# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_100517ALC_AT120_B_100K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2053820'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT213_100517ALC_AT120_B_100K_0m_a 
;
PROBLEM: Atom C52 has ADP max/min Ratio ..... 4.8 oblate
RESPONSE: Due to the large amount of disorder in the central portion of 
this complex, the atom C52 is not very well behaved.
;
# end Validation Reply Form

_vrf_PLAT911_100517ALC_AT120_B_100K_0m_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 941 
RESPONSE: Even though we collected data out to 0.84 \%A resolution,
the limit for CuKalpha radiation, the crystal did not diffract well 
at higher resolution. However, we have plenty of data (~11.9/1 
data/parameter ratio).
;
# end Validation Reply Form

_vrf_PLAT972_100517ALC_AT120_B_100K_0m_a 
;
PROBLEM: Check Calcd Resid. Dens. 0.99A From Hg1 -2.65 eA-3
RESPONSE: Due to the large amount of disorder in the central portion
of this complex, it is not unreasonable to expect extra electron
density around the very heavy metal center. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H94 Fe4 Hg2 O2 P4 Pd2'
_chemical_formula_sum            'C122 H94 Fe4 Hg2 O2 P4 Pd2'
_chemical_formula_weight         2553.23

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2020(11)
_cell_length_b                   12.6346(13)
_cell_length_c                   19.684(2)
_cell_angle_alpha                82.830(3)
_cell_angle_beta                 85.254(3)
_cell_angle_gamma                71.562(3)
_cell_volume                     2385.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5215
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      67.20

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    14.384
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18344
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         68.718
_diffrn_reflns_theta_full        Acta50
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full Acta50
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.891
_reflns_number_total             7717
_reflns_number_gt                4815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00096(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7717
_refine_ls_number_parameters     650
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27714(5) 0.39302(4) 0.63330(3) 0.0375(2) Uani 1 1 d . . . . .
Pd1 Pd 0.11232(8) 0.41188(8) 0.76949(5) 0.0371(3) Uani 1 1 d . . . . .
Fe2 Fe 0.33321(17) 0.66579(16) 0.59893(9) 0.0361(5) Uani 1 1 d . . . . .
Fe1 Fe 0.56500(18) 0.15219(16) 0.69043(10) 0.0388(5) Uani 1 1 d . . . . .
P1 P 0.2686(3) 0.2374(3) 0.80274(16) 0.0380(8) Uani 1 1 d . . . . .
P2 P 0.1588(3) 0.5838(3) 0.75086(15) 0.0347(8) Uani 1 1 d . . . . .
C51 C -0.0785(12) 0.3651(11) 0.7885(6) 0.040(3) Uani 1 1 d . U . . .
H51A H -0.0822 0.3025 0.7649 0.060 Uiso 1 1 d . U . . .
C23 C 0.2063(11) 0.5630(11) 0.6081(6) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.4457(11) 0.0537(10) 0.7290(6) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.4656 -0.0046 0.7693 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5362(11) 0.5720(11) 0.5796(7) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.5681 0.4915 0.5702 0.056 Uiso 1 1 calc R U . . .
C45 C -0.1144(11) 0.3611(11) 0.8621(7) 0.043(3) Uani 1 1 d . . . . .
C29 C 0.5201(11) 0.6106(12) 0.6458(6) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.5397 0.5621 0.6903 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1720(11) 0.6384(11) 0.6611(6) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.6635(11) 0.2271(11) 0.7487(6) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.6241 0.2665 0.7903 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2385(13) 0.0559(12) 0.4782(7) 0.049(3) Uani 1 1 d . . . . .
H59 H 0.2852 -0.0093 0.4560 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4700(12) 0.7284(12) 0.6379(6) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.4493 0.7783 0.6755 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0085(11) 0.6882(9) 0.7860(6) 0.033(3) Uani 1 1 d . . . . .
C16 C 0.1312(11) 0.0804(10) 0.7916(7) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.1345 0.1040 0.7439 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3825(11) 0.2200(10) 0.8727(6) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.3626(11) 0.2228(10) 0.6612(6) 0.040(3) Uani 1 1 d . . . . .
C52 C -0.1076(10) 0.4669(12) 0.7464(7) 0.045(3) Uani 1 1 d . . . . .
H52A H -0.1706 0.5365 0.7659 0.068 Uiso 1 1 d . U . . .
C41 C 0.5203(12) 0.5297(11) 0.8430(7) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.5939 0.4656 0.8584 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3691(10) 0.1713(11) 0.7303(6) 0.038(3) Uani 1 1 d . . . . .
C58 C 0.2331(11) 0.1607(12) 0.4457(6) 0.049(4) Uani 1 1 d . . . . .
H58 H 0.2767 0.1669 0.4015 0.059 Uiso 1 1 calc R U . . .
C50 C -0.1185(12) 0.4478(12) 0.8997(7) 0.050(4) Uani 1 1 d . . . . .
H50 H -0.0890 0.5085 0.8782 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1884(11) 0.6333(11) 0.5450(6) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.2045 0.6068 0.4983 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1359(11) 0.7535(11) 0.6303(6) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.1063 0.8230 0.6544 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0085(13) 0.6916(11) 0.8567(7) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.0639 0.6469 0.8851 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4355(11) 0.1409(11) 0.6185(6) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.4504 0.1540 0.5677 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4967(11) 0.6651(11) 0.5294(7) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.4978 0.6630 0.4787 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4075(12) 0.5160(11) 0.8160(6) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.4033 0.4424 0.8141 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1897(11) 0.1282(10) 0.8365(7) 0.040(3) Uani 1 1 d . . . . .
C57 C 0.1624(12) 0.2604(12) 0.4781(7) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.4859(12) 0.0363(12) 0.6589(6) 0.048(4) Uani 1 1 d . . . . .
H4 H 0.5409 -0.0365 0.6415 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6552(11) 0.2750(11) 0.6797(7) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.6078 0.3557 0.6643 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7252(12) 0.1936(12) 0.6364(7) 0.048(4) Uani 1 1 d . . . . .
H10 H 0.7376 0.2054 0.5854 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7343(12) 0.1119(13) 0.7469(7) 0.053(4) Uani 1 1 d . . . . .
H8 H 0.7542 0.0549 0.7879 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3055(12) 0.7146(10) 0.7997(6) 0.041(3) Uani 1 1 d . . . . .
H44 H 0.2304 0.7787 0.7860 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7759(12) 0.0903(12) 0.6789(7) 0.055(4) Uani 1 1 d . . . . .
H9 H 0.8302 0.0160 0.6631 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1462(10) 0.7465(11) 0.5589(6) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.1273 0.8125 0.5232 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5276(12) 0.6334(13) 0.8480(6) 0.051(4) Uani 1 1 d . . . . .
H42 H 0.6071 0.6425 0.8655 0.062 Uiso 1 1 calc R U . . .
C60 C 0.1756(13) 0.0454(13) 0.5432(7) 0.052(4) Uani 1 1 d . . . . .
H60 H 0.1810 -0.0266 0.5659 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4556(12) 0.7645(12) 0.5658(7) 0.049(4) Uani 1 1 d . . . . .
H31 H 0.4231 0.8439 0.5446 0.058 Uiso 1 1 calc R U . . .
C62 C 0.0992(11) 0.2477(12) 0.5444(6) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.3007(11) 0.6066(11) 0.7916(6) 0.039(3) Uani 1 1 d . . . . .
C61 C 0.1057(12) 0.1407(12) 0.5743(6) 0.046(3) Uani 1 1 d . . . . .
H61 H 0.0602 0.1329 0.6179 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4910(12) 0.1231(11) 0.8862(8) 0.053(4) Uani 1 1 d . . . . .
H18 H 0.5181 0.0679 0.8548 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1165(12) 0.0118(11) 0.9279(7) 0.051(4) Uani 1 1 d . . . . .
H13 H 0.1101 -0.0104 0.9756 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5625(13) 0.1072(12) 0.9484(7) 0.057(4) Uani 1 1 d . . . . .
H19 H 0.6390 0.0418 0.9575 0.069 Uiso 1 1 calc R U . . .
C35 C -0.1287(15) 0.7590(12) 0.8864(7) 0.059(4) Uani 1 1 d . . . . .
H35 H -0.1347 0.7663 0.9341 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0687(12) -0.0003(11) 0.8149(8) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.0292 -0.0316 0.7836 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4162(13) 0.7279(12) 0.8271(6) 0.050(4) Uani 1 1 d . . . . .
H43 H 0.4187 0.8011 0.8321 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4138(13) 0.2816(12) 0.9805(7) 0.056(4) Uani 1 1 d . . . . .
H21 H 0.3859 0.3369 1.0118 0.067 Uiso 1 1 calc R U . . .
C38 C -0.1031(13) 0.7492(13) 0.7480(7) 0.071(5) Uani 1 1 d . . . . .
H38 H -0.0965 0.7468 0.6998 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3448(14) 0.2986(12) 0.9199(6) 0.050(4) Uani 1 1 d . . . . .
H22 H 0.2703 0.3655 0.9107 0.060 Uiso 1 1 calc R U . . .
C47 C -0.1951(18) 0.2726(16) 0.9646(10) 0.086(6) Uani 1 1 d . U . . .
H47 H -0.2198 0.2105 0.9877 0.103 Uiso 1 1 calc R U . . .
C46 C -0.1502(11) 0.2693(12) 0.8957(8) 0.060(4) Uani 1 1 d . . . . .
H46 H -0.1442 0.2065 0.8724 0.071 Uiso 1 1 calc R U . . .
C49 C -0.1642(13) 0.4486(14) 0.9675(7) 0.062(4) Uani 1 1 d . . . . .
H49 H -0.1680 0.5094 0.9923 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1795(12) 0.0916(11) 0.9057(7) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.2169 0.1224 0.9382 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0639(13) -0.0357(12) 0.8850(9) 0.060(4) Uani 1 1 d . . . . .
H14 H 0.0237 -0.0928 0.9017 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5212(14) 0.1859(13) 0.9953(7) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.5668 0.1737 1.0371 0.071 Uiso 1 1 calc R U . . .
C48 C -0.2048(13) 0.3579(16) 0.9989(8) 0.075(6) Uani 1 1 d . . . . .
H48 H -0.2395 0.3578 1.0452 0.090 Uiso 1 1 calc R U . . .
C36 C -0.2403(14) 0.8158(11) 0.8463(8) 0.061(4) Uani 1 1 d . . . . .
H36 H -0.3266 0.8556 0.8668 0.073 Uiso 1 1 calc R U . . .
O1' O -0.1428(19) 0.5497(19) 0.6374(9) 0.036(5) Uani 0.5 1 d . U P . .
C56 C -0.141(2) 0.631(2) 0.5618(13) 0.040(6) Uani 0.5 1 d . U P . .
C55 C -0.161(3) 0.609(2) 0.6325(13) 0.039(7) Uani 0.5 1 d . U P . .
C54' C -0.093(3) 0.455(3) 0.6774(14) 0.029(8) Uani 0.5 1 d . U P . .
C55' C -0.024(3) 0.342(3) 0.6467(14) 0.046(8) Uani 0.5 1 d . U P . .
C54 C -0.119(3) 0.495(3) 0.6640(16) 0.025(7) Uani 0.5 1 d . U P . .
C37 C -0.2246(16) 0.8138(14) 0.7780(9) 0.094(7) Uani 1 1 d . . . . .
H37 H -0.2981 0.8574 0.7499 0.112 Uiso 1 1 calc R U . . .
C56' C 0.025(2) 0.3467(18) 0.5789(10) 0.026(5) Uani 0.5 1 d . U P . .
O1 O -0.090(2) 0.4086(17) 0.6345(9) 0.053(5) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C23 2.047(13) . ?
Hg1 C1 2.070(12) . ?
Hg1 Pd1 3.0381(10) . ?
Pd1 C52 2.197(10) . ?
Pd1 C51 2.198(12) . ?
Pd1 P1 2.327(3) . ?
Pd1 P2 2.346(3) . ?
Fe2 C26 2.030(11) . ?
Fe2 C31 2.046(12) . ?
Fe2 C30 2.046(11) . ?
Fe2 C25 2.053(11) . ?
Fe2 C27 2.057(12) . ?
Fe2 C24 2.060(11) . ?
Fe2 C29 2.065(11) . ?
Fe2 C28 2.066(11) . ?
Fe2 C32 2.067(11) . ?
Fe2 C23 2.089(12) . ?
Fe1 C6 2.023(13) . ?
Fe1 C8 2.025(12) . ?
Fe1 C2 2.038(10) . ?
Fe1 C3 2.043(12) . ?
Fe1 C10 2.047(12) . ?
Fe1 C9 2.048(12) . ?
Fe1 C4 2.059(13) . ?
Fe1 C5 2.062(12) . ?
Fe1 C7 2.070(11) . ?
Fe1 C1 2.073(11) . ?
P1 C2 1.815(11) . ?
P1 C17 1.823(11) . ?
P1 C11 1.838(13) . ?
P2 C24 1.825(12) . ?
P2 C39 1.826(11) . ?
P2 C33 1.828(11) . ?
C51 C52 1.400(16) . ?
C51 C45 1.465(17) . ?
C51 H51A 0.9770 . ?
C23 C27 1.423(16) . ?
C23 C24 1.448(16) . ?
C3 C4 1.430(16) . ?
C3 C2 1.446(15) . ?
C3 H3 1.0000 . ?
C28 C32 1.414(16) . ?
C28 C29 1.427(16) . ?
C28 H28 1.0000 . ?
C45 C50 1.386(17) . ?
C45 C46 1.396(17) . ?
C29 C30 1.405(16) . ?
C29 H29 1.0000 . ?
C24 C25 1.448(16) . ?
C7 C8 1.409(16) . ?
C7 C6 1.414(16) . ?
C7 H7 1.0000 . ?
C59 C58 1.384(17) . ?
C59 C60 1.394(17) . ?
C59 H59 0.9500 . ?
C30 C31 1.440(16) . ?
C30 H30 1.0000 . ?
C33 C38 1.375(16) . ?
C33 C34 1.392(15) . ?
C16 C15 1.379(16) . ?
C16 C11 1.397(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(15) . ?
C17 C22 1.388(16) . ?
C1 C5 1.399(15) . ?
C1 C2 1.430(16) . ?
C52 C54' 1.38(3) . ?
C52 C54 1.62(3) . ?
C52 H52A 1.0102 . ?
C41 C42 1.352(17) . ?
C41 C40 1.373(16) . ?
C41 H41 0.9500 . ?
C58 C57 1.436(17) . ?
C58 H58 0.9500 . ?
C50 C49 1.375(17) . ?
C50 H50 0.9500 . ?
C27 C26 1.413(16) . ?
C27 H27 1.0000 . ?
C25 C26 1.412(15) . ?
C25 H25 1.0000 . ?
C34 C35 1.384(17) . ?
C34 H34 0.9500 . ?
C5 C4 1.421(16) . ?
C5 H5 1.0000 . ?
C32 C31 1.452(17) . ?
C32 H32 1.0000 . ?
C40 C39 1.374(15) . ?
C40 H40 0.9500 . ?
C11 C12 1.389(17) . ?
C57 C62 1.420(16) . ?
C57 C56 1.45(3) 2_566 ?
C4 H4 1.0000 . ?
C6 C10 1.396(17) . ?
C6 H6 1.0000 . ?
C10 C9 1.431(17) . ?
C10 H10 1.0000 . ?
C8 C9 1.404(17) . ?
C8 H8 1.0000 . ?
C44 C43 1.356(16) . ?
C44 C39 1.411(16) . ?
C44 H44 0.9500 . ?
C9 H9 1.0000 . ?
C26 H26 1.0000 . ?
C42 C43 1.408(17) . ?
C42 H42 0.9500 . ?
C60 C61 1.378(17) . ?
C60 H60 0.9500 . ?
C31 H31 1.0000 . ?
C62 C61 1.390(17) . ?
C62 C56' 1.46(2) . ?
C61 H61 0.9500 . ?
C18 C19 1.437(18) . ?
C18 H18 0.9500 . ?
C13 C14 1.329(19) . ?
C13 C12 1.369(17) . ?
C13 H13 0.9500 . ?
C19 C20 1.385(19) . ?
C19 H19 0.9500 . ?
C35 C36 1.388(19) . ?
C35 H35 0.9500 . ?
C15 C14 1.398(18) . ?
C15 H15 0.9500 . ?
C43 H43 0.9500 . ?
C21 C20 1.369(17) . ?
C21 C22 1.395(17) . ?
C21 H21 0.9500 . ?
C38 C37 1.382(17) . ?
C38 H38 0.9500 . ?
C22 H22 0.9500 . ?
C47 C48 1.32(2) . ?
C47 C46 1.40(2) . ?
C47 H47 0.9500 . ?
C46 H46 0.9500 . ?
C49 C48 1.396(19) . ?
C49 H49 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C48 H48 0.9500 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9500 . ?
O1' C55 0.71(3) . ?
O1' C54 0.80(3) . ?
O1' C54' 1.32(3) . ?
O1' O1 1.70(3) . ?
O1' C56 1.70(3) . ?
C56 C55 1.40(3) . ?
C56 C57 1.45(3) 2_566 ?
C55 C54 1.44(4) . ?
C55 C54' 1.97(4) . ?
C54' C54 0.54(4) . ?
C54' O1 1.08(3) . ?
C54' C55' 1.55(4) . ?
C55' O1 0.91(3) . ?
C55' C56' 1.39(3) . ?
C55' C54 1.92(4) . ?
C54 O1 1.24(3) . ?
C37 H37 0.9500 . ?
C56' O1 1.61(3) . ?

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
C23 Hg1 C1 175.6(4) . . ?
C23 Hg1 Pd1 91.7(3) . . ?
C1 Hg1 Pd1 88.9(3) . . ?
C52 Pd1 C51 37.2(4) . . ?
C52 Pd1 P1 133.0(4) . . ?
C51 Pd1 P1 97.9(3) . . ?
C52 Pd1 P2 100.4(4) . . ?
C51 Pd1 P2 133.8(3) . . ?
P1 Pd1 P2 126.57(11) . . ?
C52 Pd1 Hg1 107.1(3) . . ?
C51 Pd1 Hg1 122.9(3) . . ?
P1 Pd1 Hg1 85.02(8) . . ?
P2 Pd1 Hg1 77.77(8) . . ?
C26 Fe2 C31 105.8(5) . . ?
C26 Fe2 C30 130.2(5) . . ?
C31 Fe2 C30 41.2(5) . . ?
C26 Fe2 C25 40.5(4) . . ?
C31 Fe2 C25 114.1(5) . . ?
C30 Fe2 C25 108.9(5) . . ?
C26 Fe2 C27 40.4(4) . . ?
C31 Fe2 C27 127.6(5) . . ?
C30 Fe2 C27 167.6(5) . . ?
C25 Fe2 C27 68.7(5) . . ?
C26 Fe2 C24 67.4(5) . . ?
C31 Fe2 C24 149.6(5) . . ?
C30 Fe2 C24 119.4(5) . . ?
C25 Fe2 C24 41.2(4) . . ?
C27 Fe2 C24 67.4(4) . . ?
C26 Fe2 C29 169.8(5) . . ?
C31 Fe2 C29 68.0(5) . . ?
C30 Fe2 C29 40.0(5) . . ?
C25 Fe2 C29 133.4(5) . . ?
C27 Fe2 C29 149.7(5) . . ?
C24 Fe2 C29 113.5(5) . . ?
C26 Fe2 C28 146.2(5) . . ?
C31 Fe2 C28 67.9(5) . . ?
C30 Fe2 C28 67.9(5) . . ?
C25 Fe2 C28 173.2(5) . . ?
C27 Fe2 C28 115.7(5) . . ?
C24 Fe2 C28 134.4(5) . . ?
C29 Fe2 C28 40.4(5) . . ?
C26 Fe2 C32 113.0(5) . . ?
C31 Fe2 C32 41.3(5) . . ?
C30 Fe2 C32 69.3(5) . . ?
C25 Fe2 C32 145.5(5) . . ?
C27 Fe2 C32 105.4(5) . . ?
C24 Fe2 C32 169.1(5) . . ?
C29 Fe2 C32 68.3(5) . . ?
C28 Fe2 C32 40.0(4) . . ?
C26 Fe2 C23 68.2(5) . . ?
C31 Fe2 C23 166.5(5) . . ?
C30 Fe2 C23 151.7(5) . . ?
C25 Fe2 C23 69.8(5) . . ?
C27 Fe2 C23 40.1(4) . . ?
C24 Fe2 C23 40.8(5) . . ?
C29 Fe2 C23 119.6(5) . . ?
C28 Fe2 C23 109.9(5) . . ?
C32 Fe2 C23 128.4(5) . . ?
C6 Fe1 C8 67.8(5) . . ?
C6 Fe1 C2 123.9(5) . . ?
C8 Fe1 C2 124.5(5) . . ?
C6 Fe1 C3 161.2(5) . . ?
C8 Fe1 C3 108.8(5) . . ?
C2 Fe1 C3 41.5(4) . . ?
C6 Fe1 C10 40.1(5) . . ?
C8 Fe1 C10 68.3(5) . . ?
C2 Fe1 C10 158.4(5) . . ?
C3 Fe1 C10 157.6(5) . . ?
C6 Fe1 C9 67.8(5) . . ?
C8 Fe1 C9 40.3(5) . . ?
C2 Fe1 C9 159.8(5) . . ?
C3 Fe1 C9 122.4(5) . . ?
C10 Fe1 C9 40.9(5) . . ?
C6 Fe1 C4 156.6(5) . . ?
C8 Fe1 C4 124.1(6) . . ?
C2 Fe1 C4 68.7(5) . . ?
C3 Fe1 C4 40.8(4) . . ?
C10 Fe1 C4 121.1(5) . . ?
C9 Fe1 C4 107.1(5) . . ?
C6 Fe1 C5 121.6(5) . . ?
C8 Fe1 C5 159.2(5) . . ?
C2 Fe1 C5 68.0(5) . . ?
C3 Fe1 C5 68.4(5) . . ?
C10 Fe1 C5 106.1(5) . . ?
C9 Fe1 C5 122.5(5) . . ?
C4 Fe1 C5 40.3(5) . . ?
C6 Fe1 C7 40.4(4) . . ?
C8 Fe1 C7 40.2(5) . . ?
C2 Fe1 C7 109.3(5) . . ?
C3 Fe1 C7 125.1(5) . . ?
C10 Fe1 C7 68.0(5) . . ?
C9 Fe1 C7 67.8(5) . . ?
C4 Fe1 C7 160.9(5) . . ?
C5 Fe1 C7 158.1(5) . . ?
C6 Fe1 C1 107.9(5) . . ?
C8 Fe1 C1 160.4(5) . . ?
C2 Fe1 C1 40.7(4) . . ?
C3 Fe1 C1 68.7(5) . . ?
C10 Fe1 C1 121.7(5) . . ?
C9 Fe1 C1 157.7(5) . . ?
C4 Fe1 C1 67.6(5) . . ?
C5 Fe1 C1 39.6(4) . . ?
C7 Fe1 C1 124.2(5) . . ?
C2 P1 C17 109.2(5) . . ?
C2 P1 C11 99.1(6) . . ?
C17 P1 C11 97.7(5) . . ?
C2 P1 Pd1 112.2(4) . . ?
C17 P1 Pd1 120.7(4) . . ?
C11 P1 Pd1 115.0(4) . . ?
C24 P2 C39 105.6(5) . . ?
C24 P2 C33 103.9(5) . . ?
C39 P2 C33 101.8(5) . . ?
C24 P2 Pd1 115.2(4) . . ?
C39 P2 Pd1 121.6(4) . . ?
C33 P2 Pd1 106.7(4) . . ?
C52 C51 C45 121.6(11) . . ?
C52 C51 Pd1 71.4(6) . . ?
C45 C51 Pd1 108.7(8) . . ?
C52 C51 H51A 113.3 . . ?
C45 C51 H51A 117.3 . . ?
Pd1 C51 H51A 115.7 . . ?
C27 C23 C24 105.5(11) . . ?
C27 C23 Hg1 134.0(10) . . ?
C24 C23 Hg1 120.3(9) . . ?
C27 C23 Fe2 68.7(7) . . ?
C24 C23 Fe2 68.5(7) . . ?
Hg1 C23 Fe2 123.4(5) . . ?
C4 C3 C2 107.0(11) . . ?
C4 C3 Fe1 70.2(7) . . ?
C2 C3 Fe1 69.1(6) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Fe1 C3 H3 126.5 . . ?
C32 C28 C29 109.4(12) . . ?
C32 C28 Fe2 70.0(7) . . ?
C29 C28 Fe2 69.7(6) . . ?
C32 C28 H28 125.3 . . ?
C29 C28 H28 125.3 . . ?
Fe2 C28 H28 125.3 . . ?
C50 C45 C46 118.3(13) . . ?
C50 C45 C51 121.9(13) . . ?
C46 C45 C51 119.7(13) . . ?
C30 C29 C28 108.3(11) . . ?
C30 C29 Fe2 69.3(6) . . ?
C28 C29 Fe2 69.8(7) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Fe2 C29 H29 125.8 . . ?
C23 C24 C25 109.9(10) . . ?
C23 C24 P2 120.2(10) . . ?
C25 C24 P2 129.4(9) . . ?
C23 C24 Fe2 70.7(6) . . ?
C25 C24 Fe2 69.1(6) . . ?
P2 C24 Fe2 132.9(6) . . ?
C8 C7 C6 106.2(12) . . ?
C8 C7 Fe1 68.2(7) . . ?
C6 C7 Fe1 68.0(7) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
Fe1 C7 H7 126.9 . . ?
C58 C59 C60 120.3(13) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C29 C30 C31 107.9(11) . . ?
C29 C30 Fe2 70.7(7) . . ?
C31 C30 Fe2 69.4(7) . . ?
C29 C30 H30 126.1 . . ?
C31 C30 H30 126.1 . . ?
Fe2 C30 H30 126.1 . . ?
C38 C33 C34 116.7(12) . . ?
C38 C33 P2 123.0(10) . . ?
C34 C33 P2 119.1(9) . . ?
C15 C16 C11 121.5(12) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C18 C17 C22 119.1(12) . . ?
C18 C17 P1 121.9(9) . . ?
C22 C17 P1 118.2(10) . . ?
C5 C1 C2 108.2(11) . . ?
C5 C1 Hg1 127.2(10) . . ?
C2 C1 Hg1 124.4(8) . . ?
C5 C1 Fe1 69.8(7) . . ?
C2 C1 Fe1 68.3(6) . . ?
Hg1 C1 Fe1 122.5(6) . . ?
C54' C52 C51 114.1(17) . . ?
C54' C52 C54 18.3(16) . . ?
C51 C52 C54 131.5(16) . . ?
C54' C52 Pd1 98.8(13) . . ?
C51 C52 Pd1 71.5(7) . . ?
C54 C52 Pd1 108.2(12) . . ?
C54' C52 H52A 122.9 . . ?
C51 C52 H52A 118.1 . . ?
C54 C52 H52A 104.8 . . ?
Pd1 C52 H52A 118.2 . . ?
C42 C41 C40 120.7(12) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C1 C2 C3 107.7(10) . . ?
C1 C2 P1 124.6(9) . . ?
C3 C2 P1 126.6(9) . . ?
C1 C2 Fe1 70.9(6) . . ?
C3 C2 Fe1 69.4(6) . . ?
P1 C2 Fe1 134.4(6) . . ?
C59 C58 C57 120.7(12) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C49 C50 C45 121.8(14) . . ?
C49 C50 H50 119.1 . . ?
C45 C50 H50 119.1 . . ?
C26 C27 C23 109.0(11) . . ?
C26 C27 Fe2 68.7(6) . . ?
C23 C27 Fe2 71.2(7) . . ?
C26 C27 H27 125.5 . . ?
C23 C27 H27 125.5 . . ?
Fe2 C27 H27 125.5 . . ?
C26 C25 C24 105.1(10) . . ?
C26 C25 Fe2 68.9(6) . . ?
C24 C25 Fe2 69.7(6) . . ?
C26 C25 H25 127.4 . . ?
C24 C25 H25 127.4 . . ?
Fe2 C25 H25 127.4 . . ?
C35 C34 C33 121.3(13) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C1 C5 C4 109.1(12) . . ?
C1 C5 Fe1 70.6(7) . . ?
C4 C5 Fe1 69.7(7) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C28 C32 C31 106.5(12) . . ?
C28 C32 Fe2 70.0(7) . . ?
C31 C32 Fe2 68.6(6) . . ?
C28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
Fe2 C32 H32 126.7 . . ?
C41 C40 C39 121.4(13) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C12 C11 C16 116.5(12) . . ?
C12 C11 P1 123.8(11) . . ?
C16 C11 P1 119.6(10) . . ?
C62 C57 C58 118.0(12) . . ?
C62 C57 C56 122.8(15) . 2_566 ?
C58 C57 C56 118.6(14) . 2_566 ?
C5 C4 C3 108.0(11) . . ?
C5 C4 Fe1 69.9(7) . . ?
C3 C4 Fe1 69.0(7) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C10 C6 C7 110.0(12) . . ?
C10 C6 Fe1 70.9(8) . . ?
C7 C6 Fe1 71.6(7) . . ?
C10 C6 H6 125.0 . . ?
C7 C6 H6 125.0 . . ?
Fe1 C6 H6 125.0 . . ?
C6 C10 C9 106.9(12) . . ?
C6 C10 Fe1 69.0(7) . . ?
C9 C10 Fe1 69.6(7) . . ?
C6 C10 H10 126.6 . . ?
C9 C10 H10 126.6 . . ?
Fe1 C10 H10 126.6 . . ?
C9 C8 C7 109.4(13) . . ?
C9 C8 Fe1 70.7(7) . . ?
C7 C8 Fe1 71.6(7) . . ?
C9 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
Fe1 C8 H8 125.3 . . ?
C43 C44 C39 120.6(12) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C8 C9 C10 107.4(13) . . ?
C8 C9 Fe1 69.0(7) . . ?
C10 C9 Fe1 69.5(7) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 126.3 . . ?
C25 C26 C27 110.5(12) . . ?
C25 C26 Fe2 70.7(6) . . ?
C27 C26 Fe2 70.8(7) . . ?
C25 C26 H26 124.8 . . ?
C27 C26 H26 124.8 . . ?
Fe2 C26 H26 124.8 . . ?
C41 C42 C43 119.3(11) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C61 C60 C59 119.4(13) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C30 C31 C32 107.9(12) . . ?
C30 C31 Fe2 69.4(7) . . ?
C32 C31 Fe2 70.1(7) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
Fe2 C31 H31 126.0 . . ?
C61 C62 C57 119.0(12) . . ?
C61 C62 C56' 121.1(13) . . ?
C57 C62 C56' 119.8(14) . . ?
C40 C39 C44 117.8(11) . . ?
C40 C39 P2 119.7(10) . . ?
C44 C39 P2 122.5(9) . . ?
C60 C61 C62 122.6(12) . . ?
C60 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C17 C18 C19 118.9(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C13 C12 122.4(14) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C20 C19 C18 120.9(14) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C34 C35 C36 119.8(13) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C16 C15 C14 119.6(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C44 C43 C42 120.1(13) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C20 C21 C22 120.6(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C33 C38 C37 121.9(14) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C17 C22 C21 121.5(13) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C48 C47 C46 122.8(18) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C45 C46 C47 118.2(15) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C50 C49 C48 118.5(15) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C13 C12 C11 121.1(13) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C13 C14 C15 118.9(14) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C21 C20 C19 119.0(14) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C47 C48 C49 120.2(16) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C37 C36 C35 119.0(13) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C55 O1' C54 146(5) . . ?
C55 O1' C54' 149(4) . . ?
C54 O1' C54' 6(3) . . ?
C55 O1' O1 170(4) . . ?
C54 O1' O1 43(3) . . ?
C54' O1' O1 39.5(14) . . ?
C55 O1' C56 53(3) . . ?
C54 O1' C56 157(3) . . ?
C54' O1' C56 151.2(19) . . ?
O1 O1' C56 117.2(15) . . ?
C55 C56 C57 128(2) . 2_566 ?
C55 C56 O1' 24.0(12) . . ?
C57 C56 O1' 152.0(19) 2_566 . ?
O1' C55 C56 103(4) . . ?
O1' C55 C54 18(3) . . ?
C56 C55 C54 120(3) . . ?
O1' C55 C54' 20(2) . . ?
C56 C55 C54' 121(2) . . ?
C54 C55 C54' 3.7(18) . . ?
C54 C54' O1 94(6) . . ?
C54 C54' O1' 8(4) . . ?
O1 C54' O1' 89(2) . . ?
C54 C54' C52 108(6) . . ?
O1 C54' C52 152(3) . . ?
O1' C54' C52 115(3) . . ?
C54 C54' C55' 128(6) . . ?
O1 C54' C55' 35.2(18) . . ?
O1' C54' C55' 121(2) . . ?
C52 C54' C55' 124(2) . . ?
C54 C54' C55 10(5) . . ?
O1 C54' C55 100(2) . . ?
O1' C54' C55 10.9(13) . . ?
C52 C54' C55 105(2) . . ?
C55' C54' C55 131(2) . . ?
O1 C55' C56' 87(3) . . ?
O1 C55' C54' 43(2) . . ?
C56' C55' C54' 118(2) . . ?
O1 C55' C54 32(2) . . ?
C56' C55' C54 106(2) . . ?
C54' C55' C54 12.7(14) . . ?
C54' C54 O1' 166(8) . . ?
C54' C54 O1 60(5) . . ?
O1' C54 O1 111(4) . . ?
C54' C54 C55 166(7) . . ?
O1' C54 C55 16(2) . . ?
O1 C54 C55 127(3) . . ?
C54' C54 C52 54(5) . . ?
O1' C54 C52 137(4) . . ?
O1 C54 C52 112(3) . . ?
C55 C54 C52 121(2) . . ?
C54' C54 C55' 40(5) . . ?
O1' C54 C55' 129(3) . . ?
O1 C54 C55' 22.6(14) . . ?
C55 C54 C55' 144(2) . . ?
C52 C54 C55' 93(2) . . ?
C36 C37 C38 120.9(14) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C55' C56' C62 124(2) . . ?
C55' C56' O1 34.3(12) . . ?
C62 C56' O1 151.1(17) . . ?
C55' O1 C54' 102(3) . . ?
C55' O1 C54 126(3) . . ?
C54' O1 C54 25.4(19) . . ?
C55' O1 C56' 59(2) . . ?
C54' O1 C56' 137(2) . . ?
C54 O1 C56' 138(2) . . ?
C55' O1 O1' 145(3) . . ?
C54' O1 O1' 51.1(19) . . ?
C54 O1 O1' 26.0(15) . . ?
C56' O1 O1' 122.8(15) . . ?

_refine_diff_density_max         2.275
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.196


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/decane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_at03db
_database_code_depnum_ccdc_archive 'CCDC 2053821'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H50 Fe2 Hg O P2 Pd'
_chemical_formula_sum            'C61 H50 Fe2 Hg O P2 Pd'
_chemical_formula_weight         1279.64

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'
Fe Fe -1.1336 3.1974 '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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.56920(10)
_cell_length_b                   12.8337(2)
_cell_length_c                   20.1024(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9860(10)
_cell_angle_gamma                90
_cell_volume                     2467.26(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33085
_cell_measurement_theta_min      2.2010
_cell_measurement_theta_max      77.1520

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    13.909
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.829
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0731
-1 0 0 0.0963
0 -1 0 0.0056
0 1 0 0.0083
0 0 -13 0.0065
1 0 13 0.0056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 -0.0037 0.0126 0.0080 0.0058 0.1607
-0.9998 0.0037 -0.0126 -0.0080 -0.0058 -0.1607
-0.0023 -1.0006 -0.0026 -0.0014 -0.1201 0.0043
0.0023 1.0006 0.0026 0.0014 0.1201 -0.0043
-0.3815 -0.0598 -12.9855 0.9883 -0.0255 -0.1504
0.5255 0.0520 12.9529 -0.9845 0.0254 0.1734
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.714
_oxdiff_exptl_absorpt_empirical_full_max 1.773
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scan'
_diffrn_reflns_number            44271
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         77.844
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10288
_reflns_number_gt                10041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'

_computing_structure_solution    
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
All H atoms were placed in idealised positions and refined using a riding
model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom.
Ordered methyl groups were treated as rigid bodies and allowed to
rotate around the E-CH3 bond.

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+2.2559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10288
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.04661(3) 0.48153(2) 0.73450(2) 0.02554(10) Uani 1 1 d . . . . .
Pd1 Pd 0.64281(6) 0.43794(4) 0.72263(3) 0.02365(13) Uani 1 1 d . . . . .
Fe1 Fe 0.99124(15) 0.35552(11) 0.89012(7) 0.0304(3) Uani 1 1 d . . . . .
Fe2 Fe 0.94711(13) 0.59493(10) 0.58137(6) 0.0242(2) Uani 1 1 d . . . . .
P1 P 0.7314(2) 0.52056(17) 0.82053(10) 0.0261(4) Uani 1 1 d . . . . .
P2 P 0.7711(2) 0.37490(15) 0.63273(10) 0.0230(4) Uani 1 1 d . . . . .
O1 O 0.4104(6) 0.5952(5) 0.6659(3) 0.0284(12) Uani 1 1 d . . . . .
C1 C 1.0288(8) 0.4888(9) 0.8360(4) 0.0284(15) Uani 1 1 d . . . . .
C2 C 0.8963(8) 0.4923(7) 0.8661(4) 0.0252(15) Uani 1 1 d . . . . .
C3 C 0.9166(8) 0.4860(8) 0.9365(4) 0.0305(15) Uani 1 1 d . . . . .
H3 H 0.845738 0.488943 0.968444 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0624(9) 0.4745(9) 0.9502(4) 0.0329(16) Uani 1 1 d . . . . .
H4 H 1.106400 0.466746 0.992998 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1310(8) 0.4765(9) 0.8887(4) 0.0338(16) Uani 1 1 d . . . . .
H5 H 1.229014 0.470663 0.883546 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0287(15) 0.2316(8) 0.8289(5) 0.051(3) Uani 1 1 d . . . . .
H6 H 1.063524 0.234384 0.785238 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8877(14) 0.2330(9) 0.8453(6) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.810666 0.238116 0.814316 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8780(13) 0.2256(8) 0.9147(6) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.794437 0.224798 0.938874 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0176(15) 0.2197(9) 0.9423(6) 0.054(3) Uani 1 1 d . . . . .
H9 H 1.043466 0.213206 0.988144 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1105(13) 0.2252(9) 0.8889(6) 0.050(3) Uani 1 1 d . . . . .
H10 H 1.209742 0.224681 0.892717 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6121(8) 0.4945(8) 0.8884(4) 0.0313(18) Uani 1 1 d . . . . .
C12 C 0.5583(10) 0.5716(9) 0.9294(5) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.578732 0.642820 0.921268 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4742(12) 0.5442(11) 0.9826(6) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.439131 0.596657 1.010922 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4426(11) 0.4411(11) 0.9937(5) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.387437 0.422631 1.030276 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4901(11) 0.3647(10) 0.9524(5) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.464582 0.294154 0.959497 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5760(10) 0.3904(9) 0.9000(5) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.610113 0.337036 0.872075 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7392(9) 0.6636(7) 0.8194(4) 0.0290(16) Uani 1 1 d . . . . .
C18 C 0.6566(9) 0.7191(6) 0.7741(4) 0.0297(17) Uani 1 1 d . . . . .
H18 H 0.601327 0.682276 0.741748 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6525(10) 0.8266(8) 0.7746(5) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.592876 0.862521 0.743540 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7348(13) 0.8823(9) 0.8201(6) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.733099 0.956317 0.820255 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8196(13) 0.8281(9) 0.8652(6) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.875897 0.865560 0.896894 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8237(11) 0.7214(8) 0.8650(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.884128 0.685962 0.895945 0.048 Uiso 1 1 calc R U . . .
C23 C 1.0424(8) 0.4751(9) 0.6326(3) 0.0291(15) Uani 1 1 d . . . . .
C24 C 0.9190(8) 0.4397(6) 0.5966(4) 0.0229(14) Uani 1 1 d . . . . .
C25 C 0.9387(8) 0.4614(6) 0.5268(4) 0.0269(16) Uani 1 1 d . . . . .
H25 H 0.873527 0.446544 0.491332 0.032 Uiso 1 1 calc R U . . .
C26 C 1.0701(9) 0.5082(7) 0.5204(4) 0.0294(18) Uani 1 1 d . . . . .
H26 H 1.109234 0.530643 0.480067 0.035 Uiso 1 1 calc R U . . .
C27 C 1.1355(8) 0.5161(7) 0.5862(4) 0.0280(16) Uani 1 1 d . . . . .
H27 H 1.225612 0.544146 0.596464 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9017(11) 0.7101(7) 0.6480(4) 0.0333(19) Uani 1 1 d . . . . .
H28 H 0.922670 0.708424 0.694561 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7781(10) 0.6733(7) 0.6161(5) 0.0338(18) Uani 1 1 d . . . . .
H29 H 0.701436 0.642459 0.637602 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7869(12) 0.6900(8) 0.5462(5) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.717227 0.673415 0.513016 0.048 Uiso 1 1 calc R U . . .
C31 C 0.9211(12) 0.7367(6) 0.5352(5) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.956714 0.755031 0.493290 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9906(11) 0.7506(7) 0.5981(5) 0.039(2) Uani 1 1 d . . . . .
H32 H 1.080131 0.781248 0.605758 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8376(8) 0.2417(7) 0.6456(4) 0.0259(16) Uani 1 1 d . . . . .
C34 C 0.7420(10) 0.1640(8) 0.6628(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.647048 0.182296 0.668544 0.054 Uiso 1 1 calc R U . . .
C35 C 0.7826(10) 0.0620(8) 0.6713(6) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.714817 0.010775 0.681364 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9192(11) 0.0332(8) 0.6657(5) 0.0383(19) Uani 1 1 d . . . . .
H36 H 0.947296 -0.037361 0.671378 0.046 Uiso 1 1 calc R U . . .
C37 C 1.0156(10) 0.1101(9) 0.6513(6) 0.042(2) Uani 1 1 d . . . . .
H37 H 1.111438 0.091967 0.648411 0.051 Uiso 1 1 calc R U . . .
C38 C 0.9755(9) 0.2126(7) 0.6410(5) 0.0319(17) Uani 1 1 d . . . . .
H38 H 1.043701 0.263402 0.630657 0.038 Uiso 1 1 calc R U . . .
C39 C 0.6596(8) 0.3621(6) 0.5568(4) 0.0227(14) Uani 1 1 d . . . . .
C40 C 0.5642(8) 0.4425(7) 0.5422(4) 0.0264(15) Uani 1 1 d . . . . .
H40 H 0.557510 0.500106 0.571584 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4793(9) 0.4379(8) 0.4847(5) 0.0349(18) Uani 1 1 d . . . . .
H41 H 0.414624 0.492379 0.474779 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4890(10) 0.3535(9) 0.4417(5) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.430447 0.350482 0.402585 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5842(10) 0.2734(8) 0.4555(5) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.591473 0.216381 0.425627 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6682(9) 0.2775(7) 0.5132(5) 0.0319(17) Uani 1 1 d . . . . .
H44 H 0.731884 0.222412 0.523193 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4151(9) 0.2677(6) 0.6910(5) 0.0291(17) Uani 1 1 d . . . . .
C46 C 0.4247(10) 0.2108(8) 0.7512(5) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.438703 0.246476 0.792273 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4136(11) 0.1032(8) 0.7504(6) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.420642 0.065991 0.791274 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3928(11) 0.0493(9) 0.6921(6) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.388357 -0.024682 0.692284 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3783(10) 0.1034(8) 0.6331(6) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.360979 0.066243 0.592810 0.048 Uiso 1 1 calc R U . . .
C50 C 0.3884(10) 0.2111(8) 0.6314(5) 0.0359(19) Uani 1 1 d . . . . .
H50 H 0.377439 0.247024 0.590165 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4352(9) 0.3808(7) 0.6858(4) 0.0283(17) Uani 1 1 d . . . . .
H51 H 0.404667 0.410324 0.641586 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4192(8) 0.4499(7) 0.7390(4) 0.0264(16) Uani 1 1 d . . . . .
H52 H 0.383067 0.421825 0.781472 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3891(8) 0.5609(7) 0.7217(4) 0.0253(15) Uani 1 1 d . . . . .
C54 C 0.3383(9) 0.6278(7) 0.7749(4) 0.0304(17) Uani 1 1 d . . . . .
H54 H 0.346931 0.606007 0.820043 0.036 Uiso 1 1 calc R U . . .
C55 C 0.2798(9) 0.7196(7) 0.7595(5) 0.0313(17) Uani 1 1 d . . . . .
H55 H 0.270219 0.735973 0.713438 0.038 Uiso 1 1 calc R U . . .
C56 C 0.2295(10) 0.7969(7) 0.8053(5) 0.0332(18) Uani 1 1 d . . . . .
C57 C 0.1633(10) 0.8863(7) 0.7797(5) 0.0358(19) Uani 1 1 d . . . . .
H57 H 0.147465 0.892805 0.732942 0.043 Uiso 1 1 calc R U . . .
C58 C 0.1211(11) 0.9644(8) 0.8206(5) 0.042(2) Uani 1 1 d . . . . .
H58 H 0.076699 1.024530 0.802253 0.050 Uiso 1 1 calc R U . . .
C59 C 0.1431(12) 0.9559(9) 0.8894(5) 0.047(3) Uani 1 1 d . . . . .
H59 H 0.115938 1.010568 0.918096 0.057 Uiso 1 1 calc R U . . .
C60 C 0.2054(15) 0.8664(10) 0.9150(5) 0.053(3) Uani 1 1 d . . . . .
H60 H 0.219016 0.859295 0.961829 0.063 Uiso 1 1 calc R U . . .
C61 C 0.2475(13) 0.7881(10) 0.8743(5) 0.048(3) Uani 1 1 d . . . . .
H61 H 0.289312 0.727224 0.893070 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C23 2.050(7) . ?
Hg1 C1 2.055(7) . ?
Pd1 C52 2.181(8) . ?
Pd1 C51 2.220(9) . ?
Pd1 P2 2.362(2) . ?
Pd1 P1 2.366(2) . ?
Fe1 C10 2.026(10) . ?
Fe1 C2 2.027(9) . ?
Fe1 C9 2.045(10) . ?
Fe1 C4 2.048(10) . ?
Fe1 C5 2.050(10) . ?
Fe1 C6 2.051(11) . ?
Fe1 C7 2.051(11) . ?
Fe1 C3 2.057(10) . ?
Fe1 C8 2.058(11) . ?
Fe1 C1 2.065(10) . ?
Fe2 C25 2.035(8) . ?
Fe2 C24 2.035(8) . ?
Fe2 C23 2.047(10) . ?
Fe2 C29 2.048(9) . ?
Fe2 C28 2.052(9) . ?
Fe2 C31 2.054(8) . ?
Fe2 C26 2.056(8) . ?
Fe2 C30 2.065(10) . ?
Fe2 C32 2.066(9) . ?
Fe2 C27 2.067(8) . ?
P1 C2 1.833(8) . ?
P1 C17 1.837(9) . ?
P1 C11 1.840(8) . ?
P2 C24 1.815(8) . ?
P2 C33 1.839(9) . ?
P2 C39 1.840(8) . ?
O1 C53 1.228(11) . ?
C1 C2 1.425(10) . ?
C1 C5 1.426(11) . ?
C2 C3 1.425(10) . ?
C3 C4 1.421(11) . ?
C4 C5 1.419(11) . ?
C6 C7 1.401(19) . ?
C6 C10 1.417(18) . ?
C7 C8 1.406(17) . ?
C8 C9 1.430(19) . ?
C9 C10 1.419(19) . ?
C11 C12 1.396(14) . ?
C11 C16 1.402(14) . ?
C12 C13 1.407(14) . ?
C13 C14 1.377(19) . ?
C14 C15 1.371(19) . ?
C15 C16 1.399(14) . ?
C17 C18 1.383(13) . ?
C17 C22 1.412(13) . ?
C18 C19 1.380(13) . ?
C19 C20 1.385(16) . ?
C20 C21 1.384(17) . ?
C21 C22 1.370(16) . ?
C23 C27 1.413(11) . ?
C23 C24 1.437(11) . ?
C24 C25 1.449(10) . ?
C25 C26 1.404(11) . ?
C26 C27 1.447(12) . ?
C28 C29 1.408(14) . ?
C28 C32 1.436(12) . ?
C29 C30 1.428(14) . ?
C30 C31 1.441(16) . ?
C31 C32 1.419(16) . ?
C33 C38 1.378(12) . ?
C33 C34 1.405(12) . ?
C34 C35 1.375(14) . ?
C35 C36 1.366(14) . ?
C36 C37 1.389(16) . ?
C37 C38 1.384(14) . ?
C39 C44 1.399(11) . ?
C39 C40 1.402(12) . ?
C40 C41 1.391(12) . ?
C41 C42 1.390(15) . ?
C42 C43 1.396(15) . ?
C43 C44 1.390(14) . ?
C45 C46 1.414(14) . ?
C45 C50 1.417(13) . ?
C45 C51 1.468(12) . ?
C46 C47 1.385(15) . ?
C47 C48 1.371(17) . ?
C48 C49 1.377(16) . ?
C49 C50 1.386(14) . ?
C51 C52 1.402(12) . ?
C52 C53 1.492(12) . ?
C53 C54 1.468(11) . ?
C54 C55 1.337(13) . ?
C55 C56 1.448(13) . ?
C56 C61 1.396(14) . ?
C56 C57 1.401(13) . ?
C57 C58 1.367(13) . ?
C58 C59 1.395(14) . ?
C59 C60 1.386(15) . ?
C60 C61 1.365(15) . ?

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
C23 Hg1 C1 174.1(3) . . ?
C52 Pd1 C51 37.1(3) . . ?
C52 Pd1 P2 132.7(2) . . ?
C51 Pd1 P2 96.6(2) . . ?
C52 Pd1 P1 99.7(2) . . ?
C51 Pd1 P1 135.7(2) . . ?
P2 Pd1 P1 127.53(7) . . ?
C10 Fe1 C2 163.8(4) . . ?
C10 Fe1 C9 40.8(5) . . ?
C2 Fe1 C9 155.0(5) . . ?
C10 Fe1 C4 116.5(5) . . ?
C2 Fe1 C4 68.4(3) . . ?
C9 Fe1 C4 107.5(4) . . ?
C10 Fe1 C5 104.9(5) . . ?
C2 Fe1 C5 68.2(4) . . ?
C9 Fe1 C5 125.7(5) . . ?
C4 Fe1 C5 40.5(3) . . ?
C10 Fe1 C6 40.7(5) . . ?
C2 Fe1 C6 128.0(4) . . ?
C9 Fe1 C6 68.0(5) . . ?
C4 Fe1 C6 150.5(5) . . ?
C5 Fe1 C6 116.8(5) . . ?
C10 Fe1 C7 68.0(5) . . ?
C2 Fe1 C7 110.7(4) . . ?
C9 Fe1 C7 67.7(5) . . ?
C4 Fe1 C7 167.5(5) . . ?
C5 Fe1 C7 151.7(4) . . ?
C6 Fe1 C7 39.9(5) . . ?
C10 Fe1 C3 151.9(4) . . ?
C2 Fe1 C3 40.8(3) . . ?
C9 Fe1 C3 120.0(4) . . ?
C4 Fe1 C3 40.5(3) . . ?
C5 Fe1 C3 68.1(4) . . ?
C6 Fe1 C3 167.0(4) . . ?
C7 Fe1 C3 130.8(4) . . ?
C10 Fe1 C8 68.6(5) . . ?
C2 Fe1 C8 121.6(4) . . ?
C9 Fe1 C8 40.8(5) . . ?
C4 Fe1 C8 129.0(4) . . ?
C5 Fe1 C8 165.0(4) . . ?
C6 Fe1 C8 67.7(5) . . ?
C7 Fe1 C8 40.0(5) . . ?
C3 Fe1 C8 110.9(4) . . ?
C10 Fe1 C1 124.7(4) . . ?
C2 Fe1 C1 40.7(3) . . ?
C9 Fe1 C1 162.8(5) . . ?
C4 Fe1 C1 68.5(4) . . ?
C5 Fe1 C1 40.5(3) . . ?
C6 Fe1 C1 106.8(4) . . ?
C7 Fe1 C1 119.6(4) . . ?
C3 Fe1 C1 68.6(4) . . ?
C8 Fe1 C1 154.2(4) . . ?
C25 Fe2 C24 41.7(3) . . ?
C25 Fe2 C23 69.3(3) . . ?
C24 Fe2 C23 41.2(3) . . ?
C25 Fe2 C29 125.5(4) . . ?
C24 Fe2 C29 108.6(3) . . ?
C23 Fe2 C29 122.7(3) . . ?
C25 Fe2 C28 162.4(3) . . ?
C24 Fe2 C28 125.1(3) . . ?
C23 Fe2 C28 108.3(4) . . ?
C29 Fe2 C28 40.2(4) . . ?
C25 Fe2 C31 120.1(4) . . ?
C24 Fe2 C31 157.0(4) . . ?
C23 Fe2 C31 159.7(4) . . ?
C29 Fe2 C31 68.5(4) . . ?
C28 Fe2 C31 68.4(4) . . ?
C25 Fe2 C26 40.1(3) . . ?
C24 Fe2 C26 68.9(3) . . ?
C23 Fe2 C26 68.8(3) . . ?
C29 Fe2 C26 160.8(4) . . ?
C28 Fe2 C26 156.6(4) . . ?
C31 Fe2 C26 105.9(4) . . ?
C25 Fe2 C30 107.3(4) . . ?
C24 Fe2 C30 122.0(4) . . ?
C23 Fe2 C30 158.2(4) . . ?
C29 Fe2 C30 40.6(4) . . ?
C28 Fe2 C30 68.1(4) . . ?
C31 Fe2 C30 41.0(4) . . ?
C26 Fe2 C30 123.3(4) . . ?
C25 Fe2 C32 155.0(4) . . ?
C24 Fe2 C32 161.7(4) . . ?
C23 Fe2 C32 124.1(4) . . ?
C29 Fe2 C32 68.1(4) . . ?
C28 Fe2 C32 40.8(4) . . ?
C31 Fe2 C32 40.3(4) . . ?
C26 Fe2 C32 120.3(4) . . ?
C30 Fe2 C32 68.1(4) . . ?
C25 Fe2 C27 68.4(3) . . ?
C24 Fe2 C27 68.5(3) . . ?
C23 Fe2 C27 40.2(3) . . ?
C29 Fe2 C27 157.3(4) . . ?
C28 Fe2 C27 121.7(4) . . ?
C31 Fe2 C27 123.1(4) . . ?
C26 Fe2 C27 41.1(3) . . ?
C30 Fe2 C27 160.3(4) . . ?
C32 Fe2 C27 107.1(4) . . ?
C2 P1 C17 99.7(4) . . ?
C2 P1 C11 98.0(4) . . ?
C17 P1 C11 102.5(4) . . ?
C2 P1 Pd1 127.2(3) . . ?
C17 P1 Pd1 116.8(3) . . ?
C11 P1 Pd1 108.8(3) . . ?
C24 P2 C33 102.2(4) . . ?
C24 P2 C39 98.4(3) . . ?
C33 P2 C39 102.8(4) . . ?
C24 P2 Pd1 125.6(3) . . ?
C33 P2 Pd1 113.4(3) . . ?
C39 P2 Pd1 111.3(2) . . ?
C2 C1 C5 106.6(6) . . ?
C2 C1 Hg1 121.9(5) . . ?
C5 C1 Hg1 130.9(6) . . ?
C2 C1 Fe1 68.2(5) . . ?
C5 C1 Fe1 69.2(6) . . ?
Hg1 C1 Fe1 120.5(5) . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 P1 123.9(6) . . ?
C3 C2 P1 126.4(6) . . ?
C1 C2 Fe1 71.1(5) . . ?
C3 C2 Fe1 70.7(5) . . ?
P1 C2 Fe1 131.4(5) . . ?
C4 C3 C2 107.3(7) . . ?
C4 C3 Fe1 69.4(6) . . ?
C2 C3 Fe1 68.5(5) . . ?
C5 C4 C3 108.1(7) . . ?
C5 C4 Fe1 69.8(6) . . ?
C3 C4 Fe1 70.1(6) . . ?
C4 C5 C1 108.8(7) . . ?
C4 C5 Fe1 69.7(6) . . ?
C1 C5 Fe1 70.3(6) . . ?
C7 C6 C10 108.0(10) . . ?
C7 C6 Fe1 70.0(6) . . ?
C10 C6 Fe1 68.7(6) . . ?
C6 C7 C8 109.2(11) . . ?
C6 C7 Fe1 70.0(7) . . ?
C8 C7 Fe1 70.2(6) . . ?
C7 C8 C9 107.2(11) . . ?
C7 C8 Fe1 69.7(6) . . ?
C9 C8 Fe1 69.1(6) . . ?
C10 C9 C8 107.8(10) . . ?
C10 C9 Fe1 68.9(6) . . ?
C8 C9 Fe1 70.1(6) . . ?
C6 C10 C9 107.7(11) . . ?
C6 C10 Fe1 70.6(6) . . ?
C9 C10 Fe1 70.4(6) . . ?
C12 C11 C16 118.7(8) . . ?
C12 C11 P1 124.0(8) . . ?
C16 C11 P1 117.3(7) . . ?
C11 C12 C13 120.2(11) . . ?
C14 C13 C12 119.9(11) . . ?
C15 C14 C13 120.7(10) . . ?
C14 C15 C16 120.2(12) . . ?
C15 C16 C11 120.2(10) . . ?
C18 C17 C22 117.3(8) . . ?
C18 C17 P1 120.0(6) . . ?
C22 C17 P1 122.7(7) . . ?
C19 C18 C17 121.8(9) . . ?
C18 C19 C20 120.3(10) . . ?
C21 C20 C19 118.7(10) . . ?
C22 C21 C20 121.1(10) . . ?
C21 C22 C17 120.8(10) . . ?
C27 C23 C24 108.2(7) . . ?
C27 C23 Fe2 70.6(5) . . ?
C24 C23 Fe2 68.9(5) . . ?
C27 C23 Hg1 130.8(7) . . ?
C24 C23 Hg1 120.2(5) . . ?
Fe2 C23 Hg1 117.7(5) . . ?
C23 C24 C25 107.1(6) . . ?
C23 C24 P2 125.6(6) . . ?
C25 C24 P2 127.2(6) . . ?
C23 C24 Fe2 69.8(5) . . ?
C25 C24 Fe2 69.1(4) . . ?
P2 C24 Fe2 128.1(4) . . ?
C26 C25 C24 108.5(7) . . ?
C26 C25 Fe2 70.7(5) . . ?
C24 C25 Fe2 69.2(4) . . ?
C25 C26 C27 107.9(7) . . ?
C25 C26 Fe2 69.1(4) . . ?
C27 C26 Fe2 69.9(5) . . ?
C23 C27 C26 108.3(7) . . ?
C23 C27 Fe2 69.2(5) . . ?
C26 C27 Fe2 69.1(5) . . ?
C29 C28 C32 108.2(8) . . ?
C29 C28 Fe2 69.8(5) . . ?
C32 C28 Fe2 70.1(5) . . ?
C28 C29 C30 108.7(8) . . ?
C28 C29 Fe2 70.1(5) . . ?
C30 C29 Fe2 70.3(5) . . ?
C29 C30 C31 107.2(9) . . ?
C29 C30 Fe2 69.0(5) . . ?
C31 C30 Fe2 69.1(6) . . ?
C32 C31 C30 108.0(8) . . ?
C32 C31 Fe2 70.3(5) . . ?
C30 C31 Fe2 70.0(5) . . ?
C31 C32 C28 107.8(9) . . ?
C31 C32 Fe2 69.4(5) . . ?
C28 C32 Fe2 69.1(5) . . ?
C38 C33 C34 117.2(8) . . ?
C38 C33 P2 124.8(7) . . ?
C34 C33 P2 118.0(6) . . ?
C35 C34 C33 121.6(9) . . ?
C36 C35 C34 120.9(10) . . ?
C35 C36 C37 118.0(9) . . ?
C38 C37 C36 121.6(9) . . ?
C33 C38 C37 120.6(9) . . ?
C44 C39 C40 119.5(8) . . ?
C44 C39 P2 122.9(7) . . ?
C40 C39 P2 117.5(6) . . ?
C41 C40 C39 120.0(8) . . ?
C42 C41 C40 120.0(9) . . ?
C41 C42 C43 120.5(8) . . ?
C44 C43 C42 119.5(9) . . ?
C43 C44 C39 120.5(9) . . ?
C46 C45 C50 117.6(9) . . ?
C46 C45 C51 124.5(9) . . ?
C50 C45 C51 117.8(8) . . ?
C47 C46 C45 120.2(10) . . ?
C48 C47 C46 121.4(11) . . ?
C47 C48 C49 119.3(10) . . ?
C48 C49 C50 121.4(10) . . ?
C49 C50 C45 120.0(10) . . ?
C52 C51 C45 123.6(8) . . ?
C52 C51 Pd1 69.9(5) . . ?
C45 C51 Pd1 114.9(6) . . ?
C51 C52 C53 116.9(7) . . ?
C51 C52 Pd1 73.0(5) . . ?
C53 C52 Pd1 102.4(5) . . ?
O1 C53 C54 121.7(8) . . ?
O1 C53 C52 121.2(8) . . ?
C54 C53 C52 117.1(7) . . ?
C55 C54 C53 119.5(8) . . ?
C54 C55 C56 127.0(9) . . ?
C61 C56 C57 118.1(9) . . ?
C61 C56 C55 123.0(9) . . ?
C57 C56 C55 118.8(8) . . ?
C58 C57 C56 121.2(9) . . ?
C57 C58 C59 120.2(9) . . ?
C60 C59 C58 118.7(9) . . ?
C61 C60 C59 121.3(10) . . ?
C60 C61 C56 120.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.0(12) . . . . ?
Hg1 C1 C2 C3 174.0(7) . . . . ?
Fe1 C1 C2 C3 60.7(7) . . . . ?
C5 C1 C2 P1 173.5(8) . . . . ?
Hg1 C1 C2 P1 -14.5(12) . . . . ?
Fe1 C1 C2 P1 -127.7(7) . . . . ?
C5 C1 C2 Fe1 -58.7(8) . . . . ?
Hg1 C1 C2 Fe1 113.2(7) . . . . ?
C17 P1 C2 C1 -82.7(9) . . . . ?
C11 P1 C2 C1 173.1(8) . . . . ?
Pd1 P1 C2 C1 52.1(9) . . . . ?
C17 P1 C2 C3 87.4(9) . . . . ?
C11 P1 C2 C3 -16.8(9) . . . . ?
Pd1 P1 C2 C3 -137.8(8) . . . . ?
C17 P1 C2 Fe1 -176.7(5) . . . . ?
C11 P1 C2 Fe1 79.0(6) . . . . ?
Pd1 P1 C2 Fe1 -41.9(6) . . . . ?
C1 C2 C3 C4 -2.2(12) . . . . ?
P1 C2 C3 C4 -173.5(8) . . . . ?
Fe1 C2 C3 C4 58.8(8) . . . . ?
C1 C2 C3 Fe1 -61.0(7) . . . . ?
P1 C2 C3 Fe1 127.8(7) . . . . ?
C2 C3 C4 C5 1.5(13) . . . . ?
Fe1 C3 C4 C5 59.7(8) . . . . ?
C2 C3 C4 Fe1 -58.2(7) . . . . ?
C3 C4 C5 C1 -0.3(13) . . . . ?
Fe1 C4 C5 C1 59.6(8) . . . . ?
C3 C4 C5 Fe1 -59.9(8) . . . . ?
C2 C1 C5 C4 -1.0(13) . . . . ?
Hg1 C1 C5 C4 -172.0(8) . . . . ?
Fe1 C1 C5 C4 -59.2(8) . . . . ?
C2 C1 C5 Fe1 58.1(7) . . . . ?
Hg1 C1 C5 Fe1 -112.9(9) . . . . ?
C10 C6 C7 C8 -1.1(13) . . . . ?
Fe1 C6 C7 C8 -59.5(8) . . . . ?
C10 C6 C7 Fe1 58.4(8) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
Fe1 C7 C8 C9 -59.2(8) . . . . ?
C6 C7 C8 Fe1 59.3(8) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
Fe1 C8 C9 C10 -58.7(8) . . . . ?
C7 C8 C9 Fe1 59.6(8) . . . . ?
C7 C6 C10 C9 1.6(13) . . . . ?
Fe1 C6 C10 C9 60.9(8) . . . . ?
C7 C6 C10 Fe1 -59.2(8) . . . . ?
C8 C9 C10 C6 -1.6(13) . . . . ?
Fe1 C9 C10 C6 -61.0(8) . . . . ?
C8 C9 C10 Fe1 59.5(8) . . . . ?
C2 P1 C11 C12 96.7(8) . . . . ?
C17 P1 C11 C12 -5.2(9) . . . . ?
Pd1 P1 C11 C12 -129.5(7) . . . . ?
C2 P1 C11 C16 -82.0(8) . . . . ?
C17 P1 C11 C16 176.1(7) . . . . ?
Pd1 P1 C11 C16 51.8(7) . . . . ?
C16 C11 C12 C13 2.4(14) . . . . ?
P1 C11 C12 C13 -176.3(8) . . . . ?
C11 C12 C13 C14 -1.1(17) . . . . ?
C12 C13 C14 C15 -1.4(18) . . . . ?
C13 C14 C15 C16 2.5(17) . . . . ?
C14 C15 C16 C11 -1.2(15) . . . . ?
C12 C11 C16 C15 -1.2(14) . . . . ?
P1 C11 C16 C15 177.6(7) . . . . ?
C2 P1 C17 C18 161.4(7) . . . . ?
C11 P1 C17 C18 -98.1(7) . . . . ?
Pd1 P1 C17 C18 20.7(8) . . . . ?
C2 P1 C17 C22 -20.8(8) . . . . ?
C11 P1 C17 C22 79.7(8) . . . . ?
Pd1 P1 C17 C22 -161.5(7) . . . . ?
C22 C17 C18 C19 -2.3(13) . . . . ?
P1 C17 C18 C19 175.6(7) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 C21 -0.7(16) . . . . ?
C19 C20 C21 C22 0.5(18) . . . . ?
C20 C21 C22 C17 -1.3(18) . . . . ?
C18 C17 C22 C21 2.1(15) . . . . ?
P1 C17 C22 C21 -175.8(9) . . . . ?
C27 C23 C24 C25 -0.7(10) . . . . ?
Fe2 C23 C24 C25 59.3(6) . . . . ?
Hg1 C23 C24 C25 170.0(6) . . . . ?
C27 C23 C24 P2 176.9(7) . . . . ?
Fe2 C23 C24 P2 -123.1(7) . . . . ?
Hg1 C23 C24 P2 -12.4(12) . . . . ?
C27 C23 C24 Fe2 -60.0(7) . . . . ?
Hg1 C23 C24 Fe2 110.7(7) . . . . ?
C33 P2 C24 C23 -77.3(9) . . . . ?
C39 P2 C24 C23 177.5(8) . . . . ?
Pd1 P2 C24 C23 53.5(9) . . . . ?
C33 P2 C24 C25 99.7(8) . . . . ?
C39 P2 C24 C25 -5.4(8) . . . . ?
Pd1 P2 C24 C25 -129.4(6) . . . . ?
C33 P2 C24 Fe2 -168.6(5) . . . . ?
C39 P2 C24 Fe2 86.2(5) . . . . ?
Pd1 P2 C24 Fe2 -37.8(6) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
P2 C24 C25 C26 -177.3(6) . . . . ?
Fe2 C24 C25 C26 60.0(6) . . . . ?
C23 C24 C25 Fe2 -59.8(6) . . . . ?
P2 C24 C25 Fe2 122.7(7) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
Fe2 C25 C26 C27 59.3(6) . . . . ?
C24 C25 C26 Fe2 -59.0(6) . . . . ?
C24 C23 C27 C26 0.8(11) . . . . ?
Fe2 C23 C27 C26 -58.1(6) . . . . ?
Hg1 C23 C27 C26 -168.5(7) . . . . ?
C24 C23 C27 Fe2 58.9(6) . . . . ?
Hg1 C23 C27 Fe2 -110.4(9) . . . . ?
C25 C26 C27 C23 -0.7(10) . . . . ?
Fe2 C26 C27 C23 58.2(7) . . . . ?
C25 C26 C27 Fe2 -58.8(6) . . . . ?
C32 C28 C29 C30 -0.1(10) . . . . ?
Fe2 C28 C29 C30 -59.9(6) . . . . ?
C32 C28 C29 Fe2 59.8(6) . . . . ?
C28 C29 C30 C31 1.0(10) . . . . ?
Fe2 C29 C30 C31 -58.7(6) . . . . ?
C28 C29 C30 Fe2 59.8(6) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
Fe2 C30 C31 C32 -60.3(6) . . . . ?
C29 C30 C31 Fe2 58.7(6) . . . . ?
C30 C31 C32 C28 1.5(10) . . . . ?
Fe2 C31 C32 C28 -58.5(7) . . . . ?
C30 C31 C32 Fe2 60.1(6) . . . . ?
C29 C28 C32 C31 -0.9(10) . . . . ?
Fe2 C28 C32 C31 58.7(6) . . . . ?
C29 C28 C32 Fe2 -59.6(6) . . . . ?
C24 P2 C33 C38 12.1(9) . . . . ?
C39 P2 C33 C38 113.7(8) . . . . ?
Pd1 P2 C33 C38 -125.9(7) . . . . ?
C24 P2 C33 C34 -169.3(8) . . . . ?
C39 P2 C33 C34 -67.6(9) . . . . ?
Pd1 P2 C33 C34 52.7(9) . . . . ?
C38 C33 C34 C35 -3.2(17) . . . . ?
P2 C33 C34 C35 178.1(10) . . . . ?
C33 C34 C35 C36 2.2(19) . . . . ?
C34 C35 C36 C37 0.3(17) . . . . ?
C35 C36 C37 C38 -1.8(16) . . . . ?
C34 C33 C38 C37 1.6(15) . . . . ?
P2 C33 C38 C37 -179.7(8) . . . . ?
C36 C37 C38 C33 0.8(16) . . . . ?
C24 P2 C39 C44 87.4(7) . . . . ?
C33 P2 C39 C44 -17.3(7) . . . . ?
Pd1 P2 C39 C44 -139.0(6) . . . . ?
C24 P2 C39 C40 -91.5(6) . . . . ?
C33 P2 C39 C40 163.9(6) . . . . ?
Pd1 P2 C39 C40 42.2(6) . . . . ?
C44 C39 C40 C41 -0.2(12) . . . . ?
P2 C39 C40 C41 178.7(6) . . . . ?
C39 C40 C41 C42 0.0(13) . . . . ?
C40 C41 C42 C43 -0.4(14) . . . . ?
C41 C42 C43 C44 0.9(14) . . . . ?
C42 C43 C44 C39 -1.1(14) . . . . ?
C40 C39 C44 C43 0.8(12) . . . . ?
P2 C39 C44 C43 -178.1(7) . . . . ?
C50 C45 C46 C47 2.5(14) . . . . ?
C51 C45 C46 C47 -175.5(9) . . . . ?
C45 C46 C47 C48 -0.3(16) . . . . ?
C46 C47 C48 C49 -2.0(16) . . . . ?
C47 C48 C49 C50 1.9(15) . . . . ?
C48 C49 C50 C45 0.4(15) . . . . ?
C46 C45 C50 C49 -2.6(13) . . . . ?
C51 C45 C50 C49 175.5(8) . . . . ?
C46 C45 C51 C52 -22.5(13) . . . . ?
C50 C45 C51 C52 159.5(8) . . . . ?
C46 C45 C51 Pd1 59.1(10) . . . . ?
C50 C45 C51 Pd1 -118.9(7) . . . . ?
C45 C51 C52 C53 -157.3(8) . . . . ?
Pd1 C51 C52 C53 95.5(7) . . . . ?
C45 C51 C52 Pd1 107.1(8) . . . . ?
C51 C52 C53 O1 -17.0(11) . . . . ?
Pd1 C52 C53 O1 60.0(8) . . . . ?
C51 C52 C53 C54 165.3(8) . . . . ?
Pd1 C52 C53 C54 -117.7(7) . . . . ?
O1 C53 C54 C55 17.5(13) . . . . ?
C52 C53 C54 C55 -164.8(8) . . . . ?
C53 C54 C55 C56 -177.3(8) . . . . ?
C54 C55 C56 C61 5.8(16) . . . . ?
C54 C55 C56 C57 -176.2(9) . . . . ?
C61 C56 C57 C58 1.9(15) . . . . ?
C55 C56 C57 C58 -176.2(9) . . . . ?
C56 C57 C58 C59 -0.2(16) . . . . ?
C57 C58 C59 C60 -1.4(18) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C56 0(2) . . . . ?
C57 C56 C61 C60 -2.0(18) . . . . ?
C55 C56 C61 C60 176.0(12) . . . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.127



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/decane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ROGER_a
_database_code_depnum_ccdc_archive 'CCDC 2053822'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.975(4)
_cell_length_b                   27.776(9)
_cell_length_c                   14.345(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.223(9)
_cell_angle_gamma                90
_cell_volume                     4604(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      68.49

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    18.024
_shelx_estimated_absorpt_T_min   0.053
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42767
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         68.808
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8230
_reflns_number_gt                6916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+34.3935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8230
_refine_ls_number_parameters     542
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.139



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexanes'
