#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:26:40 +0100 (vie 08 de nov de 2019) $
#$Revision: 224503 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/08/7700844.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_7700844
loop_
_publ_author_name
'Tagne Kuate, Alain C.'
'Lalancette, Roger A.'
'Bannenberg, Thomas'
'Tamm, Matthias'
'Jäkle, Frieder'
_publ_section_title
;
 Diferrocenylmercury diphosphine diastereomers with unique geometries:
 trans-chelation at Pd(ii) with short Hg(ii)Pd(ii) contacts.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13430
_journal_page_last               13439
_journal_paper_doi               10.1039/c9dt02728a
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C44 H36 Cl2 Fe2 Hg P2 Pd), C7 H8'
_chemical_formula_sum            'C95 H80 Cl4 Fe4 Hg2 P4 Pd2'
_chemical_formula_weight         2324.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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
;
2019-08-13 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.669(4)
_cell_length_b                   10.733(2)
_cell_length_c                   17.663(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      2.54
_cell_volume                     4047.4(15)
_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 0.976
_diffrn_measured_fraction_theta_max 0.961
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19025
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.781
_diffrn_reflns_theta_min         2.539
_exptl_absorpt_coefficient_mu    18.040
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, hexanes'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 2517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                6321
_reflns_number_total             6757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02728a2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7700841--7700844.cif.'
_cod_original_cell_volume        4047.6(14)
_cod_database_code               7700844
_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   0.187
_shelx_estimated_absorpt_t_max   0.266
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Hg1 Hg 0.45844(2) 0.42945(3) 0.38881(2) 0.01539(7) Uani 1 1 d . . .
Pd1 Pd 0.47360(3) 0.33206(5) 0.23803(3) 0.01415(13) Uani 1 1 d . . .
Fe1 Fe 0.33496(5) 0.19444(11) 0.40289(6) 0.0148(3) Uani 1 1 d . . .
Fe2 Fe 0.56122(6) 0.68697(12) 0.36455(6) 0.0174(3) Uani 1 1 d . . .
Cl1 Cl 0.44083(9) 0.50314(18) 0.16358(11) 0.0262(5) Uani 1 1 d . . .
Cl2 Cl 0.50544(8) 0.16822(18) 0.31968(10) 0.0206(4) Uani 1 1 d . . .
P1 P 0.37096(9) 0.25435(19) 0.22175(11) 0.0151(4) Uani 1 1 d . . .
P2 P 0.57560(8) 0.4125(2) 0.26446(10) 0.0152(5) Uani 1 1 d . . .
C1 C 0.3668(3) 0.3636(7) 0.3710(4) 0.0169(18) Uani 1 1 d . . .
C2 C 0.3369(3) 0.2942(7) 0.3049(4) 0.0154(18) Uani 1 1 d . . .
C3 C 0.2728(3) 0.2727(7) 0.3153(4) 0.0168(18) Uani 1 1 d . . .
H3 H 0.2401 0.2269 0.2790 0.020 Uiso 1 1 calc R U .
C4 C 0.2650(3) 0.3249(7) 0.3865(4) 0.0177(17) Uani 1 1 d . . .
H4 H 0.2258 0.3230 0.4092 0.021 Uiso 1 1 calc R U .
C5 C 0.3222(3) 0.3808(7) 0.4197(4) 0.0171(18) Uani 1 1 d . . .
H5 H 0.3303 0.4240 0.4706 0.020 Uiso 1 1 calc R U .
C6 C 0.4108(3) 0.1016(8) 0.4601(4) 0.022(2) Uani 1 1 d . . .
H6 H 0.4550 0.1324 0.4686 0.027 Uiso 1 1 calc R U .
C7 C 0.3819(4) 0.0309(7) 0.3969(4) 0.0207(18) Uani 1 1 d . . .
H7 H 0.4019 0.0026 0.3529 0.025 Uiso 1 1 calc R U .
C8 C 0.3203(4) 0.0062(7) 0.4067(4) 0.0205(18) Uani 1 1 d . . .
H8 H 0.2885 -0.0426 0.3709 0.025 Uiso 1 1 calc R U .
C9 C 0.3110(4) 0.0632(8) 0.4761(4) 0.024(2) Uani 1 1 d . . .
H9 H 0.2714 0.0615 0.4979 0.029 Uiso 1 1 calc R U .
C10 C 0.3673(4) 0.1221(8) 0.5093(4) 0.027(2) Uani 1 1 d . . .
H10 H 0.3749 0.1692 0.5589 0.032 Uiso 1 1 calc R U .
C11 C 0.3165(3) 0.3222(7) 0.1413(4) 0.0166(17) Uani 1 1 d . . .
C12 C 0.2876(3) 0.4357(10) 0.1498(4) 0.0232(17) Uani 1 1 d . . .
H12 H 0.2959 0.4785 0.1976 0.028 Uiso 1 1 calc R U .
C13 C 0.2468(4) 0.4862(8) 0.0885(4) 0.029(2) Uani 1 1 d . . .
H13 H 0.2259 0.5623 0.0951 0.034 Uiso 1 1 calc R U .
C14 C 0.2362(3) 0.4277(10) 0.0188(4) 0.0272(18) Uani 1 1 d . . .
H14 H 0.2079 0.4628 -0.0227 0.033 Uiso 1 1 calc R U .
C15 C 0.2663(4) 0.3194(9) 0.0091(4) 0.028(2) Uani 1 1 d . . .
H15 H 0.2601 0.2805 -0.0399 0.034 Uiso 1 1 calc R U .
C16 C 0.3064(4) 0.2646(8) 0.0707(4) 0.024(2) Uani 1 1 d . . .
H16 H 0.3265 0.1878 0.0637 0.029 Uiso 1 1 calc R U .
C17 C 0.3620(4) 0.0877(7) 0.2016(4) 0.0177(18) Uani 1 1 d . . .
C18 C 0.4094(4) 0.0253(8) 0.1727(4) 0.023(2) Uani 1 1 d . . .
H18 H 0.4463 0.0686 0.1658 0.028 Uiso 1 1 calc R U .
C19 C 0.4026(4) -0.1002(8) 0.1538(4) 0.032(2) Uani 1 1 d . . .
H19 H 0.4343 -0.1421 0.1326 0.038 Uiso 1 1 calc R U .
C20 C 0.3500(4) -0.1640(9) 0.1658(4) 0.033(2) Uani 1 1 d . . .
H20 H 0.3465 -0.2506 0.1549 0.039 Uiso 1 1 calc R U .
C21 C 0.3026(4) -0.1043(7) 0.1933(4) 0.030(2) Uani 1 1 d . . .
H21 H 0.2662 -0.1484 0.2011 0.036 Uiso 1 1 calc R U .
C22 C 0.3088(4) 0.0242(8) 0.2096(4) 0.027(2) Uani 1 1 d . . .
H22 H 0.2754 0.0675 0.2265 0.032 Uiso 1 1 calc R U .
C23 C 0.5473(3) 0.5105(7) 0.4048(4) 0.0138(17) Uani 1 1 d . . .
C24 C 0.5888(3) 0.5073(7) 0.3488(4) 0.0161(18) Uani 1 1 d . . .
C25 C 0.6421(3) 0.5865(7) 0.3787(4) 0.0162(18) Uani 1 1 d . . .
H25 H 0.6789 0.6034 0.3530 0.019 Uiso 1 1 calc R U .
C26 C 0.6325(4) 0.6362(7) 0.4503(4) 0.0180(18) Uani 1 1 d . . .
H26 H 0.6613 0.6943 0.4835 0.022 Uiso 1 1 calc R U .
C27 C 0.5742(3) 0.5930(7) 0.4650(4) 0.0159(17) Uani 1 1 d . . .
H27 H 0.5551 0.6152 0.5109 0.019 Uiso 1 1 calc R U .
C28 C 0.4764(4) 0.7523(9) 0.3131(5) 0.035(2) Uani 1 1 d . . .
H28 H 0.4360 0.7051 0.3041 0.042 Uiso 1 1 calc R U .
C29 C 0.5200(4) 0.7612(8) 0.2624(5) 0.027(2) Uani 1 1 d . . .
H29 H 0.5161 0.7191 0.2113 0.032 Uiso 1 1 calc R U .
C30 C 0.5700(4) 0.8387(8) 0.2955(5) 0.037(2) Uani 1 1 d . . .
H30 H 0.6076 0.8612 0.2725 0.044 Uiso 1 1 calc R U .
C31 C 0.5576(5) 0.8762(8) 0.3679(5) 0.044(3) Uani 1 1 d . . .
H31 H 0.5847 0.9313 0.4055 0.053 Uiso 1 1 calc R U .
C32 C 0.4999(5) 0.8245(9) 0.3775(5) 0.043(3) Uani 1 1 d . . .
H32 H 0.4792 0.8364 0.4234 0.052 Uiso 1 1 calc R U .
C33 C 0.6356(3) 0.2921(7) 0.2830(4) 0.0163(17) Uani 1 1 d . . .
C34 C 0.6870(4) 0.3021(7) 0.3414(4) 0.0229(19) Uani 1 1 d . . .
H34 H 0.6903 0.3714 0.3753 0.028 Uiso 1 1 calc R U .
C35 C 0.7341(4) 0.2113(8) 0.3509(5) 0.027(2) Uani 1 1 d . . .
H35 H 0.7693 0.2197 0.3907 0.033 Uiso 1 1 calc R U .
C36 C 0.7292(4) 0.1100(8) 0.3026(5) 0.028(2) Uani 1 1 d . . .
H36 H 0.7612 0.0486 0.3084 0.034 Uiso 1 1 calc R U .
C37 C 0.6774(4) 0.0983(8) 0.2456(5) 0.029(2) Uani 1 1 d . . .
H37 H 0.6737 0.0276 0.2128 0.035 Uiso 1 1 calc R U .
C38 C 0.6309(4) 0.1880(8) 0.2355(5) 0.028(2) Uani 1 1 d . . .
H38 H 0.5956 0.1785 0.1959 0.033 Uiso 1 1 calc R U .
C39 C 0.5990(3) 0.4925(7) 0.1827(4) 0.0166(17) Uani 1 1 d . . .
C40 C 0.5844(4) 0.4338(12) 0.1117(4) 0.035(2) Uani 1 1 d . . .
H40 H 0.5602 0.3596 0.1069 0.042 Uiso 1 1 calc R U .
C41 C 0.6049(4) 0.4831(9) 0.0476(5) 0.041(3) Uani 1 1 d . . .
H41 H 0.5953 0.4416 -0.0005 0.049 Uiso 1 1 calc R U .
C42 C 0.6392(4) 0.5920(9) 0.0535(5) 0.035(2) Uani 1 1 d . . .
H42 H 0.6532 0.6252 0.0095 0.042 Uiso 1 1 calc R U .
C43 C 0.6531(4) 0.6523(9) 0.1227(5) 0.031(2) Uani 1 1 d . . .
H43 H 0.6764 0.7277 0.1265 0.037 Uiso 1 1 calc R U .
C44 C 0.6331(4) 0.6035(8) 0.1871(4) 0.027(2) Uani 1 1 d . . .
H44 H 0.6428 0.6460 0.2348 0.032 Uiso 1 1 calc R U .
C45 C 0.5000 0.907(2) 0.0000 0.061(5) Uani 1 2 d S T P
C46 C 0.5525(5) 0.9727(11) 0.0318(6) 0.069(4) Uani 1 1 d . . .
H46 H 0.5884 0.9281 0.0559 0.082 Uiso 1 1 calc R U .
C47 C 0.5547(6) 1.1004(12) 0.0300(6) 0.066(4) Uani 1 1 d . . .
H47 H 0.5926 1.1432 0.0487 0.079 Uiso 1 1 calc R U .
C48 C 0.5000 1.1671(19) 0.0000 0.081(6) Uani 1 2 d S T P
H48 H 0.5000 1.2556 0.0000 0.097 Uiso 1 2 calc R U P
C49 C 0.5000 0.769(2) 0.0000 0.104(8) Uani 1 2 d S T P
H49A H 0.5363 0.7385 -0.0209 0.156 Uiso 0.5 1 d . U P
H49B H 0.4614 0.7385 -0.0318 0.156 Uiso 0.5 1 d . U P
H49C H 0.5023 0.7385 0.0527 0.156 Uiso 0.5 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
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'
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
C1 Hg1 C23 175.2(3) . .
C1 Hg1 Pd1 89.6(2) . .
C23 Hg1 Pd1 91.56(19) . .
Cl1 Pd1 Cl2 176.19(8) . .
Cl1 Pd1 P2 90.46(8) . .
Cl2 Pd1 P2 89.17(8) . .
Cl1 Pd1 P1 91.16(8) . .
Cl2 Pd1 P1 88.94(7) . .
P2 Pd1 P1 175.49(7) . .
Cl1 Pd1 Hg1 99.39(6) . .
Cl2 Pd1 Hg1 76.80(6) . .
P2 Pd1 Hg1 86.33(6) . .
P1 Pd1 Hg1 89.25(6) . .
C6 Fe1 C9 67.5(3) . .
C6 Fe1 C7 40.3(3) . .
C9 Fe1 C7 67.7(3) . .
C6 Fe1 C2 123.1(3) . .
C9 Fe1 C2 160.8(3) . .
C7 Fe1 C2 109.0(3) . .
C6 Fe1 C10 40.3(3) . .
C9 Fe1 C10 40.4(3) . .
C7 Fe1 C10 68.0(3) . .
C2 Fe1 C10 157.7(3) . .
C6 Fe1 C5 121.6(3) . .
C9 Fe1 C5 121.9(3) . .
C7 Fe1 C5 158.2(3) . .
C2 Fe1 C5 68.5(3) . .
C10 Fe1 C5 105.7(3) . .
C6 Fe1 C8 67.5(3) . .
C9 Fe1 C8 40.5(3) . .
C7 Fe1 C8 40.0(3) . .
C2 Fe1 C8 124.8(3) . .
C10 Fe1 C8 68.0(3) . .
C5 Fe1 C8 158.9(3) . .
C6 Fe1 C4 156.9(3) . .
C9 Fe1 C4 107.4(3) . .
C7 Fe1 C4 160.8(3) . .
C2 Fe1 C4 69.2(3) . .
C10 Fe1 C4 121.2(3) . .
C5 Fe1 C4 40.3(3) . .
C8 Fe1 C4 124.3(3) . .
C6 Fe1 C3 161.0(3) . .
C9 Fe1 C3 123.8(3) . .
C7 Fe1 C3 125.6(3) . .
C2 Fe1 C3 41.5(3) . .
C10 Fe1 C3 158.0(3) . .
C5 Fe1 C3 67.8(3) . .
C8 Fe1 C3 110.1(3) . .
C4 Fe1 C3 40.4(3) . .
C6 Fe1 C1 106.7(3) . .
C9 Fe1 C1 156.7(3) . .
C7 Fe1 C1 123.5(3) . .
C2 Fe1 C1 41.2(3) . .
C10 Fe1 C1 120.6(3) . .
C5 Fe1 C1 40.3(3) . .
C8 Fe1 C1 160.4(3) . .
C4 Fe1 C1 68.5(3) . .
C3 Fe1 C1 68.9(3) . .
C27 Fe2 C32 105.1(3) . .
C27 Fe2 C28 123.1(3) . .
C32 Fe2 C28 40.3(3) . .
C27 Fe2 C31 118.3(3) . .
C32 Fe2 C31 40.5(4) . .
C28 Fe2 C31 68.4(4) . .
C27 Fe2 C29 161.7(3) . .
C32 Fe2 C29 67.5(3) . .
C28 Fe2 C29 40.6(3) . .
C31 Fe2 C29 67.8(3) . .
C27 Fe2 C25 68.9(3) . .
C32 Fe2 C25 160.0(4) . .
C28 Fe2 C25 158.7(3) . .
C31 Fe2 C25 124.2(4) . .
C29 Fe2 C25 123.7(3) . .
C27 Fe2 C26 40.7(3) . .
C32 Fe2 C26 122.6(3) . .
C28 Fe2 C26 159.3(3) . .
C31 Fe2 C26 105.8(4) . .
C29 Fe2 C26 157.5(3) . .
C25 Fe2 C26 40.7(3) . .
C27 Fe2 C24 69.5(3) . .
C32 Fe2 C24 155.9(4) . .
C28 Fe2 C24 121.8(3) . .
C31 Fe2 C24 163.0(4) . .
C29 Fe2 C24 110.0(3) . .
C25 Fe2 C24 41.8(3) . .
C26 Fe2 C24 69.4(3) . .
C27 Fe2 C30 154.3(3) . .
C32 Fe2 C30 67.7(4) . .
C28 Fe2 C30 68.3(4) . .
C31 Fe2 C30 40.3(3) . .
C29 Fe2 C30 40.3(3) . .
C25 Fe2 C30 109.0(4) . .
C26 Fe2 C30 120.9(3) . .
C24 Fe2 C30 127.1(4) . .
C27 Fe2 C23 41.0(3) . .
C32 Fe2 C23 119.5(4) . .
C28 Fe2 C23 107.3(3) . .
C31 Fe2 C23 153.9(3) . .
C29 Fe2 C23 126.7(3) . .
C25 Fe2 C23 69.2(3) . .
C26 Fe2 C23 68.7(3) . .
C24 Fe2 C23 41.2(3) . .
C30 Fe2 C23 164.2(3) . .
C2 P1 C17 110.3(4) . .
C2 P1 C11 103.8(3) . .
C17 P1 C11 101.8(3) . .
C2 P1 Pd1 109.1(3) . .
C17 P1 Pd1 116.0(3) . .
C11 P1 Pd1 115.1(2) . .
C24 P2 C33 104.2(3) . .
C24 P2 C39 111.4(4) . .
C33 P2 C39 101.0(3) . .
C24 P2 Pd1 112.8(3) . .
C33 P2 Pd1 113.2(3) . .
C39 P2 Pd1 113.3(2) . .
C5 C1 C2 107.5(6) . .
C5 C1 Fe1 69.6(4) . .
C2 C1 Fe1 68.9(4) . .
C5 C1 Hg1 126.8(5) . .
C2 C1 Hg1 125.7(6) . .
Fe1 C1 Hg1 128.0(4) . .
C1 C2 C3 106.7(7) . .
C1 C2 P1 126.3(6) . .
C3 C2 P1 126.8(6) . .
C1 C2 Fe1 69.9(4) . .
C3 C2 Fe1 69.5(4) . .
P1 C2 Fe1 129.5(4) . .
C4 C3 C2 108.3(7) . .
C4 C3 Fe1 69.8(4) . .
C2 C3 Fe1 69.0(4) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
Fe1 C3 H3 125.9 . .
C5 C4 C3 107.9(7) . .
C5 C4 Fe1 69.8(4) . .
C3 C4 Fe1 69.8(4) . .
C5 C4 H4 126.1 . .
C3 C4 H4 126.1 . .
Fe1 C4 H4 126.1 . .
C4 C5 C1 109.6(6) . .
C4 C5 Fe1 69.8(4) . .
C1 C5 Fe1 70.2(4) . .
C4 C5 H5 125.2 . .
C1 C5 H5 125.2 . .
Fe1 C5 H5 125.2 . .
C10 C6 C7 108.7(7) . .
C10 C6 Fe1 70.2(4) . .
C7 C6 Fe1 70.0(4) . .
C10 C6 H6 125.6 . .
C7 C6 H6 125.6 . .
Fe1 C6 H6 125.6 . .
C8 C7 C6 108.0(7) . .
C8 C7 Fe1 70.3(5) . .
C6 C7 Fe1 69.7(5) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
Fe1 C7 H7 126.0 . .
C7 C8 C9 107.7(7) . .
C7 C8 Fe1 69.7(5) . .
C9 C8 Fe1 69.4(5) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe1 C8 H8 126.1 . .
C10 C9 C8 108.3(7) . .
C10 C9 Fe1 70.0(5) . .
C8 C9 Fe1 70.1(4) . .
C10 C9 H9 125.8 . .
C8 C9 H9 125.8 . .
Fe1 C9 H9 125.8 . .
C6 C10 C9 107.2(7) . .
C6 C10 Fe1 69.6(4) . .
C9 C10 Fe1 69.6(4) . .
C6 C10 H10 126.4 . .
C9 C10 H10 126.4 . .
Fe1 C10 H10 126.4 . .
C16 C11 C12 119.2(7) . .
C16 C11 P1 120.4(6) . .
C12 C11 P1 120.3(5) . .
C13 C12 C11 119.8(7) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 120.7(8) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.8(7) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.6(7) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C11 C16 C15 119.8(8) . .
C11 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C22 C17 C18 119.1(8) . .
C22 C17 P1 122.0(7) . .
C18 C17 P1 118.8(6) . .
C19 C18 C17 119.9(9) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 120.2(9) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 120.8(9) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 118.7(9) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C17 C22 C21 121.2(9) . .
C17 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C27 C23 C24 107.5(6) . .
C27 C23 Fe2 67.8(4) . .
C24 C23 Fe2 69.0(4) . .
C27 C23 Hg1 127.5(5) . .
C24 C23 Hg1 124.4(5) . .
Fe2 C23 Hg1 121.5(4) . .
C23 C24 C25 106.6(6) . .
C23 C24 P2 123.6(6) . .
C25 C24 P2 129.7(6) . .
C23 C24 Fe2 69.8(4) . .
C25 C24 Fe2 68.5(4) . .
P2 C24 Fe2 129.7(4) . .
C26 C25 C24 108.3(7) . .
C26 C25 Fe2 69.9(5) . .
C24 C25 Fe2 69.7(4) . .
C26 C25 H25 125.8 . .
C24 C25 H25 125.8 . .
Fe2 C25 H25 125.8 . .
C27 C26 C25 108.2(7) . .
C27 C26 Fe2 68.7(4) . .
C25 C26 Fe2 69.4(4) . .
C27 C26 H26 125.9 . .
C25 C26 H26 125.9 . .
Fe2 C26 H26 125.9 . .
C26 C27 C23 109.3(7) . .
C26 C27 Fe2 70.6(4) . .
C23 C27 Fe2 71.2(4) . .
C26 C27 H27 125.3 . .
C23 C27 H27 125.3 . .
Fe2 C27 H27 125.3 . .
C32 C28 C29 106.8(8) . .
C32 C28 Fe2 69.6(5) . .
C29 C28 Fe2 69.8(5) . .
C32 C28 H28 126.6 . .
C29 C28 H28 126.6 . .
Fe2 C28 H28 126.6 . .
C28 C29 C30 109.1(8) . .
C28 C29 Fe2 69.6(4) . .
C30 C29 Fe2 70.9(5) . .
C28 C29 H29 125.5 . .
C30 C29 H29 125.5 . .
Fe2 C29 H29 125.5 . .
C31 C30 C29 107.0(9) . .
C31 C30 Fe2 68.8(5) . .
C29 C30 Fe2 68.8(5) . .
C31 C30 H30 126.5 . .
C29 C30 H30 126.5 . .
Fe2 C30 H30 126.5 . .
C32 C31 C30 108.0(9) . .
C32 C31 Fe2 69.4(5) . .
C30 C31 Fe2 71.0(5) . .
C32 C31 H31 126.0 . .
C30 C31 H31 126.0 . .
Fe2 C31 H31 126.0 . .
C28 C32 C31 109.2(9) . .
C28 C32 Fe2 70.1(5) . .
C31 C32 Fe2 70.1(5) . .
C28 C32 H32 125.4 . .
C31 C32 H32 125.4 . .
Fe2 C32 H32 125.4 . .
C34 C33 C38 118.5(7) . .
C34 C33 P2 122.4(6) . .
C38 C33 P2 119.0(6) . .
C33 C34 C35 120.8(7) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.0(8) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 119.4(8) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C36 C37 C38 121.0(8) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C37 C38 C33 120.3(8) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C40 C39 C44 118.2(8) . .
C40 C39 P2 116.7(6) . .
C44 C39 P2 124.9(6) . .
C41 C40 C39 120.5(10) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C42 C41 C40 120.3(9) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C43 C42 C41 120.1(8) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.1(8) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.8(8) . .
C43 C44 H44 119.6 . .
C39 C44 H44 119.6 . .
C46 C45 C46 118.6(19) 2_655 .
C46 C45 C49 120.7(9) 2_655 .
C46 C45 C49 120.7(9) . .
C47 C46 C45 122.0(14) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C46 C47 C48 119.1(14) . .
C46 C47 H47 120.5 . .
C48 C47 H47 120.5 . .
C47 C48 C47 118.9(19) . 2_655
C47 C48 H48 120.5 . .
C47 C48 H48 120.5 2_655 .
C45 C49 H49A 109.5 . .
C45 C49 H49B 109.5 . .
H49A C49 H49B 109.4 . .
C45 C49 H49C 109.5 . .
H49A C49 H49C 109.4 . .
H49B C49 H49C 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C1 2.080(7) .
Hg1 C23 2.087(7) .
Hg1 Pd1 2.9313(10) .
Pd1 Cl1 2.299(2) .
Pd1 Cl2 2.304(2) .
Pd1 P2 2.344(2) .
Pd1 P1 2.347(2) .
Fe1 C6 2.036(7) .
Fe1 C9 2.038(8) .
Fe1 C7 2.040(8) .
Fe1 C2 2.041(7) .
Fe1 C10 2.044(7) .
Fe1 C5 2.048(7) .
Fe1 C8 2.048(8) .
Fe1 C4 2.048(8) .
Fe1 C3 2.048(7) .
Fe1 C1 2.055(8) .
Fe2 C27 2.018(7) .
Fe2 C32 2.025(9) .
Fe2 C28 2.031(8) .
Fe2 C31 2.034(9) .
Fe2 C29 2.034(7) .
Fe2 C25 2.036(8) .
Fe2 C26 2.043(7) .
Fe2 C24 2.052(8) .
Fe2 C30 2.063(8) .
Fe2 C23 2.064(7) .
P1 C2 1.804(8) .
P1 C17 1.827(8) .
P1 C11 1.836(7) .
P2 C24 1.786(8) .
P2 C33 1.823(8) .
P2 C39 1.825(7) .
C1 C5 1.412(10) .
C1 C2 1.442(9) .
C2 C3 1.450(10) .
C3 C4 1.413(10) .
C3 H3 1.0000 .
C4 C5 1.412(9) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C10 1.405(10) .
C6 C7 1.405(10) .
C6 H6 1.0000 .
C7 C8 1.399(10) .
C7 H7 1.0000 .
C8 C9 1.414(10) .
C8 H8 1.0000 .
C9 C10 1.409(11) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 C16 1.375(10) .
C11 C12 1.389(12) .
C12 C13 1.386(10) .
C12 H12 0.9500 .
C13 C14 1.366(11) .
C13 H13 0.9500 .
C14 C15 1.359(13) .
C14 H14 0.9500 .
C15 C16 1.400(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.368(11) .
C17 C18 1.394(11) .
C18 C19 1.390(11) .
C18 H18 0.9500 .
C19 C20 1.377(12) .
C19 H19 0.9500 .
C20 C21 1.368(12) .
C20 H20 0.9500 .
C21 C22 1.411(11) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C27 1.429(10) .
C23 C24 1.447(10) .
C24 C25 1.457(10) .
C25 C26 1.419(10) .
C25 H25 1.0000 .
C26 C27 1.411(10) .
C26 H26 1.0000 .
C27 H27 1.0000 .
C28 C32 1.399(12) .
C28 C29 1.411(11) .
C28 H28 1.0000 .
C29 C30 1.413(11) .
C29 H29 1.0000 .
C30 C31 1.410(12) .
C30 H30 1.0000 .
C31 C32 1.404(13) .
C31 H31 1.0000 .
C32 H32 1.0000 .
C33 C34 1.386(10) .
C33 C38 1.391(10) .
C34 C35 1.400(10) .
C34 H34 0.9500 .
C35 C36 1.375(11) .
C35 H35 0.9500 .
C36 C37 1.378(11) .
C36 H36 0.9500 .
C37 C38 1.384(11) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.391(10) .
C39 C44 1.397(10) .
C40 C41 1.390(11) .
C40 H40 0.9500 .
C41 C42 1.380(12) .
C41 H41 0.9500 .
C42 C43 1.370(11) .
C42 H42 0.9500 .
C43 C44 1.388(10) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.372(14) 2_655
C45 C46 1.373(14) .
C45 C49 1.49(3) .
C46 C47 1.371(15) .
C46 H46 0.9500 .
C47 C48 1.409(15) .
C47 H47 0.9500 .
C48 C47 1.409(15) 2_655
C48 H48 0.9500 .
C49 H49A 0.9804 .
C49 H49B 0.9804 .
C49 H49C 0.9804 .
