.057(6) . ?
Fe2 C26 2.061(6) . ?
Fe2 C27 2.063(6) . ?
P1 C2 1.799(6) . ?
P1 C17 1.827(6) . ?
P1 C11 1.831(6) . ?
P2 C24 1.805(6) . ?
P2 C33 1.823(6) . ?
P2 C39 1.829(6) . ?
Cl2 C45 1.811(6) . ?
Cl3 C46 1.745(11) . ?
Cl4 Cl4A 1.643(8) . ?
Cl4 C46 1.807(12) . ?
Cl4 H46C 1.4935 . ?
Cl4A C46 1.538(12) . ?
Cl4A H46B 1.2179 . ?
Cl5 C47 1.771(12) . ?
Cl6 C47 1.752(14) . ?
C1 C5 1.427(8) . ?
C1 C2 1.460(8) . ?
C2 C3 1.443(8) . ?
C3 C4 1.423(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.435(8) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.416(9) . ?
C6 C10 1.422(9) . ?
C6 H6 1.0000 . ?
C7 C8 1.430(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.440(9) . ?
C8 H8 1.0000 . ?
C9 C10 1.407(9) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.381(9) . ?
C11 C12 1.398(9) . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.400(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.382(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.424(8) . ?
C23 C24 1.433(8) . ?
C24 C25 1.446(8) . ?
C25 C26 1.413(9) . ?
C25 H25 1.0000 . ?
C26 C27 1.419(9) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?
C28 C32 1.418(10) . ?
C28 C29 1.428(9) . ?
C28 H28 1.0000 . ?
C29 C30 1.417(10) . ?
C29 H29 1.0000 . ?
C30 C31 1.434(9) . ?
C30 H30 1.0000 . ?
C31 C32 1.426(10) . ?
C31 H31 1.0000 . ?
C32 H32 1.0000 . ?
C33 C34 1.391(8) . ?
C33 C38 1.400(9) . ?
C34 C35 1.391(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(8) . ?
C39 C44 1.399(8) . ?
C40 C41 1.381(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9810 . ?
C46 H46B 0.9641 . ?
C46 H46C 0.9688 . ?
C46 H46D 0.9781 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
