# 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. 
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#######################################################################

data_fh3_po
_database_code_depnum_ccdc_archive 'CCDC 1951682'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 Fe N O2 P, 0.5 (H2 O)'
_chemical_formula_sum            'C25 H25 Fe N O2.50 P'
_chemical_formula_weight         466.28

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'
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'
P P 0.1023 0.0942 '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'

_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                   8.5987(3)
_cell_length_b                   11.4331(4)
_cell_length_c                   12.2092(5)
_cell_angle_alpha                80.1420(10)
_cell_angle_beta                 71.8480(10)
_cell_angle_gamma                75.2650(10)
_cell_volume                     1097.50(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8731
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.50

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             486
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.94


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            19091
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5020
_reflns_number_gt                4355
_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       'Bruker Instrument Service v2012.12.0.0'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0335P)²+0.5686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5020
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 1.16602(3) 0.24682(2) 0.30671(2) 0.01946(7) Uani 1 1 d . . . . .
P P 0.48363(5) 0.73788(3) 0.31067(3) 0.01543(9) Uani 1 1 d . . . . .
O O 0.83274(16) 0.38428(12) 0.15521(10) 0.0311(3) Uani 1 1 d . . . . .
O1P O 0.37817(14) 0.75843(10) 0.43155(9) 0.0220(2) Uani 1 1 d . . . . .
N N 0.70431(16) 0.37655(11) 0.34689(11) 0.0176(3) Uani 1 1 d . . . . .
H1N H 0.692628 0.333499 0.414179 0.021 Uiso 1 1 d R U . . .
C1 C 0.95693(19) 0.22768(14) 0.27533(14) 0.0179(3) Uani 1 1 d . . . . .
C2 C 1.1021(2) 0.18217(15) 0.18542(15) 0.0232(3) Uani 1 1 d . . . . .
H2 H 1.124047 0.210589 0.105440 0.028 Uiso 1 1 calc R U . . .
C3 C 1.2075(2) 0.08735(15) 0.23648(16) 0.0269(4) Uani 1 1 d . . . . .
H3 H 1.312378 0.041115 0.196576 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1296(2) 0.07325(15) 0.35726(16) 0.0264(4) Uani 1 1 d . . . . .
H4 H 1.173319 0.015959 0.412237 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9745(2) 0.15969(14) 0.38209(15) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.896674 0.170268 0.456323 0.026 Uiso 1 1 calc R U . . .
C6 C 1.1377(3) 0.42728(17) 0.3190(2) 0.0421(5) Uani 1 1 d . . . . .
H6 H 1.040727 0.489062 0.316806 0.051 Uiso 1 1 calc R U . . .
C7 C 1.2727(3) 0.38971(17) 0.2234(2) 0.0377(5) Uani 1 1 d . . . . .
H7 H 1.282608 0.421956 0.145060 0.045 Uiso 1 1 calc R U . . .
C8 C 1.3909(3) 0.29634(18) 0.2628(2) 0.0389(5) Uani 1 1 d . . . . .
H8 H 1.493656 0.254431 0.215758 0.047 Uiso 1 1 calc R U . . .
C9 C 1.3305(3) 0.2761(2) 0.3831(2) 0.0444(5) Uani 1 1 d . . . . .
H9 H 1.385779 0.218605 0.432332 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1716(3) 0.3568(2) 0.4194(2) 0.0514(6) Uani 1 1 d . . . . .
H10 H 1.101594 0.362130 0.496637 0.062 Uiso 1 1 calc R U . . .
C11 C 0.82646(19) 0.33476(14) 0.25467(14) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.57645(19) 0.48474(13) 0.33318(14) 0.0187(3) Uani 1 1 d . . . . .
H12A H 0.483245 0.491030 0.405590 0.022 Uiso 1 1 calc R U . . .
H12B H 0.531074 0.477019 0.270150 0.022 Uiso 1 1 calc R U . . .
C13 C 0.64566(19) 0.60090(13) 0.30491(14) 0.0184(3) Uani 1 1 d . . . . .
H13A H 0.725507 0.600454 0.226402 0.022 Uiso 1 1 calc R U . . .
H13B H 0.708092 0.601235 0.360615 0.022 Uiso 1 1 calc R U . . .
C14 C 0.36074(19) 0.72644(14) 0.21876(14) 0.0186(3) Uani 1 1 d . . . . .
C15 C 0.1876(2) 0.76921(15) 0.25733(16) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.139232 0.803770 0.328985 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0861(2) 0.76136(17) 0.19126(18) 0.0326(4) Uani 1 1 d . . . . .
H16 H -0.031612 0.791061 0.217468 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1558(2) 0.71051(17) 0.08765(17) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.085827 0.705145 0.042690 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3273(2) 0.66721(17) 0.04878(16) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.374625 0.632194 -0.022675 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4302(2) 0.67486(15) 0.11402(14) 0.0237(3) Uani 1 1 d . . . . .
H19 H 0.547773 0.644977 0.087306 0.028 Uiso 1 1 calc R U . . .
C20 C 0.59271(19) 0.85992(13) 0.24699(14) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.6565(2) 0.88628(16) 0.12793(15) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.641344 0.840169 0.075769 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7424(2) 0.97984(17) 0.08528(16) 0.0303(4) Uani 1 1 d . . . . .
H22 H 0.784476 0.998142 0.004034 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7666(2) 1.04610(16) 0.16039(17) 0.0303(4) Uani 1 1 d . . . . .
H23 H 0.827275 1.108930 0.130835 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7030(3) 1.02148(17) 0.27869(17) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.719938 1.067275 0.330388 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6143(2) 0.92955(16) 0.32179(16) 0.0270(4) Uani 1 1 d . . . . .
H25 H 0.568113 0.914181 0.403015 0.032 Uiso 1 1 calc R U . . .
O1W O 1.1424(3) 0.4117(2) -0.0180(2) 0.0369(6) Uani 0.5 1 d . . P . .
H1W H 1.042325 0.422205 0.041374 0.044 Uiso 0.5 1 d R U P . .
H2W H 1.149325 0.478105 -0.059526 0.044 Uiso 0.5 1 d R 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
Fe C1 2.0211(16) . ?
Fe C5 2.0316(16) . ?
Fe C2 2.0321(17) . ?
Fe C10 2.035(2) . ?
Fe C8 2.0381(19) . ?
Fe C9 2.038(2) . ?
Fe C7 2.0387(18) . ?
Fe C6 2.0413(19) . ?
Fe C4 2.0478(17) . ?
Fe C3 2.0495(17) . ?
P O1P 1.4939(11) . ?
P C14 1.8035(16) . ?
P C13 1.8071(15) . ?
P C20 1.8086(16) . ?
O C11 1.2399(19) . ?
N C11 1.338(2) . ?
N C12 1.4556(18) . ?
N H1N 0.8733 . ?
C1 C5 1.429(2) . ?
C1 C2 1.430(2) . ?
C1 C11 1.481(2) . ?
C2 C3 1.416(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.403(3) . ?
C6 C10 1.415(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.534(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.394(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.390(2) . ?
C20 C21 1.394(2) . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O1W H1W 0.9324 . ?
O1W H2W 0.8421 . ?

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 Fe C5 41.29(6) . . ?
C1 Fe C2 41.32(6) . . ?
C5 Fe C2 69.21(7) . . ?
C1 Fe C10 125.31(9) . . ?
C5 Fe C10 108.81(9) . . ?
C2 Fe C10 161.83(9) . . ?
C1 Fe C8 154.20(8) . . ?
C5 Fe C8 162.95(8) . . ?
C2 Fe C8 118.95(8) . . ?
C10 Fe C8 68.34(10) . . ?
C1 Fe C9 163.72(9) . . ?
C5 Fe C9 126.84(8) . . ?
C2 Fe C9 154.38(9) . . ?
C10 Fe C9 41.01(10) . . ?
C8 Fe C9 40.09(9) . . ?
C1 Fe C7 119.41(7) . . ?
C5 Fe C7 155.69(7) . . ?
C2 Fe C7 105.98(8) . . ?
C10 Fe C7 67.98(10) . . ?
C8 Fe C7 40.39(8) . . ?
C9 Fe C7 67.62(9) . . ?
C1 Fe C6 106.87(7) . . ?
C5 Fe C6 121.48(8) . . ?
C2 Fe C6 123.88(8) . . ?
C10 Fe C6 40.62(10) . . ?
C8 Fe C6 68.10(9) . . ?
C9 Fe C6 68.24(9) . . ?
C7 Fe C6 40.24(9) . . ?
C1 Fe C4 68.98(7) . . ?
C5 Fe C4 40.85(6) . . ?
C2 Fe C4 68.50(7) . . ?
C10 Fe C4 122.59(9) . . ?
C8 Fe C4 125.36(8) . . ?
C9 Fe C4 109.21(8) . . ?
C7 Fe C4 161.38(8) . . ?
C6 Fe C4 157.47(9) . . ?
C1 Fe C3 68.92(6) . . ?
C5 Fe C3 68.67(7) . . ?
C2 Fe C3 40.60(7) . . ?
C10 Fe C3 156.94(10) . . ?
C8 Fe C3 106.99(8) . . ?
C9 Fe C3 120.93(8) . . ?
C7 Fe C3 124.01(8) . . ?
C6 Fe C3 160.59(9) . . ?
C4 Fe C3 40.46(7) . . ?
O1P P C14 111.98(7) . . ?
O1P P C13 112.40(7) . . ?
C14 P C13 107.41(7) . . ?
O1P P C20 110.90(7) . . ?
C14 P C20 108.41(7) . . ?
C13 P C20 105.43(7) . . ?
C11 N C12 120.44(13) . . ?
C11 N H1N 119.9 . . ?
C12 N H1N 119.1 . . ?
C5 C1 C2 107.64(14) . . ?
C5 C1 C11 129.36(14) . . ?
C2 C1 C11 122.74(14) . . ?
C5 C1 Fe 69.75(9) . . ?
C2 C1 Fe 69.75(9) . . ?
C11 C1 Fe 121.25(11) . . ?
C3 C2 C1 108.04(15) . . ?
C3 C2 Fe 70.37(10) . . ?
C1 C2 Fe 68.93(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.31(15) . . ?
C2 C3 Fe 69.04(9) . . ?
C4 C3 Fe 69.71(10) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 127.0 . . ?
C3 C4 C5 108.27(15) . . ?
C3 C4 Fe 69.84(10) . . ?
C5 C4 Fe 68.96(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.75(14) . . ?
C4 C5 Fe 70.19(9) . . ?
C1 C5 Fe 68.96(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 C10 107.8(2) . . ?
C7 C6 Fe 69.78(11) . . ?
C10 C6 Fe 69.45(12) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe C6 H6 126.3 . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 Fe 69.98(11) . . ?
C8 C7 Fe 69.78(11) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.0(2) . . ?
C9 C8 Fe 69.96(12) . . ?
C7 C8 Fe 69.83(11) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 125.8 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe 69.95(11) . . ?
C10 C9 Fe 69.36(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.4 . . ?
C6 C10 C9 107.3(2) . . ?
C6 C10 Fe 69.93(12) . . ?
C9 C10 Fe 69.63(12) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
Fe C10 H10 125.7 . . ?
O C11 N 121.70(14) . . ?
O C11 C1 120.63(14) . . ?
N C11 C1 117.66(14) . . ?
N C12 C13 112.04(12) . . ?
N C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 P 112.91(10) . . ?
C12 C13 H13A 109.0 . . ?
P C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
P C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 119.42(15) . . ?
C19 C14 P 123.14(12) . . ?
C15 C14 P 117.42(13) . . ?
C16 C15 C14 120.14(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.08(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.28(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.15(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.92(16) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 119.00(15) . . ?
C25 C20 P 117.61(12) . . ?
C21 C20 P 123.39(13) . . ?
C22 C21 C20 120.19(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.22(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.21(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.82(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.53(16) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
H1W O1W H2W 109.2 . . ?

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 0.02(19) . . . . ?
C11 C1 C2 C3 174.56(15) . . . . ?
Fe C1 C2 C3 59.72(12) . . . . ?
C5 C1 C2 Fe -59.70(11) . . . . ?
C11 C1 C2 Fe 114.84(15) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
Fe C2 C3 C4 58.80(12) . . . . ?
C1 C2 C3 Fe -58.82(11) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
Fe C3 C4 C5 58.41(12) . . . . ?
C2 C3 C4 Fe -58.39(12) . . . . ?
C3 C4 C5 C1 0.00(19) . . . . ?
Fe C4 C5 C1 58.94(11) . . . . ?
C3 C4 C5 Fe -58.95(12) . . . . ?
C2 C1 C5 C4 -0.01(18) . . . . ?
C11 C1 C5 C4 -174.07(16) . . . . ?
Fe C1 C5 C4 -59.71(12) . . . . ?
C2 C1 C5 Fe 59.70(11) . . . . ?
C11 C1 C5 Fe -114.36(17) . . . . ?
C10 C6 C7 C8 0.0(2) . . . . ?
Fe C6 C7 C8 -59.23(13) . . . . ?
C10 C6 C7 Fe 59.24(14) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
Fe C7 C8 C9 -59.81(14) . . . . ?
C6 C7 C8 Fe 59.35(13) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
Fe C8 C9 C10 -59.00(14) . . . . ?
C7 C8 C9 Fe 59.72(14) . . . . ?
C7 C6 C10 C9 0.4(2) . . . . ?
Fe C6 C10 C9 59.88(14) . . . . ?
C7 C6 C10 Fe -59.46(14) . . . . ?
C8 C9 C10 C6 -0.7(2) . . . . ?
Fe C9 C10 C6 -60.07(14) . . . . ?
C8 C9 C10 Fe 59.36(14) . . . . ?
C12 N C11 O -1.8(2) . . . . ?
C12 N C11 C1 177.22(13) . . . . ?
C5 C1 C11 O 178.57(16) . . . . ?
C2 C1 C11 O 5.3(2) . . . . ?
Fe C1 C11 O 90.07(18) . . . . ?
C5 C1 C11 N -0.4(2) . . . . ?
C2 C1 C11 N -173.71(15) . . . . ?
Fe C1 C11 N -88.94(16) . . . . ?
C11 N C12 C13 -72.16(18) . . . . ?
N C12 C13 P -170.54(11) . . . . ?
O1P P C13 C12 70.40(13) . . . . ?
C14 P C13 C12 -53.22(13) . . . . ?
C20 P C13 C12 -168.68(11) . . . . ?
O1P P C14 C19 -161.57(13) . . . . ?
C13 P C14 C19 -37.70(15) . . . . ?
C20 P C14 C19 75.76(15) . . . . ?
O1P P C14 C15 16.87(15) . . . . ?
C13 P C14 C15 140.74(13) . . . . ?
C20 P C14 C15 -105.80(13) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
P C14 C15 C16 -179.10(13) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
P C14 C19 C18 178.85(13) . . . . ?
O1P P C20 C25 21.26(15) . . . . ?
C14 P C20 C25 144.58(13) . . . . ?
C13 P C20 C25 -100.65(14) . . . . ?
O1P P C20 C21 -159.33(13) . . . . ?
C14 P C20 C21 -36.01(15) . . . . ?
C13 P C20 C21 78.76(15) . . . . ?
C25 C20 C21 C22 0.9(2) . . . . ?
P C20 C21 C22 -178.54(13) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C20 1.7(3) . . . . ?
C21 C20 C25 C24 -2.1(3) . . . . ?
P C20 C25 C24 177.34(14) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_fh57
_database_code_depnum_ccdc_archive 'CCDC 1951685'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Fe2 I2 N2 O2 P2 Pd, 2.5(C2 H4 Cl2)'
_chemical_formula_sum            'C55 H58 Cl5 Fe2 I2 N2 O2 P2 Pd'
_chemical_formula_weight         1490.12

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'
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'
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'
I I -0.4742 1.8119 '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                   9.9817(3)
_cell_length_b                   12.5696(3)
_cell_length_c                   24.8429(6)
_cell_angle_alpha                104.1890(10)
_cell_angle_beta                 91.5250(10)
_cell_angle_gamma                106.3400(10)
_cell_volume                     2884.45(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1474
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.843

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38087
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.850
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13212
_reflns_number_gt                11117
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0359P)²+3.6024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13212
_refine_ls_number_parameters     653
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.01401(6) Uani 1 2 d S . P . .
I1 I 0.51248(2) 0.31503(2) 0.42701(2) 0.02496(6) Uani 1 1 d . . . . .
Fe1 Fe 0.58342(5) 0.33274(4) 0.15184(2) 0.02172(10) Uani 1 1 d . . . . .
P1 P 0.63077(7) 0.61730(6) 0.44775(3) 0.01500(14) Uani 1 1 d . . . . .
O1 O 0.4700(2) 0.5682(2) 0.26746(9) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.6952(2) 0.5705(2) 0.27968(10) 0.0184(5) Uani 1 1 d . . . . .
H1N H 0.780246 0.557612 0.264879 0.022 Uiso 1 1 d R U . . .
C1 C 0.5723(3) 0.4945(2) 0.18734(12) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.4460(3) 0.4274(3) 0.15141(13) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.353397 0.410759 0.162237 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4843(4) 0.3908(3) 0.09700(13) 0.0301(7) Uani 1 1 d . . . . .
H3 H 0.421586 0.344695 0.065014 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6326(4) 0.4345(3) 0.09833(13) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.685601 0.423406 0.067358 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6877(3) 0.4978(3) 0.15405(12) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.783948 0.535530 0.166887 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5985(4) 0.2555(3) 0.21377(15) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.589918 0.285415 0.252097 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4879(4) 0.1838(3) 0.17302(16) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.392124 0.156893 0.179109 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5448(4) 0.1590(3) 0.12149(16) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.493772 0.112747 0.086856 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6908(4) 0.2152(3) 0.13057(18) 0.0437(9) Uani 1 1 d . . . . .
H9 H 0.755200 0.213106 0.103116 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7244(4) 0.2752(3) 0.18791(18) 0.0444(10) Uani 1 1 d . . . . .
H10 H 0.815009 0.320473 0.205676 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5750(3) 0.5468(2) 0.24733(12) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.7077(3) 0.6291(3) 0.33905(12) 0.0203(6) Uani 1 1 d . . . . .
H12A H 0.667417 0.693946 0.343681 0.024 Uiso 1 1 calc R U . . .
H12B H 0.808336 0.661229 0.353361 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6330(3) 0.5490(2) 0.37335(11) 0.0185(6) Uani 1 1 d . . . . .
H13A H 0.678698 0.487708 0.370540 0.022 Uiso 1 1 calc R U . . .
H13B H 0.534815 0.511824 0.356431 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8141(3) 0.6707(2) 0.47726(12) 0.0183(6) Uani 1 1 d . . . . .
C15 C 0.9084(3) 0.6113(3) 0.45698(13) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.877838 0.543831 0.426887 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0472(3) 0.6501(3) 0.48050(14) 0.0304(7) Uani 1 1 d . . . . .
H16 H 1.110578 0.608308 0.466779 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0932(3) 0.7485(3) 0.52344(13) 0.0262(7) Uani 1 1 d . . . . .
H17 H 1.188955 0.776324 0.538291 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0000(3) 0.8073(3) 0.54511(14) 0.0280(7) Uani 1 1 d . . . . .
H18 H 1.031143 0.874105 0.575511 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8600(3) 0.7679(3) 0.52210(13) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.795834 0.807700 0.537187 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5800(3) 0.7445(2) 0.44443(12) 0.0189(6) Uani 1 1 d . . . . .
C21 C 0.4377(3) 0.7366(3) 0.44133(12) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.370137 0.667812 0.443521 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3945(4) 0.8292(3) 0.43503(14) 0.0310(7) Uani 1 1 d . . . . .
H22 H 0.297380 0.823110 0.432525 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4915(4) 0.9296(3) 0.43239(15) 0.0349(8) Uani 1 1 d . . . . .
H23 H 0.461695 0.993316 0.429118 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6324(4) 0.9374(3) 0.43452(15) 0.0332(8) Uani 1 1 d . . . . .
H24 H 0.699381 1.006204 0.431930 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6766(3) 0.8453(3) 0.44042(13) 0.0266(7) Uani 1 1 d . . . . .
H25 H 0.773750 0.851284 0.441729 0.032 Uiso 1 1 calc R U . . .
Pd2 Pd 0.000000 0.500000 0.000000 0.01518(7) Uani 1 2 d S . P . .
I2 I -0.03073(3) 0.67475(2) -0.03243(2) 0.03125(6) Uani 1 1 d . . . . .
Fe2 Fe -0.10476(4) 0.65721(3) -0.29987(2) 0.01856(9) Uani 1 1 d . . . . .
P2 P -0.12614(8) 0.36944(6) -0.08180(3) 0.01571(14) Uani 1 1 d . . . . .
O2 O 0.0279(2) 0.42785(19) -0.24576(9) 0.0227(4) Uani 1 1 d . . . . .
N2 N -0.2045(2) 0.4025(2) -0.24117(10) 0.0173(5) Uani 1 1 d . . . . .
H2N H -0.282759 0.417695 -0.252892 0.021 Uiso 1 1 d R U . . .
C51 C -0.0880(3) 0.4961(2) -0.30822(12) 0.0181(6) Uani 1 1 d . . . . .
C52 C 0.0332(3) 0.5665(3) -0.32577(13) 0.0224(6) Uani 1 1 d . . . . .
H52 H 0.127610 0.583908 -0.310569 0.027 Uiso 1 1 calc R U . . .
C53 C -0.0125(4) 0.6055(3) -0.36985(13) 0.0280(7) Uani 1 1 d . . . . .
H53 H 0.046089 0.653978 -0.389195 0.034 Uiso 1 1 calc R U . . .
C54 C -0.1612(4) 0.5596(3) -0.38017(13) 0.0287(7) Uani 1 1 d . . . . .
H54 H -0.218777 0.571644 -0.407781 0.034 Uiso 1 1 calc R U . . .
C55 C -0.2088(3) 0.4926(3) -0.34202(12) 0.0214(6) Uani 1 1 d . . . . .
H55 H -0.303545 0.452697 -0.339390 0.026 Uiso 1 1 calc R U . . .
C56 C -0.1118(4) 0.7321(3) -0.21738(13) 0.0293(7) Uani 1 1 d . . . . .
H56 H -0.101474 0.701127 -0.186799 0.035 Uiso 1 1 calc R U . . .
C57 C -0.0027(4) 0.8027(3) -0.23938(14) 0.0278(7) Uani 1 1 d . . . . .
H57 H 0.094226 0.826768 -0.226390 0.033 Uiso 1 1 calc R U . . .
C58 C -0.0630(4) 0.8314(3) -0.28431(14) 0.0297(7) Uani 1 1 d . . . . .
H58 H -0.013643 0.878368 -0.306409 0.036 Uiso 1 1 calc R U . . .
C59 C -0.2100(4) 0.7775(3) -0.29031(14) 0.0300(7) Uani 1 1 d . . . . .
H59 H -0.276405 0.782166 -0.317097 0.036 Uiso 1 1 calc R U . . .
C60 C -0.2402(4) 0.7157(3) -0.24934(14) 0.0317(8) Uani 1 1 d . . . . .
H60 H -0.330470 0.670983 -0.244047 0.038 Uiso 1 1 calc R U . . .
C61 C -0.0831(3) 0.4410(2) -0.26265(11) 0.0165(5) Uani 1 1 d . . . . .
C62 C -0.2100(3) 0.3450(2) -0.19650(12) 0.0191(6) Uani 1 1 d . . . . .
H62A H -0.161647 0.285073 -0.206325 0.023 Uiso 1 1 calc R U . . .
H62B H -0.309087 0.306850 -0.192486 0.023 Uiso 1 1 calc R U . . .
C63 C -0.1401(3) 0.4308(2) -0.14087(12) 0.0188(6) Uani 1 1 d . . . . .
H63A H -0.193587 0.486913 -0.130502 0.023 Uiso 1 1 calc R U . . .
H63B H -0.044400 0.473721 -0.146717 0.023 Uiso 1 1 calc R U . . .
C64 C -0.3045(3) 0.3090(3) -0.06719(12) 0.0198(6) Uani 1 1 d . . . . .
C65 C -0.4012(3) 0.3691(3) -0.07064(13) 0.0264(7) Uani 1 1 d . . . . .
H65 H -0.373926 0.438165 -0.082144 0.032 Uiso 1 1 calc R U . . .
C66 C -0.5373(3) 0.3282(3) -0.05728(14) 0.0319(7) Uani 1 1 d . . . . .
H66 H -0.601904 0.370548 -0.058934 0.038 Uiso 1 1 calc R U . . .
C67 C -0.5791(4) 0.2272(3) -0.04173(14) 0.0341(8) Uani 1 1 d . . . . .
H67 H -0.673288 0.198124 -0.034196 0.041 Uiso 1 1 calc R U . . .
C68 C -0.4837(4) 0.1681(3) -0.03710(14) 0.0326(8) Uani 1 1 d . . . . .
H68 H -0.512366 0.098940 -0.025726 0.039 Uiso 1 1 calc R U . . .
C69 C -0.3453(3) 0.2091(3) -0.04897(13) 0.0254(7) Uani 1 1 d . . . . .
H69 H -0.279491 0.169186 -0.044667 0.031 Uiso 1 1 calc R U . . .
C70 C -0.0580(3) 0.2513(2) -0.11370(11) 0.0175(6) Uani 1 1 d . . . . .
C71 C 0.0863(3) 0.2778(3) -0.11510(13) 0.0227(6) Uani 1 1 d . . . . .
H71 H 0.144495 0.352480 -0.096071 0.027 Uiso 1 1 calc R U . . .
C72 C 0.1468(3) 0.1969(3) -0.14384(14) 0.0298(7) Uani 1 1 d . . . . .
H72 H 0.245386 0.216942 -0.145808 0.036 Uiso 1 1 calc R U . . .
C73 C 0.0624(4) 0.0866(3) -0.16971(14) 0.0304(7) Uani 1 1 d . . . . .
H73 H 0.103492 0.030165 -0.188621 0.036 Uiso 1 1 calc R U . . .
C74 C -0.0814(4) 0.0586(3) -0.16805(14) 0.0284(7) Uani 1 1 d . . . . .
H74 H -0.138584 -0.017360 -0.185583 0.034 Uiso 1 1 calc R U . . .
C75 C -0.1429(3) 0.1406(3) -0.14093(12) 0.0234(6) Uani 1 1 d . . . . .
H75 H -0.241999 0.121555 -0.140884 0.028 Uiso 1 1 calc R U . . .
C91 C 0.5236(5) 1.0504(4) 0.3028(2) 0.0638(13) Uani 1 1 d . . . . .
H91A H 0.476105 1.055776 0.337439 0.077 Uiso 1 1 calc R U . . .
H91B H 0.480162 1.085828 0.278442 0.077 Uiso 1 1 calc R U . . .
Cl91 Cl 0.70360(12) 1.12876(10) 0.32003(5) 0.0553(3) Uani 1 1 d . . . . .
C92 C 0.5008(6) 0.9304(5) 0.2747(2) 0.0786(16) Uani 1 1 d . . . . .
H92A H 0.400571 0.887933 0.273985 0.094 Uiso 1 1 calc R U . . .
H92B H 0.556799 0.897898 0.296120 0.094 Uiso 1 1 calc R U . . .
Cl92 Cl 0.54857(15) 0.90946(14) 0.20417(6) 0.0782(4) Uani 1 1 d . . . . .
C93 C 0.0120(4) 0.0079(3) 0.03063(17) 0.0414(9) Uani 1 1 d . . . . .
H93A H -0.020383 -0.067278 0.039493 0.050 Uiso 1 1 calc R U . . .
H93B H -0.041224 0.058153 0.050778 0.050 Uiso 1 1 calc R U . . .
Cl93 Cl 0.19609(12) 0.07208(11) 0.05175(6) 0.0676(4) Uani 1 1 d . . . . .
C94 C 0.0008(5) 0.8442(4) 0.29548(18) 0.0490(10) Uani 1 1 d . . . . .
H94A H -0.039403 0.764246 0.272326 0.059 Uiso 1 1 calc R U . . .
H94B H 0.056129 0.889685 0.271839 0.059 Uiso 1 1 calc R U . . .
Cl94 Cl -0.13745(10) 0.90117(8) 0.31770(5) 0.0450(2) Uani 1 1 d . . . . .
C95 C 0.0946(5) 0.8451(3) 0.34212(18) 0.0477(10) Uani 1 1 d . . . . .
H95A H 0.158637 0.799347 0.328209 0.057 Uiso 0.787(4) 1 d R U P A 1
H95B H 0.038705 0.810409 0.369194 0.057 Uiso 0.787(4) 1 d R U P A 1
H95C H 0.191314 0.868472 0.331521 0.057 Uiso 0.213(4) 1 d R U P A 2
H95D H 0.074551 0.764071 0.343445 0.057 Uiso 0.213(4) 1 d R U P A 2
Cl95 Cl 0.19420(16) 0.98980(12) 0.37526(8) 0.0628(7) Uani 0.787(4) 1 d . . P A
1
Cl9A Cl 0.1024(12) 0.9298(10) 0.4117(4) 0.125(5) Uani 0.213(4) 1 d . U P A 2


_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
Pd1 P1 2.3469(7) 2_666 ?
Pd1 P1 2.3469(7) . ?
Pd1 I1 2.61089(19) 2_666 ?
Pd1 I1 2.61096(19) . ?
Fe1 C5 2.029(3) . ?
Fe1 C10 2.032(3) . ?
Fe1 C6 2.034(3) . ?
Fe1 C9 2.037(3) . ?
Fe1 C4 2.040(3) . ?
Fe1 C1 2.044(3) . ?
Fe1 C3 2.046(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C7 2.048(3) . ?
Fe1 C2 2.055(3) . ?
P1 C14 1.825(3) . ?
P1 C20 1.827(3) . ?
P1 C13 1.841(3) . ?
O1 C11 1.242(3) . ?
N1 C11 1.343(4) . ?
N1 C12 1.463(4) . ?
N1 H1N 0.9733 . ?
C1 C5 1.433(4) . ?
C1 C2 1.439(4) . ?
C1 C11 1.470(4) . ?
C2 C3 1.417(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.410(5) . ?
C6 C10 1.414(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.390(4) . ?
C14 C19 1.391(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.388(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Pd2 P2 2.3396(7) 2_565 ?
Pd2 P2 2.3397(7) . ?
Pd2 I2 2.60790(19) . ?
Pd2 I2 2.60792(19) 2_565 ?
Fe2 C55 2.032(3) . ?
Fe2 C60 2.035(3) . ?
Fe2 C54 2.038(3) . ?
Fe2 C51 2.039(3) . ?
Fe2 C53 2.040(3) . ?
Fe2 C57 2.040(3) . ?
Fe2 C59 2.044(3) . ?
Fe2 C58 2.045(3) . ?
Fe2 C52 2.045(3) . ?
Fe2 C56 2.047(3) . ?
P2 C64 1.813(3) . ?
P2 C70 1.821(3) . ?
P2 C63 1.836(3) . ?
O2 C61 1.242(3) . ?
N2 C61 1.348(4) . ?
N2 C62 1.459(4) . ?
N2 H2N 0.9118 . ?
C51 C52 1.433(4) . ?
C51 C55 1.435(4) . ?
C51 C61 1.471(4) . ?
C52 C53 1.418(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.424(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.413(5) . ?
C56 C60 1.426(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.423(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.419(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.416(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.534(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.395(4) . ?
C64 C65 1.396(4) . ?
C65 C66 1.391(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.399(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.388(4) . ?
C70 C75 1.399(4) . ?
C71 C72 1.386(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C91 C92 1.448(7) . ?
C91 Cl91 1.772(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 Cl92 1.805(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C93 1.489(8) 2 ?
C93 Cl93 1.791(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.466(6) . ?
C94 Cl94 1.768(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 Cl9A 1.780(9) . ?
C95 Cl95 1.783(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 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
P1 Pd1 P1 180.00(3) 2_666 . ?
P1 Pd1 I1 91.189(18) 2_666 2_666 ?
P1 Pd1 I1 88.811(18) . 2_666 ?
P1 Pd1 I1 88.813(18) 2_666 . ?
P1 Pd1 I1 91.187(18) . . ?
I1 Pd1 I1 180.0 2_666 . ?
C5 Fe1 C10 105.02(15) . . ?
C5 Fe1 C6 125.38(14) . . ?
C10 Fe1 C6 40.69(16) . . ?
C5 Fe1 C9 116.89(15) . . ?
C10 Fe1 C9 40.85(16) . . ?
C6 Fe1 C9 68.34(16) . . ?
C5 Fe1 C4 40.94(13) . . ?
C10 Fe1 C4 123.89(16) . . ?
C6 Fe1 C4 162.13(16) . . ?
C9 Fe1 C4 105.56(16) . . ?
C5 Fe1 C1 41.20(12) . . ?
C10 Fe1 C1 118.53(14) . . ?
C6 Fe1 C1 108.33(13) . . ?
C9 Fe1 C1 152.47(15) . . ?
C4 Fe1 C1 68.85(12) . . ?
C5 Fe1 C3 68.91(13) . . ?
C10 Fe1 C3 162.10(16) . . ?
C6 Fe1 C3 156.22(16) . . ?
C9 Fe1 C3 125.53(16) . . ?
C4 Fe1 C3 40.75(14) . . ?
C1 Fe1 C3 68.70(12) . . ?
C5 Fe1 C8 152.22(14) . . ?
C10 Fe1 C8 68.42(16) . . ?
C6 Fe1 C8 68.10(15) . . ?
C9 Fe1 C8 40.52(15) . . ?
C4 Fe1 C8 118.93(15) . . ?
C1 Fe1 C8 165.78(14) . . ?
C3 Fe1 C8 108.66(15) . . ?
C5 Fe1 C7 164.17(14) . . ?
C10 Fe1 C7 68.31(16) . . ?
C6 Fe1 C7 40.43(15) . . ?
C9 Fe1 C7 68.13(15) . . ?
C4 Fe1 C7 154.67(15) . . ?
C1 Fe1 C7 128.11(13) . . ?
C3 Fe1 C7 121.73(15) . . ?
C8 Fe1 C7 40.41(14) . . ?
C5 Fe1 C2 69.14(13) . . ?
C10 Fe1 C2 154.89(15) . . ?
C6 Fe1 C2 121.77(14) . . ?
C9 Fe1 C2 163.86(15) . . ?
C4 Fe1 C2 68.49(13) . . ?
C1 Fe1 C2 41.11(12) . . ?
C3 Fe1 C2 40.42(12) . . ?
C8 Fe1 C2 127.99(14) . . ?
C7 Fe1 C2 110.43(14) . . ?
C14 P1 C20 105.69(13) . . ?
C14 P1 C13 105.61(13) . . ?
C20 P1 C13 101.69(13) . . ?
C14 P1 Pd1 109.18(9) . . ?
C20 P1 Pd1 117.04(9) . . ?
C13 P1 Pd1 116.52(10) . . ?
C11 N1 C12 120.4(2) . . ?
C11 N1 H1N 122.9 . . ?
C12 N1 H1N 116.4 . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 C11 128.6(3) . . ?
C2 C1 C11 123.8(3) . . ?
C5 C1 Fe1 68.86(17) . . ?
C2 C1 Fe1 69.87(17) . . ?
C11 C1 Fe1 126.16(19) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe1 69.47(18) . . ?
C1 C2 Fe1 69.02(16) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 127.0 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Fe1 70.12(17) . . ?
C4 C3 Fe1 69.36(18) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 69.89(19) . . ?
C5 C4 Fe1 69.13(18) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe1 69.92(19) . . ?
C1 C5 Fe1 69.95(17) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 108.4(3) . . ?
C7 C6 Fe1 70.4(2) . . ?
C10 C6 Fe1 69.6(2) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Fe1 69.2(2) . . ?
C8 C7 Fe1 69.7(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.6 . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 Fe1 69.4(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.4(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.1 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 Fe1 69.72(19) . . ?
C9 C10 Fe1 69.8(2) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 125.9 . . ?
O1 C11 N1 121.1(3) . . ?
O1 C11 C1 121.3(3) . . ?
N1 C11 C1 117.6(2) . . ?
N1 C12 C13 112.3(2) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 P1 115.7(2) . . ?
C12 C13 H13A 108.4 . . ?
P1 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
P1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 P1 120.3(2) . . ?
C19 C14 P1 120.6(2) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.4(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P1 122.4(2) . . ?
C21 C20 P1 118.5(2) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
P2 Pd2 P2 180.0 2_565 . ?
P2 Pd2 I2 87.947(17) 2_565 . ?
P2 Pd2 I2 92.051(17) . . ?
P2 Pd2 I2 92.052(17) 2_565 2_565 ?
P2 Pd2 I2 87.950(17) . 2_565 ?
I2 Pd2 I2 180.0 . 2_565 ?
C55 Fe2 C60 106.60(13) . . ?
C55 Fe2 C54 40.91(12) . . ?
C60 Fe2 C54 123.85(14) . . ?
C55 Fe2 C51 41.28(11) . . ?
C60 Fe2 C51 120.92(13) . . ?
C54 Fe2 C51 68.93(12) . . ?
C55 Fe2 C53 69.01(13) . . ?
C60 Fe2 C53 160.92(14) . . ?
C54 Fe2 C53 40.88(14) . . ?
C51 Fe2 C53 68.82(12) . . ?
C55 Fe2 C57 164.09(13) . . ?
C60 Fe2 C57 68.45(14) . . ?
C54 Fe2 C57 154.45(14) . . ?
C51 Fe2 C57 127.14(12) . . ?
C53 Fe2 C57 120.65(14) . . ?
C55 Fe2 C59 118.33(13) . . ?
C60 Fe2 C59 40.61(14) . . ?
C54 Fe2 C59 105.33(13) . . ?
C51 Fe2 C59 154.72(13) . . ?
C53 Fe2 C59 123.80(13) . . ?
C57 Fe2 C59 68.47(13) . . ?
C55 Fe2 C58 153.13(13) . . ?
C60 Fe2 C58 68.35(14) . . ?
C54 Fe2 C58 118.48(13) . . ?
C51 Fe2 C58 163.94(13) . . ?
C53 Fe2 C58 106.70(13) . . ?
C57 Fe2 C58 40.76(13) . . ?
C59 Fe2 C58 40.60(13) . . ?
C55 Fe2 C52 69.23(12) . . ?
C60 Fe2 C52 156.92(13) . . ?
C54 Fe2 C52 68.71(13) . . ?
C51 Fe2 C52 41.06(11) . . ?
C53 Fe2 C52 40.62(12) . . ?
C57 Fe2 C52 109.02(13) . . ?
C59 Fe2 C52 161.71(13) . . ?
C58 Fe2 C52 125.71(13) . . ?
C55 Fe2 C56 126.10(13) . . ?
C60 Fe2 C56 40.88(14) . . ?
C54 Fe2 C56 162.31(14) . . ?
C51 Fe2 C56 109.18(12) . . ?
C53 Fe2 C56 156.26(14) . . ?
C57 Fe2 C56 40.46(14) . . ?
C59 Fe2 C56 68.47(13) . . ?
C58 Fe2 C56 68.33(13) . . ?
C52 Fe2 C56 122.21(13) . . ?
C64 P2 C70 108.13(13) . . ?
C64 P2 C63 106.14(13) . . ?
C70 P2 C63 101.08(13) . . ?
C64 P2 Pd2 108.46(10) . . ?
C70 P2 Pd2 116.96(9) . . ?
C63 P2 Pd2 115.33(10) . . ?
C61 N2 C62 121.1(2) . . ?
C61 N2 H2N 119.2 . . ?
C62 N2 H2N 119.5 . . ?
C52 C51 C55 107.7(3) . . ?
C52 C51 C61 124.0(3) . . ?
C55 C51 C61 128.2(3) . . ?
C52 C51 Fe2 69.70(16) . . ?
C55 C51 Fe2 69.07(16) . . ?
C61 C51 Fe2 125.89(19) . . ?
C53 C52 C51 107.9(3) . . ?
C53 C52 Fe2 69.48(17) . . ?
C51 C52 Fe2 69.24(16) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 126.8 . . ?
C52 C53 C54 108.4(3) . . ?
C52 C53 Fe2 69.90(17) . . ?
C54 C53 Fe2 69.49(18) . . ?
C52 C53 H53 125.8 . . ?
C54 C53 H53 125.8 . . ?
Fe2 C53 H53 126.4 . . ?
C55 C54 C53 108.3(3) . . ?
C55 C54 Fe2 69.30(17) . . ?
C53 C54 Fe2 69.63(18) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 126.8 . . ?
C54 C55 C51 107.7(3) . . ?
C54 C55 Fe2 69.79(18) . . ?
C51 C55 Fe2 69.65(17) . . ?
C54 C55 H55 126.1 . . ?
C51 C55 H55 126.1 . . ?
Fe2 C55 H55 126.0 . . ?
C57 C56 C60 107.7(3) . . ?
C57 C56 Fe2 69.51(18) . . ?
C60 C56 Fe2 69.11(18) . . ?
C57 C56 H56 126.2 . . ?
C60 C56 H56 126.2 . . ?
Fe2 C56 H56 126.8 . . ?
C56 C57 C58 108.2(3) . . ?
C56 C57 Fe2 70.02(18) . . ?
C58 C57 Fe2 69.78(19) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Fe2 C57 H57 125.9 . . ?
C59 C58 C57 107.9(3) . . ?
C59 C58 Fe2 69.69(18) . . ?
C57 C58 Fe2 69.46(18) . . ?
C59 C58 H58 126.0 . . ?
C57 C58 H58 126.0 . . ?
Fe2 C58 H58 126.4 . . ?
C60 C59 C58 107.9(3) . . ?
C60 C59 Fe2 69.35(18) . . ?
C58 C59 Fe2 69.71(17) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe2 C59 H59 126.5 . . ?
C59 C60 C56 108.2(3) . . ?
C59 C60 Fe2 70.04(18) . . ?
C56 C60 Fe2 70.01(18) . . ?
C59 C60 H60 125.9 . . ?
C56 C60 H60 125.9 . . ?
Fe2 C60 H60 125.6 . . ?
O2 C61 N2 121.5(3) . . ?
O2 C61 C51 121.1(3) . . ?
N2 C61 C51 117.4(2) . . ?
N2 C62 C63 111.1(2) . . ?
N2 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
N2 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 P2 116.20(19) . . ?
C62 C63 H63A 108.2 . . ?
P2 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
P2 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C69 C64 C65 119.1(3) . . ?
C69 C64 P2 122.2(2) . . ?
C65 C64 P2 118.5(2) . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.8(3) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C68 119.6(3) . . ?
C64 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C75 119.2(3) . . ?
C71 C70 P2 116.7(2) . . ?
C75 C70 P2 123.8(2) . . ?
C72 C71 C70 121.0(3) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C73 119.5(3) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 120.5(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C70 119.6(3) . . ?
C74 C75 H75 120.2 . . ?
C70 C75 H75 120.2 . . ?
C92 C91 Cl91 113.1(4) . . ?
C92 C91 H91A 109.0 . . ?
Cl91 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
Cl91 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 Cl92 112.5(4) . . ?
C91 C92 H92A 109.1 . . ?
Cl92 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
Cl92 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C93 C93 Cl93 108.3(4) 2 . ?
C93 C93 H93A 110.0 2 . ?
Cl93 C93 H93A 110.0 . . ?
C93 C93 H93B 110.0 2 . ?
Cl93 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C95 C94 Cl94 112.8(3) . . ?
C95 C94 H94A 109.0 . . ?
Cl94 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
Cl94 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C94 C95 Cl9A 123.8(4) . . ?
C94 C95 Cl95 109.0(3) . . ?
C94 C95 H95A 109.9 . . ?
Cl95 C95 H95A 109.7 . . ?
C94 C95 H95B 109.8 . . ?
Cl95 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?
C94 C95 H95C 106.6 . . ?
Cl9A C95 H95C 105.2 . . ?
C94 C95 H95D 106.1 . . ?
Cl9A C95 H95D 107.5 . . ?
H95C C95 H95D 106.5 . . ?

_refine_diff_density_max         1.748
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_fh33
_database_code_depnum_ccdc_archive 'CCDC 1951684'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Br2 Fe2 N2 O2 P2 Pd, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C56 H60 Br2 Cl6 Fe2 N2 O2 P2 Pd'
_chemical_formula_weight         1445.62

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'
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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.6811(7)
_cell_length_b                   24.6811(7)
_cell_length_c                   19.4321(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11837.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      23.83

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.502
_shelx_estimated_absorpt_T_min   0.43
_shelx_estimated_absorpt_T_max   0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            20300
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.167
_diffrn_reflns_theta_max         25.991
_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             5815
_reflns_number_gt                4132
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+36.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_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
Pd Pd 0.250000 0.250000 0.250000 0.01802(17) Uani 1 2 d S . P . .
Br Br 0.33120(3) 0.19827(3) 0.22617(4) 0.0336(2) Uani 1 1 d . . . . .
Fe Fe 0.38150(4) -0.02579(4) 0.22862(6) 0.0316(3) Uani 1 1 d . . . . .
P P 0.20416(6) 0.17513(6) 0.29623(8) 0.0183(3) Uani 1 1 d . . . . .
O O 0.24442(19) 0.01757(18) 0.1728(2) 0.0280(11) Uani 1 1 d . . . . .
N N 0.2397(2) 0.0119(2) 0.2879(3) 0.0235(12) Uani 1 1 d . . . . .
H1N H 0.259398 -0.005156 0.319927 0.028 Uiso 1 1 d R U . . .
C1 C 0.3026(3) -0.0464(3) 0.2295(3) 0.0242(14) Uani 1 1 d . . . . .
C2 C 0.3292(3) -0.0669(3) 0.2889(4) 0.0370(18) Uani 1 1 d . . . . .
H2 H 0.320729 -0.058204 0.335301 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3706(3) -0.1025(3) 0.2667(4) 0.0396(19) Uani 1 1 d . . . . .
H3 H 0.394450 -0.122388 0.295512 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3700(3) -0.1032(3) 0.1935(4) 0.0368(18) Uani 1 1 d . . . . .
H4 H 0.393822 -0.123632 0.165100 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3290(3) -0.0693(3) 0.1704(4) 0.0310(16) Uani 1 1 d . . . . .
H5 H 0.320064 -0.062336 0.123651 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3846(3) 0.0566(3) 0.2178(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.354548 0.079574 0.208866 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4033(4) 0.0409(4) 0.2834(5) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.388512 0.051334 0.326500 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4488(4) 0.0062(4) 0.2725(7) 0.077(4) Uani 1 1 d . . . . .
H8 H 0.469760 -0.010221 0.307804 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4576(3) 0.0003(4) 0.2020(7) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.484808 -0.021202 0.180828 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4181(3) 0.0325(3) 0.1679(6) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.414917 0.036952 0.119517 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2606(3) -0.0039(3) 0.2268(3) 0.0249(14) Uani 1 1 d . . . . .
C12 C 0.2059(3) 0.0594(2) 0.2945(3) 0.0217(14) Uani 1 1 d . . . . .
H12A H 0.189502 0.060350 0.340977 0.026 Uiso 1 1 calc R U . . .
H12B H 0.176198 0.057803 0.260273 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2397(2) 0.1107(2) 0.2829(3) 0.0193(13) Uani 1 1 d . . . . .
H13A H 0.253744 0.110001 0.235178 0.023 Uiso 1 1 calc R U . . .
H13B H 0.271286 0.109523 0.314225 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1394(3) 0.1606(2) 0.2546(3) 0.0221(14) Uani 1 1 d . . . . .
C15 C 0.0986(3) 0.1320(3) 0.2872(4) 0.0305(16) Uani 1 1 d . . . . .
H15 H 0.100746 0.124875 0.335202 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0542(3) 0.1136(3) 0.2492(5) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.025957 0.094109 0.271379 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0514(3) 0.1239(4) 0.1795(5) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.021519 0.110631 0.153633 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0913(3) 0.1532(3) 0.1471(4) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.088999 0.160401 0.099193 0.056 Uiso 1 1 calc R U . . .
C19 C 0.1348(3) 0.1721(3) 0.1848(3) 0.0292(16) Uani 1 1 d . . . . .
H19 H 0.161899 0.193143 0.162738 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1886(2) 0.1774(2) 0.3876(3) 0.0202(13) Uani 1 1 d . . . . .
C21 C 0.1457(3) 0.2088(3) 0.4117(3) 0.0282(15) Uani 1 1 d . . . . .
H21 H 0.124532 0.229119 0.380039 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1335(3) 0.2107(3) 0.4812(4) 0.0308(16) Uani 1 1 d . . . . .
H22 H 0.104260 0.232506 0.496785 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1635(3) 0.1814(3) 0.5279(4) 0.0312(16) Uani 1 1 d . . . . .
H23 H 0.154668 0.182427 0.575487 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2067(3) 0.1503(3) 0.5049(3) 0.0318(17) Uani 1 1 d . . . . .
H24 H 0.227717 0.130177 0.536877 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2192(3) 0.1487(3) 0.4356(3) 0.0273(15) Uani 1 1 d . . . . .
H25 H 0.249190 0.127639 0.420439 0.033 Uiso 1 1 calc R U . . .
C91 C 0.5154(7) 0.6054(7) 0.9932(9) 0.158(8) Uani 1 1 d D . . . .
H91A H 0.482162 0.583952 0.984526 0.190 Uiso 1 1 calc R U . . .
H91B H 0.525235 0.625300 0.950752 0.190 Uiso 1 1 calc R U . . .
C92 C 0.5585(6) 0.5718(6) 1.0156(9) 0.139(7) Uani 1 1 d D . . . .
H92A H 0.548188 0.551466 1.057486 0.167 Uiso 1 1 calc R U . . .
H92B H 0.591247 0.593583 1.025618 0.167 Uiso 1 1 calc R U . . .
Cl91 Cl 0.50615(11) 0.65189(12) 1.06602(15) 0.0743(8) Uani 1 1 d . . . . .
Cl92 Cl 0.57133(15) 0.52385(13) 0.94129(19) 0.0972(10) Uani 1 1 d . . . . .
C93 C 0.0154(4) 0.7257(4) 0.0411(5) 0.059(3) Uani 1 1 d . . . . .
H93A H 0.037677 0.724298 -0.001246 0.071 Uiso 1 1 calc R U . . .
H93B H -0.009736 0.694378 0.040064 0.071 Uiso 1 1 calc R U . . .
Cl93 Cl 0.05864(15) 0.71971(14) 0.1142(2) 0.1160(14) Uani 1 1 d . . . . .


_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
Pd P 2.3456(16) . ?
Pd P 2.3456(16) 13 ?
Pd Br 2.4209(7) 13 ?
Pd Br 2.4209(7) . ?
Fe C1 2.012(7) . ?
Fe C2 2.017(8) . ?
Fe C5 2.027(7) . ?
Fe C8 2.027(8) . ?
Fe C7 2.032(8) . ?
Fe C6 2.046(8) . ?
Fe C4 2.049(7) . ?
Fe C3 2.050(7) . ?
Fe C9 2.051(9) . ?
Fe C10 2.068(9) . ?
P C20 1.818(7) . ?
P C14 1.826(6) . ?
P C13 1.835(6) . ?
O C11 1.241(8) . ?
N C11 1.353(8) . ?
N C12 1.444(8) . ?
N H1N 0.8952 . ?
C1 C2 1.421(9) . ?
C1 C5 1.435(9) . ?
C1 C11 1.476(9) . ?
C2 C3 1.414(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.407(13) . ?
C6 C7 1.410(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.426(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.533(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.384(9) . ?
C14 C19 1.391(9) . ?
C15 C16 1.397(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.393(9) . ?
C20 C21 1.394(9) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C91 C92 1.418(9) . ?
C91 Cl91 1.837(18) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 Cl92 1.892(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C93 1.421(17) 6_464 ?
C93 Cl93 1.785(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 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
P Pd P 180.0 . 13 ?
P Pd Br 86.74(4) . 13 ?
P Pd Br 93.27(4) 13 13 ?
P Pd Br 93.27(4) . . ?
P Pd Br 86.73(4) 13 . ?
Br Pd Br 180.0 13 . ?
C1 Fe C2 41.3(3) . . ?
C1 Fe C5 41.6(3) . . ?
C2 Fe C5 69.5(3) . . ?
C1 Fe C8 152.6(5) . . ?
C2 Fe C8 118.4(5) . . ?
C5 Fe C8 164.7(4) . . ?
C1 Fe C7 117.2(4) . . ?
C2 Fe C7 105.8(4) . . ?
C5 Fe C7 152.9(4) . . ?
C8 Fe C7 41.1(4) . . ?
C1 Fe C6 106.8(3) . . ?
C2 Fe C6 125.7(3) . . ?
C5 Fe C6 119.5(3) . . ?
C8 Fe C6 68.0(4) . . ?
C7 Fe C6 40.4(4) . . ?
C1 Fe C4 68.5(3) . . ?
C2 Fe C4 68.6(3) . . ?
C5 Fe C4 39.8(3) . . ?
C8 Fe C4 128.1(4) . . ?
C7 Fe C4 165.1(4) . . ?
C6 Fe C4 153.9(4) . . ?
C1 Fe C3 68.7(3) . . ?
C2 Fe C3 40.7(3) . . ?
C5 Fe C3 68.2(3) . . ?
C8 Fe C3 108.4(4) . . ?
C7 Fe C3 126.4(4) . . ?
C6 Fe C3 163.7(4) . . ?
C4 Fe C3 40.6(3) . . ?
C1 Fe C9 165.2(4) . . ?
C2 Fe C9 152.9(4) . . ?
C5 Fe C9 127.6(4) . . ?
C8 Fe C9 40.0(4) . . ?
C7 Fe C9 68.6(5) . . ?
C6 Fe C9 68.1(4) . . ?
C4 Fe C9 109.6(4) . . ?
C3 Fe C9 120.1(4) . . ?
C1 Fe C10 127.1(3) . . ?
C2 Fe C10 163.9(3) . . ?
C5 Fe C10 109.2(3) . . ?
C8 Fe C10 67.1(5) . . ?
C7 Fe C10 67.7(4) . . ?
C6 Fe C10 40.0(4) . . ?
C4 Fe C10 121.3(4) . . ?
C3 Fe C10 154.9(3) . . ?
C9 Fe C10 40.3(4) . . ?
C20 P C14 104.7(3) . . ?
C20 P C13 105.4(3) . . ?
C14 P C13 100.7(3) . . ?
C20 P Pd 116.9(2) . . ?
C14 P Pd 114.0(2) . . ?
C13 P Pd 113.5(2) . . ?
C11 N C12 122.2(5) . . ?
C11 N H1N 105.4 . . ?
C12 N H1N 129.4 . . ?
C2 C1 C5 107.5(6) . . ?
C2 C1 C11 127.2(6) . . ?
C5 C1 C11 124.8(6) . . ?
C2 C1 Fe 69.5(4) . . ?
C5 C1 Fe 69.7(4) . . ?
C11 C1 Fe 119.9(5) . . ?
C3 C2 C1 107.8(6) . . ?
C3 C2 Fe 70.9(4) . . ?
C1 C2 Fe 69.2(4) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.4 . . ?
C2 C3 C4 107.9(7) . . ?
C2 C3 Fe 68.4(4) . . ?
C4 C3 Fe 69.7(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 127.5 . . ?
C5 C4 C3 108.8(6) . . ?
C5 C4 Fe 69.2(4) . . ?
C3 C4 Fe 69.7(4) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 108.0(6) . . ?
C4 C5 Fe 70.9(4) . . ?
C1 C5 Fe 68.6(4) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.0 . . ?
C10 C6 C7 108.3(8) . . ?
C10 C6 Fe 70.9(5) . . ?
C7 C6 Fe 69.2(5) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe C6 H6 125.6 . . ?
C6 C7 C8 106.8(9) . . ?
C6 C7 Fe 70.3(5) . . ?
C8 C7 Fe 69.3(5) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
Fe C7 H7 125.4 . . ?
C9 C8 C7 109.3(9) . . ?
C9 C8 Fe 70.9(5) . . ?
C7 C8 Fe 69.6(5) . . ?
C9 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
Fe C8 H8 125.7 . . ?
C8 C9 C10 107.0(9) . . ?
C8 C9 Fe 69.1(6) . . ?
C10 C9 Fe 70.5(5) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
Fe C9 H9 125.6 . . ?
C6 C10 C9 108.5(10) . . ?
C6 C10 Fe 69.2(5) . . ?
C9 C10 Fe 69.2(5) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe C10 H10 127.5 . . ?
O C11 N 119.7(6) . . ?
O C11 C1 124.0(6) . . ?
N C11 C1 116.3(6) . . ?
N C12 C13 110.0(5) . . ?
N C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 P 115.8(4) . . ?
C12 C13 H13A 108.3 . . ?
P C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
P C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C19 119.4(6) . . ?
C15 C14 P 122.3(5) . . ?
C19 C14 P 117.7(5) . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.9(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.6(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.5(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 118.1(6) . . ?
C25 C20 P 121.6(5) . . ?
C21 C20 P 120.3(5) . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 121.0(6) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C92 C91 Cl91 102.8(12) . . ?
C92 C91 H91A 111.2 . . ?
Cl91 C91 H91A 111.2 . . ?
C92 C91 H91B 111.2 . . ?
Cl91 C91 H91B 111.2 . . ?
H91A C91 H91B 109.1 . . ?
C91 C92 Cl92 104.9(12) . . ?
C91 C92 H92A 110.8 . . ?
Cl92 C92 H92A 110.8 . . ?
C91 C92 H92B 110.8 . . ?
Cl92 C92 H92B 110.8 . . ?
H92A C92 H92B 108.8 . . ?
C93 C93 Cl93 112.9(5) 6_464 . ?
C93 C93 H93A 109.0 6_464 . ?
Cl93 C93 H93A 109.0 . . ?
C93 C93 H93B 109.0 6_464 . ?
Cl93 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?

_refine_diff_density_max         2.724
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_fh36
_database_code_depnum_ccdc_archive 'CCDC 1951686'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H48 Fe2 N2 O2 P2 Pd, 2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C53 H50 Cl2 F6 Fe2 N2 O8 P2 Pd S2'
_chemical_formula_weight         1372.01

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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.3402(3)
_cell_length_b                   10.6845(2)
_cell_length_c                   19.5177(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.8430(10)
_cell_angle_gamma                90
_cell_volume                     2755.90(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9189
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.38

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_T_max  0.9448

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23388
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10199
_reflns_number_gt                9369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+2.2368P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.088(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10199
_refine_ls_number_parameters     704
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.33791(2) 0.86769(3) 0.25208(2) 0.01303(8) Uani 1 1 d . . . . .
Fe1 Fe 0.42200(5) 1.12092(7) 0.49355(3) 0.01668(15) Uani 1 1 d . . . . .
P1 P 0.44121(8) 0.96052(12) 0.18675(6) 0.0134(2) Uani 1 1 d . . . . .
N1 N 0.4298(3) 1.1777(4) 0.29891(19) 0.0169(8) Uani 1 1 d . . . . .
H1N H 0.457871 1.255496 0.304443 0.020 Uiso 1 1 d R U . . .
O1 O 0.4019(2) 0.9787(3) 0.33457(16) 0.0182(7) Uani 1 1 d . . . . .
C1 C 0.5007(3) 1.1085(5) 0.4123(2) 0.0161(9) Uani 1 1 d . . . . .
C2 C 0.5203(3) 1.2271(5) 0.4470(2) 0.0184(10) Uani 1 1 d . . . . .
H2 H 0.507010 1.307722 0.427349 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5633(3) 1.2002(5) 0.5162(2) 0.0219(11) Uani 1 1 d . . . . .
H3 H 0.583766 1.260575 0.551062 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5706(4) 1.0684(5) 0.5248(3) 0.0247(12) Uani 1 1 d . . . . .
H4 H 0.596683 1.025439 0.565978 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5321(3) 1.0126(5) 0.4612(2) 0.0198(10) Uani 1 1 d . . . . .
H5 H 0.527837 0.925142 0.452345 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2727(4) 1.1507(7) 0.4577(3) 0.0346(15) Uani 1 1 d . . . . .
H6 H 0.246716 1.179559 0.412766 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3034(4) 1.2255(6) 0.5160(4) 0.0384(15) Uani 1 1 d . . . . .
H7 H 0.301663 1.314351 0.517407 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3374(4) 1.1457(6) 0.5722(3) 0.0326(14) Uani 1 1 d . . . . .
H8 H 0.362748 1.171347 0.617865 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3271(4) 1.0227(6) 0.5484(3) 0.0297(13) Uani 1 1 d . . . . .
H9 H 0.344043 0.949528 0.575170 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2876(4) 1.0260(6) 0.4783(3) 0.0324(13) Uani 1 1 d . . . . .
H10 H 0.273093 0.954975 0.449303 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4410(3) 1.0854(5) 0.3451(2) 0.0172(10) Uani 1 1 d . . . . .
C12 C 0.3548(3) 1.1747(5) 0.2365(2) 0.0203(11) Uani 1 1 d . . . . .
H12A H 0.332063 1.261459 0.225424 0.024 Uiso 1 1 calc R U . . .
H12B H 0.295284 1.126658 0.246986 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3914(3) 1.1177(5) 0.1724(2) 0.0170(9) Uani 1 1 d . . . . .
H13A H 0.444780 1.171949 0.157785 0.020 Uiso 1 1 calc R U . . .
H13B H 0.334336 1.115710 0.134275 0.020 Uiso 1 1 calc R U . . .
C14 C 0.5672(3) 0.9785(5) 0.2350(2) 0.0149(9) Uani 1 1 d . . . . .
C15 C 0.6244(4) 1.0799(7) 0.2217(4) 0.0474(19) Uani 1 1 d . . . . .
H15 H 0.596614 1.142811 0.190285 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7238(5) 1.0901(7) 0.2545(4) 0.0492(17) Uani 1 1 d . U . . .
H16 H 0.763911 1.159706 0.244822 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7634(4) 1.0027(6) 0.2997(3) 0.0353(14) Uani 1 1 d . U . . .
H17 H 0.830415 1.011851 0.322825 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7069(4) 0.8998(6) 0.3124(3) 0.0405(15) Uani 1 1 d . U . . .
H18 H 0.736071 0.835844 0.342559 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6069(4) 0.8889(6) 0.2812(3) 0.0347(15) Uani 1 1 d . . . . .
H19 H 0.566720 0.820046 0.291793 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4715(3) 0.9066(5) 0.1040(2) 0.0174(10) Uani 1 1 d . . . . .
C21 C 0.4286(4) 0.9591(5) 0.0421(2) 0.0223(11) Uani 1 1 d . . . . .
H21 H 0.375003 1.017845 0.041215 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4646(4) 0.9251(6) -0.0190(3) 0.0319(13) Uani 1 1 d . . . . .
H22 H 0.435543 0.961150 -0.061611 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5409(4) 0.8409(6) -0.0181(3) 0.0353(16) Uani 1 1 d . . . . .
H23 H 0.566115 0.820697 -0.059955 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5828(4) 0.7839(6) 0.0432(3) 0.0348(14) Uani 1 1 d . . . . .
H24 H 0.634816 0.723200 0.043149 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5477(4) 0.8166(6) 0.1043(3) 0.0265(12) Uani 1 1 d . . . . .
H25 H 0.575374 0.777876 0.146489 0.032 Uiso 1 1 calc R U . . .
Fe2 Fe 0.05616(5) 0.71441(7) 0.45266(3) 0.01960(16) Uani 1 1 d . . . . .
P2 P 0.25528(8) 0.73663(12) 0.17403(6) 0.0142(2) Uani 1 1 d . . . . .
O2 O 0.2450(2) 0.8050(3) 0.32487(16) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.2174(3) 0.5954(4) 0.31444(19) 0.0175(8) Uani 1 1 d . . . . .
H2N H 0.179425 0.526451 0.323956 0.021 Uiso 1 1 d R U . . .
C51 C 0.0919(3) 0.7246(5) 0.3550(2) 0.0175(10) Uani 1 1 d . . . . .
C52 C 0.0503(3) 0.8404(5) 0.3733(2) 0.0219(11) Uani 1 1 d . . . . .
H52 H 0.082416 0.919818 0.374526 0.026 Uiso 1 1 calc R U . . .
C53 C -0.0479(4) 0.8152(5) 0.3893(2) 0.0240(11) Uani 1 1 d . . . . .
H53 H -0.093049 0.875707 0.403438 0.029 Uiso 1 1 calc R U . . .
C54 C -0.0682(4) 0.6856(6) 0.3810(3) 0.0291(13) Uani 1 1 d . . . . .
H54 H -0.128927 0.644440 0.388540 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0176(4) 0.6284(6) 0.3596(3) 0.0264(12) Uani 1 1 d . . . . .
H55 H 0.025047 0.542016 0.349943 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1819(4) 0.7006(8) 0.5246(3) 0.049(2) Uani 1 1 d . . . . .
H56 H 0.249781 0.711480 0.516116 0.059 Uiso 1 1 calc R U . . .
C57 C 0.1187(5) 0.7942(8) 0.5445(3) 0.0457(18) Uani 1 1 d . . . . .
H57 H 0.136163 0.879800 0.551915 0.055 Uiso 1 1 calc R U . . .
C58 C 0.0244(4) 0.7397(8) 0.5516(3) 0.0412(17) Uani 1 1 d . . . . .
H58 H -0.032457 0.782150 0.564867 0.049 Uiso 1 1 calc R U . . .
C59 C 0.0290(5) 0.6123(8) 0.5356(3) 0.0446(17) Uani 1 1 d . . . . .
H59 H -0.024045 0.552958 0.535611 0.054 Uiso 1 1 calc R U . . .
C60 C 0.1278(5) 0.5883(8) 0.5194(4) 0.054(2) Uani 1 1 d . . . . .
H60 H 0.152802 0.509284 0.507193 0.065 Uiso 1 1 calc R U . . .
C61 C 0.1911(3) 0.7098(5) 0.3306(2) 0.0161(9) Uani 1 1 d . . . . .
C62 C 0.3068(3) 0.5672(5) 0.2830(2) 0.0185(10) Uani 1 1 d . . . . .
H62A H 0.329205 0.480836 0.295603 0.022 Uiso 1 1 calc R U . . .
H62B H 0.361878 0.624936 0.301678 0.022 Uiso 1 1 calc R U . . .
C63 C 0.2887(3) 0.5789(5) 0.2038(2) 0.0167(10) Uani 1 1 d . . . . .
H63A H 0.233592 0.521072 0.185240 0.020 Uiso 1 1 calc R U . . .
H63B H 0.350715 0.552725 0.185016 0.020 Uiso 1 1 calc R U . . .
C64 C 0.2629(3) 0.7341(5) 0.0822(2) 0.0180(10) Uani 1 1 d . . . . .
C65 C 0.1974(4) 0.8123(6) 0.0393(3) 0.0251(11) Uani 1 1 d . . . . .
H65 H 0.153701 0.868443 0.058663 0.030 Uiso 1 1 calc R U . . .
C66 C 0.1969(4) 0.8069(6) -0.0324(3) 0.0339(14) Uani 1 1 d . . . . .
H66 H 0.153139 0.860149 -0.061762 0.041 Uiso 1 1 calc R U . . .
C67 C 0.2599(4) 0.7244(7) -0.0607(3) 0.0353(14) Uani 1 1 d . . . . .
H67 H 0.258111 0.719826 -0.109507 0.042 Uiso 1 1 calc R U . . .
C68 C 0.3246(4) 0.6494(6) -0.0185(3) 0.0307(13) Uani 1 1 d . . . . .
H68 H 0.367866 0.593252 -0.038339 0.037 Uiso 1 1 calc R U . . .
C69 C 0.3281(4) 0.6544(5) 0.0533(2) 0.0225(11) Uani 1 1 d . . . . .
H69 H 0.374599 0.603606 0.082201 0.027 Uiso 1 1 calc R U . . .
C70 C 0.1210(3) 0.7611(5) 0.1768(2) 0.0186(10) Uani 1 1 d . . . . .
C71 C 0.0859(3) 0.8780(6) 0.1934(2) 0.0242(11) Uani 1 1 d . . . . .
H71 H 0.132682 0.944329 0.204754 0.029 Uiso 1 1 calc R U . . .
C72 C -0.0170(4) 0.8993(6) 0.1934(3) 0.0317(13) Uani 1 1 d . . . . .
H72 H -0.040272 0.979434 0.205207 0.038 Uiso 1 1 calc R U . . .
C73 C -0.0853(4) 0.8032(6) 0.1763(3) 0.0350(14) Uani 1 1 d . . . . .
H73 H -0.155674 0.817295 0.175765 0.042 Uiso 1 1 calc R U . . .
C74 C -0.0505(4) 0.6861(6) 0.1599(3) 0.0336(14) Uani 1 1 d . . . . .
H74 H -0.097409 0.619792 0.149042 0.040 Uiso 1 1 calc R U . . .
C75 C 0.0516(3) 0.6646(5) 0.1593(3) 0.0237(11) Uani 1 1 d . . . . .
H75 H 0.074411 0.584538 0.146981 0.028 Uiso 1 1 calc R U . . .
C80 C -0.0305(4) 0.2984(6) 0.2426(3) 0.0286(13) Uani 1 1 d . . . . .
S80 S 0.10611(9) 0.27809(13) 0.26354(7) 0.0230(3) Uani 1 1 d . . . . .
F81 F -0.0778(2) 0.2605(5) 0.29352(17) 0.0541(12) Uani 1 1 d . . . . .
F82 F -0.0665(2) 0.2350(4) 0.18655(17) 0.0453(10) Uani 1 1 d . . . . .
F83 F -0.0533(3) 0.4180(4) 0.2306(3) 0.0591(12) Uani 1 1 d . . . . .
O81 O 0.1184(3) 0.1465(4) 0.2751(2) 0.0401(10) Uani 1 1 d . . . . .
O82 O 0.1429(3) 0.3273(4) 0.2032(2) 0.0391(11) Uani 1 1 d . . . . .
O83 O 0.1315(3) 0.3537(4) 0.32493(18) 0.0305(8) Uani 1 1 d . . . . .
C90 C 0.6871(4) 0.4847(6) 0.2295(3) 0.0335(13) Uani 1 1 d . . . . .
S90 S 0.55499(9) 0.47509(13) 0.24234(6) 0.0207(3) Uani 1 1 d . . . . .
F91 F 0.7224(3) 0.3762(5) 0.2128(3) 0.0725(14) Uani 1 1 d . . . . .
F92 F 0.7442(2) 0.5315(4) 0.28259(19) 0.0557(12) Uani 1 1 d . . . . .
F93 F 0.6971(3) 0.5585(5) 0.1750(2) 0.0697(14) Uani 1 1 d . . . . .
O91 O 0.5553(3) 0.4014(4) 0.30374(19) 0.0388(11) Uani 1 1 d . . . . .
O92 O 0.5294(3) 0.6037(4) 0.2507(3) 0.0468(12) Uani 1 1 d . . . . .
O93 O 0.5059(3) 0.4154(4) 0.18126(18) 0.0384(11) Uani 1 1 d . . . . .
C1S C 0.9136(6) 0.7689(9) 0.9627(4) 0.060(2) Uani 1 1 d . . . . .
H1S1 H 0.978867 0.761613 0.993331 0.072 Uiso 1 1 calc R U . . .
H1S2 H 0.927784 0.768355 0.914165 0.072 Uiso 1 1 calc R U . . .
Cl1S Cl 0.83555(16) 0.6407(2) 0.97646(11) 0.0741(7) Uani 1 1 d . . . . .
Cl2S Cl 0.8552(4) 0.9082(3) 0.97936(16) 0.1528(17) Uani 1 1 d . . . . .


_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
Pd O1 2.086(3) . ?
Pd O2 2.117(3) . ?
Pd P1 2.2335(12) . ?
Pd P2 2.2446(12) . ?
Fe1 C1 2.022(4) . ?
Fe1 C7 2.033(6) . ?
Fe1 C5 2.037(5) . ?
Fe1 C2 2.039(5) . ?
Fe1 C8 2.042(5) . ?
Fe1 C6 2.044(5) . ?
Fe1 C10 2.047(5) . ?
Fe1 C9 2.054(5) . ?
Fe1 C3 2.058(5) . ?
Fe1 C4 2.070(5) . ?
P1 C20 1.811(5) . ?
P1 C13 1.813(5) . ?
P1 C14 1.821(4) . ?
N1 C11 1.330(6) . ?
N1 C12 1.467(6) . ?
N1 H1N 0.9122 . ?
O1 C11 1.260(6) . ?
C1 C5 1.424(7) . ?
C1 C2 1.444(7) . ?
C1 C11 1.459(6) . ?
C2 C3 1.424(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.398(9) . ?
C6 C7 1.404(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.371(7) . ?
C14 C15 1.371(7) . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.342(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 C25 1.398(7) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Fe2 C60 2.022(6) . ?
Fe2 C59 2.026(6) . ?
Fe2 C51 2.030(4) . ?
Fe2 C53 2.036(5) . ?
Fe2 C55 2.038(5) . ?
Fe2 C56 2.041(6) . ?
Fe2 C54 2.042(5) . ?
Fe2 C52 2.045(5) . ?
Fe2 C58 2.050(5) . ?
Fe2 C57 2.056(6) . ?
P2 C64 1.809(4) . ?
P2 C63 1.818(5) . ?
P2 C70 1.819(5) . ?
O2 C61 1.260(6) . ?
N2 C61 1.322(6) . ?
N2 C62 1.446(6) . ?
N2 H2N 0.9271 . ?
C51 C52 1.421(7) . ?
C51 C55 1.439(7) . ?
C51 C61 1.475(6) . ?
C52 C53 1.412(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.411(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.396(10) . ?
C56 C60 1.398(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.410(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.419(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.537(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.391(7) . ?
C64 C65 1.401(7) . ?
C65 C66 1.399(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.369(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.398(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.388(8) . ?
C70 C75 1.396(7) . ?
C71 C72 1.392(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C80 F81 1.311(6) . ?
C80 F82 1.321(7) . ?
C80 F83 1.326(7) . ?
C80 S80 1.826(5) . ?
S80 O81 1.429(4) . ?
S80 O82 1.437(4) . ?
S80 O83 1.447(4) . ?
C90 F92 1.299(7) . ?
C90 F91 1.309(7) . ?
C90 F93 1.346(7) . ?
C90 S90 1.817(5) . ?
S90 O93 1.429(4) . ?
S90 O92 1.431(5) . ?
S90 O91 1.433(4) . ?
C1S Cl2S 1.731(9) . ?
C1S Cl1S 1.764(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
O1 Pd O2 82.93(12) . . ?
O1 Pd P1 88.22(9) . . ?
O2 Pd P1 170.66(10) . . ?
O1 Pd P2 171.78(9) . . ?
O2 Pd P2 88.85(9) . . ?
P1 Pd P2 100.00(4) . . ?
C1 Fe1 C7 135.0(2) . . ?
C1 Fe1 C5 41.07(19) . . ?
C7 Fe1 C5 174.0(2) . . ?
C1 Fe1 C2 41.65(19) . . ?
C7 Fe1 C2 110.9(2) . . ?
C5 Fe1 C2 69.1(2) . . ?
C1 Fe1 C8 175.5(2) . . ?
C7 Fe1 C8 40.6(2) . . ?
C5 Fe1 C8 143.4(2) . . ?
C2 Fe1 C8 135.9(2) . . ?
C1 Fe1 C6 109.1(2) . . ?
C7 Fe1 C6 40.3(3) . . ?
C5 Fe1 C6 133.8(2) . . ?
C2 Fe1 C6 114.6(2) . . ?
C8 Fe1 C6 67.9(2) . . ?
C1 Fe1 C10 113.0(2) . . ?
C7 Fe1 C10 67.1(2) . . ?
C5 Fe1 C10 109.1(2) . . ?
C2 Fe1 C10 144.6(2) . . ?
C8 Fe1 C10 67.1(2) . . ?
C6 Fe1 C10 40.0(3) . . ?
C1 Fe1 C9 142.9(2) . . ?
C7 Fe1 C9 67.4(2) . . ?
C5 Fe1 C9 113.1(2) . . ?
C2 Fe1 C9 174.9(2) . . ?
C8 Fe1 C9 39.8(2) . . ?
C6 Fe1 C9 67.5(2) . . ?
C10 Fe1 C9 39.9(2) . . ?
C1 Fe1 C3 68.77(18) . . ?
C7 Fe1 C3 116.4(2) . . ?
C5 Fe1 C3 67.8(2) . . ?
C2 Fe1 C3 40.66(18) . . ?
C8 Fe1 C3 111.6(2) . . ?
C6 Fe1 C3 146.1(3) . . ?
C10 Fe1 C3 173.5(2) . . ?
C9 Fe1 C3 135.2(2) . . ?
C1 Fe1 C4 68.6(2) . . ?
C7 Fe1 C4 145.9(2) . . ?
C5 Fe1 C4 40.1(2) . . ?
C2 Fe1 C4 68.5(2) . . ?
C8 Fe1 C4 114.8(2) . . ?
C6 Fe1 C4 172.8(3) . . ?
C10 Fe1 C4 133.9(3) . . ?
C9 Fe1 C4 109.9(2) . . ?
C3 Fe1 C4 40.2(2) . . ?
C20 P1 C13 106.2(2) . . ?
C20 P1 C14 101.1(2) . . ?
C13 P1 C14 106.0(2) . . ?
C20 P1 Pd 126.73(16) . . ?
C13 P1 Pd 104.94(15) . . ?
C14 P1 Pd 110.43(15) . . ?
C11 N1 C12 123.2(4) . . ?
C11 N1 H1N 126.1 . . ?
C12 N1 H1N 109.9 . . ?
C11 O1 Pd 139.2(3) . . ?
C5 C1 C2 107.4(4) . . ?
C5 C1 C11 123.7(5) . . ?
C2 C1 C11 127.7(4) . . ?
C5 C1 Fe1 70.0(3) . . ?
C2 C1 Fe1 69.8(3) . . ?
C11 C1 Fe1 116.0(3) . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 68.6(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 108.9(5) . . ?
C4 C3 Fe1 70.3(3) . . ?
C2 C3 Fe1 68.9(3) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 126.8 . . ?
C5 C4 C3 107.8(5) . . ?
C5 C4 Fe1 68.7(3) . . ?
C3 C4 Fe1 69.5(3) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 108.9(5) . . ?
C4 C5 Fe1 71.2(3) . . ?
C1 C5 Fe1 68.9(3) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 126.0 . . ?
C10 C6 C7 107.2(5) . . ?
C10 C6 Fe1 70.1(3) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
Fe1 C6 H6 125.6 . . ?
C6 C7 C8 108.2(6) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.4 . . ?
C9 C8 C7 107.7(5) . . ?
C9 C8 Fe1 70.6(3) . . ?
C7 C8 Fe1 69.3(3) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.5 . . ?
C8 C9 C10 108.0(6) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 108.9(6) . . ?
C6 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 70.3(3) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
Fe1 C10 H10 125.8 . . ?
O1 C11 N1 123.7(4) . . ?
O1 C11 C1 117.5(4) . . ?
N1 C11 C1 118.7(4) . . ?
N1 C12 C13 115.4(4) . . ?
N1 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 P1 113.2(3) . . ?
C12 C13 H13A 108.9 . . ?
P1 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 120.1(4) . . ?
C19 C14 P1 120.9(4) . . ?
C15 C14 P1 118.9(4) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.4(5) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C25 119.7(4) . . ?
C21 C20 P1 122.3(4) . . ?
C25 C20 P1 117.8(3) . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C60 Fe2 C59 41.1(3) . . ?
C60 Fe2 C51 119.4(3) . . ?
C59 Fe2 C51 150.5(3) . . ?
C60 Fe2 C53 165.2(3) . . ?
C59 Fe2 C53 126.1(2) . . ?
C51 Fe2 C53 68.24(19) . . ?
C60 Fe2 C55 108.3(3) . . ?
C59 Fe2 C55 114.7(3) . . ?
C51 Fe2 C55 41.4(2) . . ?
C53 Fe2 C55 68.2(2) . . ?
C60 Fe2 C56 40.2(3) . . ?
C59 Fe2 C56 68.3(3) . . ?
C51 Fe2 C56 112.0(2) . . ?
C53 Fe2 C56 152.1(3) . . ?
C55 Fe2 C56 131.7(3) . . ?
C60 Fe2 C54 127.5(3) . . ?
C59 Fe2 C54 104.4(3) . . ?
C51 Fe2 C54 68.79(19) . . ?
C53 Fe2 C54 40.7(2) . . ?
C55 Fe2 C54 40.5(2) . . ?
C56 Fe2 C54 167.2(3) . . ?
C60 Fe2 C52 153.2(2) . . ?
C59 Fe2 C52 165.3(2) . . ?
C51 Fe2 C52 40.81(19) . . ?
C53 Fe2 C52 40.5(2) . . ?
C55 Fe2 C52 69.1(2) . . ?
C56 Fe2 C52 120.8(2) . . ?
C54 Fe2 C52 68.7(2) . . ?
C60 Fe2 C58 67.7(3) . . ?
C59 Fe2 C58 40.2(3) . . ?
C51 Fe2 C58 169.2(3) . . ?
C53 Fe2 C58 106.9(2) . . ?
C55 Fe2 C58 147.1(2) . . ?
C56 Fe2 C58 67.5(2) . . ?
C54 Fe2 C58 114.3(2) . . ?
C52 Fe2 C58 129.4(3) . . ?
C60 Fe2 C57 67.3(3) . . ?
C59 Fe2 C57 67.8(3) . . ?
C51 Fe2 C57 132.6(2) . . ?
C53 Fe2 C57 118.1(3) . . ?
C55 Fe2 C57 170.7(2) . . ?
C56 Fe2 C57 39.9(3) . . ?
C54 Fe2 C57 148.7(3) . . ?
C52 Fe2 C57 110.9(3) . . ?
C58 Fe2 C57 40.2(2) . . ?
C64 P2 C63 105.0(2) . . ?
C64 P2 C70 102.7(2) . . ?
C63 P2 C70 108.9(2) . . ?
C64 P2 Pd 126.36(16) . . ?
C63 P2 Pd 106.57(15) . . ?
C70 P2 Pd 106.55(16) . . ?
C61 O2 Pd 135.1(3) . . ?
C61 N2 C62 123.7(4) . . ?
C61 N2 H2N 121.1 . . ?
C62 N2 H2N 115.1 . . ?
C52 C51 C55 108.1(4) . . ?
C52 C51 C61 125.0(5) . . ?
C55 C51 C61 126.8(5) . . ?
C52 C51 Fe2 70.2(3) . . ?
C55 C51 Fe2 69.6(3) . . ?
C61 C51 Fe2 129.3(3) . . ?
C53 C52 C51 107.2(5) . . ?
C53 C52 Fe2 69.4(3) . . ?
C51 C52 Fe2 69.0(3) . . ?
C53 C52 H52 126.4 . . ?
C51 C52 H52 126.4 . . ?
Fe2 C52 H52 126.7 . . ?
C52 C53 C54 109.3(5) . . ?
C52 C53 Fe2 70.1(3) . . ?
C54 C53 Fe2 69.9(3) . . ?
C52 C53 H53 125.4 . . ?
C54 C53 H53 125.4 . . ?
Fe2 C53 H53 126.2 . . ?
C55 C54 C53 107.8(5) . . ?
C55 C54 Fe2 69.6(3) . . ?
C53 C54 Fe2 69.4(3) . . ?
C55 C54 H54 126.1 . . ?
C53 C54 H54 126.1 . . ?
Fe2 C54 H54 126.4 . . ?
C54 C55 C51 107.6(5) . . ?
C54 C55 Fe2 69.9(3) . . ?
C51 C55 Fe2 69.0(3) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Fe2 C55 H55 126.5 . . ?
C57 C56 C60 108.0(6) . . ?
C57 C56 Fe2 70.6(3) . . ?
C60 C56 Fe2 69.2(3) . . ?
C57 C56 H56 126.0 . . ?
C60 C56 H56 126.0 . . ?
Fe2 C56 H56 125.8 . . ?
C56 C57 C58 108.2(7) . . ?
C56 C57 Fe2 69.5(4) . . ?
C58 C57 Fe2 69.7(3) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Fe2 C57 H57 126.5 . . ?
C59 C58 C57 108.3(6) . . ?
C59 C58 Fe2 69.0(3) . . ?
C57 C58 Fe2 70.1(3) . . ?
C59 C58 H58 125.9 . . ?
C57 C58 H58 125.9 . . ?
Fe2 C58 H58 126.6 . . ?
C58 C59 C60 107.2(7) . . ?
C58 C59 Fe2 70.8(4) . . ?
C60 C59 Fe2 69.3(3) . . ?
C58 C59 H59 126.4 . . ?
C60 C59 H59 126.4 . . ?
Fe2 C59 H59 125.0 . . ?
C56 C60 C59 108.3(7) . . ?
C56 C60 Fe2 70.6(4) . . ?
C59 C60 Fe2 69.6(4) . . ?
C56 C60 H60 125.8 . . ?
C59 C60 H60 125.8 . . ?
Fe2 C60 H60 125.5 . . ?
O2 C61 N2 123.5(4) . . ?
O2 C61 C51 119.4(5) . . ?
N2 C61 C51 117.1(4) . . ?
N2 C62 C63 112.6(4) . . ?
N2 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
N2 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 P2 113.3(3) . . ?
C62 C63 H63A 108.9 . . ?
P2 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
P2 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C69 C64 C65 119.7(4) . . ?
C69 C64 P2 122.2(4) . . ?
C65 C64 P2 118.0(4) . . ?
C66 C65 C64 119.4(5) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 120.4(5) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 120.0(5) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.9(5) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 119.6(5) . . ?
C64 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C75 119.2(4) . . ?
C71 C70 P2 120.1(4) . . ?
C75 C70 P2 120.6(4) . . ?
C70 C71 C72 120.7(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C73 C72 C71 119.7(5) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 119.7(5) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 120.8(5) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C70 119.7(5) . . ?
C74 C75 H75 120.1 . . ?
C70 C75 H75 120.1 . . ?
F81 C80 F82 108.1(5) . . ?
F81 C80 F83 108.0(6) . . ?
F82 C80 F83 107.4(5) . . ?
F81 C80 S80 111.3(4) . . ?
F82 C80 S80 111.3(4) . . ?
F83 C80 S80 110.6(4) . . ?
O81 S80 O82 116.4(3) . . ?
O81 S80 O83 114.2(3) . . ?
O82 S80 O83 114.0(3) . . ?
O81 S80 C80 104.0(3) . . ?
O82 S80 C80 102.4(2) . . ?
O83 S80 C80 103.4(2) . . ?
F92 C90 F91 110.4(5) . . ?
F92 C90 F93 107.1(5) . . ?
F91 C90 F93 104.1(5) . . ?
F92 C90 S90 112.7(4) . . ?
F91 C90 S90 111.9(4) . . ?
F93 C90 S90 110.1(4) . . ?
O93 S90 O92 115.8(3) . . ?
O93 S90 O91 113.7(2) . . ?
O92 S90 O91 113.9(3) . . ?
O93 S90 C90 104.6(3) . . ?
O92 S90 C90 102.3(3) . . ?
O91 S90 C90 104.7(3) . . ?
Cl2S C1S Cl1S 110.4(4) . . ?
Cl2S C1S H1S1 109.6 . . ?
Cl1S C1S H1S1 109.6 . . ?
Cl2S C1S H1S2 109.6 . . ?
Cl1S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_fh17
_database_code_depnum_ccdc_archive 'CCDC 1951688'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H35 Fe N2 O P Pd'
_chemical_formula_sum            'C34 H35 Fe N2 O P Pd'
_chemical_formula_weight         680.86

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'
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'
P P 0.1023 0.0942 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9881(2)
_cell_length_b                   11.6075(2)
_cell_length_c                   12.5380(3)
_cell_angle_alpha                112.7010(10)
_cell_angle_beta                 95.2270(10)
_cell_angle_gamma                97.8210(10)
_cell_volume                     1443.39(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.71

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            18414
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6610
_reflns_number_gt                6246
_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       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0193P)²+1.0601P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6610
_refine_ls_number_parameters     387
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.68034(2) 0.69099(2) 0.74174(2) 0.01278(4) Uani 1 1 d . . . . .
Fe Fe 1.04902(2) 0.96797(2) 0.74652(2) 0.02190(6) Uani 1 1 d . . . . .
P P 0.77199(4) 0.52177(4) 0.69336(3) 0.01400(8) Uani 1 1 d . . . . .
O O 0.84861(12) 0.77468(12) 0.47379(10) 0.0292(3) Uani 1 1 d . . . . .
N1 N 0.74481(12) 0.69803(12) 0.59069(11) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.86561(14) 0.91061(15) 0.67351(14) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.91731(16) 1.02521(16) 0.66324(17) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.920851 1.036004 0.592163 0.032 Uiso 1 1 calc R U . . .
C3 C 0.96250(17) 1.12020(16) 0.77787(18) 0.0316(4) Uani 1 1 d . . . . .
H3 H 1.000826 1.205491 0.796420 0.038 Uiso 1 1 calc R U . . .
C4 C 0.94056(16) 1.06584(16) 0.85969(16) 0.0288(4) Uani 1 1 d . . . . .
H4 H 0.961376 1.108196 0.942417 0.035 Uiso 1 1 calc R U . . .
C5 C 0.88176(15) 0.93638(16) 0.79568(14) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.857371 0.877158 0.828527 0.026 Uiso 1 1 calc R U . . .
C6 C 1.1466(4) 0.8532(4) 0.6316(3) 0.0373(12) Uani 0.548(5) 1 d G U P A 1
H6 H 1.117026 0.798089 0.551980 0.045 Uiso 0.548(5) 1 calc R U P A 1
C7 C 1.2064(3) 0.9819(4) 0.6735(5) 0.0390(8) Uani 0.548(5) 1 d G U P A 1
H7 H 1.224030 1.028310 0.627025 0.047 Uiso 0.548(5) 1 calc R U P A 1
C8 C 1.2354(3) 1.0292(3) 0.7969(5) 0.0374(11) Uani 0.548(5) 1 d G U P A 1
H8 H 1.275886 1.113049 0.847773 0.045 Uiso 0.548(5) 1 calc R U P A 1
C9 C 1.1935(4) 0.9298(5) 0.8312(3) 0.0429(12) Uani 0.548(5) 1 d G U P A 1
H9 H 1.200938 0.935200 0.909159 0.051 Uiso 0.548(5) 1 calc R U P A 1
C10 C 1.1386(4) 0.8210(4) 0.7290(5) 0.0386(12) Uani 0.548(5) 1 d G U P A 1
H10 H 1.102757 0.740544 0.726349 0.046 Uiso 0.548(5) 1 calc R U P A 1
C6A C 1.1716(5) 0.8981(6) 0.6395(4) 0.0383(15) Uani 0.452(5) 1 d G U P A 2
H6A H 1.161488 0.879345 0.558058 0.046 Uiso 0.452(5) 1 calc R U P A 2
C7A C 1.2291(4) 1.0152(4) 0.7301(6) 0.0390(8) Uani 0.452(5) 1 d G U P A 2
H7A H 1.264594 1.089325 0.720675 0.047 Uiso 0.452(5) 1 calc R U P A 2
C8A C 1.2248(4) 1.0031(5) 0.8373(4) 0.0345(13) Uani 0.452(5) 1 d G U P A 2
H8A H 1.256854 1.067701 0.912834 0.041 Uiso 0.452(5) 1 calc R U P A 2
C9A C 1.1646(5) 0.8786(5) 0.8128(5) 0.0409(14) Uani 0.452(5) 1 d G U P A 2
H9A H 1.148967 0.844354 0.868978 0.049 Uiso 0.452(5) 1 calc R U P A 2
C10A C 1.1318(5) 0.8137(4) 0.6906(5) 0.0329(14) Uani 0.452(5) 1 d G U P A 2
H10A H 1.090029 0.727944 0.649714 0.039 Uiso 0.452(5) 1 calc R U P A 2
C11 C 0.81785(14) 0.78658(15) 0.57046(13) 0.0178(3) Uani 1 1 d . . . B 2
C12 C 0.71985(15) 0.56943(15) 0.49860(13) 0.0192(3) Uani 1 1 d . . . C 2
H12A H 0.744335 0.570965 0.425036 0.023 Uiso 1 1 calc R U . C 2
H12B H 0.630105 0.532597 0.483689 0.023 Uiso 1 1 calc R U . C 2
C13 C 0.79629(15) 0.49022(15) 0.54125(13) 0.0194(3) Uani 1 1 d . . . C 2
H13A H 0.885558 0.514458 0.538671 0.023 Uiso 1 1 calc R U . C 2
H13B H 0.768692 0.398698 0.490641 0.023 Uiso 1 1 calc R U . C 2
C14 C 0.92237(14) 0.52485(14) 0.76869(13) 0.0170(3) Uani 1 1 d . . . D 2
C15 C 0.99947(15) 0.44077(15) 0.71228(14) 0.0199(3) Uani 1 1 d . . . D 2
H15 H 0.974231 0.383319 0.632721 0.024 Uiso 1 1 calc R U . D 2
C16 C 1.11238(15) 0.44109(16) 0.77207(15) 0.0229(3) Uani 1 1 d . . . D 2
H16 H 1.163770 0.383330 0.733808 0.027 Uiso 1 1 calc R U . D 2
C18 C 1.07611(17) 0.61159(17) 0.94333(16) 0.0290(4) Uani 1 1 d . . . D 2
H18 H 1.102921 0.670446 1.022223 0.035 Uiso 1 1 calc R U . D 2
C17 C 1.14984(16) 0.52583(17) 0.88761(16) 0.0270(4) Uani 1 1 d . . . D 2
H17 H 1.226474 0.525203 0.928915 0.032 Uiso 1 1 calc R U . D 2
C19 C 0.96297(15) 0.61152(15) 0.88387(15) 0.0233(3) Uani 1 1 d . . . D 2
H19 H 0.913069 0.671006 0.922091 0.028 Uiso 1 1 calc R U . D 2
C20 C 0.67063(14) 0.37648(14) 0.67913(13) 0.0155(3) Uani 1 1 d . . . E 2
C21 C 0.54225(14) 0.37176(15) 0.66565(13) 0.0179(3) Uani 1 1 d . . . E 2
H21 H 0.510619 0.446709 0.674997 0.021 Uiso 1 1 calc R U . E 2
C22 C 0.46029(15) 0.25864(16) 0.63873(14) 0.0216(3) Uani 1 1 d . . . E 2
H22 H 0.373072 0.256037 0.628589 0.026 Uiso 1 1 calc R U . E 2
C23 C 0.50630(16) 0.14948(16) 0.62671(15) 0.0249(3) Uani 1 1 d . . . E 2
H23 H 0.450550 0.071740 0.607498 0.030 Uiso 1 1 calc R U . E 2
C24 C 0.63354(17) 0.15381(16) 0.64271(16) 0.0273(4) Uani 1 1 d . . . E 2
H24 H 0.664787 0.079258 0.635782 0.033 Uiso 1 1 calc R U . E 2
C25 C 0.71555(15) 0.26647(15) 0.66881(15) 0.0228(3) Uani 1 1 d . . . E 2
H25 H 0.802681 0.268731 0.679704 0.027 Uiso 1 1 calc R U . E 2
N2 N 0.55018(12) 0.81913(12) 0.75744(11) 0.0164(3) Uani 1 1 d . . . F 2
C26 C 0.60699(14) 0.67617(14) 0.87836(13) 0.0164(3) Uani 1 1 d . . . F 2
C27 C 0.49414(15) 0.72080(15) 0.88957(14) 0.0205(3) Uani 1 1 d . . . F 2
C28 C 0.43219(16) 0.72967(16) 0.98344(15) 0.0249(3) Uani 1 1 d . . . F 2
H28 H 0.357415 0.762698 0.990011 0.030 Uiso 1 1 calc R U . F 2
C29 C 0.47922(17) 0.69046(17) 1.06744(15) 0.0256(4) Uani 1 1 d . . . F 2
H29 H 0.436953 0.695925 1.131554 0.031 Uiso 1 1 calc R U . F 2
C30 C 0.58834(18) 0.64332(18) 1.05677(15) 0.0295(4) Uani 1 1 d . . . F 2
H30 H 0.620935 0.615646 1.113693 0.035 Uiso 1 1 calc R U . F 2
C31 C 0.65133(17) 0.63591(17) 0.96307(15) 0.0248(4) Uani 1 1 d . . . F 2
H31 H 0.725994 0.602678 0.957111 0.030 Uiso 1 1 calc R U . F 2
C32 C 0.44397(15) 0.75745(16) 0.79414(15) 0.0230(3) Uani 1 1 d . . . F 2
H32A H 0.397801 0.680994 0.726695 0.028 Uiso 1 1 calc R U . F 2
H32B H 0.386174 0.816974 0.823012 0.028 Uiso 1 1 calc R U . F 2
C33 C 0.50804(17) 0.82583(18) 0.64538(15) 0.0276(4) Uani 1 1 d . . . F 2
H33A H 0.439356 0.872842 0.654103 0.041 Uiso 1 1 calc R U . F 2
H33B H 0.479630 0.739611 0.584865 0.041 Uiso 1 1 calc R U . F 2
H33C H 0.577100 0.869484 0.622627 0.041 Uiso 1 1 calc R U . F 2
C34 C 0.59288(16) 0.95092(15) 0.84750(16) 0.0261(4) Uani 1 1 d . . . F 2
H34A H 0.663007 0.993157 0.824776 0.039 Uiso 1 1 calc R U . F 2
H34B H 0.619256 0.948315 0.923211 0.039 Uiso 1 1 calc R U . F 2
H34C H 0.524517 0.998150 0.853880 0.039 Uiso 1 1 calc R U . F 2


_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
Pd C26 2.0137(15) . ?
Pd N1 2.1079(13) . ?
Pd N2 2.1681(12) . ?
Pd P 2.2295(4) . ?
Fe C6A 2.015(5) . ?
Fe C5 2.0223(16) . ?
Fe C9 2.023(4) . ?
Fe C10A 2.029(5) . ?
Fe C8 2.030(3) . ?
Fe C7A 2.031(4) . ?
Fe C10 2.033(4) . ?
Fe C2 2.0367(18) . ?
Fe C4 2.0387(17) . ?
Fe C3 2.0420(17) . ?
Fe C1 2.0423(15) . ?
Fe C7 2.045(3) . ?
P C14 1.8159(15) . ?
P C20 1.8267(16) . ?
P C13 1.8501(15) . ?
O C11 1.2492(19) . ?
N1 C11 1.334(2) . ?
N1 C12 1.4619(19) . ?
C1 C2 1.431(2) . ?
C1 C5 1.432(2) . ?
C1 C11 1.501(2) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.415(3) . ?
C6 C10 1.415(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C6A C7A 1.408(3) . ?
C6A C10A 1.408(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.408(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.408(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.408(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C12 C13 1.531(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.391(2) . ?
C14 C15 1.404(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C18 C17 1.386(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.395(2) . ?
C20 C21 1.396(2) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N2 C33 1.473(2) . ?
N2 C34 1.487(2) . ?
N2 C32 1.487(2) . ?
C26 C31 1.391(2) . ?
C26 C27 1.406(2) . ?
C27 C28 1.390(2) . ?
C27 C32 1.501(2) . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C26 Pd N1 175.76(6) . . ?
C26 Pd N2 81.69(5) . . ?
N1 Pd N2 97.17(5) . . ?
C26 Pd P 98.30(4) . . ?
N1 Pd P 81.73(4) . . ?
N2 Pd P 164.91(4) . . ?
C6A Fe C5 147.55(19) . . ?
C5 Fe C9 115.93(14) . . ?
C6A Fe C10A 40.74(11) . . ?
C5 Fe C10A 114.34(15) . . ?
C5 Fe C8 147.04(17) . . ?
C9 Fe C8 40.88(8) . . ?
C6A Fe C7A 40.72(10) . . ?
C5 Fe C7A 169.2(2) . . ?
C10A Fe C7A 68.26(16) . . ?
C5 Fe C10 110.12(12) . . ?
C9 Fe C10 40.84(9) . . ?
C8 Fe C10 68.60(13) . . ?
C6A Fe C2 109.94(15) . . ?
C5 Fe C2 69.13(7) . . ?
C9 Fe C2 173.25(17) . . ?
C10A Fe C2 131.84(17) . . ?
C8 Fe C2 132.51(17) . . ?
C7A Fe C2 117.68(16) . . ?
C10 Fe C2 143.31(15) . . ?
C6A Fe C4 171.05(19) . . ?
C5 Fe C4 41.08(7) . . ?
C9 Fe C4 111.60(12) . . ?
C10A Fe C4 146.52(18) . . ?
C8 Fe C4 115.78(12) . . ?
C7A Fe C4 131.29(17) . . ?
C10 Fe C4 135.80(15) . . ?
C2 Fe C4 68.87(8) . . ?
C6A Fe C3 132.81(17) . . ?
C5 Fe C3 68.84(7) . . ?
C9 Fe C3 135.28(15) . . ?
C10A Fe C3 171.60(19) . . ?
C8 Fe C3 109.74(12) . . ?
C7A Fe C3 110.17(13) . . ?
C10 Fe C3 175.53(16) . . ?
C2 Fe C3 40.85(8) . . ?
C4 Fe C3 40.68(8) . . ?
C6A Fe C1 116.12(17) . . ?
C5 Fe C1 41.24(7) . . ?
C9 Fe C1 145.66(17) . . ?
C10A Fe C1 107.89(14) . . ?
C8 Fe C1 171.34(18) . . ?
C7A Fe C1 149.3(2) . . ?
C10 Fe C1 113.32(13) . . ?
C2 Fe C1 41.08(7) . . ?
C4 Fe C1 69.22(7) . . ?
C3 Fe C1 68.97(7) . . ?
C5 Fe C7 171.86(16) . . ?
C9 Fe C7 68.52(13) . . ?
C8 Fe C7 40.64(8) . . ?
C10 Fe C7 68.32(13) . . ?
C2 Fe C7 107.05(12) . . ?
C4 Fe C7 145.30(15) . . ?
C3 Fe C7 113.36(12) . . ?
C1 Fe C7 131.30(15) . . ?
C14 P C20 106.55(7) . . ?
C14 P C13 104.98(7) . . ?
C20 P C13 103.51(7) . . ?
C14 P Pd 122.69(5) . . ?
C20 P Pd 114.02(5) . . ?
C13 P Pd 102.96(5) . . ?
C11 N1 C12 116.51(13) . . ?
C11 N1 Pd 133.61(11) . . ?
C12 N1 Pd 108.74(9) . . ?
C2 C1 C5 107.10(15) . . ?
C2 C1 C11 123.58(15) . . ?
C5 C1 C11 129.00(14) . . ?
C2 C1 Fe 69.25(9) . . ?
C5 C1 Fe 68.63(9) . . ?
C11 C1 Fe 122.23(10) . . ?
C3 C2 C1 108.22(16) . . ?
C3 C2 Fe 69.78(10) . . ?
C1 C2 Fe 69.67(9) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.37(16) . . ?
C4 C3 Fe 69.54(10) . . ?
C2 C3 Fe 69.37(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.9 . . ?
C3 C4 C5 107.81(16) . . ?
C3 C4 Fe 69.78(10) . . ?
C5 C4 Fe 68.84(9) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 126.8 . . ?
C4 C5 C1 108.49(16) . . ?
C4 C5 Fe 70.08(10) . . ?
C1 C5 Fe 70.13(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.6 . . ?
C7 C6 C10 108.0 . . ?
C7 C6 Fe 69.69(13) . . ?
C10 C6 Fe 69.19(13) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.7 . . ?
C6 C7 C8 108.0 . . ?
C6 C7 Fe 69.84(14) . . ?
C8 C7 Fe 69.11(12) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 126.6 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Fe 70.24(13) . . ?
C9 C8 Fe 69.29(14) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.0 . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Fe 69.98(13) . . ?
C8 C9 Fe 69.83(13) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 108.0 . . ?
C9 C10 Fe 69.18(12) . . ?
C6 C10 Fe 70.22(13) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.2 . . ?
C7A C6A C10A 108.0 . . ?
C7A C6A Fe 70.24(16) . . ?
C10A C6A Fe 70.15(16) . . ?
C7A C6A H6A 126.0 . . ?
C10A C6A H6A 126.0 . . ?
Fe C6A H6A 125.2 . . ?
C6A C7A C8A 108.0 . . ?
C6A C7A Fe 69.04(17) . . ?
C8A C7A Fe 70.73(16) . . ?
C6A C7A H7A 126.0 . . ?
C8A C7A H7A 126.0 . . ?
Fe C7A H7A 125.8 . . ?
C7A C8A C9A 108.0 . . ?
C7A C8A Fe 68.96(15) . . ?
C9A C8A Fe 69.91(16) . . ?
C7A C8A H8A 126.0 . . ?
C9A C8A H8A 126.0 . . ?
Fe C8A H8A 126.7 . . ?
C10A C9A C8A 108.0 . . ?
C10A C9A Fe 68.92(17) . . ?
C8A C9A Fe 70.00(16) . . ?
C10A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
Fe C9A H9A 126.7 . . ?
C9A C10A C6A 108.0 . . ?
C9A C10A Fe 70.74(16) . . ?
C6A C10A Fe 69.11(15) . . ?
C9A C10A H10A 126.0 . . ?
C6A C10A H10A 126.0 . . ?
Fe C10A H10A 125.7 . . ?
O C11 N1 125.53(15) . . ?
O C11 C1 118.11(14) . . ?
N1 C11 C1 116.36(13) . . ?
N1 C12 C13 107.18(12) . . ?
N1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 P 107.50(10) . . ?
C12 C13 H13A 110.2 . . ?
P C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
P C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C19 C14 C15 118.97(14) . . ?
C19 C14 P 120.08(12) . . ?
C15 C14 P 120.95(12) . . ?
C16 C15 C14 120.41(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.79(15) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C18 C19 120.05(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C16 C17 C18 120.35(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C19 C14 120.38(15) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C25 C20 C21 118.88(14) . . ?
C25 C20 P 122.50(12) . . ?
C21 C20 P 118.26(11) . . ?
C22 C21 C20 120.71(14) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.74(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.02(16) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.33(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.29(15) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C33 N2 C34 108.37(13) . . ?
C33 N2 C32 109.37(13) . . ?
C34 N2 C32 108.29(13) . . ?
C33 N2 Pd 112.76(10) . . ?
C34 N2 Pd 115.81(10) . . ?
C32 N2 Pd 101.86(9) . . ?
C31 C26 C27 116.86(14) . . ?
C31 C26 Pd 131.30(12) . . ?
C27 C26 Pd 111.76(11) . . ?
C28 C27 C26 121.78(15) . . ?
C28 C27 C32 121.92(15) . . ?
C26 C27 C32 116.29(14) . . ?
C29 C28 C27 120.14(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.12(16) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.66(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 121.38(16) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N2 C32 C27 108.50(13) . . ?
N2 C32 H32A 110.0 . . ?
C27 C32 H32A 110.0 . . ?
N2 C32 H32B 110.0 . . ?
C27 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_fh25_sq
_database_code_depnum_ccdc_archive 'CCDC 1951687'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H46 Fe2 N2 O2 P2 Pd, 2(C H Cl3), C4 H10 O'
_chemical_formula_sum            'C56 H58 Cl6 Fe2 N2 O3 P2 Pd'
_chemical_formula_weight         1299.78

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   33.6489(11)
_cell_length_b                   13.9071(4)
_cell_length_c                   25.6588(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.785(2)
_cell_angle_gamma                90
_cell_volume                     10811.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5296
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.796

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75271
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.611
_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             12403
_reflns_number_gt                10430
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0425P)²+47.1650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12403
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pd Pd 0.25208(2) 0.40565(2) 0.09931(2) 0.01627(6) Uani 1 1 d . . . . .
Fe1 Fe 0.30512(2) 0.59645(3) 0.05866(2) 0.02013(9) Uani 1 1 d . . . . .
P1 P 0.26443(2) 0.26844(5) 0.15507(3) 0.01800(13) Uani 1 1 d . . . . .
O1 O 0.32990(6) 0.34871(14) 0.01414(8) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.29502(7) 0.33711(16) 0.07412(9) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.28076(8) 0.47201(19) 0.01549(10) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.25256(8) 0.50444(19) 0.04085(11) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.23726(9) 0.59765(19) 0.01692(11) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.217973 0.637395 0.025615 0.027 Uiso 1 1 calc R U . . .
C4 C 0.25577(9) 0.6213(2) -0.02227(11) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.250799 0.679112 -0.043943 0.029 Uiso 1 1 calc R U . . .
C5 C 0.28292(9) 0.54332(19) -0.02317(11) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.299323 0.539517 -0.045300 0.026 Uiso 1 1 calc R U . . .
C6 C 0.33892(11) 0.6027(2) 0.14677(13) 0.0336(7) Uani 1 1 d . . . . .
H6 H 0.330777 0.571792 0.173697 0.040 Uiso 1 1 calc R U . . .
C7 C 0.32636(11) 0.6964(2) 0.12396(13) 0.0325(7) Uani 1 1 d . . . . .
H7 H 0.308293 0.739480 0.132896 0.039 Uiso 1 1 calc R U . . .
C8 C 0.34553(11) 0.7147(2) 0.08534(14) 0.0368(7) Uani 1 1 d . . . . .
H8 H 0.342447 0.772085 0.063838 0.044 Uiso 1 1 calc R U . . .
C9 C 0.36987(11) 0.6330(3) 0.08449(15) 0.0403(8) Uani 1 1 d . . . . .
H9 H 0.386189 0.625740 0.062440 0.048 Uiso 1 1 calc R U . . .
C10 C 0.36581(11) 0.5634(3) 0.12230(14) 0.0389(8) Uani 1 1 d . . . . .
H10 H 0.378833 0.501221 0.129869 0.047 Uiso 1 1 calc R U . . .
C11 C 0.30463(8) 0.38013(19) 0.03443(11) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.31361(10) 0.2424(2) 0.09633(13) 0.0264(6) Uani 1 1 d . . . . .
H12A H 0.342274 0.249824 0.130759 0.032 Uiso 1 1 calc R U . . .
H12B H 0.318730 0.206654 0.066436 0.032 Uiso 1 1 calc R U . . .
C13 C 0.28164(10) 0.18690(19) 0.11254(12) 0.0233(5) Uani 1 1 d . . . . .
H13A H 0.296271 0.129362 0.135644 0.028 Uiso 1 1 calc R U . . .
H13B H 0.255716 0.165753 0.077259 0.028 Uiso 1 1 calc R U . . .
C14 C 0.22181(9) 0.20590(18) 0.16722(11) 0.0193(5) Uani 1 1 d . . . . .
C15 C 0.21813(10) 0.2170(2) 0.21882(12) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.239614 0.253382 0.249485 0.030 Uiso 1 1 calc R U . . .
C16 C 0.18330(11) 0.1754(2) 0.22577(14) 0.0335(7) Uani 1 1 d . . . . .
H16 H 0.181044 0.183462 0.261150 0.040 Uiso 1 1 calc R U . . .
C17 C 0.15207(11) 0.1227(3) 0.18178(16) 0.0390(8) Uani 1 1 d . . . . .
H17 H 0.128394 0.094008 0.186885 0.047 Uiso 1 1 calc R U . . .
C18 C 0.15505(11) 0.1114(2) 0.12992(15) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.133355 0.074947 0.099542 0.044 Uiso 1 1 calc R U . . .
C19 C 0.18960(10) 0.1531(2) 0.12217(12) 0.0273(6) Uani 1 1 d . . . . .
H19 H 0.191370 0.145839 0.086427 0.033 Uiso 1 1 calc R U . . .
C20 C 0.31264(9) 0.27346(19) 0.22452(11) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.33777(10) 0.3574(2) 0.24039(15) 0.0343(7) Uani 1 1 d . . . . .
H21 H 0.328374 0.412688 0.216327 0.041 Uiso 1 1 calc R U . . .
C22 C 0.37640(11) 0.3602(3) 0.29117(17) 0.0440(9) Uani 1 1 d . . . . .
H22 H 0.393302 0.417716 0.301950 0.053 Uiso 1 1 calc R U . . .
C23 C 0.39044(10) 0.2807(3) 0.32604(14) 0.0385(8) Uani 1 1 d . . . . .
H23 H 0.416986 0.283375 0.360842 0.046 Uiso 1 1 calc R U . . .
C24 C 0.36625(10) 0.1970(2) 0.31083(13) 0.0317(7) Uani 1 1 d . . . . .
H24 H 0.376160 0.141969 0.335015 0.038 Uiso 1 1 calc R U . . .
C25 C 0.32740(10) 0.1930(2) 0.26021(12) 0.0263(6) Uani 1 1 d . . . . .
H25 H 0.310763 0.135151 0.249800 0.032 Uiso 1 1 calc R U . . .
Fe2 Fe 0.02618(2) 0.13691(3) -0.09501(2) 0.02970(10) Uani 1 1 d . . . . .
P2 P 0.19452(2) 0.46492(5) 0.11178(3) 0.01690(13) Uani 1 1 d . . . . .
O2 O 0.05911(8) 0.41597(16) -0.06964(11) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.11577(8) 0.31187(18) -0.03123(10) 0.0281(5) Uani 1 1 d . . . . .
H2N H 0.126903 0.255608 -0.032535 0.034 Uiso 1 1 d R U . . .
C51 C 0.05026(9) 0.2605(2) -0.11205(12) 0.0276(6) Uani 1 1 d . . . . .
C52 C 0.06777(10) 0.1787(2) -0.12887(13) 0.0330(7) Uani 1 1 d . . . . .
H52 H 0.098087 0.161972 -0.114304 0.040 Uiso 1 1 calc R U . . .
C53 C 0.03175(11) 0.1268(3) -0.17129(14) 0.0395(8) Uani 1 1 d . . . . .
H53 H 0.033727 0.069294 -0.190034 0.047 Uiso 1 1 calc R U . . .
C54 C -0.00753(11) 0.1762(3) -0.18050(13) 0.0399(8) Uani 1 1 d . . . . .
H54 H -0.036576 0.157196 -0.206464 0.048 Uiso 1 1 calc R U . . .
C55 C 0.00365(10) 0.2587(2) -0.14457(13) 0.0337(7) Uani 1 1 d . . . . .
H55 H -0.016479 0.304834 -0.142580 0.040 Uiso 1 1 calc R U . . .
C56 C 0.04662(13) 0.1340(3) -0.00748(14) 0.0451(9) Uani 1 1 d . . . . .
H56 H 0.062872 0.182505 0.019397 0.054 Uiso 1 1 calc R U . . .
C57 C 0.06514(13) 0.0548(3) -0.02580(15) 0.0481(9) Uani 1 1 d . . . . .
H57 H 0.095578 0.041747 -0.013849 0.058 Uiso 1 1 calc R U . . .
C58 C 0.02880(15) -0.0001(3) -0.06537(18) 0.0553(10) Uani 1 1 d . . . . .
H58 H 0.030877 -0.057361 -0.084208 0.066 Uiso 1 1 calc R U . . .
C59 C -0.01046(14) 0.0441(3) -0.07197(17) 0.0537(10) Uani 1 1 d . . . . .
H59 H -0.039388 0.022064 -0.096315 0.064 Uiso 1 1 calc R U . . .
C60 C -0.00005(13) 0.1270(3) -0.03647(16) 0.0485(9) Uani 1 1 d . . . . .
H60 H -0.020574 0.170041 -0.032735 0.058 Uiso 1 1 calc R U . . .
C61 C 0.07503(9) 0.3352(2) -0.06899(12) 0.0266(6) Uani 1 1 d . . . . .
C62 C 0.14668(10) 0.3827(2) 0.00571(13) 0.0310(7) Uani 1 1 d . . . . .
H62A H 0.139334 0.445905 -0.013938 0.037 Uiso 1 1 calc R U . . .
H62B H 0.176718 0.365081 0.011008 0.037 Uiso 1 1 calc R U . . .
C63 C 0.14697(9) 0.39235(19) 0.06523(11) 0.0213(5) Uani 1 1 d . . . . .
H63A H 0.148813 0.327912 0.082536 0.026 Uiso 1 1 calc R U . . .
H63B H 0.119362 0.423495 0.061355 0.026 Uiso 1 1 calc R U . . .
C64 C 0.19780(9) 0.45431(18) 0.18430(11) 0.0197(5) Uani 1 1 d . . . . .
C65 C 0.23847(9) 0.46917(19) 0.23153(11) 0.0231(5) Uani 1 1 d . . . . .
H65 H 0.263629 0.484302 0.225361 0.028 Uiso 1 1 calc R U . . .
C66 C 0.24246(11) 0.4619(2) 0.28785(12) 0.0301(6) Uani 1 1 d . . . . .
H66 H 0.270232 0.472731 0.319859 0.036 Uiso 1 1 calc R U . . .
C67 C 0.20622(12) 0.4392(2) 0.29708(13) 0.0351(7) Uani 1 1 d . . . . .
H67 H 0.209098 0.433952 0.335476 0.042 Uiso 1 1 calc R U . . .
C68 C 0.16559(12) 0.4239(2) 0.25063(14) 0.0344(7) Uani 1 1 d . . . . .
H68 H 0.140716 0.407918 0.257243 0.041 Uiso 1 1 calc R U . . .
C69 C 0.16111(10) 0.4320(2) 0.19407(13) 0.0274(6) Uani 1 1 d . . . . .
H69 H 0.133124 0.422373 0.162249 0.033 Uiso 1 1 calc R U . . .
C70 C 0.17753(9) 0.58951(19) 0.09370(11) 0.0207(5) Uani 1 1 d . . . . .
C71 C 0.13634(10) 0.6164(2) 0.05119(14) 0.0315(6) Uani 1 1 d . . . . .
H71 H 0.115447 0.568657 0.029664 0.038 Uiso 1 1 calc R U . . .
C72 C 0.12576(12) 0.7135(3) 0.04023(17) 0.0441(9) Uani 1 1 d . . . . .
H72 H 0.097606 0.731713 0.011194 0.053 Uiso 1 1 calc R U . . .
C73 C 0.15580(13) 0.7831(2) 0.07115(17) 0.0426(8) Uani 1 1 d . . . . .
H73 H 0.148144 0.849095 0.063838 0.051 Uiso 1 1 calc R U . . .
C74 C 0.19692(12) 0.7574(2) 0.11268(15) 0.0369(7) Uani 1 1 d . . . . .
H74 H 0.217776 0.805603 0.133669 0.044 Uiso 1 1 calc R U . . .
C75 C 0.20777(11) 0.6611(2) 0.12372(12) 0.0285(6) Uani 1 1 d . . . . .
H75 H 0.236259 0.643606 0.152195 0.034 Uiso 1 1 calc R U . . .
C90 C 0.9134(2) 0.5037(4) 0.6655(3) 0.100(2) Uani 1 1 d . . . . .
H90 H 0.931162 0.488520 0.643836 0.120 Uiso 1 1 calc R U . . .
Cl91 Cl 0.91588(7) 0.40515(13) 0.71054(8) 0.1105(6) Uani 1 1 d . . . . .
Cl92 Cl 0.93284(7) 0.61044(13) 0.70415(9) 0.1166(7) Uani 1 1 d . . . . .
Cl93 Cl 0.85823(5) 0.51856(10) 0.61632(7) 0.0844(4) Uani 1 1 d . . . . .


_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
Pd C2 2.039(3) . ?
Pd N1 2.056(2) . ?
Pd P2 2.2523(7) . ?
Pd P1 2.3115(7) . ?
Fe1 C1 2.026(3) . ?
Fe1 C10 2.036(3) . ?
Fe1 C5 2.037(3) . ?
Fe1 C6 2.043(3) . ?
Fe1 C9 2.046(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C7 2.052(3) . ?
Fe1 C8 2.052(3) . ?
Fe1 C3 2.058(3) . ?
Fe1 C2 2.067(3) . ?
P1 C20 1.816(3) . ?
P1 C14 1.816(3) . ?
P1 C13 1.834(3) . ?
O1 C11 1.253(3) . ?
N1 C11 1.336(3) . ?
N1 C12 1.463(3) . ?
C1 C5 1.427(3) . ?
C1 C2 1.437(3) . ?
C1 C11 1.475(4) . ?
C2 C3 1.431(4) . ?
C3 C4 1.433(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.415(4) . ?
C6 C10 1.417(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(4) . ?
C14 C19 1.400(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.393(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Fe2 C51 2.027(3) . ?
Fe2 C52 2.027(3) . ?
Fe2 C57 2.037(3) . ?
Fe2 C58 2.039(4) . ?
Fe2 C59 2.042(4) . ?
Fe2 C56 2.043(3) . ?
Fe2 C53 2.051(3) . ?
Fe2 C60 2.051(4) . ?
Fe2 C55 2.055(3) . ?
Fe2 C54 2.057(3) . ?
P2 C70 1.820(3) . ?
P2 C64 1.821(3) . ?
P2 C63 1.828(3) . ?
O2 C61 1.241(4) . ?
N2 C61 1.330(4) . ?
N2 C62 1.446(4) . ?
N2 H2N 0.8743 . ?
C51 C55 1.421(4) . ?
C51 C52 1.431(4) . ?
C51 C61 1.481(4) . ?
C52 C53 1.424(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.417(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.419(6) . ?
C56 C57 1.441(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.424(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.529(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.393(4) . ?
C64 C69 1.397(4) . ?
C65 C66 1.395(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.391(4) . ?
C70 C75 1.392(4) . ?
C71 C72 1.393(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.375(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C90 Cl93 1.744(8) . ?
C90 Cl92 1.746(5) . ?
C90 Cl91 1.772(7) . ?
C90 H90 1.0000 . ?

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
C2 Pd N1 81.35(9) . . ?
C2 Pd P2 98.07(7) . . ?
N1 Pd P2 168.47(7) . . ?
C2 Pd P1 162.66(7) . . ?
N1 Pd P1 81.38(6) . . ?
P2 Pd P1 98.53(2) . . ?
C1 Fe1 C10 105.75(12) . . ?
C1 Fe1 C5 41.12(10) . . ?
C10 Fe1 C5 122.34(13) . . ?
C1 Fe1 C6 122.66(11) . . ?
C10 Fe1 C6 40.64(14) . . ?
C5 Fe1 C6 159.10(12) . . ?
C1 Fe1 C9 120.67(13) . . ?
C10 Fe1 C9 40.68(15) . . ?
C5 Fe1 C9 106.59(13) . . ?
C6 Fe1 C9 68.24(14) . . ?
C1 Fe1 C4 68.46(11) . . ?
C10 Fe1 C4 160.01(13) . . ?
C5 Fe1 C4 40.84(11) . . ?
C6 Fe1 C4 158.55(13) . . ?
C9 Fe1 C4 124.49(13) . . ?
C1 Fe1 C7 160.01(11) . . ?
C10 Fe1 C7 68.08(13) . . ?
C5 Fe1 C7 158.29(12) . . ?
C6 Fe1 C7 40.43(12) . . ?
C9 Fe1 C7 67.88(14) . . ?
C4 Fe1 C7 123.70(12) . . ?
C1 Fe1 C8 156.74(12) . . ?
C10 Fe1 C8 68.03(14) . . ?
C5 Fe1 C8 121.82(12) . . ?
C6 Fe1 C8 68.13(13) . . ?
C9 Fe1 C8 40.12(14) . . ?
C4 Fe1 C8 109.30(12) . . ?
C7 Fe1 C8 40.52(13) . . ?
C1 Fe1 C3 68.21(11) . . ?
C10 Fe1 C3 156.61(13) . . ?
C5 Fe1 C3 68.90(11) . . ?
C6 Fe1 C3 122.21(13) . . ?
C9 Fe1 C3 161.91(13) . . ?
C4 Fe1 C3 40.86(10) . . ?
C7 Fe1 C3 109.45(12) . . ?
C8 Fe1 C3 126.25(13) . . ?
C1 Fe1 C2 41.10(10) . . ?
C10 Fe1 C2 120.04(13) . . ?
C5 Fe1 C2 69.67(10) . . ?
C6 Fe1 C2 106.38(12) . . ?
C9 Fe1 C2 156.01(13) . . ?
C4 Fe1 C2 69.00(10) . . ?
C7 Fe1 C2 124.10(12) . . ?
C8 Fe1 C2 161.61(12) . . ?
C3 Fe1 C2 40.60(10) . . ?
C20 P1 C14 106.56(12) . . ?
C20 P1 C13 103.25(13) . . ?
C14 P1 C13 106.46(12) . . ?
C20 P1 Pd 114.77(9) . . ?
C14 P1 Pd 123.97(9) . . ?
C13 P1 Pd 99.24(9) . . ?
C11 N1 C12 119.7(2) . . ?
C11 N1 Pd 117.91(17) . . ?
C12 N1 Pd 122.32(16) . . ?
C5 C1 C2 109.9(2) . . ?
C5 C1 C11 130.3(2) . . ?
C2 C1 C11 119.7(2) . . ?
C5 C1 Fe1 69.85(15) . . ?
C2 C1 Fe1 70.98(15) . . ?
C11 C1 Fe1 121.82(18) . . ?
C3 C2 C1 106.0(2) . . ?
C3 C2 Pd 144.1(2) . . ?
C1 C2 Pd 109.86(18) . . ?
C3 C2 Fe1 69.35(15) . . ?
C1 C2 Fe1 67.92(15) . . ?
Pd C2 Fe1 122.30(12) . . ?
C2 C3 C4 108.9(2) . . ?
C2 C3 Fe1 70.05(15) . . ?
C4 C3 Fe1 69.16(16) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe1 C3 H3 126.8 . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 Fe1 69.20(15) . . ?
C3 C4 Fe1 69.98(15) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 106.9(2) . . ?
C4 C5 Fe1 69.96(15) . . ?
C1 C5 Fe1 69.03(14) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.8(3) . . ?
C7 C6 Fe1 70.09(17) . . ?
C10 C6 Fe1 69.42(17) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Fe1 69.48(17) . . ?
C8 C7 Fe1 69.77(17) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 Fe1 69.72(19) . . ?
C7 C8 Fe1 69.72(17) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe1 70.17(19) . . ?
C10 C9 Fe1 69.29(19) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 108.0(3) . . ?
C6 C10 Fe1 69.95(18) . . ?
C9 C10 Fe1 70.04(19) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
O1 C11 N1 126.4(2) . . ?
O1 C11 C1 122.4(2) . . ?
N1 C11 C1 111.2(2) . . ?
N1 C12 C13 109.3(2) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 P1 107.03(19) . . ?
C12 C13 H13A 110.3 . . ?
P1 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
P1 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 P1 120.9(2) . . ?
C19 C14 P1 119.7(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P1 121.7(2) . . ?
C21 C20 P1 119.2(2) . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C51 Fe2 C52 41.35(12) . . ?
C51 Fe2 C57 119.82(14) . . ?
C52 Fe2 C57 103.41(15) . . ?
C51 Fe2 C58 156.36(16) . . ?
C52 Fe2 C58 120.12(17) . . ?
C57 Fe2 C58 40.89(16) . . ?
C51 Fe2 C59 161.21(16) . . ?
C52 Fe2 C59 157.16(17) . . ?
C57 Fe2 C59 68.52(17) . . ?
C58 Fe2 C59 40.08(18) . . ?
C51 Fe2 C56 106.21(14) . . ?
C52 Fe2 C56 120.79(14) . . ?
C57 Fe2 C56 41.36(16) . . ?
C58 Fe2 C56 68.40(17) . . ?
C59 Fe2 C56 68.04(16) . . ?
C51 Fe2 C53 68.98(13) . . ?
C52 Fe2 C53 40.87(12) . . ?
C57 Fe2 C53 120.13(16) . . ?
C58 Fe2 C53 106.54(17) . . ?
C59 Fe2 C53 123.38(16) . . ?
C56 Fe2 C53 157.07(15) . . ?
C51 Fe2 C60 123.70(15) . . ?
C52 Fe2 C60 158.51(15) . . ?
C57 Fe2 C60 69.07(17) . . ?
C58 Fe2 C60 68.06(18) . . ?
C59 Fe2 C60 40.45(17) . . ?
C56 Fe2 C60 40.54(16) . . ?
C53 Fe2 C60 160.28(15) . . ?
C51 Fe2 C55 40.72(12) . . ?
C52 Fe2 C55 68.66(13) . . ?
C57 Fe2 C55 157.79(15) . . ?
C58 Fe2 C55 161.00(15) . . ?
C59 Fe2 C55 126.41(16) . . ?
C56 Fe2 C55 123.64(15) . . ?
C53 Fe2 C55 68.18(15) . . ?
C60 Fe2 C55 110.38(15) . . ?
C51 Fe2 C54 68.38(13) . . ?
C52 Fe2 C54 68.29(13) . . ?
C57 Fe2 C54 157.75(16) . . ?
C58 Fe2 C54 124.07(16) . . ?
C59 Fe2 C54 110.74(15) . . ?
C56 Fe2 C54 160.59(16) . . ?
C53 Fe2 C54 40.32(14) . . ?
C60 Fe2 C54 125.82(15) . . ?
C55 Fe2 C54 40.30(14) . . ?
C70 P2 C64 102.14(12) . . ?
C70 P2 C63 105.69(13) . . ?
C64 P2 C63 105.65(12) . . ?
C70 P2 Pd 120.41(9) . . ?
C64 P2 Pd 116.22(9) . . ?
C63 P2 Pd 105.51(9) . . ?
C61 N2 C62 122.1(3) . . ?
C61 N2 H2N 120.9 . . ?
C62 N2 H2N 115.9 . . ?
C55 C51 C52 107.7(3) . . ?
C55 C51 C61 124.7(3) . . ?
C52 C51 C61 127.6(3) . . ?
C55 C51 Fe2 70.71(18) . . ?
C52 C51 Fe2 69.33(18) . . ?
C61 C51 Fe2 125.6(2) . . ?
C53 C52 C51 108.0(3) . . ?
C53 C52 Fe2 70.46(18) . . ?
C51 C52 Fe2 69.32(17) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 125.8 . . ?
C54 C53 C52 107.7(3) . . ?
C54 C53 Fe2 70.10(19) . . ?
C52 C53 Fe2 68.68(18) . . ?
C54 C53 H53 126.2 . . ?
C52 C53 H53 126.2 . . ?
Fe2 C53 H53 126.6 . . ?
C53 C54 C55 108.7(3) . . ?
C53 C54 Fe2 69.59(19) . . ?
C55 C54 Fe2 69.77(17) . . ?
C53 C54 H54 125.7 . . ?
C55 C54 H54 125.7 . . ?
Fe2 C54 H54 126.6 . . ?
C54 C55 C51 108.0(3) . . ?
C54 C55 Fe2 69.93(19) . . ?
C51 C55 Fe2 68.57(17) . . ?
C54 C55 H55 126.0 . . ?
C51 C55 H55 126.0 . . ?
Fe2 C55 H55 127.1 . . ?
C60 C56 C57 108.3(3) . . ?
C60 C56 Fe2 70.0(2) . . ?
C57 C56 Fe2 69.11(19) . . ?
C60 C56 H56 125.9 . . ?
C57 C56 H56 125.9 . . ?
Fe2 C56 H56 126.6 . . ?
C58 C57 C56 106.4(4) . . ?
C58 C57 Fe2 69.6(2) . . ?
C56 C57 Fe2 69.5(2) . . ?
C58 C57 H57 126.8 . . ?
C56 C57 H57 126.8 . . ?
Fe2 C57 H57 125.6 . . ?
C59 C58 C57 108.9(4) . . ?
C59 C58 Fe2 70.1(2) . . ?
C57 C58 Fe2 69.5(2) . . ?
C59 C58 H58 125.5 . . ?
C57 C58 H58 125.5 . . ?
Fe2 C58 H58 126.5 . . ?
C58 C59 C60 108.9(4) . . ?
C58 C59 Fe2 69.8(2) . . ?
C60 C59 Fe2 70.1(2) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 H59 125.6 . . ?
Fe2 C59 H59 126.1 . . ?
C59 C60 C56 107.5(4) . . ?
C59 C60 Fe2 69.4(2) . . ?
C56 C60 Fe2 69.4(2) . . ?
C59 C60 H60 126.2 . . ?
C56 C60 H60 126.2 . . ?
Fe2 C60 H60 126.5 . . ?
O2 C61 N2 122.2(3) . . ?
O2 C61 C51 121.7(3) . . ?
N2 C61 C51 116.1(3) . . ?
N2 C62 C63 113.9(2) . . ?
N2 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
N2 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 P2 108.95(19) . . ?
C62 C63 H63A 109.9 . . ?
P2 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
P2 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C65 C64 C69 119.2(2) . . ?
C65 C64 P2 118.5(2) . . ?
C69 C64 P2 122.4(2) . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 120.1(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C64 120.0(3) . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C71 C70 C75 118.7(3) . . ?
C71 C70 P2 123.4(2) . . ?
C75 C70 P2 117.8(2) . . ?
C70 C71 C72 119.9(3) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 119.7(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C70 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C70 C75 H75 119.5 . . ?
Cl93 C90 Cl92 109.2(4) . . ?
Cl93 C90 Cl91 107.3(3) . . ?
Cl92 C90 Cl91 112.8(3) . . ?
Cl93 C90 H90 109.2 . . ?
Cl92 C90 H90 109.2 . . ?
Cl91 C90 H90 109.2 . . ?

_refine_diff_density_max         1.333
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.084


####################################################################### 
# 
# 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_fh11
_database_code_depnum_ccdc_archive 'CCDC 1951683'
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Cl2 Fe2 N2 O2 P2 Pd, C2 H3 N'
_chemical_formula_sum            'C52 H51 Cl2 Fe2 N3 O2 P2 Pd'
_chemical_formula_weight         1100.90

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'
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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.3817(5)
_cell_length_b                   9.5691(2)
_cell_length_c                   22.7215(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.3249(8)
_cell_angle_gamma                90
_cell_volume                     4852.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7451
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.92

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34160
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         25.998
_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             9533
_reflns_number_gt                7296
_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       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9533
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Pd Pd 0.17652(2) 0.05020(2) 0.45417(2) 0.01431(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26010(3) -0.09032(7) 0.46841(3) 0.02040(16) Uani 1 1 d . . . . .
Cl2 Cl 0.08992(3) 0.17982(7) 0.44305(3) 0.02211(17) Uani 1 1 d . . . . .
Fe1 Fe 0.52263(2) 0.20499(4) 0.63049(2) 0.01908(10) Uani 1 1 d . . . . .
P1 P 0.20020(3) 0.15529(7) 0.54512(3) 0.01559(16) Uani 1 1 d . . . . .
O1 O 0.36810(9) 0.0479(2) 0.67303(9) 0.0274(5) Uani 1 1 d . . . . .
N1 N 0.36051(11) 0.2652(2) 0.63493(11) 0.0215(6) Uani 1 1 d . . . . .
H1N H 0.384863 0.345280 0.628615 0.026 Uiso 1 1 d R U . . .
C1 C 0.45437(13) 0.1941(3) 0.68390(13) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.49886(14) 0.0924(3) 0.70123(13) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.492955 -0.005867 0.702300 0.031 Uiso 1 1 calc R U . . .
C3 C 0.55306(15) 0.1630(3) 0.71648(13) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.590060 0.120208 0.729400 0.037 Uiso 1 1 calc R U . . .
C4 C 0.54304(14) 0.3096(3) 0.70925(13) 0.0271(7) Uani 1 1 d . . . . .
H4 H 0.572003 0.381235 0.716745 0.033 Uiso 1 1 calc R U . . .
C5 C 0.48209(13) 0.3292(3) 0.68887(13) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.463056 0.416260 0.680089 0.028 Uiso 1 1 calc R U . . .
C6 C 0.48552(14) 0.1488(3) 0.54967(13) 0.0257(7) Uani 1 1 d . . . . .
H6 H 0.445321 0.119053 0.541050 0.031 Uiso 1 1 calc R U . . .
C7 C 0.53480(14) 0.0620(3) 0.56627(13) 0.0264(7) Uani 1 1 d . . . . .
H7 H 0.533450 -0.036645 0.570591 0.032 Uiso 1 1 calc R U . . .
C8 C 0.58648(14) 0.1460(3) 0.57541(13) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.625807 0.114327 0.587132 0.033 Uiso 1 1 calc R U . . .
C9 C 0.56890(14) 0.2870(3) 0.56386(13) 0.0270(7) Uani 1 1 d . . . . .
H9 H 0.594665 0.366040 0.566334 0.032 Uiso 1 1 calc R U . . .
C10 C 0.50668(14) 0.2894(3) 0.54810(13) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.483176 0.369943 0.538247 0.032 Uiso 1 1 calc R U . . .
C11 C 0.39139(13) 0.1623(3) 0.66378(13) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.29632(13) 0.2584(3) 0.62199(14) 0.0238(7) Uani 1 1 d . . . . .
H12A H 0.280342 0.354020 0.615269 0.029 Uiso 1 1 calc R U . . .
H12B H 0.277534 0.218369 0.656278 0.029 Uiso 1 1 calc R U . . .
C13 C 0.28005(12) 0.1689(3) 0.56745(13) 0.0194(7) Uani 1 1 d . . . . .
H13A H 0.295970 0.073526 0.575042 0.023 Uiso 1 1 calc R U . . .
H13B H 0.300568 0.207902 0.534018 0.023 Uiso 1 1 calc R U . . .
C14 C 0.16610(13) 0.0508(3) 0.60050(12) 0.0183(6) Uani 1 1 d . . . . .
C15 C 0.10404(14) 0.0304(3) 0.59463(14) 0.0252(7) Uani 1 1 d . . . . .
H15 H 0.080655 0.072610 0.562810 0.030 Uiso 1 1 calc R U . . .
C16 C 0.07655(15) -0.0515(3) 0.63527(15) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.034347 -0.064330 0.631425 0.037 Uiso 1 1 calc R U . . .
C17 C 0.11021(17) -0.1138(3) 0.68090(15) 0.0350(9) Uani 1 1 d . . . . .
H17 H 0.091333 -0.169234 0.708812 0.042 Uiso 1 1 calc R U . . .
C18 C 0.17144(17) -0.0958(3) 0.68618(15) 0.0398(9) Uani 1 1 d . . . . .
H18 H 0.194572 -0.139975 0.717667 0.048 Uiso 1 1 calc R U . . .
C19 C 0.19987(15) -0.0142(3) 0.64619(14) 0.0296(8) Uani 1 1 d . . . . .
H19 H 0.242159 -0.003091 0.650146 0.035 Uiso 1 1 calc R U . . .
C20 C 0.17545(13) 0.3346(3) 0.55380(12) 0.0172(6) Uani 1 1 d . . . . .
C21 C 0.14282(16) 0.3790(3) 0.59896(16) 0.0356(9) Uani 1 1 d . . . . .
H21 H 0.128325 0.313067 0.625717 0.043 Uiso 1 1 calc R U . . .
C22 C 0.13096(17) 0.5203(3) 0.60556(18) 0.0472(11) Uani 1 1 d . . . . .
H22 H 0.108099 0.550246 0.636801 0.057 Uiso 1 1 calc R U . . .
C23 C 0.15169(15) 0.6173(3) 0.56776(16) 0.0363(9) Uani 1 1 d . . . . .
H23 H 0.143575 0.713746 0.572948 0.044 Uiso 1 1 calc R U . . .
C24 C 0.18430(16) 0.5740(3) 0.52229(15) 0.0351(9) Uani 1 1 d . . . . .
H24 H 0.198751 0.640378 0.495707 0.042 Uiso 1 1 calc R U . . .
C25 C 0.19599(16) 0.4335(3) 0.51539(14) 0.0329(8) Uani 1 1 d . . . . .
H25 H 0.218474 0.403976 0.483808 0.039 Uiso 1 1 calc R U . . .
Fe2 Fe 0.33233(2) 0.38338(4) 0.35986(2) 0.01888(10) Uani 1 1 d . . . . .
P2 P 0.14656(3) -0.07457(7) 0.36895(3) 0.01531(16) Uani 1 1 d . . . . .
O2 O 0.33327(10) 0.0887(2) 0.25408(9) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.28063(11) 0.0161(2) 0.32932(11) 0.0227(6) Uani 1 1 d . . . . .
H2N H 0.274287 0.028974 0.366679 0.027 Uiso 1 1 d R U . . .
C51 C 0.35961(13) 0.1838(3) 0.34917(13) 0.0196(7) Uani 1 1 d . . . . .
C52 C 0.40523(13) 0.2780(3) 0.33293(14) 0.0239(7) Uani 1 1 d . . . . .
H52 H 0.421061 0.283882 0.295376 0.029 Uiso 1 1 calc R U . . .
C53 C 0.42244(14) 0.3605(3) 0.38280(15) 0.0278(8) Uani 1 1 d . . . . .
H53 H 0.451898 0.432102 0.384315 0.033 Uiso 1 1 calc R U . . .
C54 C 0.38875(14) 0.3194(3) 0.43035(14) 0.0249(7) Uani 1 1 d . . . . .
H54 H 0.391804 0.357981 0.468988 0.030 Uiso 1 1 calc R U . . .
C55 C 0.34965(14) 0.2103(3) 0.40967(13) 0.0228(7) Uani 1 1 d . . . . .
H55 H 0.321729 0.162978 0.432087 0.027 Uiso 1 1 calc R U . . .
C56 C 0.25705(13) 0.4045(3) 0.30393(14) 0.0251(7) Uani 1 1 d . . . . .
H56 H 0.240356 0.334926 0.277793 0.030 Uiso 1 1 calc R U . . .
C57 C 0.30020(14) 0.5064(3) 0.29034(14) 0.0261(7) Uani 1 1 d . . . . .
H57 H 0.317215 0.517243 0.253559 0.031 Uiso 1 1 calc R U . . .
C58 C 0.31319(14) 0.5884(3) 0.34137(14) 0.0264(7) Uani 1 1 d . . . . .
H58 H 0.340650 0.664216 0.344837 0.032 Uiso 1 1 calc R U . . .
C59 C 0.27821(13) 0.5385(3) 0.38670(14) 0.0246(7) Uani 1 1 d . . . . .
H59 H 0.278158 0.574436 0.425659 0.030 Uiso 1 1 calc R U . . .
C60 C 0.24332(13) 0.4247(3) 0.36292(14) 0.0259(7) Uani 1 1 d . . . . .
H60 H 0.215558 0.371412 0.383258 0.031 Uiso 1 1 calc R U . . .
C61 C 0.32433(13) 0.0933(3) 0.30678(14) 0.0216(7) Uani 1 1 d . . . . .
C62 C 0.24160(14) -0.0707(3) 0.29096(13) 0.0240(7) Uani 1 1 d . . . . .
H62A H 0.266134 -0.130193 0.266539 0.029 Uiso 1 1 calc R U . . .
H62B H 0.215970 -0.010477 0.264112 0.029 Uiso 1 1 calc R U . . .
C63 C 0.20243(13) -0.1623(3) 0.32633(13) 0.0203(7) Uani 1 1 d . . . . .
H63A H 0.228933 -0.218125 0.354139 0.024 Uiso 1 1 calc R U . . .
H63B H 0.180971 -0.228604 0.298781 0.024 Uiso 1 1 calc R U . . .
C64 C 0.10066(13) -0.2192(3) 0.39147(12) 0.0164(6) Uani 1 1 d . . . . .
C65 C 0.11193(14) -0.3584(3) 0.37619(13) 0.0223(7) Uani 1 1 d . . . . .
H65 H 0.143501 -0.379253 0.351895 0.027 Uiso 1 1 calc R U . . .
C66 C 0.07732(14) -0.4652(3) 0.39632(14) 0.0256(7) Uani 1 1 d . . . . .
H66 H 0.085281 -0.559019 0.385681 0.031 Uiso 1 1 calc R U . . .
C67 C 0.03141(15) -0.4372(3) 0.43163(14) 0.0279(8) Uani 1 1 d . . . . .
H67 H 0.007784 -0.511401 0.445164 0.033 Uiso 1 1 calc R U . . .
C68 C 0.01982(15) -0.3008(3) 0.44732(14) 0.0288(8) Uani 1 1 d . . . . .
H68 H -0.011949 -0.281422 0.471566 0.035 Uiso 1 1 calc R U . . .
C69 C 0.05424(14) -0.1923(3) 0.42790(13) 0.0240(7) Uani 1 1 d . . . . .
H69 H 0.046306 -0.099078 0.439358 0.029 Uiso 1 1 calc R U . . .
C70 C 0.10242(13) 0.0191(3) 0.31135(12) 0.0177(6) Uani 1 1 d . . . . .
C71 C 0.05703(13) -0.0472(3) 0.27651(13) 0.0238(7) Uani 1 1 d . . . . .
H71 H 0.045880 -0.140140 0.285411 0.029 Uiso 1 1 calc R U . . .
C72 C 0.02824(14) 0.0215(3) 0.22923(14) 0.0320(8) Uani 1 1 d . . . . .
H72 H -0.002919 -0.024258 0.205925 0.038 Uiso 1 1 calc R U . . .
C73 C 0.04433(15) 0.1565(3) 0.21538(15) 0.0339(9) Uani 1 1 d . . . . .
H73 H 0.024648 0.203114 0.182458 0.041 Uiso 1 1 calc R U . . .
C74 C 0.08907(16) 0.2228(3) 0.24968(15) 0.0336(8) Uani 1 1 d . . . . .
H74 H 0.100163 0.315457 0.240242 0.040 Uiso 1 1 calc R U . . .
C75 C 0.11812(15) 0.1561(3) 0.29775(14) 0.0261(7) Uani 1 1 d . . . . .
H75 H 0.148596 0.203199 0.321411 0.031 Uiso 1 1 calc R U . . .
N90 N 0.38779(19) 0.9578(4) 0.0790(2) 0.0831(14) Uani 1 1 d . . . . .
C91 C 0.3933(2) 0.8416(4) 0.08080(18) 0.0527(11) Uani 1 1 d . . . . .
C92 C 0.4010(3) 0.6915(4) 0.0815(2) 0.0803(17) Uani 1 1 d . . . . .
H92A H 0.373674 0.649383 0.050760 0.120 Uiso 1 1 calc R U . . .
H92B H 0.392008 0.654908 0.120174 0.120 Uiso 1 1 calc R U . . .
H92C H 0.442424 0.668610 0.074168 0.120 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
Pd Cl2 2.2990(7) . ?
Pd Cl1 2.3068(7) . ?
Pd P1 2.3234(8) . ?
Pd P2 2.3299(8) . ?
Fe1 C1 2.024(3) . ?
Fe1 C6 2.030(3) . ?
Fe1 C7 2.033(3) . ?
Fe1 C2 2.039(3) . ?
Fe1 C5 2.044(3) . ?
Fe1 C10 2.045(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C9 2.054(3) . ?
Fe1 C3 2.060(3) . ?
Fe1 C4 2.071(3) . ?
P1 C20 1.819(3) . ?
P1 C14 1.819(3) . ?
P1 C13 1.825(3) . ?
O1 C11 1.237(3) . ?
N1 C11 1.344(4) . ?
N1 C12 1.446(4) . ?
N1 H1N 0.9575 . ?
C1 C2 1.426(4) . ?
C1 C5 1.435(4) . ?
C1 C11 1.480(4) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(4) . ?
C6 C10 1.428(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.385(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.371(4) . ?
C20 C25 1.389(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Fe2 C51 2.025(3) . ?
Fe2 C55 2.027(3) . ?
Fe2 C60 2.037(3) . ?
Fe2 C59 2.038(3) . ?
Fe2 C56 2.042(3) . ?
Fe2 C58 2.045(3) . ?
Fe2 C52 2.051(3) . ?
Fe2 C57 2.056(3) . ?
Fe2 C53 2.056(3) . ?
Fe2 C54 2.056(3) . ?
P2 C70 1.816(3) . ?
P2 C64 1.820(3) . ?
P2 C63 1.841(3) . ?
O2 C61 1.229(3) . ?
N2 C61 1.357(4) . ?
N2 C62 1.448(4) . ?
N2 H2N 0.8797 . ?
C51 C52 1.431(4) . ?
C51 C55 1.432(4) . ?
C51 C61 1.479(4) . ?
C52 C53 1.410(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.411(4) . ?
C56 C57 1.422(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.412(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.423(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 C63 1.513(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.400(4) . ?
C64 C65 1.404(4) . ?
C65 C66 1.381(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.393(4) . ?
C70 C75 1.397(4) . ?
C71 C72 1.377(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
N90 C91 1.119(5) . ?
C91 C92 1.447(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

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
Cl2 Pd Cl1 176.38(3) . . ?
Cl2 Pd P1 89.90(3) . . ?
Cl1 Pd P1 89.96(3) . . ?
Cl2 Pd P2 89.87(3) . . ?
Cl1 Pd P2 89.85(3) . . ?
P1 Pd P2 173.25(3) . . ?
C1 Fe1 C6 104.66(12) . . ?
C1 Fe1 C7 122.93(12) . . ?
C6 Fe1 C7 40.59(12) . . ?
C1 Fe1 C2 41.10(11) . . ?
C6 Fe1 C2 117.39(13) . . ?
C7 Fe1 C2 105.50(12) . . ?
C1 Fe1 C5 41.30(11) . . ?
C6 Fe1 C5 124.74(13) . . ?
C7 Fe1 C5 161.28(13) . . ?
C2 Fe1 C5 68.94(12) . . ?
C1 Fe1 C10 118.79(12) . . ?
C6 Fe1 C10 41.01(12) . . ?
C7 Fe1 C10 68.45(12) . . ?
C2 Fe1 C10 153.18(13) . . ?
C5 Fe1 C10 107.99(12) . . ?
C1 Fe1 C8 160.89(12) . . ?
C6 Fe1 C8 68.35(13) . . ?
C7 Fe1 C8 40.44(12) . . ?
C2 Fe1 C8 124.86(12) . . ?
C5 Fe1 C8 157.06(12) . . ?
C10 Fe1 C8 68.37(12) . . ?
C1 Fe1 C9 155.10(12) . . ?
C6 Fe1 C9 68.22(13) . . ?
C7 Fe1 C9 68.03(12) . . ?
C2 Fe1 C9 163.60(13) . . ?
C5 Fe1 C9 121.96(12) . . ?
C10 Fe1 C9 40.28(12) . . ?
C8 Fe1 C9 40.64(12) . . ?
C1 Fe1 C3 68.39(12) . . ?
C6 Fe1 C3 152.86(13) . . ?
C7 Fe1 C3 119.78(13) . . ?
C2 Fe1 C3 40.20(12) . . ?
C5 Fe1 C3 68.23(12) . . ?
C10 Fe1 C3 165.39(13) . . ?
C8 Fe1 C3 109.25(13) . . ?
C9 Fe1 C3 128.67(13) . . ?
C1 Fe1 C4 68.54(12) . . ?
C6 Fe1 C4 163.35(12) . . ?
C7 Fe1 C4 155.84(13) . . ?
C2 Fe1 C4 68.16(13) . . ?
C5 Fe1 C4 40.35(11) . . ?
C10 Fe1 C4 127.71(13) . . ?
C8 Fe1 C4 122.84(13) . . ?
C9 Fe1 C4 111.20(13) . . ?
C3 Fe1 C4 40.46(12) . . ?
C20 P1 C14 107.25(12) . . ?
C20 P1 C13 101.68(13) . . ?
C14 P1 C13 107.46(14) . . ?
C20 P1 Pd 117.00(10) . . ?
C14 P1 Pd 107.33(9) . . ?
C13 P1 Pd 115.53(9) . . ?
C11 N1 C12 122.2(2) . . ?
C11 N1 H1N 112.4 . . ?
C12 N1 H1N 125.0 . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C11 125.0(3) . . ?
C5 C1 C11 127.3(3) . . ?
C2 C1 Fe1 70.00(16) . . ?
C5 C1 Fe1 70.08(16) . . ?
C11 C1 Fe1 124.7(2) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 Fe1 70.70(18) . . ?
C1 C2 Fe1 68.90(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.0 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Fe1 69.10(18) . . ?
C4 C3 Fe1 70.20(18) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 68.78(17) . . ?
C3 C4 Fe1 69.34(17) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 127.4 . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe1 70.87(16) . . ?
C1 C5 Fe1 68.61(15) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.9(3) . . ?
C7 C6 Fe1 69.84(18) . . ?
C10 C6 Fe1 70.08(17) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 125.6 . . ?
C6 C7 C8 108.7(3) . . ?
C6 C7 Fe1 69.57(16) . . ?
C8 C7 Fe1 70.36(17) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 Fe1 69.20(17) . . ?
C9 C8 Fe1 69.88(17) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 Fe1 69.55(17) . . ?
C8 C9 Fe1 69.49(17) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 107.5(3) . . ?
C9 C10 Fe1 70.17(18) . . ?
C6 C10 Fe1 68.90(17) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 N1 121.5(3) . . ?
O1 C11 C1 122.2(3) . . ?
N1 C11 C1 116.3(2) . . ?
N1 C12 C13 111.3(2) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 P1 115.72(19) . . ?
C12 C13 H13A 108.3 . . ?
P1 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
P1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C19 C14 C15 119.4(3) . . ?
C19 C14 P1 122.1(2) . . ?
C15 C14 P1 118.4(2) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 119.5(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C25 118.7(3) . . ?
C21 C20 P1 123.9(2) . . ?
C25 C20 P1 117.2(2) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C51 Fe2 C55 41.38(11) . . ?
C51 Fe2 C60 119.43(12) . . ?
C55 Fe2 C60 106.60(12) . . ?
C51 Fe2 C59 156.06(12) . . ?
C55 Fe2 C59 121.40(12) . . ?
C60 Fe2 C59 40.86(12) . . ?
C51 Fe2 C56 105.12(12) . . ?
C55 Fe2 C56 122.84(12) . . ?
C60 Fe2 C56 40.46(12) . . ?
C59 Fe2 C56 68.46(12) . . ?
C51 Fe2 C58 160.12(12) . . ?
C55 Fe2 C58 157.97(13) . . ?
C60 Fe2 C58 68.33(12) . . ?
C59 Fe2 C58 40.78(11) . . ?
C56 Fe2 C58 68.10(12) . . ?
C51 Fe2 C52 41.10(11) . . ?
C55 Fe2 C52 69.00(12) . . ?
C60 Fe2 C52 155.19(12) . . ?
C59 Fe2 C52 162.14(12) . . ?
C56 Fe2 C52 120.05(13) . . ?
C58 Fe2 C52 124.72(12) . . ?
C51 Fe2 C57 122.61(12) . . ?
C55 Fe2 C57 159.70(12) . . ?
C60 Fe2 C57 68.21(12) . . ?
C59 Fe2 C57 68.38(12) . . ?
C56 Fe2 C57 40.61(12) . . ?
C58 Fe2 C57 40.29(12) . . ?
C52 Fe2 C57 107.00(12) . . ?
C51 Fe2 C53 68.35(12) . . ?
C55 Fe2 C53 68.21(12) . . ?
C60 Fe2 C53 162.73(13) . . ?
C59 Fe2 C53 126.56(13) . . ?
C56 Fe2 C53 156.28(13) . . ?
C58 Fe2 C53 109.92(12) . . ?
C52 Fe2 C53 40.17(12) . . ?
C57 Fe2 C53 122.37(12) . . ?
C51 Fe2 C54 68.89(12) . . ?
C55 Fe2 C54 40.69(11) . . ?
C60 Fe2 C54 125.15(13) . . ?
C59 Fe2 C54 109.13(12) . . ?
C56 Fe2 C54 160.62(12) . . ?
C58 Fe2 C54 123.53(12) . . ?
C52 Fe2 C54 68.30(13) . . ?
C57 Fe2 C54 158.04(12) . . ?
C53 Fe2 C54 40.35(12) . . ?
C70 P2 C64 106.87(13) . . ?
C70 P2 C63 101.54(13) . . ?
C64 P2 C63 102.79(12) . . ?
C70 P2 Pd 116.93(9) . . ?
C64 P2 Pd 106.82(9) . . ?
C63 P2 Pd 120.43(10) . . ?
C61 N2 C62 120.3(2) . . ?
C61 N2 H2N 117.5 . . ?
C62 N2 H2N 121.8 . . ?
C52 C51 C55 107.6(3) . . ?
C52 C51 C61 123.9(3) . . ?
C55 C51 C61 127.9(3) . . ?
C52 C51 Fe2 70.40(15) . . ?
C55 C51 Fe2 69.39(15) . . ?
C61 C51 Fe2 118.6(2) . . ?
C53 C52 C51 107.6(3) . . ?
C53 C52 Fe2 70.14(17) . . ?
C51 C52 Fe2 68.50(15) . . ?
C53 C52 H52 126.2 . . ?
C51 C52 H52 126.2 . . ?
Fe2 C52 H52 126.7 . . ?
C52 C53 C54 109.2(3) . . ?
C52 C53 Fe2 69.69(18) . . ?
C54 C53 Fe2 69.83(17) . . ?
C52 C53 H53 125.4 . . ?
C54 C53 H53 125.4 . . ?
Fe2 C53 H53 126.7 . . ?
C53 C54 C55 107.5(3) . . ?
C53 C54 Fe2 69.82(18) . . ?
C55 C54 Fe2 68.55(17) . . ?
C53 C54 H54 126.2 . . ?
C55 C54 H54 126.2 . . ?
Fe2 C54 H54 127.0 . . ?
C54 C55 C51 108.1(3) . . ?
C54 C55 Fe2 70.76(16) . . ?
C51 C55 Fe2 69.23(16) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 125.6 . . ?
C60 C56 C57 108.2(3) . . ?
C60 C56 Fe2 69.58(18) . . ?
C57 C56 Fe2 70.20(18) . . ?
C60 C56 H56 125.9 . . ?
C57 C56 H56 125.9 . . ?
Fe2 C56 H56 125.9 . . ?
C58 C57 C56 107.7(3) . . ?
C58 C57 Fe2 69.46(17) . . ?
C56 C57 Fe2 69.19(17) . . ?
C58 C57 H57 126.2 . . ?
C56 C57 H57 126.2 . . ?
Fe2 C57 H57 126.8 . . ?
C57 C58 C59 108.5(3) . . ?
C57 C58 Fe2 70.26(16) . . ?
C59 C58 Fe2 69.32(16) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 H58 125.8 . . ?
Fe2 C58 H58 126.2 . . ?
C60 C59 C58 107.4(3) . . ?
C60 C59 Fe2 69.55(16) . . ?
C58 C59 Fe2 69.89(16) . . ?
C60 C59 H59 126.3 . . ?
C58 C59 H59 126.3 . . ?
Fe2 C59 H59 125.8 . . ?
C56 C60 C59 108.2(3) . . ?
C56 C60 Fe2 69.97(17) . . ?
C59 C60 Fe2 69.58(17) . . ?
C56 C60 H60 125.9 . . ?
C59 C60 H60 125.9 . . ?
Fe2 C60 H60 126.1 . . ?
O2 C61 N2 121.5(3) . . ?
O2 C61 C51 122.5(3) . . ?
N2 C61 C51 116.0(3) . . ?
N2 C62 C63 111.1(2) . . ?
N2 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
N2 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 P2 117.32(19) . . ?
C62 C63 H63A 108.0 . . ?
P2 C63 H63A 108.0 . . ?
C62 C63 H63B 108.0 . . ?
P2 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C69 C64 C65 118.4(3) . . ?
C69 C64 P2 119.1(2) . . ?
C65 C64 P2 122.4(2) . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.7(3) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.8(3) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C64 120.4(3) . . ?
C68 C69 H69 119.8 . . ?
C64 C69 H69 119.8 . . ?
C71 C70 C75 119.1(3) . . ?
C71 C70 P2 121.2(2) . . ?
C75 C70 P2 119.4(2) . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.5(3) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 C72 119.5(3) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 120.9(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C70 119.7(3) . . ?
C74 C75 H75 120.1 . . ?
C70 C75 H75 120.1 . . ?
N90 C91 C92 178.4(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.083

