# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1935847'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-15 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         'C44 H36 Fe2 Hg P2'
_chemical_formula_sum            'C44 H36 Fe2 Hg P2'
_chemical_formula_weight         938.96

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2520(1)
_cell_length_b                   13.2449(2)
_cell_length_c                   18.3975(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.644(1)
_cell_angle_gamma                90
_cell_volume                     1765.24(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      68.71

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    15.243
_shelx_estimated_absorpt_T_min   0.145
_shelx_estimated_absorpt_T_max   0.354
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_T_max  0.552
_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            16200
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.114
_diffrn_reflns_theta_max         68.961
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3172
_reflns_number_gt                3033
_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)+(0.0308P)²+2.0705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3172
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 1.0000 0.5000 0.5000 0.01211(9) Uani 1 2 d S . P . .
Fe1 Fe 0.77678(6) 0.47262(4) 0.66916(3) 0.00932(12) Uani 1 1 d . . . . .
P1 P 0.66109(10) 0.31086(6) 0.53121(4) 0.01230(17) Uani 1 1 d . . . . .
C1 C 0.9617(4) 0.4244(2) 0.59559(16) 0.0127(6) Uani 1 1 d . . . . .
C5 C 1.0510(4) 0.4415(2) 0.66587(17) 0.0153(6) Uani 1 1 d . . . . .
H5 H 1.1537 0.4903 0.6768 0.018 Uiso 1 1 calc R U . . .
C7 C 0.5280(4) 0.5349(2) 0.63615(17) 0.0163(7) Uani 1 1 d . . . . .
H7 H 0.4426 0.5097 0.5960 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8165(4) 0.2413(2) 0.47302(16) 0.0131(6) Uani 1 1 d . . . . .
C6 C 0.6722(4) 0.6071(2) 0.62938(18) 0.0184(7) Uani 1 1 d . . . . .
H6 H 0.7066 0.6406 0.5832 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8275(4) 0.3209(2) 0.68035(16) 0.0137(6) Uani 1 1 d . . . . .
H3 H 0.7447 0.2707 0.7031 0.016 Uiso 1 1 calc R U . . .
C4 C 0.9681(4) 0.3778(2) 0.71741(17) 0.0164(7) Uani 1 1 d . . . . .
H4 H 1.0024 0.3742 0.7706 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8214(4) 0.3492(2) 0.60513(16) 0.0119(6) Uani 1 1 d . . . . .
C17 C 0.5342(4) 0.2102(2) 0.57629(16) 0.0139(6) Uani 1 1 d . . . . .
C16 C 0.7765(4) 0.2419(2) 0.39814(17) 0.0160(6) Uani 1 1 d . . . . .
H16 H 0.6679 0.2744 0.3792 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4615(5) 0.0361(2) 0.60216(18) 0.0191(7) Uani 1 1 d . . . . .
H19 H 0.4839 -0.0338 0.5953 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5679(4) 0.1070(2) 0.56735(16) 0.0155(6) Uani 1 1 d . . . . .
H18 H 0.6637 0.0853 0.5375 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5273(5) 0.5057(2) 0.7105(2) 0.0172(8) Uani 1 1 d . . . . .
H8 H 0.4411 0.4559 0.7316 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6695(4) 0.5589(2) 0.74955(17) 0.0175(7) Uani 1 1 d . . . . .
H9 H 0.7010 0.5534 0.8029 0.021 Uiso 1 1 calc R U . . .
C13 C 1.0945(5) 0.1468(3) 0.45239(19) 0.0226(7) Uani 1 1 d . . . . .
H13 H 1.2036 0.1145 0.4712 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0539(5) 0.1484(2) 0.37802(19) 0.0213(7) Uani 1 1 d . . . . .
H14 H 1.1353 0.1174 0.3457 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9750(4) 0.1925(3) 0.49949(16) 0.0202(8) Uani 1 1 d . . . . .
H12 H 1.0024 0.1903 0.5505 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3920(4) 0.2398(2) 0.62073(17) 0.0176(7) Uani 1 1 d . . . . .
H22 H 0.3657 0.3095 0.6265 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7616(5) 0.6212(2) 0.69867(19) 0.0201(7) Uani 1 1 d . . . . .
H10 H 0.8686 0.6670 0.7102 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8942(5) 0.1953(2) 0.35089(17) 0.0193(7) Uani 1 1 d . . . . .
H15 H 0.8651 0.1955 0.3000 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3232(4) 0.0664(3) 0.64666(17) 0.0197(7) Uani 1 1 d . . . . .
H20 H 0.2518 0.0175 0.6705 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2892(4) 0.1684(3) 0.65636(17) 0.0200(7) Uani 1 1 d . . . . .
H21 H 0.1954 0.1894 0.6874 0.024 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 2.053(3) . ?
Hg1 C1 2.053(3) 3_766 ?
Fe1 C5 2.034(3) . ?
Fe1 C8 2.042(4) . ?
Fe1 C10 2.045(3) . ?
Fe1 C4 2.044(3) . ?
Fe1 C7 2.050(3) . ?
Fe1 C2 2.049(3) . ?
Fe1 C9 2.051(3) . ?
Fe1 C1 2.051(3) . ?
Fe1 C6 2.057(3) . ?
Fe1 C3 2.051(3) . ?
P1 C2 1.820(3) . ?
P1 C11 1.837(3) . ?
P1 C17 1.839(3) . ?
C1 C5 1.437(4) . ?
C1 C2 1.441(4) . ?
C5 C4 1.423(4) . ?
C5 H5 1.0000 . ?
C7 C6 1.426(5) . ?
C7 C8 1.421(5) . ?
C7 H7 1.0000 . ?
C11 C12 1.388(4) . ?
C11 C16 1.395(4) . ?
C6 C10 1.416(5) . ?
C6 H6 1.0000 . ?
C3 C4 1.417(4) . ?
C3 C2 1.433(4) . ?
C3 H3 1.0000 . ?
C4 H4 1.0000 . ?
C17 C18 1.400(4) . ?
C17 C22 1.401(4) . ?
C16 C15 1.390(4) . ?
C16 H16 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C18 1.390(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C8 C9 1.417(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.435(5) . ?
C9 H9 1.0000 . ?
C13 C14 1.387(5) . ?
C13 C12 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C22 C21 1.388(4) . ?
C22 H22 0.9500 . ?
C10 H10 1.0000 . ?
C15 H15 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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 C1 180.0 . 3_766 ?
C5 Fe1 C8 159.82(14) . . ?
C5 Fe1 C10 105.51(13) . . ?
C8 Fe1 C10 68.61(13) . . ?
C5 Fe1 C4 40.84(13) . . ?
C8 Fe1 C4 124.46(14) . . ?
C10 Fe1 C4 121.31(13) . . ?
C5 Fe1 C7 157.03(13) . . ?
C8 Fe1 C7 40.64(14) . . ?
C10 Fe1 C7 68.54(14) . . ?
C4 Fe1 C7 161.17(13) . . ?
C5 Fe1 C2 68.95(12) . . ?
C8 Fe1 C2 123.45(13) . . ?
C10 Fe1 C2 158.70(13) . . ?
C4 Fe1 C2 68.74(12) . . ?
C7 Fe1 C2 108.11(13) . . ?
C5 Fe1 C9 122.58(13) . . ?
C8 Fe1 C9 40.51(13) . . ?
C10 Fe1 C9 41.02(13) . . ?
C4 Fe1 C9 107.58(13) . . ?
C7 Fe1 C9 68.36(13) . . ?
C2 Fe1 C9 159.13(13) . . ?
C5 Fe1 C1 41.18(12) . . ?
C8 Fe1 C1 158.45(14) . . ?
C10 Fe1 C1 121.28(13) . . ?
C4 Fe1 C1 69.13(12) . . ?
C7 Fe1 C1 121.54(12) . . ?
C2 Fe1 C1 41.15(12) . . ?
C9 Fe1 C1 158.57(13) . . ?
C5 Fe1 C6 120.64(13) . . ?
C8 Fe1 C6 68.16(13) . . ?
C10 Fe1 C6 40.38(13) . . ?
C4 Fe1 C6 156.69(13) . . ?
C7 Fe1 C6 40.64(13) . . ?
C2 Fe1 C6 123.46(12) . . ?
C9 Fe1 C6 68.16(13) . . ?
C1 Fe1 C6 106.03(12) . . ?
C5 Fe1 C3 68.51(13) . . ?
C8 Fe1 C3 109.31(12) . . ?
C10 Fe1 C3 158.00(13) . . ?
C4 Fe1 C3 40.49(12) . . ?
C7 Fe1 C3 125.11(13) . . ?
C2 Fe1 C3 40.90(12) . . ?
C9 Fe1 C3 123.08(13) . . ?
C1 Fe1 C3 69.01(12) . . ?
C6 Fe1 C3 160.94(13) . . ?
C2 P1 C11 100.81(14) . . ?
C2 P1 C17 100.42(13) . . ?
C11 P1 C17 103.45(14) . . ?
C5 C1 C2 106.9(3) . . ?
C5 C1 Fe1 68.80(17) . . ?
C2 C1 Fe1 69.37(16) . . ?
C5 C1 Hg1 128.4(2) . . ?
C2 C1 Hg1 124.4(2) . . ?
Fe1 C1 Hg1 122.14(14) . . ?
C4 C5 C1 108.7(3) . . ?
C4 C5 Fe1 69.96(17) . . ?
C1 C5 Fe1 70.02(17) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C6 C7 C8 107.5(3) . . ?
C6 C7 Fe1 69.92(18) . . ?
C8 C7 Fe1 69.37(19) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 P1 123.3(2) . . ?
C16 C11 P1 117.9(2) . . ?
C10 C6 C7 108.5(3) . . ?
C10 C6 Fe1 69.39(18) . . ?
C7 C6 Fe1 69.44(18) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.48(17) . . ?
C2 C3 Fe1 69.47(17) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 70.03(17) . . ?
C5 C4 Fe1 69.21(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 P1 129.7(2) . . ?
C1 C2 P1 122.2(2) . . ?
C3 C2 Fe1 69.63(17) . . ?
C1 C2 Fe1 69.48(17) . . ?
P1 C2 Fe1 122.67(15) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 P1 124.1(2) . . ?
C22 C17 P1 117.2(2) . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe1 70.08(19) . . ?
C7 C8 Fe1 69.99(19) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 Fe1 69.40(19) . . ?
C10 C9 Fe1 69.29(18) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C6 C10 C9 107.7(3) . . ?
C6 C10 Fe1 70.24(18) . . ?
C9 C10 Fe1 69.69(18) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexanes'
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1935849'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT029_5a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......\^E\^E\^E\^E\^E\^E 0.891\^E\^E\^E\^E\^E 
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 (~13.05 data/parameter
ratio) for a very good structure.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT911_5a                  
;
PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L= 0.600 791
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 (~13.05 data/parameter
ratio) for a very good structure.
;
# end Validation Reply Form
#======================================================================

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Cl2 Fe2 Hg P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C45 H38 Cl4 Fe2 Hg P2 Pd'
_chemical_formula_weight         1201.18

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      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                   11.5138(4)
_cell_length_b                   12.2469(4)
_cell_length_c                   16.3241(5)
_cell_angle_alpha                70.183(2)
_cell_angle_beta                 80.298(2)
_cell_angle_gamma                68.115(2)
_cell_volume                     2007.12(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6966
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      68.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    19.410
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.237
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.507
_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            16676
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         68.975
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.891
_reflns_number_total             6486
_reflns_number_gt                5168
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6486
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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 0.86733(3) 0.44101(3) 0.67242(2) 0.01905(11) Uani 1 1 d . . . . .
Pd1 Pd 0.69756(5) 0.56083(5) 0.80033(3) 0.01910(15) Uani 1 1 d . . . . .
Fe1 Fe 1.06360(11) 0.18494(10) 0.84994(8) 0.0212(3) Uani 1 1 d . . . . .
Fe2 Fe 0.90711(11) 0.73390(10) 0.53666(8) 0.0205(3) Uani 1 1 d . . . . .
Cl1 Cl 0.89715(17) 0.55801(16) 0.80897(12) 0.0247(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50107(18) 0.55724(17) 0.80376(13) 0.0282(5) Uani 1 1 d . . . . .
Cl3 Cl 0.4074(2) 0.5716(2) 0.38453(17) 0.0483(7) Uani 1 1 d . . . . .
Cl4 Cl 0.6394(2) 0.6134(2) 0.38469(16) 0.0427(6) Uani 1 1 d . . . . .
P1 P 0.75499(19) 0.36657(17) 0.90340(13) 0.0203(4) Uani 1 1 d . . . . .
P2 P 0.64983(18) 0.74837(16) 0.68508(13) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.9141(7) 0.2717(6) 0.7691(5) 0.0196(17) Uani 1 1 d . . . . .
C2 C 0.8739(7) 0.2520(6) 0.8587(5) 0.0196(17) Uani 1 1 d . . . . .
C3 C 0.9185(7) 0.1210(6) 0.9036(5) 0.0213(17) Uani 1 1 d . . . . .
H3 H 0.9029 0.0798 0.9666 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9880(7) 0.0627(7) 0.8410(5) 0.0212(18) Uani 1 1 d . . . . .
H4 H 1.0322 -0.0281 0.8524 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9860(7) 0.1543(6) 0.7594(5) 0.0228(18) Uani 1 1 d . . . . .
H5 H 1.0291 0.1384 0.7039 0.027 Uiso 1 1 calc R U . . .
C6 C 1.1778(7) 0.2915(7) 0.8162(5) 0.0276(19) Uani 1 1 d . . . . .
H6 H 1.1640 0.3720 0.7689 0.033 Uiso 1 1 calc R U . . .
C7 C 1.1328(7) 0.2752(7) 0.9044(5) 0.028(2) Uani 1 1 d . . . . .
H7 H 1.0812 0.3430 0.9299 0.034 Uiso 1 1 calc R U . . .
C8 C 1.1729(7) 0.1479(7) 0.9503(5) 0.0266(19) Uani 1 1 d . . . . .
H8 H 1.1550 0.1103 1.0137 0.032 Uiso 1 1 calc R U . . .
C9 C 1.2427(7) 0.0820(7) 0.8901(6) 0.030(2) Uani 1 1 d . . . . .
H9 H 1.2830 -0.0096 0.9037 0.036 Uiso 1 1 calc R U . . .
C10 C 1.2461(8) 0.1718(7) 0.8073(6) 0.033(2) Uani 1 1 d . . . . .
H10 H 1.2883 0.1537 0.7522 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8022(7) 0.3729(7) 1.0013(5) 0.0234(18) Uani 1 1 d . . . . .
C12 C 0.7424(8) 0.4816(7) 1.0234(5) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.6871 0.5513 0.9844 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7640(8) 0.4882(7) 1.1030(5) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.7215 0.5615 1.1190 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8459(8) 0.3893(8) 1.1575(5) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.8595 0.3943 1.2118 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9091(8) 0.2830(7) 1.1360(5) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.9670 0.2151 1.1744 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8877(8) 0.2754(7) 1.0576(5) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.9325 0.2021 1.0420 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6371(7) 0.2921(6) 0.9449(5) 0.0214(18) Uani 1 1 d . . . . .
C18 C 0.5795(8) 0.2825(7) 1.0277(5) 0.0273(19) Uani 1 1 d . . . . .
H18 H 0.5999 0.3170 1.0651 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4924(8) 0.2227(7) 1.0560(5) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.4541 0.2161 1.1130 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4604(7) 0.1731(7) 1.0037(6) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.3996 0.1333 1.0237 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5182(8) 0.1814(7) 0.9203(6) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.4979 0.1459 0.8835 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6036(8) 0.2407(7) 0.8918(5) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.6411 0.2474 0.8346 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8155(7) 0.6077(7) 0.5741(5) 0.0200(18) Uani 1 1 d . . . . .
C24 C 0.7330(7) 0.7247(6) 0.5853(5) 0.0191(17) Uani 1 1 d . . . . .
C25 C 0.7244(7) 0.8172(7) 0.5019(5) 0.0225(18) Uani 1 1 d . . . . .
H25 H 0.6746 0.9072 0.4896 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7980(7) 0.7573(7) 0.4388(5) 0.0236(18) Uani 1 1 d . . . . .
H26 H 0.8097 0.7983 0.3751 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8522(7) 0.6314(6) 0.4830(5) 0.0203(17) Uani 1 1 d . . . . .
H27 H 0.9104 0.5680 0.4555 0.024 Uiso 1 1 calc R U . . .
C28 C 1.0961(8) 0.6949(7) 0.5142(5) 0.030(2) Uani 1 1 d . . . . .
H28 H 1.1513 0.6399 0.4794 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0689(7) 0.6569(7) 0.6043(5) 0.0255(19) Uani 1 1 d . . . . .
H29 H 1.1011 0.5711 0.6448 0.031 Uiso 1 1 calc R U . . .
C30 C 0.9851(7) 0.7637(7) 0.6274(5) 0.0266(19) Uani 1 1 d . . . . .
H30 H 0.9486 0.7660 0.6871 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9628(8) 0.8658(7) 0.5498(5) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.9089 0.9530 0.5453 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0342(8) 0.8219(8) 0.4809(5) 0.030(2) Uani 1 1 d . . . . .
H32 H 1.0380 0.8727 0.4186 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6733(7) 0.8787(6) 0.7006(5) 0.0192(18) Uani 1 1 d . . . . .
C34 C 0.7337(7) 0.8668(7) 0.7721(5) 0.0258(19) Uani 1 1 d . . . . .
H34 H 0.7602 0.7893 0.8158 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7555(8) 0.9669(7) 0.7799(6) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.7977 0.9569 0.8286 0.038 Uiso 1 1 calc R U . . .
C36 C 0.7163(8) 1.0813(8) 0.7172(6) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.7344 1.1486 0.7216 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6512(8) 1.0965(8) 0.6489(6) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.6219 1.1754 0.6070 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6276(8) 0.9966(7) 0.6402(5) 0.029(2) Uani 1 1 d . . . . .
H38 H 0.5805 1.0087 0.5934 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4847(7) 0.8107(7) 0.6595(5) 0.0250(19) Uani 1 1 d . . . . .
C40 C 0.4442(8) 0.7774(7) 0.5986(5) 0.0260(19) Uani 1 1 d . . . . .
H40 H 0.5032 0.7314 0.5638 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3160(8) 0.8126(8) 0.5896(6) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.2870 0.7908 0.5482 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2315(8) 0.8789(8) 0.6406(6) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.1442 0.9014 0.6349 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2714(9) 0.9124(7) 0.6988(6) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.2119 0.9602 0.7323 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3991(8) 0.8771(7) 0.7100(5) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.4267 0.8987 0.7521 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5594(10) 0.5590(10) 0.3362(8) 0.064(3) Uani 1 1 d . . . . .
H45A H 0.6075 0.4713 0.3409 0.077 Uiso 1 1 calc R U . . .
H45B H 0.5528 0.6062 0.2735 0.077 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 2.072(7) . ?
Hg1 C1 2.077(7) . ?
Hg1 Pd1 2.9828(6) . ?
Pd1 Cl2 2.270(2) . ?
Pd1 Cl1 2.313(2) . ?
Pd1 P1 2.3272(19) . ?
Pd1 P2 2.3654(19) . ?
Fe1 C2 2.025(7) . ?
Fe1 C4 2.045(8) . ?
Fe1 C3 2.046(7) . ?
Fe1 C5 2.049(8) . ?
Fe1 C7 2.051(8) . ?
Fe1 C9 2.056(8) . ?
Fe1 C8 2.060(9) . ?
Fe1 C10 2.064(8) . ?
Fe1 C6 2.070(8) . ?
Fe1 C1 2.070(8) . ?
Fe2 C31 2.030(8) . ?
Fe2 C28 2.042(8) . ?
Fe2 C30 2.047(9) . ?
Fe2 C32 2.047(7) . ?
Fe2 C25 2.049(8) . ?
Fe2 C24 2.057(7) . ?
Fe2 C23 2.057(7) . ?
Fe2 C29 2.063(8) . ?
Fe2 C27 2.065(8) . ?
Fe2 C26 2.076(8) . ?
Cl3 C45 1.768(10) . ?
Cl4 C45 1.727(11) . ?
P1 C11 1.806(8) . ?
P1 C2 1.817(7) . ?
P1 C17 1.824(8) . ?
P2 C24 1.801(7) . ?
P2 C33 1.818(7) . ?
P2 C39 1.828(8) . ?
C1 C5 1.415(9) . ?
C1 C2 1.424(10) . ?
C2 C3 1.445(9) . ?
C3 C4 1.409(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.418(10) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.419(11) . ?
C6 C10 1.427(10) . ?
C6 H6 1.0000 . ?
C7 C8 1.412(10) . ?
C7 H7 1.0000 . ?
C8 C9 1.433(11) . ?
C8 H8 1.0000 . ?
C9 C10 1.430(11) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.387(11) . ?
C11 C12 1.391(10) . ?
C12 C13 1.397(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.389(10) . ?
C17 C22 1.401(11) . ?
C18 C19 1.385(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.435(9) . ?
C23 C24 1.447(9) . ?
C24 C25 1.436(10) . ?
C25 C26 1.440(10) . ?
C25 H25 1.0000 . ?
C26 C27 1.403(9) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?
C28 C32 1.398(11) . ?
C28 C29 1.402(11) . ?
C28 H28 1.0000 . ?
C29 C30 1.433(10) . ?
C29 H29 1.0000 . ?
C30 C31 1.425(11) . ?
C30 H30 1.0000 . ?
C31 C32 1.414(11) . ?
C31 H31 1.0000 . ?
C32 H32 1.0000 . ?
C33 C34 1.396(11) . ?
C33 C38 1.405(10) . ?
C34 C35 1.389(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.377(10) . ?
C39 C40 1.395(11) . ?
C40 C41 1.394(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.354(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 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
C23 Hg1 C1 177.6(3) . . ?
C23 Hg1 Pd1 90.37(19) . . ?
C1 Hg1 Pd1 90.06(19) . . ?
Cl2 Pd1 Cl1 175.38(7) . . ?
Cl2 Pd1 P1 90.08(7) . . ?
Cl1 Pd1 P1 86.52(7) . . ?
Cl2 Pd1 P2 91.14(7) . . ?
Cl1 Pd1 P2 92.54(7) . . ?
P1 Pd1 P2 174.32(7) . . ?
Cl2 Pd1 Hg1 111.22(5) . . ?
Cl1 Pd1 Hg1 71.77(5) . . ?
P1 Pd1 Hg1 87.16(5) . . ?
P2 Pd1 Hg1 87.22(5) . . ?
C2 Fe1 C4 68.4(3) . . ?
C2 Fe1 C3 41.6(3) . . ?
C4 Fe1 C3 40.3(3) . . ?
C2 Fe1 C5 68.0(3) . . ?
C4 Fe1 C5 40.5(3) . . ?
C3 Fe1 C5 68.3(3) . . ?
C2 Fe1 C7 109.2(3) . . ?
C4 Fe1 C7 159.8(3) . . ?
C3 Fe1 C7 124.5(3) . . ?
C5 Fe1 C7 158.9(3) . . ?
C2 Fe1 C9 157.9(3) . . ?
C4 Fe1 C9 106.0(3) . . ?
C3 Fe1 C9 120.4(3) . . ?
C5 Fe1 C9 122.6(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C2 Fe1 C8 123.0(3) . . ?
C4 Fe1 C8 123.0(3) . . ?
C3 Fe1 C8 107.2(3) . . ?
C5 Fe1 C8 159.2(3) . . ?
C7 Fe1 C8 40.2(3) . . ?
C9 Fe1 C8 40.8(3) . . ?
C2 Fe1 C10 160.6(3) . . ?
C4 Fe1 C10 121.3(3) . . ?
C3 Fe1 C10 156.2(3) . . ?
C5 Fe1 C10 107.6(3) . . ?
C7 Fe1 C10 67.7(3) . . ?
C9 Fe1 C10 40.6(3) . . ?
C8 Fe1 C10 67.9(3) . . ?
C2 Fe1 C6 124.8(3) . . ?
C4 Fe1 C6 157.5(3) . . ?
C3 Fe1 C6 161.4(3) . . ?
C5 Fe1 C6 122.8(3) . . ?
C7 Fe1 C6 40.3(3) . . ?
C9 Fe1 C6 68.4(3) . . ?
C8 Fe1 C6 67.9(3) . . ?
C10 Fe1 C6 40.4(3) . . ?
C2 Fe1 C1 40.7(3) . . ?
C4 Fe1 C1 68.2(3) . . ?
C3 Fe1 C1 69.1(3) . . ?
C5 Fe1 C1 40.2(3) . . ?
C7 Fe1 C1 124.0(3) . . ?
C9 Fe1 C1 159.1(3) . . ?
C8 Fe1 C1 159.1(3) . . ?
C10 Fe1 C1 123.8(3) . . ?
C6 Fe1 C1 108.8(3) . . ?
C31 Fe2 C28 68.1(3) . . ?
C31 Fe2 C30 40.9(3) . . ?
C28 Fe2 C30 67.9(3) . . ?
C31 Fe2 C32 40.6(3) . . ?
C28 Fe2 C32 40.0(3) . . ?
C30 Fe2 C32 68.0(3) . . ?
C31 Fe2 C25 107.0(3) . . ?
C28 Fe2 C25 154.2(3) . . ?
C30 Fe2 C25 126.1(3) . . ?
C32 Fe2 C25 119.9(3) . . ?
C31 Fe2 C24 120.1(3) . . ?
C28 Fe2 C24 163.7(3) . . ?
C30 Fe2 C24 108.2(3) . . ?
C32 Fe2 C24 155.0(3) . . ?
C25 Fe2 C24 40.9(3) . . ?
C31 Fe2 C23 155.4(3) . . ?
C28 Fe2 C23 125.9(3) . . ?
C30 Fe2 C23 120.5(3) . . ?
C32 Fe2 C23 162.5(3) . . ?
C25 Fe2 C23 69.2(3) . . ?
C24 Fe2 C23 41.2(3) . . ?
C31 Fe2 C29 68.6(3) . . ?
C28 Fe2 C29 39.9(3) . . ?
C30 Fe2 C29 40.8(3) . . ?
C32 Fe2 C29 67.5(3) . . ?
C25 Fe2 C29 164.1(3) . . ?
C24 Fe2 C29 126.9(3) . . ?
C23 Fe2 C29 108.0(3) . . ?
C31 Fe2 C27 162.1(3) . . ?
C28 Fe2 C27 108.6(3) . . ?
C30 Fe2 C27 155.8(3) . . ?
C32 Fe2 C27 125.7(3) . . ?
C25 Fe2 C27 67.8(3) . . ?
C24 Fe2 C27 68.1(3) . . ?
C23 Fe2 C27 40.7(3) . . ?
C29 Fe2 C27 121.0(3) . . ?
C31 Fe2 C26 125.5(3) . . ?
C28 Fe2 C26 119.9(3) . . ?
C30 Fe2 C26 163.4(3) . . ?
C32 Fe2 C26 107.8(3) . . ?
C25 Fe2 C26 40.8(3) . . ?
C24 Fe2 C26 68.5(3) . . ?
C23 Fe2 C26 68.4(3) . . ?
C29 Fe2 C26 154.1(3) . . ?
C27 Fe2 C26 39.6(3) . . ?
C11 P1 C2 112.4(4) . . ?
C11 P1 C17 102.8(4) . . ?
C2 P1 C17 100.5(3) . . ?
C11 P1 Pd1 110.7(3) . . ?
C2 P1 Pd1 111.5(2) . . ?
C17 P1 Pd1 118.4(3) . . ?
C24 P2 C33 108.1(3) . . ?
C24 P2 C39 104.2(4) . . ?
C33 P2 C39 102.4(3) . . ?
C24 P2 Pd1 110.8(2) . . ?
C33 P2 Pd1 118.0(3) . . ?
C39 P2 Pd1 112.1(3) . . ?
C5 C1 C2 106.7(6) . . ?
C5 C1 Fe1 69.1(5) . . ?
C2 C1 Fe1 68.0(5) . . ?
C5 C1 Hg1 127.7(5) . . ?
C2 C1 Hg1 125.6(5) . . ?
Fe1 C1 Hg1 129.8(3) . . ?
C1 C2 C3 108.9(6) . . ?
C1 C2 P1 125.0(5) . . ?
C3 C2 P1 124.5(5) . . ?
C1 C2 Fe1 71.4(4) . . ?
C3 C2 Fe1 70.0(4) . . ?
P1 C2 Fe1 136.2(4) . . ?
C4 C3 C2 106.6(6) . . ?
C4 C3 Fe1 69.8(4) . . ?
C2 C3 Fe1 68.4(4) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 108.7(6) . . ?
C3 C4 Fe1 69.9(4) . . ?
C5 C4 Fe1 69.9(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C1 C5 C4 109.1(7) . . ?
C1 C5 Fe1 70.7(5) . . ?
C4 C5 Fe1 69.6(5) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 107.3(7) . . ?
C7 C6 Fe1 69.2(5) . . ?
C10 C6 Fe1 69.6(5) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe1 C6 H6 126.3 . . ?
C8 C7 C6 109.0(7) . . ?
C8 C7 Fe1 70.2(5) . . ?
C6 C7 Fe1 70.6(5) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.0(7) . . ?
C7 C8 Fe1 69.6(5) . . ?
C9 C8 Fe1 69.5(5) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 107.2(7) . . ?
C10 C9 Fe1 70.0(5) . . ?
C8 C9 Fe1 69.7(5) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
Fe1 C9 H9 126.4 . . ?
C6 C10 C9 108.5(8) . . ?
C6 C10 Fe1 70.0(5) . . ?
C9 C10 Fe1 69.4(5) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C16 C11 C12 118.4(8) . . ?
C16 C11 P1 124.7(6) . . ?
C12 C11 P1 116.8(6) . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.4(8) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C22 118.0(7) . . ?
C18 C17 P1 123.0(6) . . ?
C22 C17 P1 119.0(6) . . ?
C19 C18 C17 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.2(8) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.2(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.4(7) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C27 C23 C24 106.4(6) . . ?
C27 C23 Fe2 69.9(4) . . ?
C24 C23 Fe2 69.4(4) . . ?
C27 C23 Hg1 128.0(5) . . ?
C24 C23 Hg1 125.5(5) . . ?
Fe2 C23 Hg1 125.5(4) . . ?
C25 C24 C23 107.9(6) . . ?
C25 C24 P2 126.1(5) . . ?
C23 C24 P2 125.9(5) . . ?
C25 C24 Fe2 69.2(4) . . ?
C23 C24 Fe2 69.4(4) . . ?
P2 C24 Fe2 129.2(4) . . ?
C24 C25 C26 107.9(6) . . ?
C24 C25 Fe2 69.8(4) . . ?
C26 C25 Fe2 70.6(5) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C27 C26 C25 107.7(6) . . ?
C27 C26 Fe2 69.8(5) . . ?
C25 C26 Fe2 68.6(5) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe2 C26 H26 126.1 . . ?
C26 C27 C23 110.0(6) . . ?
C26 C27 Fe2 70.6(4) . . ?
C23 C27 Fe2 69.3(4) . . ?
C26 C27 H27 125.0 . . ?
C23 C27 H27 125.0 . . ?
Fe2 C27 H27 125.0 . . ?
C32 C28 C29 109.2(7) . . ?
C32 C28 Fe2 70.2(5) . . ?
C29 C28 Fe2 70.8(5) . . ?
C32 C28 H28 125.4 . . ?
C29 C28 H28 125.4 . . ?
Fe2 C28 H28 125.4 . . ?
C28 C29 C30 107.3(7) . . ?
C28 C29 Fe2 69.2(5) . . ?
C30 C29 Fe2 69.0(5) . . ?
C28 C29 H29 126.4 . . ?
C30 C29 H29 126.4 . . ?
Fe2 C29 H29 126.4 . . ?
C31 C30 C29 107.6(7) . . ?
C31 C30 Fe2 68.9(5) . . ?
C29 C30 Fe2 70.2(5) . . ?
C31 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
Fe2 C30 H30 126.2 . . ?
C32 C31 C30 107.4(7) . . ?
C32 C31 Fe2 70.4(5) . . ?
C30 C31 Fe2 70.2(5) . . ?
C32 C31 H31 126.3 . . ?
C30 C31 H31 126.3 . . ?
Fe2 C31 H31 126.3 . . ?
C28 C32 C31 108.4(7) . . ?
C28 C32 Fe2 69.8(4) . . ?
C31 C32 Fe2 69.0(4) . . ?
C28 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Fe2 C32 H32 125.8 . . ?
C34 C33 C38 118.1(7) . . ?
C34 C33 P2 122.2(5) . . ?
C38 C33 P2 119.8(6) . . ?
C35 C34 C33 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.6(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.6(8) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.2(8) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C44 C39 C40 120.4(8) . . ?
C44 C39 P2 118.4(7) . . ?
C40 C39 P2 120.6(6) . . ?
C41 C40 C39 119.0(8) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 119.9(9) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.5(8) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 119.4(9) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
Cl4 C45 Cl3 112.3(6) . . ?
Cl4 C45 H45A 109.1 . . ?
Cl3 C45 H45A 109.1 . . ?
Cl4 C45 H45B 109.1 . . ?
Cl3 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?

_refine_diff_density_max         1.522
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.173

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / hexanes'
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1935848'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT029_4b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low. 0.918  
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 (~14 data/parameter
ratio) for a very good structure.
;
_vrf_PLAT911_4b                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=0.600 550 
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 (~14 data/parameter
ratio) for a very good structure.
;
# end Validation Reply Form
#======================================================================


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Fe2 Hg P2'
_chemical_formula_sum            'C44 H36 Fe2 Hg P2'
_chemical_formula_weight         938.96

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'
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'

_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                   11.0312(2)
_cell_length_b                   12.8295(2)
_cell_length_c                   15.0553(2)
_cell_angle_alpha                114.463(1)
_cell_angle_beta                 96.008(1)
_cell_angle_gamma                101.445(1)
_cell_volume                     1858.70(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7428
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      65.03

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    14.477
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_absorpt_special_details   
'crystal mounted on a Cryoloop using Paratone-N'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_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            17538
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         69.016
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             6205
_reflns_number_gt                5795
_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    'SHELXTL (Sheldrick, 2008b)'
_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)+(0.0303P)²+0.8282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00142(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6205
_refine_ls_number_parameters     443
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.073
_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 0.56081(2) 0.64417(2) 0.15489(2) 0.04305(7) Uani 1 1 d . . . . .
Fe1 Fe 0.76064(6) 0.90795(5) 0.35098(4) 0.04816(15) Uani 1 1 d . . . . .
Fe2 Fe 0.22771(5) 0.57466(5) 0.13838(4) 0.04601(14) Uani 1 1 d . . . . .
P1 P 0.66683(10) 0.66821(10) 0.39849(8) 0.0573(3) Uani 1 1 d . . . . .
P2 P 0.35764(10) 0.77959(9) 0.05908(7) 0.0498(2) Uani 1 1 d . . . . .
C1 C 0.7368(3) 0.7348(3) 0.2484(3) 0.0475(9) Uani 1 1 d . . . . .
C2 C 0.7695(3) 0.7501(3) 0.3493(3) 0.0467(8) Uani 1 1 d . . . . .
C3 C 0.8898(4) 0.8366(4) 0.3953(3) 0.0536(9) Uani 1 1 d . . . . .
H3 H 0.9359 0.8649 0.4637 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9301(4) 0.8733(4) 0.3251(3) 0.0576(10) Uani 1 1 d . . . . .
H4 H 1.0089 0.9325 0.3363 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8369(4) 0.8115(4) 0.2356(3) 0.0559(10) Uani 1 1 d . . . . .
H5 H 0.8404 0.8217 0.1748 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6023(5) 0.9589(5) 0.3231(4) 0.0809(16) Uani 1 1 d . . . . .
H6 H 0.5295 0.9113 0.2674 0.097 Uiso 1 1 calc R U . . .
C7 C 0.6169(6) 0.9607(5) 0.4165(5) 0.0886(17) Uani 1 1 d . . . . .
H7 H 0.5560 0.9149 0.4387 0.106 Uiso 1 1 calc R U . . .
C8 C 0.7325(7) 1.0399(6) 0.4734(5) 0.103(2) Uani 1 1 d . U . . .
H8 H 0.7671 1.0598 0.5428 0.124 Uiso 1 1 calc R U . . .
C9 C 0.7888(6) 1.0865(5) 0.4170(6) 0.104(2) Uani 1 1 d . U . . .
H9 H 0.8709 1.1456 0.4390 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7102(7) 1.0366(6) 0.3225(5) 0.0963(19) Uani 1 1 d . . . . .
H10 H 0.7264 1.0547 0.2670 0.116 Uiso 1 1 calc R U . . .
C11 C 0.7479(5) 0.5575(4) 0.4004(3) 0.0612(11) Uani 1 1 d . . . . .
C12 C 0.8496(6) 0.5366(5) 0.3586(4) 0.0828(16) Uani 1 1 d . . . . .
H12 H 0.8830 0.5815 0.3273 0.099 Uiso 1 1 calc R U . . .
C13 C 0.9039(8) 0.4491(6) 0.3619(6) 0.114(2) Uani 1 1 d . U . . .
H13 H 0.9749 0.4378 0.3347 0.137 Uiso 1 1 calc R U . . .
C14 C 0.8548(9) 0.3801(6) 0.4042(6) 0.122(3) Uani 1 1 d . . . . .
H14 H 0.8909 0.3206 0.4047 0.147 Uiso 1 1 calc R U . . .
C15 C 0.7537(8) 0.3978(6) 0.4456(6) 0.118(3) Uani 1 1 d . . . . .
H15 H 0.7204 0.3511 0.4754 0.142 Uiso 1 1 calc R U . . .
C16 C 0.6988(6) 0.4860(5) 0.4440(5) 0.0961(19) Uani 1 1 d . . . . .
H16 H 0.6286 0.4972 0.4723 0.115 Uiso 1 1 calc R U . . .
C17 C 0.7021(5) 0.7676(4) 0.5320(3) 0.0623(11) Uani 1 1 d . . . . .
C18 C 0.8179(5) 0.8001(5) 0.5933(4) 0.0780(14) Uani 1 1 d . . . . .
H18 H 0.8814 0.7675 0.5664 0.094 Uiso 1 1 calc R U . . .
C19 C 0.8446(8) 0.8798(6) 0.6942(5) 0.111(2) Uani 1 1 d . U . . .
H19 H 0.9237 0.8999 0.7343 0.133 Uiso 1 1 calc R U . . .
C20 C 0.7542(11) 0.9258(7) 0.7308(6) 0.124(3) Uani 1 1 d . U . . .
H20 H 0.7735 0.9839 0.7967 0.149 Uiso 1 1 calc R U . . .
C21 C 0.6356(10) 0.8939(8) 0.6787(7) 0.129(3) Uani 1 1 d . U . . .
H21 H 0.5727 0.9233 0.7095 0.155 Uiso 1 1 calc R U . . .
C22 C 0.6079(7) 0.8126(7) 0.5735(5) 0.105(2) Uani 1 1 d . U . . .
H22 H 0.5275 0.7912 0.5347 0.126 Uiso 1 1 calc R U . . .
C23 C 0.3790(3) 0.5668(3) 0.0697(3) 0.0444(8) Uani 1 1 d . . . . .
C24 C 0.2998(3) 0.6269(3) 0.0389(3) 0.0422(8) Uani 1 1 d . . . . .
C25 C 0.1764(4) 0.5481(3) -0.0060(3) 0.0478(9) Uani 1 1 d . . . . .
H25 H 0.1031 0.5662 -0.0332 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1782(4) 0.4392(4) -0.0036(3) 0.0506(9) Uani 1 1 d . . . . .
H26 H 0.1062 0.3687 -0.0291 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3029(4) 0.4501(3) 0.0422(3) 0.0489(9) Uani 1 1 d . . . . .
H27 H 0.3311 0.3883 0.0539 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2979(5) 0.6604(6) 0.2889(3) 0.0828(17) Uani 1 1 d . . . . .
H28 H 0.3874 0.6943 0.3223 0.099 Uiso 1 1 calc R U . . .
C29 C 0.2176(6) 0.7194(5) 0.2614(4) 0.0800(15) Uani 1 1 d . . . . .
H29 H 0.2415 0.8021 0.2719 0.096 Uiso 1 1 calc R U . . .
C30 C 0.0977(5) 0.6400(5) 0.2172(4) 0.0754(14) Uani 1 1 d . . . . .
H30 H 0.0232 0.6575 0.1910 0.090 Uiso 1 1 calc R U . . .
C31 C 0.1019(5) 0.5308(6) 0.2156(4) 0.0781(14) Uani 1 1 d . . . . .
H31 H 0.0311 0.4591 0.1890 0.094 Uiso 1 1 calc R U . . .
C32 C 0.2253(6) 0.5429(6) 0.2597(4) 0.0844(17) Uani 1 1 d . . . . .
H32 H 0.2559 0.4809 0.2694 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4600(3) 0.7612(3) -0.0315(3) 0.0487(9) Uani 1 1 d . . . . .
C34 C 0.4375(4) 0.6611(4) -0.1227(3) 0.0555(10) Uani 1 1 d . . . . .
H34 H 0.3669 0.5978 -0.1398 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5178(4) 0.6540(4) -0.1879(4) 0.0650(11) Uani 1 1 d . . . . .
H35 H 0.5011 0.5866 -0.2487 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6233(5) 0.7473(5) -0.1626(4) 0.0771(14) Uani 1 1 d . . . . .
H36 H 0.6773 0.7429 -0.2067 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6484(5) 0.8457(5) -0.0732(5) 0.0881(17) Uani 1 1 d . . . . .
H37 H 0.7202 0.9077 -0.0563 0.106 Uiso 1 1 calc R U . . .
C38 C 0.5680(5) 0.8544(4) -0.0071(4) 0.0731(13) Uani 1 1 d . . . . .
H38 H 0.5858 0.9221 0.0535 0.088 Uiso 1 1 calc R U . . .
C39 C 0.2191(4) 0.8011(3) -0.0034(3) 0.0510(9) Uani 1 1 d . . . . .
C40 C 0.1152(4) 0.8115(4) 0.0414(4) 0.0676(12) Uani 1 1 d . . . . .
H40 H 0.1155 0.8033 0.0999 0.081 Uiso 1 1 calc R U . . .
C41 C 0.0113(5) 0.8340(5) 0.0001(5) 0.0782(15) Uani 1 1 d . . . . .
H41 H -0.0566 0.8417 0.0318 0.094 Uiso 1 1 calc R U . . .
C42 C 0.0069(5) 0.8450(5) -0.0854(4) 0.0821(15) Uani 1 1 d . . . . .
H42 H -0.0635 0.8598 -0.1126 0.099 Uiso 1 1 calc R U . . .
C43 C 0.1079(5) 0.8339(6) -0.1318(4) 0.0917(18) Uani 1 1 d . . . . .
H43 H 0.1054 0.8406 -0.1911 0.110 Uiso 1 1 calc R U . . .
C44 C 0.2130(5) 0.8129(5) -0.0909(4) 0.0741(14) Uani 1 1 d . . . . .
H44 H 0.2809 0.8065 -0.1228 0.089 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 2.067(4) . ?
Hg1 C1 2.068(4) . ?
Fe1 C8 2.025(6) . ?
Fe1 C9 2.025(5) . ?
Fe1 C10 2.029(5) . ?
Fe1 C7 2.036(5) . ?
Fe1 C3 2.034(4) . ?
Fe1 C2 2.037(4) . ?
Fe1 C6 2.044(5) . ?
Fe1 C4 2.045(4) . ?
Fe1 C5 2.049(4) . ?
Fe1 C1 2.057(4) . ?
Fe2 C32 2.032(4) . ?
Fe2 C29 2.042(5) . ?
Fe2 C28 2.043(5) . ?
Fe2 C31 2.041(5) . ?
Fe2 C30 2.045(4) . ?
Fe2 C26 2.047(4) . ?
Fe2 C24 2.048(4) . ?
Fe2 C27 2.049(4) . ?
Fe2 C23 2.051(4) . ?
Fe2 C25 2.053(4) . ?
P1 C2 1.812(4) . ?
P1 C17 1.826(5) . ?
P1 C11 1.831(5) . ?
P2 C24 1.819(4) . ?
P2 C33 1.831(4) . ?
P2 C39 1.838(4) . ?
C1 C5 1.414(6) . ?
C1 C2 1.444(5) . ?
C2 C3 1.435(5) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.415(6) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.389(8) . ?
C6 C10 1.396(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.389(9) . ?
C7 H7 0.9800 . ?
C8 C9 1.359(10) . ?
C8 H8 0.9800 . ?
C9 C10 1.397(9) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.361(7) . ?
C11 C16 1.394(7) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.372(7) . ?
C17 C22 1.370(7) . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.314(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.342(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.448(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.426(5) . ?
C23 C24 1.431(5) . ?
C24 C25 1.424(5) . ?
C25 C26 1.416(6) . ?
C25 H25 0.9800 . ?
C26 C27 1.426(5) . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C28 C29 1.407(8) . ?
C28 C32 1.416(8) . ?
C28 H28 0.9800 . ?
C29 C30 1.397(7) . ?
C29 H29 0.9800 . ?
C30 C31 1.402(8) . ?
C30 H30 0.9800 . ?
C31 C32 1.400(8) . ?
C31 H31 0.9800 . ?
C32 H32 0.9800 . ?
C33 C34 1.392(6) . ?
C33 C38 1.401(6) . ?
C34 C35 1.378(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.384(6) . ?
C39 C40 1.390(6) . ?
C40 C41 1.384(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.347(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

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 174.67(14) . . ?
C8 Fe1 C9 39.2(3) . . ?
C8 Fe1 C10 67.1(3) . . ?
C9 Fe1 C10 40.3(3) . . ?
C8 Fe1 C7 40.0(3) . . ?
C9 Fe1 C7 66.6(3) . . ?
C10 Fe1 C7 67.2(3) . . ?
C8 Fe1 C3 108.7(2) . . ?
C9 Fe1 C3 119.2(2) . . ?
C10 Fe1 C3 152.9(2) . . ?
C7 Fe1 C3 128.0(2) . . ?
C8 Fe1 C2 120.9(3) . . ?
C9 Fe1 C2 154.0(3) . . ?
C10 Fe1 C2 164.4(2) . . ?
C7 Fe1 C2 109.4(2) . . ?
C3 Fe1 C2 41.28(15) . . ?
C8 Fe1 C6 67.0(2) . . ?
C9 Fe1 C6 67.0(2) . . ?
C10 Fe1 C6 40.1(2) . . ?
C7 Fe1 C6 39.8(2) . . ?
C3 Fe1 C6 165.4(2) . . ?
C2 Fe1 C6 127.6(2) . . ?
C8 Fe1 C4 126.6(2) . . ?
C9 Fe1 C4 107.9(2) . . ?
C10 Fe1 C4 119.1(2) . . ?
C7 Fe1 C4 164.2(2) . . ?
C3 Fe1 C4 40.19(17) . . ?
C2 Fe1 C4 68.46(17) . . ?
C6 Fe1 C4 153.7(2) . . ?
C8 Fe1 C5 163.2(3) . . ?
C9 Fe1 C5 126.7(3) . . ?
C10 Fe1 C5 107.9(2) . . ?
C7 Fe1 C5 154.7(2) . . ?
C3 Fe1 C5 68.01(18) . . ?
C2 Fe1 C5 68.27(16) . . ?
C6 Fe1 C5 120.3(2) . . ?
C4 Fe1 C5 40.43(17) . . ?
C8 Fe1 C1 155.6(3) . . ?
C9 Fe1 C1 163.5(3) . . ?
C10 Fe1 C1 126.1(2) . . ?
C7 Fe1 C1 121.1(2) . . ?
C3 Fe1 C1 69.19(16) . . ?
C2 Fe1 C1 41.30(15) . . ?
C6 Fe1 C1 108.59(18) . . ?
C4 Fe1 C1 68.43(16) . . ?
C5 Fe1 C1 40.28(16) . . ?
C32 Fe2 C29 67.8(2) . . ?
C32 Fe2 C28 40.7(2) . . ?
C29 Fe2 C28 40.3(2) . . ?
C32 Fe2 C31 40.2(2) . . ?
C29 Fe2 C31 67.7(2) . . ?
C28 Fe2 C31 68.0(2) . . ?
C32 Fe2 C30 67.4(2) . . ?
C29 Fe2 C30 40.0(2) . . ?
C28 Fe2 C30 67.5(2) . . ?
C31 Fe2 C30 40.1(2) . . ?
C32 Fe2 C26 121.7(2) . . ?
C29 Fe2 C26 159.1(2) . . ?
C28 Fe2 C26 158.3(2) . . ?
C31 Fe2 C26 106.6(2) . . ?
C30 Fe2 C26 122.87(19) . . ?
C32 Fe2 C24 158.8(2) . . ?
C29 Fe2 C24 110.01(19) . . ?
C28 Fe2 C24 123.9(2) . . ?
C31 Fe2 C24 160.34(19) . . ?
C30 Fe2 C24 125.52(19) . . ?
C26 Fe2 C24 68.18(15) . . ?
C32 Fe2 C27 106.1(2) . . ?
C29 Fe2 C27 159.6(2) . . ?
C28 Fe2 C27 122.5(2) . . ?
C31 Fe2 C27 121.1(2) . . ?
C30 Fe2 C27 157.6(2) . . ?
C26 Fe2 C27 40.73(15) . . ?
C24 Fe2 C27 68.14(15) . . ?
C32 Fe2 C23 121.54(19) . . ?
C29 Fe2 C23 124.4(2) . . ?
C28 Fe2 C23 107.46(18) . . ?
C31 Fe2 C23 156.9(2) . . ?
C30 Fe2 C23 161.1(2) . . ?
C26 Fe2 C23 68.78(15) . . ?
C24 Fe2 C23 40.88(14) . . ?
C27 Fe2 C23 40.70(15) . . ?
C32 Fe2 C25 158.2(2) . . ?
C29 Fe2 C25 124.6(2) . . ?
C28 Fe2 C25 160.1(2) . . ?
C31 Fe2 C25 123.24(19) . . ?
C30 Fe2 C25 109.35(18) . . ?
C26 Fe2 C25 40.40(16) . . ?
C24 Fe2 C25 40.64(14) . . ?
C27 Fe2 C25 68.22(16) . . ?
C23 Fe2 C25 68.82(15) . . ?
C2 P1 C17 103.44(19) . . ?
C2 P1 C11 103.06(19) . . ?
C17 P1 C11 99.4(2) . . ?
C24 P2 C33 100.82(17) . . ?
C24 P2 C39 101.73(17) . . ?
C33 P2 C39 101.72(18) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 Fe1 69.5(2) . . ?
C2 C1 Fe1 68.6(2) . . ?
C5 C1 Hg1 127.5(3) . . ?
C2 C1 Hg1 124.7(3) . . ?
Fe1 C1 Hg1 117.43(18) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 P1 130.5(3) . . ?
C1 C2 P1 121.9(3) . . ?
C3 C2 Fe1 69.3(2) . . ?
C1 C2 Fe1 70.1(2) . . ?
P1 C2 Fe1 125.9(2) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.4(4) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 109.3(4) . . ?
C1 C5 Fe1 70.2(2) . . ?
C4 C5 Fe1 69.6(2) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 107.7(5) . . ?
C7 C6 Fe1 69.8(3) . . ?
C10 C6 Fe1 69.4(3) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C8 C7 C6 107.9(6) . . ?
C8 C7 Fe1 69.6(3) . . ?
C6 C7 Fe1 70.4(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.5(6) . . ?
C9 C8 Fe1 70.4(4) . . ?
C7 C8 Fe1 70.4(3) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 108.7(6) . . ?
C8 C9 Fe1 70.4(3) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe1 C9 H9 125.6 . . ?
C9 C10 C6 107.1(6) . . ?
C9 C10 Fe1 69.7(3) . . ?
C6 C10 Fe1 70.5(3) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 117.6(5) . . ?
C12 C11 P1 124.6(4) . . ?
C16 C11 P1 117.7(4) . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 118.0(5) . . ?
C18 C17 P1 123.6(4) . . ?
C22 C17 P1 118.4(5) . . ?
C17 C18 C19 122.8(6) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 117.8(8) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 C21 123.8(8) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C22 118.4(7) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C17 C22 C21 118.9(7) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C27 C23 C24 106.9(3) . . ?
C27 C23 Fe2 69.6(2) . . ?
C24 C23 Fe2 69.5(2) . . ?
C27 C23 Hg1 127.0(3) . . ?
C24 C23 Hg1 125.5(3) . . ?
Fe2 C23 Hg1 119.75(17) . . ?
C25 C24 C23 108.6(3) . . ?
C25 C24 P2 129.1(3) . . ?
C23 C24 P2 122.3(3) . . ?
C25 C24 Fe2 69.8(2) . . ?
C23 C24 Fe2 69.7(2) . . ?
P2 C24 Fe2 125.73(19) . . ?
C26 C25 C24 107.8(3) . . ?
C26 C25 Fe2 69.6(2) . . ?
C24 C25 Fe2 69.5(2) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Fe2 C25 H25 126.1 . . ?
C25 C26 C27 108.1(4) . . ?
C25 C26 Fe2 70.0(2) . . ?
C27 C26 Fe2 69.7(2) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Fe2 C26 H26 125.9 . . ?
C23 C27 C26 108.5(3) . . ?
C23 C27 Fe2 69.7(2) . . ?
C26 C27 Fe2 69.6(2) . . ?
C23 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
Fe2 C27 H27 125.7 . . ?
C29 C28 C32 107.3(5) . . ?
C29 C28 Fe2 69.8(3) . . ?
C32 C28 Fe2 69.2(3) . . ?
C29 C28 H28 126.4 . . ?
C32 C28 H28 126.4 . . ?
Fe2 C28 H28 126.4 . . ?
C30 C29 C28 108.1(5) . . ?
C30 C29 Fe2 70.1(3) . . ?
C28 C29 Fe2 69.9(3) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Fe2 C29 H29 126.0 . . ?
C29 C30 C31 108.7(5) . . ?
C29 C30 Fe2 69.9(3) . . ?
C31 C30 Fe2 69.8(3) . . ?
C29 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
Fe2 C30 H30 125.7 . . ?
C32 C31 C30 107.6(5) . . ?
C32 C31 Fe2 69.5(3) . . ?
C30 C31 Fe2 70.1(3) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
Fe2 C31 H31 126.2 . . ?
C31 C32 C28 108.3(5) . . ?
C31 C32 Fe2 70.3(3) . . ?
C28 C32 Fe2 70.1(3) . . ?
C31 C32 H32 125.8 . . ?
C28 C32 H32 125.8 . . ?
Fe2 C32 H32 125.8 . . ?
C34 C33 C38 118.1(4) . . ?
C34 C33 P2 124.4(3) . . ?
C38 C33 P2 117.6(3) . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.7(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.1(5) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C44 C39 C40 117.1(4) . . ?
C44 C39 P2 124.1(3) . . ?
C40 C39 P2 118.7(3) . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 120.5(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / hexanes'
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1935850'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-08-15 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         '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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.669(4)
_cell_length_b                   10.733(2)
_cell_length_c                   17.663(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.85(3)
_cell_angle_gamma                90
_cell_volume                     4047.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      68.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             2268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.040
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.266
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_T_max  0.398
_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            19025
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         68.781
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             6757
_reflns_number_gt                6321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.834
_reflns_Friedel_fraction_full    0.851

_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)] 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_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)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6757
_refine_ls_number_parameters     502
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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 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 . .


_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 2.080(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 . ?

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 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 . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexanes'
