# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rossa26
_database_code_depnum_ccdc_archive 'CCDC 1983850'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-07-02 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_structural     
'[{(Cp)Fe(C5H3-cyclo-CNC(HiPr)CH2O)-Pd}2 Cl (PPh2)]'
_chemical_formula_moiety         'C44 H46 Cl Fe2 N2 O2 P Pd2'
_chemical_formula_sum            'C44 H46 Cl Fe2 N2 O2 P Pd2'
_chemical_formula_weight         1025.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   12.18010(12)
_cell_length_b                   12.77485(10)
_cell_length_c                   25.8213(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4017.77(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    122878
_cell_measurement_theta_min      2.2240
_cell_measurement_theta_max      34.1400

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number            138243
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9215
_reflns_number_gt                9126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+1.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 4033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9215
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0378
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_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
Cl Cl 0.38011(5) 0.60864(4) 0.48812(2) 0.01762(12) Uani 1 1 d . . . . .
Pd1 Pd 0.48321(2) 0.51337(2) 0.55352(2) 0.01141(4) Uani 1 1 d . . . . .
Fe1 Fe 0.52674(3) 0.32572(3) 0.65772(2) 0.01404(7) Uani 1 1 d . . . . .
C1 C 0.57067(19) 0.45027(18) 0.61087(9) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.53346(18) 0.48408(18) 0.66143(9) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.6003(2) 0.4392(2) 0.70110(10) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.592519 0.448204 0.736655 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6811(2) 0.3779(2) 0.67532(10) 0.0209(5) Uani 1 1 d . . . . .
H4 H 0.736729 0.340023 0.691392 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6629(2) 0.3840(2) 0.62060(10) 0.0184(5) Uani 1 1 d . . . . .
H5 H 0.704496 0.350296 0.595420 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4024(2) 0.2478(2) 0.62088(10) 0.0234(6) Uani 1 1 d . . . . .
H6 H 0.366568 0.268769 0.590814 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3709(2) 0.2733(2) 0.67257(11) 0.0230(5) Uani 1 1 d . . . . .
H7 H 0.311136 0.314233 0.682165 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4469(2) 0.2252(2) 0.70678(10) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.445410 0.228785 0.742743 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5256(2) 0.1705(2) 0.67658(10) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.584645 0.132240 0.689288 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4983(3) 0.1846(2) 0.62351(10) 0.0254(6) Uani 1 1 d . . . . .
H10 H 0.536506 0.157239 0.595425 0.031 Uiso 1 1 calc R U . . .
Pd2 Pd 0.44667(2) 0.47892(2) 0.42648(2) 0.01102(4) Uani 1 1 d . . . . .
Fe2 Fe 0.57460(3) 0.40761(3) 0.30459(2) 0.01410(7) Uani 1 1 d . . . . .
C11 C 0.49429(19) 0.37407(17) 0.37360(9) 0.0135(4) Uani 1 1 d . . . . .
C12 C 0.42182(19) 0.37234(18) 0.32935(9) 0.0147(4) Uani 1 1 d . . . . .
C13 C 0.4576(2) 0.29625(18) 0.29237(9) 0.0177(5) Uani 1 1 d . . . . .
H13 H 0.424914 0.280527 0.260773 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5537(2) 0.24943(18) 0.31380(9) 0.0174(5) Uani 1 1 d . . . . .
H14 H 0.594832 0.196545 0.298455 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5764(2) 0.29735(18) 0.36303(9) 0.0147(4) Uani 1 1 d . . . . .
H15 H 0.635266 0.280987 0.384518 0.018 Uiso 1 1 calc R U . . .
C16 C 0.6502(2) 0.5498(2) 0.31491(11) 0.0227(5) Uani 1 1 d . . . . .
H16 H 0.652133 0.588945 0.345252 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5691(2) 0.5564(2) 0.27546(11) 0.0291(6) Uani 1 1 d . . . . .
H17 H 0.508174 0.600252 0.275659 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5973(2) 0.4843(3) 0.23564(10) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.558413 0.473123 0.205145 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6954(2) 0.4325(2) 0.25076(10) 0.0252(6) Uani 1 1 d . . . . .
H19 H 0.732010 0.381234 0.231879 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7279(2) 0.4725(2) 0.29967(9) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.789299 0.451886 0.318489 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4416(2) 0.55615(18) 0.66109(9) 0.0148(4) Uani 1 1 d . . . . .
N22 N 0.40263(17) 0.58618(16) 0.61732(8) 0.0144(4) Uani 1 1 d . . . . .
C23 C 0.3083(2) 0.65567(18) 0.62688(9) 0.0162(5) Uani 1 1 d . . . . .
H23 H 0.319456 0.722125 0.608663 0.019 Uiso 1 1 calc R U . . .
C24 C 0.3168(2) 0.6740(2) 0.68606(10) 0.0194(5) Uani 1 1 d . . . . .
H24A H 0.342088 0.744425 0.693411 0.023 Uiso 1 1 calc R U . . .
H24B H 0.246081 0.663613 0.702596 0.023 Uiso 1 1 calc R U . . .
O25 O 0.39657(15) 0.59624(14) 0.70426(6) 0.0182(3) Uani 1 1 d . . . . .
P P 0.57271(5) 0.43951(4) 0.48688(2) 0.01140(11) Uani 1 1 d . . . . .
C31 C 0.5995(2) 0.29943(18) 0.49064(9) 0.0129(4) Uani 1 1 d . . . . .
C32 C 0.5113(2) 0.23134(18) 0.48377(9) 0.0165(4) Uani 1 1 d . . . . .
H32 H 0.442226 0.258760 0.476497 0.020 Uiso 1 1 calc R U . . .
C33 C 0.5239(2) 0.12370(19) 0.48752(9) 0.0196(5) Uani 1 1 d . . . . .
H33 H 0.463974 0.079507 0.482912 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6281(2) 0.08229(19) 0.49837(10) 0.0206(5) Uani 1 1 d . . . . .
H34 H 0.637400 0.010338 0.501666 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7166(2) 0.1485(2) 0.50411(11) 0.0220(5) Uani 1 1 d . . . . .
H35 H 0.785900 0.120678 0.510457 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7034(2) 0.2571(2) 0.50051(10) 0.0178(5) Uani 1 1 d . . . . .
H36 H 0.763556 0.301100 0.504661 0.021 Uiso 1 1 calc R U . . .
C41 C 0.70675(17) 0.50159(17) 0.47777(9) 0.0126(4) Uani 1 1 d . . . . .
C42 C 0.76814(19) 0.4851(2) 0.43276(9) 0.0175(5) Uani 1 1 d . . . . .
H42 H 0.743741 0.437505 0.408038 0.021 Uiso 1 1 calc R U . . .
C43 C 0.8658(2) 0.5396(2) 0.42480(10) 0.0205(5) Uani 1 1 d . . . . .
H43 H 0.906010 0.528627 0.394667 0.025 Uiso 1 1 calc R U . . .
C44 C 0.9034(2) 0.61035(19) 0.46158(10) 0.0191(5) Uani 1 1 d . . . . .
H44 H 0.967838 0.647630 0.455818 0.023 Uiso 1 1 calc R U . . .
C45 C 0.8446(2) 0.6251(2) 0.50681(11) 0.0206(5) Uani 1 1 d . . . . .
H45 H 0.870739 0.670927 0.531946 0.025 Uiso 1 1 calc R U . . .
C46 C 0.7466(2) 0.57168(19) 0.51484(10) 0.0187(5) Uani 1 1 d . . . . .
H46 H 0.707119 0.582717 0.545190 0.022 Uiso 1 1 calc R U . . .
C121 C 0.33450(19) 0.44855(18) 0.32944(9) 0.0141(4) Uani 1 1 d . . . . .
N122 N 0.31833(16) 0.50574(15) 0.36964(8) 0.0141(4) Uani 1 1 d . . . . .
C123 C 0.2205(2) 0.57146(19) 0.35983(10) 0.0163(5) Uani 1 1 d . . . . .
H123 H 0.158133 0.541559 0.378719 0.020 Uiso 1 1 calc R U . . .
C124 C 0.2015(2) 0.55483(19) 0.30125(10) 0.0190(5) Uani 1 1 d . . . . .
H12A H 0.124397 0.542925 0.293981 0.023 Uiso 1 1 calc R U . . .
H12B H 0.226222 0.615148 0.281631 0.023 Uiso 1 1 calc R U . . .
O125 O 0.26689(14) 0.46210(14) 0.28844(7) 0.0183(4) Uani 1 1 d . . . . .
C127 C 0.2341(2) 0.6855(2) 0.37626(10) 0.0202(5) Uani 1 1 d . . . . .
H127 H 0.239440 0.686551 0.414127 0.024 Uiso 1 1 calc R U . . .
C128 C 0.3384(2) 0.7345(2) 0.35515(13) 0.0299(6) Uani 1 1 d . . . . .
H12C H 0.343176 0.805899 0.366484 0.045 Uiso 1 1 calc R U . . .
H12D H 0.400828 0.696207 0.367606 0.045 Uiso 1 1 calc R U . . .
H12E H 0.337046 0.732302 0.317989 0.045 Uiso 1 1 calc R U . . .
C129 C 0.1317(3) 0.7480(2) 0.36145(11) 0.0270(6) Uani 1 1 d . . . . .
H12F H 0.067772 0.714400 0.375539 0.041 Uiso 1 1 calc R U . . .
H12G H 0.137310 0.817660 0.375102 0.041 Uiso 1 1 calc R U . . .
H12H H 0.125579 0.751047 0.324414 0.041 Uiso 1 1 calc R U . . .
C231 C 0.2015(2) 0.6046(2) 0.60793(10) 0.0197(5) Uani 1 1 d . . . . .
H231 H 0.211474 0.588290 0.571144 0.024 Uiso 1 1 calc R U . . .
C232 C 0.1759(2) 0.5023(2) 0.63536(12) 0.0275(6) Uani 1 1 d . . . . .
H23A H 0.237373 0.455743 0.632246 0.041 Uiso 1 1 calc R U . . .
H23B H 0.161631 0.515815 0.671313 0.041 Uiso 1 1 calc R U . . .
H23C H 0.112350 0.470691 0.619862 0.041 Uiso 1 1 calc R U . . .
C233 C 0.1054(2) 0.6819(3) 0.61182(13) 0.0336(7) Uani 1 1 d . . . . .
H23D H 0.124093 0.745591 0.594166 0.050 Uiso 1 1 calc R U . . .
H23E H 0.041359 0.651672 0.596140 0.050 Uiso 1 1 calc R U . . .
H23F H 0.090641 0.696797 0.647591 0.050 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
Cl Pd1 2.4308(6) . ?
Cl Pd2 2.4366(6) . ?
Pd1 C1 1.995(2) . ?
Pd1 N22 2.131(2) . ?
Pd1 P 2.2447(6) . ?
Fe1 C2 2.027(2) . ?
Fe1 C10 2.037(3) . ?
Fe1 C3 2.039(2) . ?
Fe1 C9 2.041(3) . ?
Fe1 C4 2.046(3) . ?
Fe1 C6 2.047(3) . ?
Fe1 C7 2.049(3) . ?
Fe1 C8 2.050(3) . ?
Fe1 C5 2.055(3) . ?
Fe1 C1 2.069(2) . ?
C1 C5 1.429(3) . ?
C1 C2 1.448(3) . ?
C2 C3 1.429(3) . ?
C2 C21 1.449(3) . ?
C3 C4 1.423(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.433(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.421(4) . ?
C6 C7 1.426(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.420(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.421(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
Pd2 C11 1.999(2) . ?
Pd2 N122 2.1714(19) . ?
Pd2 P 2.2457(6) . ?
Fe2 C12 2.019(2) . ?
Fe2 C13 2.038(2) . ?
Fe2 C17 2.045(3) . ?
Fe2 C20 2.047(3) . ?
Fe2 C19 2.049(3) . ?
Fe2 C14 2.051(2) . ?
Fe2 C18 2.051(3) . ?
Fe2 C16 2.054(3) . ?
Fe2 C15 2.064(2) . ?
Fe2 C11 2.077(2) . ?
C11 C15 1.427(3) . ?
C11 C12 1.444(3) . ?
C12 C13 1.431(3) . ?
C12 C121 1.442(3) . ?
C13 C14 1.425(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.438(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.421(4) . ?
C16 C20 1.423(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.422(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.421(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.419(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N22 1.284(3) . ?
C21 O25 1.344(3) . ?
N22 C23 1.473(3) . ?
C23 C231 1.535(3) . ?
C23 C24 1.549(3) . ?
C23 H23 0.9800 . ?
C24 O25 1.467(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
P C31 1.822(2) . ?
P C41 1.830(2) . ?
C31 C32 1.394(4) . ?
C31 C36 1.399(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.398(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C121 N122 1.285(3) . ?
C121 O125 1.352(3) . ?
N122 C123 1.480(3) . ?
C123 C127 1.527(3) . ?
C123 C124 1.545(3) . ?
C123 H123 0.9800 . ?
C124 O125 1.465(3) . ?
C124 H12A 0.9700 . ?
C124 H12B 0.9700 . ?
C127 C128 1.517(4) . ?
C127 C129 1.529(4) . ?
C127 H127 0.9800 . ?
C128 H12C 0.9600 . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C129 H12F 0.9600 . ?
C129 H12G 0.9600 . ?
C129 H12H 0.9600 . ?
C231 C232 1.519(4) . ?
C231 C233 1.535(4) . ?
C231 H231 0.9800 . ?
C232 H23A 0.9600 . ?
C232 H23B 0.9600 . ?
C232 H23C 0.9600 . ?
C233 H23D 0.9600 . ?
C233 H23E 0.9600 . ?
C233 H23F 0.9600 . ?

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
Pd1 Cl Pd2 86.641(18) . . ?
C1 Pd1 N22 81.28(9) . . ?
C1 Pd1 P 98.04(7) . . ?
N22 Pd1 P 178.25(6) . . ?
C1 Pd1 Cl 173.74(7) . . ?
N22 Pd1 Cl 94.62(6) . . ?
P Pd1 Cl 85.92(2) . . ?
C2 Fe1 C10 155.58(10) . . ?
C2 Fe1 C3 41.14(9) . . ?
C10 Fe1 C3 160.38(11) . . ?
C2 Fe1 C9 163.39(10) . . ?
C10 Fe1 C9 40.79(11) . . ?
C3 Fe1 C9 124.22(11) . . ?
C2 Fe1 C4 68.12(10) . . ?
C10 Fe1 C4 122.74(12) . . ?
C3 Fe1 C4 40.78(11) . . ?
C9 Fe1 C4 105.65(11) . . ?
C2 Fe1 C6 122.49(10) . . ?
C10 Fe1 C6 40.73(12) . . ?
C3 Fe1 C6 157.83(11) . . ?
C9 Fe1 C6 68.49(11) . . ?
C4 Fe1 C6 160.33(12) . . ?
C2 Fe1 C7 110.78(10) . . ?
C10 Fe1 C7 68.55(12) . . ?
C3 Fe1 C7 122.45(11) . . ?
C9 Fe1 C7 68.37(11) . . ?
C4 Fe1 C7 156.39(11) . . ?
C6 Fe1 C7 40.76(11) . . ?
C2 Fe1 C8 128.00(10) . . ?
C10 Fe1 C8 68.44(11) . . ?
C3 Fe1 C8 108.33(10) . . ?
C9 Fe1 C8 40.58(11) . . ?
C4 Fe1 C8 120.19(11) . . ?
C6 Fe1 C8 68.37(11) . . ?
C7 Fe1 C8 40.54(11) . . ?
C2 Fe1 C5 68.14(10) . . ?
C10 Fe1 C5 104.82(11) . . ?
C3 Fe1 C5 69.15(10) . . ?
C9 Fe1 C5 117.96(11) . . ?
C4 Fe1 C5 40.88(10) . . ?
C6 Fe1 C5 123.82(11) . . ?
C7 Fe1 C5 162.41(11) . . ?
C8 Fe1 C5 153.93(11) . . ?
C2 Fe1 C1 41.38(9) . . ?
C10 Fe1 C1 118.10(10) . . ?
C3 Fe1 C1 70.18(10) . . ?
C9 Fe1 C1 152.63(11) . . ?
C4 Fe1 C1 69.01(10) . . ?
C6 Fe1 C1 107.07(10) . . ?
C7 Fe1 C1 126.89(10) . . ?
C8 Fe1 C1 165.03(10) . . ?
C5 Fe1 C1 40.54(9) . . ?
C5 C1 C2 105.3(2) . . ?
C5 C1 Pd1 142.17(18) . . ?
C2 C1 Pd1 112.45(17) . . ?
C5 C1 Fe1 69.22(14) . . ?
C2 C1 Fe1 67.75(13) . . ?
Pd1 C1 Fe1 127.36(12) . . ?
C3 C2 C1 110.4(2) . . ?
C3 C2 C21 134.4(2) . . ?
C1 C2 C21 115.20(19) . . ?
C3 C2 Fe1 69.89(14) . . ?
C1 C2 Fe1 70.87(14) . . ?
C21 C2 Fe1 127.05(16) . . ?
C4 C3 C2 106.2(2) . . ?
C4 C3 Fe1 69.87(14) . . ?
C2 C3 Fe1 68.97(13) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.9(2) . . ?
C3 C4 Fe1 69.35(14) . . ?
C5 C4 Fe1 69.91(14) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 C4 109.1(2) . . ?
C1 C5 Fe1 70.25(14) . . ?
C4 C5 Fe1 69.21(14) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 126.7 . . ?
C10 C6 C7 107.8(2) . . ?
C10 C6 Fe1 69.27(15) . . ?
C7 C6 Fe1 69.70(15) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.5 . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 69.75(15) . . ?
C6 C7 Fe1 69.55(15) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 69.40(15) . . ?
C7 C8 Fe1 69.71(15) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 70.02(15) . . ?
C10 C9 Fe1 69.45(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe1 69.76(15) . . ?
C6 C10 Fe1 70.00(14) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.8 . . ?
C11 Pd2 N122 81.54(8) . . ?
C11 Pd2 P 97.23(7) . . ?
N122 Pd2 P 175.54(6) . . ?
C11 Pd2 Cl 176.97(7) . . ?
N122 Pd2 Cl 95.43(5) . . ?
P Pd2 Cl 85.76(2) . . ?
C12 Fe2 C13 41.30(9) . . ?
C12 Fe2 C17 107.08(11) . . ?
C13 Fe2 C17 124.68(11) . . ?
C12 Fe2 C20 161.98(10) . . ?
C13 Fe2 C20 155.63(10) . . ?
C17 Fe2 C20 68.31(12) . . ?
C12 Fe2 C19 155.73(10) . . ?
C13 Fe2 C19 120.36(11) . . ?
C17 Fe2 C19 68.28(12) . . ?
C20 Fe2 C19 40.53(10) . . ?
C12 Fe2 C14 68.20(10) . . ?
C13 Fe2 C14 40.81(10) . . ?
C17 Fe2 C14 162.63(11) . . ?
C20 Fe2 C14 121.33(11) . . ?
C19 Fe2 C14 108.72(11) . . ?
C12 Fe2 C18 120.39(10) . . ?
C13 Fe2 C18 107.06(11) . . ?
C17 Fe2 C18 40.63(13) . . ?
C20 Fe2 C18 68.26(11) . . ?
C19 Fe2 C18 40.57(12) . . ?
C14 Fe2 C18 126.04(12) . . ?
C12 Fe2 C16 124.73(10) . . ?
C13 Fe2 C16 161.97(11) . . ?
C17 Fe2 C16 40.58(12) . . ?
C20 Fe2 C16 40.60(11) . . ?
C19 Fe2 C16 68.21(11) . . ?
C14 Fe2 C16 155.81(11) . . ?
C18 Fe2 C16 68.26(12) . . ?
C12 Fe2 C15 68.05(9) . . ?
C13 Fe2 C15 69.17(10) . . ?
C17 Fe2 C15 154.59(11) . . ?
C20 Fe2 C15 108.17(10) . . ?
C19 Fe2 C15 126.43(11) . . ?
C14 Fe2 C15 40.90(9) . . ?
C18 Fe2 C15 163.56(11) . . ?
C16 Fe2 C15 120.25(10) . . ?
C12 Fe2 C11 41.25(9) . . ?
C13 Fe2 C11 70.10(9) . . ?
C17 Fe2 C11 119.45(11) . . ?
C20 Fe2 C11 124.49(10) . . ?
C19 Fe2 C11 162.17(11) . . ?
C14 Fe2 C11 68.82(9) . . ?
C18 Fe2 C11 155.03(11) . . ?
C16 Fe2 C11 106.40(10) . . ?
C15 Fe2 C11 40.31(9) . . ?
C15 C11 C12 105.47(19) . . ?
C15 C11 Pd2 142.60(18) . . ?
C12 C11 Pd2 111.92(16) . . ?
C15 C11 Fe2 69.35(13) . . ?
C12 C11 Fe2 67.19(13) . . ?
Pd2 C11 Fe2 125.76(11) . . ?
C13 C12 C121 133.2(2) . . ?
C13 C12 C11 110.6(2) . . ?
C121 C12 C11 116.1(2) . . ?
C13 C12 Fe2 70.07(14) . . ?
C121 C12 Fe2 121.99(17) . . ?
C11 C12 Fe2 71.56(13) . . ?
C14 C13 C12 106.0(2) . . ?
C14 C13 Fe2 70.07(14) . . ?
C12 C13 Fe2 68.63(13) . . ?
C14 C13 H13 127.0 . . ?
C12 C13 H13 127.0 . . ?
Fe2 C13 H13 125.9 . . ?
C13 C14 C15 108.8(2) . . ?
C13 C14 Fe2 69.12(13) . . ?
C15 C14 Fe2 70.06(13) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 H14 125.6 . . ?
Fe2 C14 H14 126.8 . . ?
C11 C15 C14 109.0(2) . . ?
C11 C15 Fe2 70.34(13) . . ?
C14 C15 Fe2 69.04(13) . . ?
C11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
Fe2 C15 H15 126.7 . . ?
C17 C16 C20 107.8(2) . . ?
C17 C16 Fe2 69.39(16) . . ?
C20 C16 Fe2 69.45(15) . . ?
C17 C16 H16 126.1 . . ?
C20 C16 H16 126.1 . . ?
Fe2 C16 H16 126.6 . . ?
C16 C17 C18 108.2(3) . . ?
C16 C17 Fe2 70.03(15) . . ?
C18 C17 Fe2 69.90(16) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe2 C17 H17 125.7 . . ?
C19 C18 C17 107.8(2) . . ?
C19 C18 Fe2 69.65(15) . . ?
C17 C18 Fe2 69.47(15) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe2 C18 H18 126.4 . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 Fe2 69.66(15) . . ?
C18 C19 Fe2 69.78(15) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe2 C19 H19 126.2 . . ?
C19 C20 C16 108.1(2) . . ?
C19 C20 Fe2 69.81(15) . . ?
C16 C20 Fe2 69.95(15) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe2 C20 H20 125.9 . . ?
N22 C21 O25 117.7(2) . . ?
N22 C21 C2 118.7(2) . . ?
O25 C21 C2 123.5(2) . . ?
C21 N22 C23 108.72(19) . . ?
C21 N22 Pd1 112.32(16) . . ?
C23 N22 Pd1 138.74(16) . . ?
N22 C23 C231 110.57(19) . . ?
N22 C23 C24 101.78(19) . . ?
C231 C23 C24 115.8(2) . . ?
N22 C23 H23 109.5 . . ?
C231 C23 H23 109.5 . . ?
C24 C23 H23 109.5 . . ?
O25 C24 C23 104.94(19) . . ?
O25 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
O25 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C21 O25 C24 105.23(18) . . ?
C31 P C41 105.84(10) . . ?
C31 P Pd1 117.32(8) . . ?
C41 P Pd1 110.46(7) . . ?
C31 P Pd2 112.30(8) . . ?
C41 P Pd2 115.05(7) . . ?
Pd1 P Pd2 96.09(2) . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P 117.93(18) . . ?
C36 C31 P 123.44(19) . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C46 C41 C42 118.7(2) . . ?
C46 C41 P 119.95(17) . . ?
C42 C41 P 121.23(17) . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
N122 C121 O125 117.8(2) . . ?
N122 C121 C12 119.9(2) . . ?
O125 C121 C12 122.3(2) . . ?
C121 N122 C123 107.93(19) . . ?
C121 N122 Pd2 110.25(15) . . ?
C123 N122 Pd2 141.72(16) . . ?
N122 C123 C127 114.0(2) . . ?
N122 C123 C124 102.12(19) . . ?
C127 C123 C124 114.8(2) . . ?
N122 C123 H123 108.5 . . ?
C127 C123 H123 108.5 . . ?
C124 C123 H123 108.5 . . ?
O125 C124 C123 104.54(19) . . ?
O125 C124 H12A 110.8 . . ?
C123 C124 H12A 110.8 . . ?
O125 C124 H12B 110.8 . . ?
C123 C124 H12B 110.8 . . ?
H12A C124 H12B 108.9 . . ?
C121 O125 C124 104.93(18) . . ?
C128 C127 C123 112.6(2) . . ?
C128 C127 C129 112.2(2) . . ?
C123 C127 C129 109.9(2) . . ?
C128 C127 H127 107.3 . . ?
C123 C127 H127 107.3 . . ?
C129 C127 H127 107.3 . . ?
C127 C128 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
H12C C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12C C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C232 C231 C233 111.5(2) . . ?
C232 C231 C23 113.0(2) . . ?
C233 C231 C23 110.6(2) . . ?
C232 C231 H231 107.1 . . ?
C233 C231 H231 107.1 . . ?
C23 C231 H231 107.1 . . ?
C231 C232 H23A 109.5 . . ?
C231 C232 H23B 109.5 . . ?
H23A C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C233 H23D 109.5 . . ?
C231 C233 H23E 109.5 . . ?
H23D C233 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?

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 -0.5(3) . . . . ?
Pd1 C1 C2 C3 -178.43(16) . . . . ?
Fe1 C1 C2 C3 58.86(17) . . . . ?
C5 C1 C2 C21 177.8(2) . . . . ?
Pd1 C1 C2 C21 -0.1(3) . . . . ?
Fe1 C1 C2 C21 -122.80(19) . . . . ?
C5 C1 C2 Fe1 -59.36(16) . . . . ?
Pd1 C1 C2 Fe1 122.71(14) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C21 C2 C3 C4 -177.1(3) . . . . ?
Fe1 C2 C3 C4 60.27(17) . . . . ?
C1 C2 C3 Fe1 -59.44(17) . . . . ?
C21 C2 C3 Fe1 122.7(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
Fe1 C3 C4 C5 58.85(18) . . . . ?
C2 C3 C4 Fe1 -59.68(16) . . . . ?
C2 C1 C5 C4 0.0(3) . . . . ?
Pd1 C1 C5 C4 176.9(2) . . . . ?
Fe1 C1 C5 C4 -58.42(18) . . . . ?
C2 C1 C5 Fe1 58.40(15) . . . . ?
Pd1 C1 C5 Fe1 -124.7(3) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
Fe1 C4 C5 C1 59.05(18) . . . . ?
C3 C4 C5 Fe1 -58.51(18) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
Fe1 C6 C7 C8 -59.41(18) . . . . ?
C10 C6 C7 Fe1 58.98(18) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
Fe1 C7 C8 C9 -58.95(19) . . . . ?
C6 C7 C8 Fe1 59.28(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
Fe1 C8 C9 C10 -59.24(19) . . . . ?
C7 C8 C9 Fe1 59.14(18) . . . . ?
C8 C9 C10 C6 -0.2(3) . . . . ?
Fe1 C9 C10 C6 -59.76(18) . . . . ?
C8 C9 C10 Fe1 59.60(19) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 59.61(19) . . . . ?
C7 C6 C10 Fe1 -59.25(18) . . . . ?
C15 C11 C12 C13 0.3(3) . . . . ?
Pd2 C11 C12 C13 -179.68(16) . . . . ?
Fe2 C11 C12 C13 59.38(17) . . . . ?
C15 C11 C12 C121 -176.4(2) . . . . ?
Pd2 C11 C12 C121 3.6(3) . . . . ?
Fe2 C11 C12 C121 -117.3(2) . . . . ?
C15 C11 C12 Fe2 -59.11(15) . . . . ?
Pd2 C11 C12 Fe2 120.94(13) . . . . ?
C121 C12 C13 C14 176.1(2) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
Fe2 C12 C13 C14 60.45(17) . . . . ?
C121 C12 C13 Fe2 115.6(3) . . . . ?
C11 C12 C13 Fe2 -60.27(16) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
Fe2 C13 C14 C15 58.95(17) . . . . ?
C12 C13 C14 Fe2 -59.50(16) . . . . ?
C12 C11 C15 C14 -0.6(3) . . . . ?
Pd2 C11 C15 C14 179.3(2) . . . . ?
Fe2 C11 C15 C14 -58.32(16) . . . . ?
C12 C11 C15 Fe2 57.71(15) . . . . ?
Pd2 C11 C15 Fe2 -122.4(3) . . . . ?
C13 C14 C15 C11 0.7(3) . . . . ?
Fe2 C14 C15 C11 59.12(16) . . . . ?
C13 C14 C15 Fe2 -58.37(17) . . . . ?
C20 C16 C17 C18 -0.7(3) . . . . ?
Fe2 C16 C17 C18 -59.73(19) . . . . ?
C20 C16 C17 Fe2 59.04(17) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
Fe2 C17 C18 C19 -59.3(2) . . . . ?
C16 C17 C18 Fe2 59.81(18) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
Fe2 C18 C19 C20 -59.33(19) . . . . ?
C17 C18 C19 Fe2 59.19(19) . . . . ?
C18 C19 C20 C16 -0.3(3) . . . . ?
Fe2 C19 C20 C16 -59.69(18) . . . . ?
C18 C19 C20 Fe2 59.40(19) . . . . ?
C17 C16 C20 C19 0.6(3) . . . . ?
Fe2 C16 C20 C19 59.61(18) . . . . ?
C17 C16 C20 Fe2 -59.01(18) . . . . ?
C3 C2 C21 N22 176.1(3) . . . . ?
C1 C2 C21 N22 -1.7(3) . . . . ?
Fe1 C2 C21 N22 -86.1(3) . . . . ?
C3 C2 C21 O25 -1.7(4) . . . . ?
C1 C2 C21 O25 -179.6(2) . . . . ?
Fe1 C2 C21 O25 96.1(2) . . . . ?
O25 C21 N22 C23 -3.9(3) . . . . ?
C2 C21 N22 C23 178.1(2) . . . . ?
O25 C21 N22 Pd1 -179.50(16) . . . . ?
C2 C21 N22 Pd1 2.5(3) . . . . ?
C21 N22 C23 C231 -113.5(2) . . . . ?
Pd1 N22 C23 C231 60.3(3) . . . . ?
C21 N22 C23 C24 10.1(2) . . . . ?
Pd1 N22 C23 C24 -176.14(18) . . . . ?
N22 C23 C24 O25 -12.3(2) . . . . ?
C231 C23 C24 O25 107.6(2) . . . . ?
N22 C21 O25 C24 -4.7(3) . . . . ?
C2 C21 O25 C24 173.1(2) . . . . ?
C23 C24 O25 C21 10.6(2) . . . . ?
C41 P C31 C32 -163.25(18) . . . . ?
Pd1 P C31 C32 73.0(2) . . . . ?
Pd2 P C31 C32 -37.0(2) . . . . ?
C41 P C31 C36 17.4(2) . . . . ?
Pd1 P C31 C36 -106.4(2) . . . . ?
Pd2 P C31 C36 143.68(19) . . . . ?
C36 C31 C32 C33 1.3(4) . . . . ?
P C31 C32 C33 -178.09(19) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
P C31 C36 C35 178.3(2) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C31 P C41 C46 -118.25(19) . . . . ?
Pd1 P C41 C46 9.7(2) . . . . ?
Pd2 P C41 C46 117.13(18) . . . . ?
C31 P C41 C42 65.5(2) . . . . ?
Pd1 P C41 C42 -166.55(17) . . . . ?
Pd2 P C41 C42 -59.1(2) . . . . ?
C46 C41 C42 C43 -1.5(3) . . . . ?
P C41 C42 C43 174.83(19) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C46 -1.9(4) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
P C41 C46 C45 -175.5(2) . . . . ?
C13 C12 C121 N122 177.5(2) . . . . ?
C11 C12 C121 N122 -6.8(3) . . . . ?
Fe2 C12 C121 N122 -90.5(3) . . . . ?
C13 C12 C121 O125 -1.9(4) . . . . ?
C11 C12 C121 O125 173.8(2) . . . . ?
Fe2 C12 C121 O125 90.1(2) . . . . ?
O125 C121 N122 C123 2.6(3) . . . . ?
C12 C121 N122 C123 -176.8(2) . . . . ?
O125 C121 N122 Pd2 -174.64(16) . . . . ?
C12 C121 N122 Pd2 6.0(3) . . . . ?
C121 N122 C123 C127 -136.0(2) . . . . ?
Pd2 N122 C123 C127 39.8(3) . . . . ?
C121 N122 C123 C124 -11.6(2) . . . . ?
Pd2 N122 C123 C124 164.3(2) . . . . ?
N122 C123 C124 O125 15.8(2) . . . . ?
C127 C123 C124 O125 139.7(2) . . . . ?
N122 C121 O125 C124 8.3(3) . . . . ?
C12 C121 O125 C124 -172.3(2) . . . . ?
C123 C124 O125 C121 -14.7(2) . . . . ?
N122 C123 C127 C128 50.6(3) . . . . ?
C124 C123 C127 C128 -66.7(3) . . . . ?
N122 C123 C127 C129 176.5(2) . . . . ?
C124 C123 C127 C129 59.2(3) . . . . ?
N22 C23 C231 C232 61.0(3) . . . . ?
C24 C23 C231 C232 -54.0(3) . . . . ?
N22 C23 C231 C233 -173.2(2) . . . . ?
C24 C23 C231 C233 71.8(3) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055

