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

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

data_Pd(dppf)TE
_database_code_depnum_ccdc_archive 'CCDC 1422927'
loop_
_audit_author_name
_audit_author_address
'Oscar Enrique Piro'
;Universidad Nacional de La Plata, Argentina
Argentina
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"1,1'-bis (dipheny1phosphino)ferrocene 5-nitrofuryl-N-ethylthiosemicarbazonato palladium(II) hexafluorophosphate'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H37 F6 Fe N4 O3 P3 Pd S'
_chemical_formula_weight         1046.97

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'
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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8125(5)
_cell_length_b                   10.3191(5)
_cell_length_c                   32.640(1)
_cell_angle_alpha                90
_cell_angle_beta                 98.143(4)
_cell_angle_gamma                90
_cell_volume                     4272.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3902
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      27.1150
_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.79635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            23277
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.203
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9193
_reflns_number_gt                6293
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0285P)²+1.0959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_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         9193
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT910_PddppfTE            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          15 Note  
RESPONSE: Probably due to the shadow cast by Oxford duo beamstop
;
# end Validation Reply Form 
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
C1A C 0.8070(3) 0.4034(4) 0.34644(11) 0.0259(9) Uani 1 1 d . . . . .
C1B C 0.8599(3) 0.5244(4) 0.35149(11) 0.0309(10) Uani 1 1 d . . . . .
H1B H 0.8290 0.6040 0.3557 0.037 Uiso 1 1 calc R U . . .
C1C C 0.9685(3) 0.5027(5) 0.34900(11) 0.0370(11) Uani 1 1 d . . . . .
H1C H 1.0211 0.5655 0.3515 0.044 Uiso 1 1 calc R U . . .
C1D C 0.9824(3) 0.3699(5) 0.34205(12) 0.0409(12) Uani 1 1 d . . . . .
H1D H 1.0458 0.3299 0.3388 0.049 Uiso 1 1 calc R U . . .
C1E C 0.8844(3) 0.3075(5) 0.34074(11) 0.0336(10) Uani 1 1 d . . . . .
H1E H 0.8720 0.2193 0.3368 0.040 Uiso 1 1 calc R U . . .
C1F C 0.8508(3) 0.4073(4) 0.44670(10) 0.0279(9) Uani 1 1 d . . . . .
C1G C 0.8813(3) 0.2766(4) 0.43993(12) 0.0344(10) Uani 1 1 d . . . . .
H1G H 0.8367 0.2053 0.4356 0.041 Uiso 1 1 calc R U . . .
C1H C 0.9933(3) 0.2761(5) 0.44109(12) 0.0443(13) Uani 1 1 d . . . . .
H1H H 1.0346 0.2039 0.4376 0.053 Uiso 1 1 calc R U . . .
C1I C 1.0299(3) 0.4030(5) 0.44832(12) 0.0433(13) Uani 1 1 d . . . . .
H1I H 1.0999 0.4290 0.4501 0.052 Uiso 1 1 calc R U . . .
C1J C 0.9437(3) 0.4855(5) 0.45250(11) 0.0348(11) Uani 1 1 d . . . . .
H1J H 0.9470 0.5740 0.4580 0.042 Uiso 1 1 calc R U . . .
C2A C 0.6002(3) 0.5070(4) 0.32314(11) 0.0299(9) Uani 1 1 d . . . . .
C2B C 0.5061(3) 0.5499(5) 0.33544(14) 0.0436(12) Uani 1 1 d . . . . .
H2B H 0.4802 0.5100 0.3575 0.052 Uiso 1 1 calc R U . . .
C2C C 0.4513(4) 0.6515(6) 0.31501(18) 0.0628(15) Uani 1 1 d . . . . .
H2C H 0.3898 0.6812 0.3239 0.075 Uiso 1 1 calc R U . . .
C2D C 0.4866(5) 0.7089(6) 0.28171(18) 0.0686(17) Uani 1 1 d . . . . .
H2D H 0.4479 0.7755 0.2676 0.082 Uiso 1 1 calc R U . . .
C2E C 0.5791(5) 0.6681(5) 0.26920(15) 0.0614(15) Uani 1 1 d . . . . .
H2E H 0.6033 0.7073 0.2467 0.074 Uiso 1 1 calc R U . . .
C2F C 0.6357(4) 0.5695(5) 0.28995(13) 0.0440(12) Uani 1 1 d . . . . .
H2F H 0.6991 0.5439 0.2817 0.053 Uiso 1 1 calc R U . . .
C2G C 0.6480(3) 0.2366(4) 0.31238(11) 0.0292(10) Uani 1 1 d . . . . .
C2H C 0.6067(3) 0.2539(5) 0.27107(12) 0.0382(11) Uani 1 1 d . . . . .
H2H H 0.5896 0.3365 0.2608 0.046 Uiso 1 1 calc R U . . .
C2I C 0.5913(4) 0.1472(5) 0.24527(14) 0.0511(14) Uani 1 1 d . . . . .
H2I H 0.5629 0.1584 0.2177 0.061 Uiso 1 1 calc R U . . .
C2J C 0.6173(4) 0.0254(5) 0.25981(14) 0.0501(13) Uani 1 1 d . . . . .
H2J H 0.6056 -0.0453 0.2421 0.060 Uiso 1 1 calc R U . . .
C2K C 0.6605(4) 0.0068(5) 0.30033(14) 0.0496(13) Uani 1 1 d . . . . .
H2K H 0.6798 -0.0758 0.3100 0.059 Uiso 1 1 calc R U . . .
C2L C 0.6751(3) 0.1131(5) 0.32668(13) 0.0384(11) Uani 1 1 d . . . . .
H2L H 0.7033 0.1011 0.3543 0.046 Uiso 1 1 calc R U . . .
C3A C 0.6748(3) 0.6070(4) 0.43512(11) 0.0280(9) Uani 1 1 d . . . . .
C3B C 0.7389(4) 0.7012(5) 0.42171(13) 0.0420(11) Uani 1 1 d . . . . .
H3B H 0.8100 0.6839 0.4213 0.050 Uiso 1 1 calc R U . . .
C3C C 0.6978(4) 0.8210(5) 0.40893(15) 0.0576(15) Uani 1 1 d . . . . .
H3C H 0.7412 0.8832 0.3995 0.069 Uiso 1 1 calc R U . . .
C3D C 0.5940(5) 0.8484(5) 0.41009(15) 0.0574(14) Uani 1 1 d . . . . .
H3D H 0.5673 0.9293 0.4015 0.069 Uiso 1 1 calc R U . . .
C3E C 0.5292(4) 0.7583(5) 0.42366(14) 0.0487(13) Uani 1 1 d . . . . .
H3E H 0.4587 0.7776 0.4247 0.058 Uiso 1 1 calc R U . . .
C3F C 0.5694(3) 0.6374(5) 0.43586(12) 0.0383(11) Uani 1 1 d . . . . .
H3F H 0.5249 0.5754 0.4447 0.046 Uiso 1 1 calc R U . . .
C3G C 0.7178(3) 0.4405(4) 0.50683(11) 0.0253(9) Uani 1 1 d . . . . .
C3H C 0.6789(3) 0.5413(5) 0.52851(12) 0.0377(11) Uani 1 1 d . . . . .
H3H H 0.6455 0.6116 0.5144 0.045 Uiso 1 1 calc R U . . .
C3I C 0.6904(3) 0.5362(5) 0.57155(13) 0.0468(13) Uani 1 1 d . . . . .
H3I H 0.6634 0.6033 0.5859 0.056 Uiso 1 1 calc R U . . .
C3J C 0.7394(3) 0.4369(6) 0.59275(13) 0.0469(13) Uani 1 1 d . . . . .
H3J H 0.7471 0.4366 0.6215 0.056 Uiso 1 1 calc R U . . .
C3K C 0.7785(3) 0.3351(5) 0.57195(12) 0.0435(12) Uani 1 1 d . . . . .
H3K H 0.8117 0.2656 0.5865 0.052 Uiso 1 1 calc R U . . .
C3L C 0.7675(3) 0.3379(4) 0.52896(12) 0.0365(11) Uani 1 1 d . . . . .
H3L H 0.7939 0.2698 0.5148 0.044 Uiso 1 1 calc R U . . .
C4A C 0.4394(3) 0.1468(4) 0.44772(12) 0.0321(10) Uani 1 1 d . . . . .
C4B C 0.4353(3) 0.1866(5) 0.34408(12) 0.0377(11) Uani 1 1 d . . . . .
H4B H 0.4677 0.2389 0.3264 0.045 Uiso 1 1 calc R U . . .
C4C C 0.3538(3) 0.1016(5) 0.32469(12) 0.0401(12) Uani 1 1 d . . . . .
C4D C 0.2804(4) 0.0191(6) 0.33543(15) 0.0624(16) Uani 1 1 d . . . . .
H4D H 0.2649 0.0043 0.3620 0.075 Uiso 1 1 calc R U . . .
C4E C 0.2319(4) -0.0402(6) 0.29881(16) 0.0726(19) Uani 1 1 d . . . . .
H4E H 0.1779 -0.1012 0.2962 0.087 Uiso 1 1 calc R U . . .
C4F C 0.2791(4) 0.0087(6) 0.26883(14) 0.0522(14) Uani 1 1 d . . . . .
C4G C 0.2816(4) 0.0271(6) 0.46036(14) 0.0603(16) Uani 1 1 d . . . . .
H4G1 H 0.2963 -0.0606 0.4521 0.072 Uiso 1 1 calc R U . . .
H4G2 H 0.2443 0.0713 0.4364 0.072 Uiso 1 1 calc R U . . .
C4H C 0.2129(4) 0.0224(6) 0.49401(16) 0.0708(17) Uani 1 1 d . . . . .
H4H1 H 0.1485 -0.0221 0.4841 0.106 Uiso 1 1 calc R U . . .
H4H2 H 0.2491 -0.0227 0.5175 0.106 Uiso 1 1 calc R U . . .
H4H3 H 0.1971 0.1091 0.5019 0.106 Uiso 1 1 calc R U . . .
N4A N 0.3806(3) 0.0940(4) 0.47397(11) 0.0495(11) Uani 1 1 d . . . . .
H4A H 0.4022 0.0997 0.5001 0.059 Uiso 1 1 calc R U . . .
N4B N 0.4095(3) 0.1304(4) 0.40816(9) 0.0345(9) Uani 1 1 d . . . . .
N4C N 0.4688(2) 0.1990(3) 0.38299(9) 0.0295(8) Uani 1 1 d . . . . .
N4D N 0.2663(4) -0.0176(6) 0.22518(14) 0.0754(16) Uani 1 1 d . . . . .
O4A O 0.3524(2) 0.0966(4) 0.28249(8) 0.0508(9) Uani 1 1 d . . . . .
O4B O 0.2061(4) -0.1058(5) 0.21343(13) 0.1115(18) Uani 1 1 d . . . . .
O4C O 0.3132(4) 0.0499(6) 0.20367(12) 0.118(2) Uani 1 1 d . . . . .
F1 F 0.9869(4) 0.0107(4) 0.33136(14) 0.1367(18) Uani 1 1 d . . . . .
F2 F 1.0610(3) -0.1787(3) 0.34809(12) 0.0928(12) Uani 1 1 d . . . . .
F3 F 0.9747(3) -0.1879(4) 0.40246(13) 0.1198(16) Uani 1 1 d . . . . .
F4 F 0.9034(2) 0.0070(3) 0.38665(12) 0.0894(11) Uani 1 1 d . . . . .
F5 F 1.0782(3) -0.0202(5) 0.39330(15) 0.1421(19) Uani 1 1 d . . . . .
F6 F 0.8846(3) -0.1572(4) 0.34282(15) 0.1303(17) Uani 1 1 d . . . . .
P2 P 0.66858(8) 0.37020(11) 0.34891(3) 0.0250(2) Uani 1 1 d . . . . .
P3 P 0.71590(8) 0.44425(10) 0.45053(3) 0.0241(2) Uani 1 1 d . . . . .
P4 P 0.98268(11) -0.08557(15) 0.36725(5) 0.0559(4) Uani 1 1 d . . . . .
S S 0.54801(8) 0.23821(12) 0.47027(3) 0.0343(3) Uani 1 1 d . . . . .
Fe Fe 0.92007(4) 0.39777(6) 0.39609(2) 0.02734(15) Uani 1 1 d . . . . .
Pd Pd 0.60204(2) 0.31087(3) 0.41068(2) 0.02417(9) 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
C1A C1E 1.432(6) . ?
C1A C1B 1.419(5) . ?
C1A P2 1.819(4) . ?
C1A Fe 2.016(4) . ?
C1B C1C 1.423(5) . ?
C1B Fe 2.026(4) . ?
C1C C1D 1.404(6) . ?
C1C Fe 2.047(4) . ?
C1D C1E 1.407(6) . ?
C1D Fe 2.057(4) . ?
C1E Fe 2.027(4) . ?
C1F C1J 1.429(5) . ?
C1F C1G 1.430(6) . ?
C1F P3 1.791(4) . ?
C1F Fe 1.985(3) . ?
C1G C1H 1.430(6) . ?
C1G Fe 2.014(4) . ?
C1H C1I 1.400(7) . ?
C1H Fe 2.055(4) . ?
C1I C1J 1.416(6) . ?
C1I Fe 2.052(4) . ?
C1J Fe 2.035(4) . ?
C2A C2F 1.392(5) . ?
C2A C2B 1.396(6) . ?
C2A P2 1.806(4) . ?
C2B C2C 1.379(6) . ?
C2C C2D 1.370(7) . ?
C2D C2E 1.373(7) . ?
C2E C2F 1.372(6) . ?
C2G C2H 1.388(5) . ?
C2G C2L 1.384(6) . ?
C2G P2 1.818(4) . ?
C2H C2I 1.384(6) . ?
C2I C2J 1.367(7) . ?
C2J C2K 1.373(6) . ?
C2K C2L 1.390(6) . ?
C3A C3B 1.383(6) . ?
C3A C3F 1.390(5) . ?
C3A P3 1.810(4) . ?
C3B C3C 1.385(6) . ?
C3C C3D 1.365(7) . ?
C3D C3E 1.362(7) . ?
C3E C3F 1.386(6) . ?
C3G C3H 1.390(6) . ?
C3G C3L 1.384(6) . ?
C3G P3 1.835(4) . ?
C3H C3I 1.392(5) . ?
C3I C3J 1.342(6) . ?
C3J C3K 1.383(6) . ?
C3K C3L 1.391(5) . ?
C4A N4B 1.305(5) . ?
C4A N4A 1.334(5) . ?
C4A S 1.755(4) . ?
C4B N4C 1.288(5) . ?
C4B C4C 1.440(6) . ?
C4C C4D 1.352(6) . ?
C4C O4A 1.376(4) . ?
C4D C4E 1.407(6) . ?
C4E C4F 1.321(7) . ?
C4F O4A 1.336(5) . ?
C4F N4D 1.437(6) . ?
C4G N4A 1.458(5) . ?
C4G C4H 1.502(6) . ?
N4B N4C 1.390(4) . ?
N4C Pd 2.151(3) . ?
N4D O4B 1.219(6) . ?
N4D O4C 1.208(6) . ?
F1 P4 1.543(4) . ?
F2 P4 1.581(3) . ?
F3 P4 1.575(4) . ?
F4 P4 1.590(3) . ?
F5 P4 1.543(4) . ?
F6 P4 1.574(4) . ?
P2 Pd 2.3777(10) . ?
P3 Pd 2.2752(10) . ?
S Pd 2.2817(10) . ?

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
C1E C1A C1B 107.2(3) . . ?
C1E C1A P2 124.9(3) . . ?
C1B C1A P2 127.8(3) . . ?
C1E C1A Fe 69.7(2) . . ?
C1B C1A Fe 69.8(2) . . ?
P2 C1A Fe 123.58(18) . . ?
C1C C1B C1A 108.0(4) . . ?
C1C C1B Fe 70.4(2) . . ?
C1A C1B Fe 69.1(2) . . ?
C1D C1C C1B 108.1(4) . . ?
C1D C1C Fe 70.4(2) . . ?
C1B C1C Fe 68.7(2) . . ?
C1E C1D C1C 108.6(4) . . ?
C1E C1D Fe 68.7(2) . . ?
C1C C1D Fe 69.6(2) . . ?
C1D C1E C1A 108.1(4) . . ?
C1D C1E Fe 71.0(2) . . ?
C1A C1E Fe 68.9(2) . . ?
C1J C1F C1G 108.2(4) . . ?
C1J C1F P3 131.7(3) . . ?
C1G C1F P3 120.0(3) . . ?
C1J C1F Fe 71.1(2) . . ?
C1G C1F Fe 70.1(2) . . ?
P3 C1F Fe 128.2(2) . . ?
C1H C1G C1F 107.2(4) . . ?
C1H C1G Fe 71.0(2) . . ?
C1F C1G Fe 68.0(2) . . ?
C1I C1H C1G 108.2(4) . . ?
C1I C1H Fe 69.9(3) . . ?
C1G C1H Fe 67.9(2) . . ?
C1H C1I C1J 109.4(4) . . ?
C1H C1I Fe 70.2(2) . . ?
C1J C1I Fe 69.1(2) . . ?
C1I C1J C1F 107.1(4) . . ?
C1I C1J Fe 70.3(2) . . ?
C1F C1J Fe 67.3(2) . . ?
C2F C2A C2B 117.9(4) . . ?
C2F C2A P2 122.3(3) . . ?
C2B C2A P2 119.8(3) . . ?
C2C C2B C2A 120.2(4) . . ?
C2D C2C C2B 120.7(5) . . ?
C2C C2D C2E 119.9(5) . . ?
C2D C2E C2F 119.9(5) . . ?
C2E C2F C2A 121.3(4) . . ?
C2H C2G C2L 119.3(4) . . ?
C2H C2G P2 122.6(3) . . ?
C2L C2G P2 118.1(3) . . ?
C2I C2H C2G 119.4(4) . . ?
C2J C2I C2H 120.9(4) . . ?
C2I C2J C2K 120.6(4) . . ?
C2L C2K C2J 119.0(5) . . ?
C2K C2L C2G 120.8(4) . . ?
C3B C3A C3F 118.0(4) . . ?
C3B C3A P3 125.2(3) . . ?
C3F C3A P3 116.7(3) . . ?
C3A C3B C3C 120.3(4) . . ?
C3D C3C C3B 120.5(5) . . ?
C3C C3D C3E 120.6(5) . . ?
C3D C3E C3F 119.2(4) . . ?
C3A C3F C3E 121.4(4) . . ?
C3H C3G C3L 118.6(4) . . ?
C3H C3G P3 122.6(3) . . ?
C3L C3G P3 118.6(3) . . ?
C3G C3H C3I 119.4(4) . . ?
C3J C3I C3H 121.6(4) . . ?
C3I C3J C3K 120.2(4) . . ?
C3J C3K C3L 119.2(4) . . ?
C3G C3L C3K 121.1(4) . . ?
N4B C4A N4A 118.0(4) . . ?
N4B C4A S 126.1(3) . . ?
N4A C4A S 115.9(3) . . ?
N4C C4B C4C 127.8(4) . . ?
C4D C4C O4A 108.9(4) . . ?
C4D C4C C4B 139.3(4) . . ?
O4A C4C C4B 111.7(4) . . ?
C4C C4D C4E 107.1(4) . . ?
C4F C4E C4D 105.6(5) . . ?
C4E C4F O4A 112.7(4) . . ?
C4E C4F N4D 131.5(5) . . ?
O4A C4F N4D 115.8(5) . . ?
N4A C4G C4H 111.5(4) . . ?
C4A N4A C4G 122.9(4) . . ?
C4A N4B N4C 114.2(3) . . ?
C4B N4C N4B 113.5(3) . . ?
C4B N4C Pd 127.0(3) . . ?
N4B N4C Pd 119.5(2) . . ?
O4B N4D O4C 126.3(5) . . ?
O4B N4D C4F 115.6(6) . . ?
O4C N4D C4F 118.1(5) . . ?
C4F O4A C4C 105.6(3) . . ?
C2A P2 C1A 104.13(19) . . ?
C2A P2 C2G 105.77(19) . . ?
C1A P2 C2G 99.55(18) . . ?
C2A P2 Pd 112.80(13) . . ?
C1A P2 Pd 123.70(12) . . ?
C2G P2 Pd 108.95(13) . . ?
C1F P3 C3A 115.08(19) . . ?
C1F P3 C3G 100.91(17) . . ?
C3A P3 C3G 105.07(18) . . ?
C1F P3 Pd 112.22(14) . . ?
C3A P3 Pd 105.35(13) . . ?
C3G P3 Pd 118.45(13) . . ?
F5 P4 F1 91.5(3) . . ?
F5 P4 F6 176.8(3) . . ?
F1 P4 F6 91.6(3) . . ?
F5 P4 F3 91.1(3) . . ?
F1 P4 F3 177.3(3) . . ?
F6 P4 F3 85.7(3) . . ?
F5 P4 F2 89.2(2) . . ?
F1 P4 F2 89.9(2) . . ?
F6 P4 F2 91.2(2) . . ?
F3 P4 F2 89.5(2) . . ?
F5 P4 F4 91.1(2) . . ?
F1 P4 F4 90.5(2) . . ?
F6 P4 F4 88.5(2) . . ?
F3 P4 F4 90.1(2) . . ?
F2 P4 F4 179.5(2) . . ?
C4A S Pd 97.90(13) . . ?
C1F Fe C1G 41.89(16) . . ?
C1F Fe C1A 108.19(15) . . ?
C1G Fe C1A 111.57(16) . . ?
C1F Fe C1B 113.35(16) . . ?
C1G Fe C1B 143.50(16) . . ?
C1A Fe C1B 41.11(15) . . ?
C1F Fe C1J 41.61(15) . . ?
C1G Fe C1J 69.74(18) . . ?
C1A Fe C1J 135.42(17) . . ?
C1B Fe C1J 110.84(18) . . ?
C1F Fe C1E 133.90(16) . . ?
C1G Fe C1E 107.51(18) . . ?
C1A Fe C1E 41.48(16) . . ?
C1B Fe C1E 68.96(17) . . ?
C1J Fe C1E 175.35(15) . . ?
C1F Fe C1D 173.76(19) . . ?
C1G Fe C1D 133.4(2) . . ?
C1A Fe C1D 68.70(16) . . ?
C1B Fe C1D 68.18(17) . . ?
C1J Fe C1D 144.26(17) . . ?
C1E Fe C1D 40.29(16) . . ?
C1F Fe C1C 144.82(19) . . ?
C1G Fe C1C 173.23(19) . . ?
C1A Fe C1C 68.95(15) . . ?
C1B Fe C1C 40.90(15) . . ?
C1J Fe C1C 114.95(18) . . ?
C1E Fe C1C 68.15(18) . . ?
C1D Fe C1C 40.02(17) . . ?
C1F Fe C1H 69.41(17) . . ?
C1G Fe C1H 41.11(16) . . ?
C1A Fe C1H 142.71(19) . . ?
C1B Fe C1H 175.20(17) . . ?
C1J Fe C1H 68.35(19) . . ?
C1E Fe C1H 112.26(19) . . ?
C1D Fe C1H 109.52(18) . . ?
C1C Fe C1H 134.71(17) . . ?
C1F Fe C1I 69.05(16) . . ?
C1G Fe C1I 68.60(18) . . ?
C1A Fe C1I 175.91(19) . . ?
C1B Fe C1I 136.6(2) . . ?
C1J Fe C1I 40.55(17) . . ?
C1E Fe C1I 142.60(19) . . ?
C1D Fe C1I 114.35(17) . . ?
C1C Fe C1I 111.40(18) . . ?
C1H Fe C1I 39.85(19) . . ?
N4C Pd P3 166.25(8) . . ?
N4C Pd S 82.15(8) . . ?
P3 Pd S 87.64(4) . . ?
N4C Pd P2 98.06(8) . . ?
P3 Pd P2 92.93(4) . . ?
S Pd P2 174.86(4) . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-hexane'
####################################################################### 
# 
# 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_Pt(dppf)TE
_database_code_depnum_ccdc_archive 'CCDC 1422928'
loop_
_audit_author_name
_audit_author_address
'Oscar Enrique Piro'
;Universidad Nacional de La Plata, Argentina
Argentina
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"1,1'-bis (dipheny1phosphino)ferrocene 5-nitrofuryl-N-ethylthiosemicarbazonato platium(II) hexafluorophosphate'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H37 F6 Fe N4 O3 P3 Pt S'
_chemical_formula_weight         1135.66

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7827(3)
_cell_length_b                   10.3154(3)
_cell_length_c                   32.6199(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.323(3)
_cell_angle_gamma                90
_cell_volume                     4255.91(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8833
_cell_measurement_theta_min      3.7180
_cell_measurement_theta_max      29.5320
_exptl_crystal_description       fragment
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    3.858
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_T_min  0.72164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            25067
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.205
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9179
_reflns_number_gt                7840
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0399P)²+2.9023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_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         9179
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT910_PtdppfTE            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          15 Note  
RESPONSE: Probably due to the shadow cast by Oxford duo beamstop.
;
# end Validation Reply Form 
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
C1A C 0.8048(4) 0.4022(5) 0.34730(13) 0.0208(10) Uani 1 1 d . . . . .
C1B C 0.8579(4) 0.5249(5) 0.35204(15) 0.0272(11) Uani 1 1 d . . . . .
H1B H 0.8271 0.6044 0.3566 0.033 Uiso 1 1 calc R U . . .
C1C C 0.9663(4) 0.5033(6) 0.34851(16) 0.0327(13) Uani 1 1 d . . . . .
H1C H 1.0191 0.5661 0.3505 0.039 Uiso 1 1 calc R U . . .
C1D C 0.9795(4) 0.3700(6) 0.34146(16) 0.0358(13) Uani 1 1 d . . . . .
H1D H 1.0428 0.3297 0.3381 0.043 Uiso 1 1 calc R U . . .
C1E C 0.8816(4) 0.3079(5) 0.34037(15) 0.0288(11) Uani 1 1 d . . . . .
H1E H 0.8690 0.2199 0.3359 0.035 Uiso 1 1 calc R U . . .
C1F C 0.8521(4) 0.4080(5) 0.44723(14) 0.0250(11) Uani 1 1 d . . . . .
C1G C 0.8834(4) 0.2762(5) 0.44015(16) 0.0298(12) Uani 1 1 d . . . . .
H1G H 0.8385 0.2049 0.4361 0.036 Uiso 1 1 calc R U . . .
C1H C 0.9942(5) 0.2743(6) 0.44052(17) 0.0401(14) Uani 1 1 d . . . . .
H1H H 1.0345 0.2015 0.4365 0.048 Uiso 1 1 calc R U . . .
C1I C 1.0333(4) 0.4011(6) 0.44794(16) 0.0402(15) Uani 1 1 d . . . . .
H1I H 1.1037 0.4261 0.4498 0.048 Uiso 1 1 calc R U . . .
C1J C 0.9471(4) 0.4845(6) 0.45218(15) 0.0321(12) Uani 1 1 d . . . . .
H1J H 0.9514 0.5732 0.4573 0.039 Uiso 1 1 calc R U . . .
C2A C 0.5978(4) 0.5065(5) 0.32340(15) 0.0266(11) Uani 1 1 d . . . . .
C2B C 0.5042(5) 0.5516(6) 0.33556(19) 0.0398(14) Uani 1 1 d . . . . .
H2B H 0.4781 0.5125 0.3577 0.048 Uiso 1 1 calc R U . . .
C2C C 0.4496(6) 0.6541(7) 0.3151(2) 0.0567(19) Uani 1 1 d . . . . .
H2C H 0.3884 0.6853 0.3240 0.068 Uiso 1 1 calc R U . . .
C2D C 0.4858(7) 0.7094(7) 0.2816(3) 0.065(2) Uani 1 1 d . . . . .
H2D H 0.4478 0.7764 0.2673 0.079 Uiso 1 1 calc R U . . .
C2E C 0.5780(7) 0.6664(7) 0.2689(2) 0.058(2) Uani 1 1 d . . . . .
H2E H 0.6026 0.7049 0.2464 0.070 Uiso 1 1 calc R U . . .
C2F C 0.6339(5) 0.5659(6) 0.28982(17) 0.0387(14) Uani 1 1 d . . . . .
H2F H 0.6965 0.5377 0.2813 0.046 Uiso 1 1 calc R U . . .
C2G C 0.6475(4) 0.2351(5) 0.31328(15) 0.0242(10) Uani 1 1 d . . . . .
C2H C 0.6081(5) 0.2526(6) 0.27170(16) 0.0385(14) Uani 1 1 d . . . . .
H2H H 0.5912 0.3353 0.2615 0.046 Uiso 1 1 calc R U . . .
C2I C 0.5941(6) 0.1464(6) 0.24546(17) 0.0464(16) Uani 1 1 d . . . . .
H2I H 0.5671 0.1580 0.2177 0.056 Uiso 1 1 calc R U . . .
C2J C 0.6199(6) 0.0237(6) 0.26028(19) 0.0480(17) Uani 1 1 d . . . . .
H2J H 0.6097 -0.0472 0.2425 0.058 Uiso 1 1 calc R U . . .
C2K C 0.6610(5) 0.0058(6) 0.30156(19) 0.0443(15) Uani 1 1 d . . . . .
H2K H 0.6797 -0.0770 0.3113 0.053 Uiso 1 1 calc R U . . .
C2L C 0.6745(5) 0.1104(5) 0.32849(19) 0.0374(13) Uani 1 1 d . . . . .
H2L H 0.7012 0.0981 0.3563 0.045 Uiso 1 1 calc R U . . .
C3A C 0.6785(4) 0.6102(5) 0.43548(15) 0.0278(11) Uani 1 1 d . . . . .
C3B C 0.7451(5) 0.7039(5) 0.42333(19) 0.0394(14) Uani 1 1 d . . . . .
H3B H 0.8164 0.6859 0.4234 0.047 Uiso 1 1 calc R U . . .
C3C C 0.7043(7) 0.8262(6) 0.4110(3) 0.060(2) Uani 1 1 d . . . . .
H3C H 0.7489 0.8886 0.4023 0.072 Uiso 1 1 calc R U . . .
C3D C 0.6005(6) 0.8551(7) 0.4114(2) 0.059(2) Uani 1 1 d . . . . .
H3D H 0.5750 0.9370 0.4034 0.071 Uiso 1 1 calc R U . . .
C3E C 0.5336(5) 0.7632(6) 0.42355(18) 0.0412(14) Uani 1 1 d . . . . .
H3E H 0.4627 0.7824 0.4239 0.049 Uiso 1 1 calc R U . . .
C3F C 0.5731(5) 0.6414(5) 0.43541(17) 0.0338(12) Uani 1 1 d . . . . .
H3F H 0.5276 0.5792 0.4435 0.041 Uiso 1 1 calc R U . . .
C3G C 0.7184(4) 0.4406(5) 0.50642(14) 0.0222(10) Uani 1 1 d . . . . .
C3H C 0.6768(4) 0.5396(6) 0.52771(17) 0.0352(13) Uani 1 1 d . . . . .
H3H H 0.6425 0.6092 0.5134 0.042 Uiso 1 1 calc R U . . .
C3I C 0.6867(5) 0.5337(7) 0.57078(18) 0.0453(16) Uani 1 1 d . . . . .
H3I H 0.6577 0.5996 0.5850 0.054 Uiso 1 1 calc R U . . .
C3J C 0.7376(5) 0.4344(6) 0.59244(16) 0.0415(15) Uani 1 1 d . . . . .
H3J H 0.7447 0.4333 0.6212 0.050 Uiso 1 1 calc R U . . .
C3K C 0.7784(6) 0.3360(6) 0.57162(18) 0.0436(15) Uani 1 1 d . . . . .
H3K H 0.8130 0.2673 0.5863 0.052 Uiso 1 1 calc R U . . .
C3L C 0.7682(5) 0.3383(5) 0.52844(17) 0.0365(13) Uani 1 1 d . . . . .
H3L H 0.7952 0.2704 0.5144 0.044 Uiso 1 1 calc R U . . .
C4A C 0.4392(4) 0.1469(5) 0.44758(16) 0.0286(11) Uani 1 1 d . . . . .
C4B C 0.4363(4) 0.1929(5) 0.34413(16) 0.0325(12) Uani 1 1 d . . . . .
H4B H 0.4675 0.2477 0.3267 0.039 Uiso 1 1 calc R U . . .
C4C C 0.3558(5) 0.1079(6) 0.32441(17) 0.0351(13) Uani 1 1 d . . . . .
C4D C 0.2838(5) 0.0208(7) 0.3350(2) 0.0545(18) Uani 1 1 d . . . . .
H4D H 0.2689 0.0040 0.3615 0.065 Uiso 1 1 calc R U . . .
C4E C 0.2365(6) -0.0387(8) 0.2980(2) 0.063(2) Uani 1 1 d . . . . .
H4E H 0.1845 -0.1025 0.2952 0.075 Uiso 1 1 calc R U . . .
C4F C 0.2822(5) 0.0160(7) 0.2680(2) 0.0466(16) Uani 1 1 d . . . . .
C4G C 0.2826(5) 0.0229(7) 0.4595(2) 0.0532(18) Uani 1 1 d . . . . .
H4G1 H 0.2986 -0.0648 0.4517 0.064 Uiso 1 1 calc R U . . .
H4G2 H 0.2456 0.0657 0.4351 0.064 Uiso 1 1 calc R U . . .
C4H C 0.2117(6) 0.0177(8) 0.4922(2) 0.066(2) Uani 1 1 d . . . . .
H4H1 H 0.1481 -0.0282 0.4817 0.098 Uiso 1 1 calc R U . . .
H4H2 H 0.2473 -0.0263 0.5162 0.098 Uiso 1 1 calc R U . . .
H4H3 H 0.1943 0.1043 0.4996 0.098 Uiso 1 1 calc R U . . .
N4A N 0.3810(4) 0.0912(5) 0.47307(15) 0.0441(13) Uani 1 1 d . . . . .
H4A H 0.4027 0.0957 0.4992 0.053 Uiso 1 1 calc R U . . .
N4B N 0.4118(3) 0.1304(4) 0.40770(13) 0.0291(10) Uani 1 1 d . . . . .
N4C N 0.4708(3) 0.2026(4) 0.38321(13) 0.0248(9) Uani 1 1 d . . . . .
N4D N 0.2694(5) -0.0095(8) 0.2245(2) 0.0688(19) Uani 1 1 d . . . . .
O4A O 0.3540(3) 0.1059(4) 0.28212(12) 0.0441(10) Uani 1 1 d . . . . .
O4B O 0.2104(6) -0.0977(6) 0.21215(18) 0.100(2) Uani 1 1 d . . . . .
O4C O 0.3142(5) 0.0634(9) 0.20308(17) 0.106(3) Uani 1 1 d . . . . .
F1 F 0.9879(6) 0.0091(6) 0.3289(2) 0.138(3) Uani 1 1 d . . . . .
F2 F 1.0641(4) -0.1788(4) 0.34666(18) 0.0890(17) Uani 1 1 d . . . . .
F3 F 0.9779(5) -0.1866(5) 0.4010(2) 0.126(3) Uani 1 1 d . . . . .
F4 F 0.9050(4) 0.0089(4) 0.38397(18) 0.0833(15) Uani 1 1 d . . . . .
F5 F 1.0813(4) -0.0189(7) 0.3908(2) 0.135(3) Uani 1 1 d . . . . .
F6 F 0.8874(5) -0.1584(6) 0.3417(3) 0.132(3) Uani 1 1 d . . . . .
P2 P 0.66610(10) 0.36991(12) 0.34971(4) 0.0192(2) Uani 1 1 d . . . . .
P3 P 0.71796(10) 0.44559(12) 0.45008(4) 0.0194(2) Uani 1 1 d . . . . .
P4 P 0.98543(14) -0.08462(16) 0.36551(6) 0.0500(4) Uani 1 1 d . . . . .
S S 0.54740(10) 0.23861(13) 0.47054(4) 0.0278(3) Uani 1 1 d . . . . .
Fe Fe 0.92036(6) 0.39724(7) 0.39599(2) 0.02296(16) Uani 1 1 d . . . . .
Pt Pt 0.60266(2) 0.31312(2) 0.41102(2) 0.01983(7) 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
C1A C1E 1.423(7) . ?
C1A C1B 1.434(7) . ?
C1A P2 1.817(5) . ?
C1A Fe 2.007(5) . ?
C1B C1C 1.426(7) . ?
C1B Fe 2.024(5) . ?
C1C C1D 1.408(8) . ?
C1C Fe 2.050(5) . ?
C1D C1E 1.401(8) . ?
C1D Fe 2.050(5) . ?
C1E Fe 2.031(5) . ?
C1F C1J 1.438(7) . ?
C1F C1G 1.446(7) . ?
C1F P3 1.773(5) . ?
C1F Fe 1.998(5) . ?
C1G C1H 1.415(8) . ?
C1G Fe 2.014(5) . ?
C1H C1I 1.409(9) . ?
C1H Fe 2.053(6) . ?
C1I C1J 1.420(8) . ?
C1I Fe 2.061(6) . ?
C1J Fe 2.026(5) . ?
C2A C2F 1.391(7) . ?
C2A C2B 1.394(8) . ?
C2A P2 1.807(5) . ?
C2B C2C 1.384(9) . ?
C2C C2D 1.371(11) . ?
C2D C2E 1.377(11) . ?
C2E C2F 1.381(9) . ?
C2G C2H 1.388(7) . ?
C2G C2L 1.404(7) . ?
C2G P2 1.822(5) . ?
C2H C2I 1.386(8) . ?
C2I C2J 1.377(9) . ?
C2J C2K 1.385(9) . ?
C2K C2L 1.387(8) . ?
C3A C3B 1.384(7) . ?
C3A C3F 1.385(8) . ?
C3A P3 1.815(5) . ?
C3B C3C 1.402(9) . ?
C3C C3D 1.361(10) . ?
C3D C3E 1.373(10) . ?
C3E C3F 1.388(8) . ?
C3G C3L 1.379(7) . ?
C3G C3H 1.384(7) . ?
C3G P3 1.837(5) . ?
C3H C3I 1.394(8) . ?
C3I C3J 1.356(9) . ?
C3J C3K 1.366(9) . ?
C3K C3L 1.396(8) . ?
C4A N4B 1.308(6) . ?
C4A N4A 1.324(6) . ?
C4A S 1.752(5) . ?
C4B N4C 1.291(7) . ?
C4B C4C 1.432(8) . ?
C4C C4D 1.366(8) . ?
C4C O4A 1.376(6) . ?
C4D C4E 1.409(9) . ?
C4E C4F 1.336(9) . ?
C4F O4A 1.339(7) . ?
C4F N4D 1.430(8) . ?
C4G N4A 1.454(7) . ?
C4G C4H 1.497(9) . ?
N4B N4C 1.392(5) . ?
N4C Pt 2.126(4) . ?
N4D O4B 1.213(8) . ?
N4D O4C 1.224(9) . ?
F1 P4 1.541(5) . ?
F2 P4 1.585(5) . ?
F3 P4 1.578(6) . ?
F4 P4 1.590(4) . ?
F5 P4 1.533(6) . ?
F6 P4 1.571(6) . ?
P2 Pt 2.3390(11) . ?
P3 Pt 2.2625(12) . ?
S Pt 2.2925(12) . ?

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
C1E C1A C1B 107.1(4) . . ?
C1E C1A P2 125.6(4) . . ?
C1B C1A P2 127.3(4) . . ?
C1E C1A Fe 70.3(3) . . ?
C1B C1A Fe 69.8(3) . . ?
P2 C1A Fe 124.9(2) . . ?
C1C C1B C1A 107.6(5) . . ?
C1C C1B Fe 70.5(3) . . ?
C1A C1B Fe 68.5(3) . . ?
C1D C1C C1B 107.9(5) . . ?
C1D C1C Fe 69.9(3) . . ?
C1B C1C Fe 68.5(3) . . ?
C1E C1D C1C 108.8(5) . . ?
C1E C1D Fe 69.2(3) . . ?
C1C C1D Fe 69.9(3) . . ?
C1D C1E C1A 108.5(5) . . ?
C1D C1E Fe 70.7(3) . . ?
C1A C1E Fe 68.4(3) . . ?
C1J C1F C1G 106.6(5) . . ?
C1J C1F P3 133.0(4) . . ?
C1G C1F P3 120.4(4) . . ?
C1J C1F Fe 70.1(3) . . ?
C1G C1F Fe 69.5(3) . . ?
P3 C1F Fe 126.8(3) . . ?
C1H C1G C1F 108.2(5) . . ?
C1H C1G Fe 71.1(3) . . ?
C1F C1G Fe 68.3(3) . . ?
C1I C1H C1G 108.5(5) . . ?
C1I C1H Fe 70.3(3) . . ?
C1G C1H Fe 68.2(3) . . ?
C1H C1I C1J 108.6(5) . . ?
C1H C1I Fe 69.7(3) . . ?
C1J C1I Fe 68.4(3) . . ?
C1I C1J C1F 108.1(5) . . ?
C1I C1J Fe 71.0(3) . . ?
C1F C1J Fe 68.0(3) . . ?
C2F C2A C2B 118.2(5) . . ?
C2F C2A P2 121.7(4) . . ?
C2B C2A P2 120.1(4) . . ?
C2C C2B C2A 120.7(6) . . ?
C2D C2C C2B 119.9(7) . . ?
C2C C2D C2E 120.4(7) . . ?
C2D C2E C2F 119.9(6) . . ?
C2E C2F C2A 120.8(6) . . ?
C2H C2G C2L 120.0(5) . . ?
C2H C2G P2 122.2(4) . . ?
C2L C2G P2 117.8(4) . . ?
C2I C2H C2G 119.8(6) . . ?
C2J C2I C2H 120.4(6) . . ?
C2I C2J C2K 120.1(5) . . ?
C2J C2K C2L 120.4(6) . . ?
C2K C2L C2G 119.2(5) . . ?
C3B C3A C3F 118.4(5) . . ?
C3B C3A P3 124.7(4) . . ?
C3F C3A P3 116.8(4) . . ?
C3A C3B C3C 119.5(6) . . ?
C3D C3C C3B 121.1(6) . . ?
C3C C3D C3E 120.0(6) . . ?
C3D C3E C3F 119.3(6) . . ?
C3A C3F C3E 121.7(5) . . ?
C3L C3G C3H 119.0(5) . . ?
C3L C3G P3 118.5(4) . . ?
C3H C3G P3 122.4(4) . . ?
C3G C3H C3I 119.2(5) . . ?
C3J C3I C3H 121.7(5) . . ?
C3I C3J C3K 119.4(5) . . ?
C3J C3K C3L 120.2(6) . . ?
C3G C3L C3K 120.4(5) . . ?
N4B C4A N4A 118.3(5) . . ?
N4B C4A S 125.1(4) . . ?
N4A C4A S 116.5(4) . . ?
N4C C4B C4C 127.7(5) . . ?
C4D C4C O4A 109.2(5) . . ?
C4D C4C C4B 139.1(5) . . ?
O4A C4C C4B 111.5(5) . . ?
C4C C4D C4E 107.0(6) . . ?
C4F C4E C4D 105.3(6) . . ?
C4E C4F O4A 113.0(6) . . ?
C4E C4F N4D 130.6(7) . . ?
O4A C4F N4D 116.3(6) . . ?
N4A C4G C4H 112.7(5) . . ?
C4A N4A C4G 124.0(5) . . ?
C4A N4B N4C 114.4(4) . . ?
C4B N4C N4B 112.9(4) . . ?
C4B N4C Pt 126.8(3) . . ?
N4B N4C Pt 120.3(3) . . ?
O4B N4D O4C 126.3(7) . . ?
O4B N4D C4F 116.3(7) . . ?
O4C N4D C4F 117.2(7) . . ?
C4F O4A C4C 105.5(5) . . ?
C2A P2 C1A 104.1(2) . . ?
C2A P2 C2G 106.1(2) . . ?
C1A P2 C2G 98.5(2) . . ?
C2A P2 Pt 113.44(17) . . ?
C1A P2 Pt 122.97(15) . . ?
C2G P2 Pt 109.75(16) . . ?
C1F P3 C3A 115.2(2) . . ?
C1F P3 C3G 100.6(2) . . ?
C3A P3 C3G 104.4(2) . . ?
C1F P3 Pt 113.23(17) . . ?
C3A P3 Pt 106.46(18) . . ?
C3G P3 Pt 116.98(16) . . ?
F5 P4 F1 92.0(5) . . ?
F5 P4 F6 176.5(5) . . ?
F1 P4 F6 91.5(5) . . ?
F5 P4 F3 91.6(5) . . ?
F1 P4 F3 176.2(5) . . ?
F6 P4 F3 84.9(4) . . ?
F5 P4 F2 88.7(3) . . ?
F1 P4 F2 89.9(3) . . ?
F6 P4 F2 91.0(3) . . ?
F3 P4 F2 89.2(3) . . ?
F5 P4 F4 92.2(3) . . ?
F1 P4 F4 90.0(3) . . ?
F6 P4 F4 88.1(3) . . ?
F3 P4 F4 90.9(3) . . ?
F2 P4 F4 179.1(3) . . ?
C4A S Pt 98.06(17) . . ?
C1F Fe C1A 107.5(2) . . ?
C1F Fe C1G 42.2(2) . . ?
C1A Fe C1G 111.1(2) . . ?
C1F Fe C1B 112.4(2) . . ?
C1A Fe C1B 41.7(2) . . ?
C1G Fe C1B 143.2(2) . . ?
C1F Fe C1J 41.9(2) . . ?
C1A Fe C1J 135.5(2) . . ?
C1G Fe C1J 69.8(2) . . ?
C1B Fe C1J 110.4(2) . . ?
C1F Fe C1E 133.9(2) . . ?
C1A Fe C1E 41.3(2) . . ?
C1G Fe C1E 107.8(2) . . ?
C1B Fe C1E 69.1(2) . . ?
C1J Fe C1E 175.5(2) . . ?
C1F Fe C1C 144.1(2) . . ?
C1A Fe C1C 69.3(2) . . ?
C1G Fe C1C 173.6(2) . . ?
C1B Fe C1C 41.0(2) . . ?
C1J Fe C1C 114.6(2) . . ?
C1E Fe C1C 68.1(2) . . ?
C1F Fe C1D 173.8(2) . . ?
C1A Fe C1D 68.8(2) . . ?
C1G Fe C1D 133.6(2) . . ?
C1B Fe C1D 68.4(2) . . ?
C1J Fe C1D 144.1(2) . . ?
C1E Fe C1D 40.2(2) . . ?
C1C Fe C1D 40.2(2) . . ?
C1F Fe C1H 69.8(2) . . ?
C1A Fe C1H 141.8(2) . . ?
C1G Fe C1H 40.7(2) . . ?
C1B Fe C1H 175.8(2) . . ?
C1J Fe C1H 68.6(2) . . ?
C1E Fe C1H 112.3(2) . . ?
C1C Fe C1H 135.3(2) . . ?
C1D Fe C1H 109.8(2) . . ?
C1F Fe C1I 69.5(2) . . ?
C1A Fe C1I 176.1(2) . . ?
C1G Fe C1I 68.5(2) . . ?
C1B Fe C1I 136.7(2) . . ?
C1J Fe C1I 40.6(2) . . ?
C1E Fe C1I 142.6(2) . . ?
C1C Fe C1I 111.6(2) . . ?
C1D Fe C1I 114.4(2) . . ?
C1H Fe C1I 40.1(3) . . ?
N4C Pt P3 167.33(11) . . ?
N4C Pt S 81.91(11) . . ?
P3 Pt S 88.91(4) . . ?
N4C Pt P2 96.94(11) . . ?
P3 Pt P2 92.99(4) . . ?
S Pt P2 174.61(5) . . ?

_refine_diff_density_max         1.330
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.139


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-hexane'
####################################################################### 
# 
# 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_PtdppfTN
_database_code_depnum_ccdc_archive 'CCDC 1547864'
loop_
_audit_author_name
_audit_author_address
'Oscar Enrique Piro'
;Universidad Nacional de La Plata, Argentina
Argentina
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"1,1'-bis (dipheny1phosphino)ferrocene 5-nitrofuryl-thiosemicarbazonato platinum(II) hexafluorophosphate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H33 F6 Fe N4 O3 P3 Pt S'
_chemical_formula_weight         1107.61
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2899(6)
_cell_length_b                   19.654(1)
_cell_length_c                   18.494(1)
_cell_angle_alpha                90
_cell_angle_beta                 97.665(5)
_cell_angle_gamma                90
_cell_volume                     4067.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3902
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      27.1150
_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    4.034
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_T_min  0.81395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            23769
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8783
_reflns_number_gt                5487
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0626P)²+12.1079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_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         8783
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
# start Validation Reply Form
_vrf_PLAT973_PtdppfTN            
;
PROBLEM: Check Calcd Positive Residual Density on      Pt       2.23 eA-3  
RESPONSE: Residual peak close to the heavy Pt atom (at 0.9 A)
;
_vrf_PLAT910_PtdppfTN            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          11 Note  
RESPONSE: Probably due to the shadow cast by Oxford duo beamstop
;
# end Validation Reply Form 
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
C1A C 0.6496(8) 0.5514(5) 0.1145(5) 0.041(2) Uani 1 1 d . . . . .
C1B C 0.6878(9) 0.6061(6) 0.0716(6) 0.049(3) Uani 1 1 d . . . . .
H1B H 0.6859 0.6522 0.0826 0.058 Uiso 1 1 calc R U . . .
C1C C 0.7292(11) 0.5768(10) 0.0091(6) 0.082(5) Uani 1 1 d . . . . .
H1C H 0.7570 0.6004 -0.0288 0.099 Uiso 1 1 calc R U . . .
C1D C 0.7203(11) 0.5057(9) 0.0151(8) 0.079(5) Uani 1 1 d . . . . .
H1D H 0.7443 0.4745 -0.0177 0.095 Uiso 1 1 calc R U . . .
C1E C 0.6700(10) 0.4890(6) 0.0778(6) 0.056(3) Uani 1 1 d . . . . .
H1E H 0.6529 0.4454 0.0930 0.067 Uiso 1 1 calc R U . . .
C1F C 0.9267(9) 0.5800(6) 0.1956(5) 0.046(3) Uani 1 1 d . . . . .
C1G C 0.9171(10) 0.5058(6) 0.1990(6) 0.053(3) Uani 1 1 d . . . . .
H1G H 0.8840 0.4804 0.2338 0.064 Uiso 1 1 calc R U . . .
C1H C 0.9693(11) 0.4804(7) 0.1380(7) 0.068(4) Uani 1 1 d . . . . .
H1H H 0.9758 0.4347 0.1260 0.082 Uiso 1 1 calc R U . . .
C1I C 1.0095(11) 0.5359(7) 0.0987(7) 0.066(4) Uani 1 1 d . . . . .
H1I H 1.0491 0.5324 0.0579 0.080 Uiso 1 1 calc R U . . .
C1J C 0.9801(9) 0.5964(6) 0.1310(6) 0.051(3) Uani 1 1 d . . . . .
H1J H 0.9927 0.6400 0.1139 0.061 Uiso 1 1 calc R U . . .
C2A C 0.4757(8) 0.6269(5) 0.1803(6) 0.041(2) Uani 1 1 d . . . . .
C2B C 0.4413(9) 0.6650(5) 0.2377(6) 0.044(2) Uani 1 1 d . . . . .
H2B H 0.4779 0.6578 0.2851 0.053 Uiso 1 1 calc R U . . .
C2C C 0.3512(11) 0.7141(7) 0.2233(8) 0.068(4) Uani 1 1 d . . . . .
H2C H 0.3296 0.7404 0.2612 0.082 Uiso 1 1 calc R U . . .
C2D C 0.2966(12) 0.7233(7) 0.1558(10) 0.081(4) Uani 1 1 d . . . . .
H2D H 0.2344 0.7545 0.1476 0.097 Uiso 1 1 calc R U . . .
C2E C 0.3296(13) 0.6879(8) 0.0981(8) 0.080(4) Uani 1 1 d . . . . .
H2E H 0.2932 0.6969 0.0510 0.096 Uiso 1 1 calc R U . . .
C2F C 0.4167(10) 0.6393(6) 0.1102(6) 0.055(3) Uani 1 1 d . . . . .
H2F H 0.4368 0.6140 0.0711 0.066 Uiso 1 1 calc R U . . .
C2G C 0.4944(9) 0.4821(5) 0.1982(5) 0.039(2) Uani 1 1 d . . . . .
C2H C 0.3720(9) 0.4838(6) 0.1833(6) 0.051(3) Uani 1 1 d . . . . .
H2H H 0.3324 0.5247 0.1718 0.061 Uiso 1 1 calc R U . . .
C2I C 0.3094(14) 0.4244(8) 0.1857(8) 0.078(4) Uani 1 1 d . . . . .
H2I H 0.2263 0.4254 0.1771 0.094 Uiso 1 1 calc R U . . .
C2J C 0.3666(16) 0.3640(8) 0.2006(8) 0.081(5) Uani 1 1 d . . . . .
H2J H 0.3224 0.3241 0.2008 0.098 Uiso 1 1 calc R U . . .
C2K C 0.4860(15) 0.3616(7) 0.2147(8) 0.079(4) Uani 1 1 d . . . . .
H2K H 0.5240 0.3200 0.2247 0.095 Uiso 1 1 calc R U . . .
C2L C 0.5533(12) 0.4207(5) 0.2145(6) 0.056(3) Uani 1 1 d . . . . .
H2L H 0.6361 0.4193 0.2250 0.067 Uiso 1 1 calc R U . . .
C3A C 0.7930(8) 0.7095(5) 0.2168(5) 0.038(2) Uani 1 1 d . . . . .
C3B C 0.8384(11) 0.7432(6) 0.1615(6) 0.057(3) Uani 1 1 d . . . . .
H3B H 0.9035 0.7251 0.1422 0.069 Uiso 1 1 calc R U . . .
C3C C 0.7889(12) 0.8031(6) 0.1345(6) 0.062(3) Uani 1 1 d . . . . .
H3C H 0.8172 0.8233 0.0946 0.075 Uiso 1 1 calc R U . . .
C3D C 0.6986(11) 0.8342(6) 0.1648(8) 0.071(4) Uani 1 1 d . . . . .
H3D H 0.6660 0.8750 0.1462 0.085 Uiso 1 1 calc R U . . .
C3E C 0.6566(10) 0.8028(6) 0.2245(8) 0.066(4) Uani 1 1 d . . . . .
H3E H 0.6005 0.8241 0.2493 0.079 Uiso 1 1 calc R U . . .
C3F C 0.7012(10) 0.7392(5) 0.2455(7) 0.054(3) Uani 1 1 d . . . . .
H3F H 0.6666 0.7156 0.2809 0.064 Uiso 1 1 calc R U . . .
C3G C 0.9738(8) 0.6611(5) 0.3253(5) 0.039(2) Uani 1 1 d . . . . .
C3H C 0.9414(10) 0.7019(6) 0.3832(6) 0.056(3) Uani 1 1 d . . . . .
H3H H 0.8614 0.7107 0.3866 0.067 Uiso 1 1 calc R U . . .
C3I C 1.0308(14) 0.7287(7) 0.4346(7) 0.077(4) Uani 1 1 d . . . . .
H3I H 1.0117 0.7557 0.4727 0.092 Uiso 1 1 calc R U . . .
C3J C 1.1470(13) 0.7143(8) 0.4278(8) 0.078(4) Uani 1 1 d . . . . .
H3J H 1.2073 0.7318 0.4619 0.094 Uiso 1 1 calc R U . . .
C3K C 1.1770(11) 0.6752(8) 0.3726(8) 0.073(4) Uani 1 1 d . . . . .
H3K H 1.2570 0.6664 0.3694 0.087 Uiso 1 1 calc R U . . .
C3L C 1.0893(10) 0.6484(7) 0.3208(6) 0.061(3) Uani 1 1 d . . . . .
H3L H 1.1105 0.6216 0.2831 0.073 Uiso 1 1 calc R U . . .
C4A C 0.7769(9) 0.4827(5) 0.4448(5) 0.040(2) Uani 1 1 d . . . . .
C4B C 0.4948(8) 0.5064(5) 0.3611(5) 0.036(2) Uani 1 1 d . . . . .
H4B H 0.4558 0.5356 0.3262 0.043 Uiso 1 1 calc R U . . .
C4C C 0.4207(8) 0.4638(5) 0.3973(6) 0.040(2) Uani 1 1 d . . . . .
C4D C 0.4344(11) 0.4149(6) 0.4514(6) 0.053(3) Uani 1 1 d . . . . .
H4D H 0.5052 0.4009 0.4790 0.064 Uiso 1 1 calc R U . . .
C4E C 0.3170(9) 0.3905(5) 0.4559(6) 0.046(3) Uani 1 1 d . . . . .
H4E H 0.2950 0.3581 0.4882 0.055 Uiso 1 1 calc R U . . .
C4F C 0.2446(9) 0.4235(6) 0.4043(7) 0.053(3) Uani 1 1 d . . . . .
N4A N 0.8368(7) 0.4463(4) 0.5004(5) 0.053(2) Uani 1 1 d . . . . .
H4A1 H 0.8005 0.4149 0.5214 0.063 Uiso 1 1 calc R U . . .
H4A2 H 0.9110 0.4545 0.5147 0.063 Uiso 1 1 calc R U . . .
N4B N 0.6648(7) 0.4684(4) 0.4252(4) 0.0348(18) Uani 1 1 d . . . . .
N4C N 0.6107(7) 0.5096(4) 0.3704(4) 0.0346(18) Uani 1 1 d . . . . .
N4D N 0.1187(9) 0.4162(6) 0.3813(7) 0.070(3) Uani 1 1 d . . . . .
O4A O 0.3023(6) 0.4691(4) 0.3678(4) 0.053(2) Uani 1 1 d . . . . .
O4B O 0.0656(8) 0.3797(6) 0.4191(6) 0.100(4) Uani 1 1 d . . . . .
O4C O 0.0758(8) 0.4458(7) 0.3284(7) 0.112(4) Uani 1 1 d . . . . .
F1 F 0.6030(8) 0.2007(6) 0.5411(8) 0.166(5) Uani 1 1 d . . . . .
F2 F 0.5302(8) 0.2971(4) 0.5753(5) 0.115(3) Uani 1 1 d . . . . .
F3 F 0.3491(8) 0.2517(6) 0.5615(6) 0.128(4) Uani 1 1 d . . . . .
F4 F 0.4281(10) 0.1533(4) 0.5270(5) 0.122(3) Uani 1 1 d . . . . .
F5 F 0.4975(12) 0.2031(6) 0.6336(5) 0.148(4) Uani 1 1 d . . . . .
F6 F 0.4511(9) 0.2485(4) 0.4702(5) 0.105(3) Uani 1 1 d . . . . .
P2 P 0.5853(2) 0.56064(12) 0.19968(13) 0.0316(5) Uani 1 1 d . . . . .
P3 P 0.8524(2) 0.62980(13) 0.25725(14) 0.0343(6) Uani 1 1 d . . . . .
P4 P 0.4767(3) 0.22516(18) 0.55283(19) 0.0596(8) Uani 1 1 d . . . . .
S S 0.8572(2) 0.54633(14) 0.40680(15) 0.0445(7) Uani 1 1 d . . . . .
Fe Fe 0.82574(14) 0.54310(9) 0.10509(9) 0.0491(4) Uani 1 1 d . . . . .
Pt Pt 0.71657(3) 0.56583(2) 0.30676(2) 0.03083(13) 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
C1A C1E 1.434(14) . ?
C1A C1B 1.436(14) . ?
C1A P2 1.829(9) . ?
C1A Fe 2.026(9) . ?
C1B C1C 1.425(16) . ?
C1B Fe 2.021(11) . ?
C1C C1D 1.41(2) . ?
C1C Fe 2.065(13) . ?
C1D C1E 1.396(17) . ?
C1D Fe 2.048(13) . ?
C1E Fe 2.059(11) . ?
C1F C1J 1.445(13) . ?
C1F C1G 1.464(15) . ?
C1F P3 1.794(10) . ?
C1F Fe 2.029(11) . ?
C1G C1H 1.431(15) . ?
C1G Fe 2.035(12) . ?
C1H C1I 1.419(17) . ?
C1H Fe 2.062(12) . ?
C1I C1J 1.389(16) . ?
C1I Fe 2.098(12) . ?
C1J Fe 2.035(10) . ?
C2A C2B 1.395(14) . ?
C2A C2F 1.397(14) . ?
C2A P2 1.800(10) . ?
C2B C2C 1.402(15) . ?
C2C C2D 1.328(19) . ?
C2D C2E 1.37(2) . ?
C2E C2F 1.368(16) . ?
C2G C2H 1.372(13) . ?
C2G C2L 1.391(14) . ?
C2G P2 1.852(9) . ?
C2H C2I 1.368(16) . ?
C2I C2J 1.36(2) . ?
C2J C2K 1.339(19) . ?
C2K C2L 1.389(17) . ?
C3A C3F 1.356(13) . ?
C3A C3B 1.375(14) . ?
C3A P3 1.825(10) . ?
C3B C3C 1.369(16) . ?
C3C C3D 1.370(17) . ?
C3D C3E 1.401(17) . ?
C3E C3F 1.384(15) . ?
C3G C3L 1.341(14) . ?
C3G C3H 1.424(15) . ?
C3G P3 1.839(10) . ?
C3H C3I 1.395(16) . ?
C3I C3J 1.363(19) . ?
C3J C3K 1.36(2) . ?
C3K C3L 1.387(17) . ?
C4A N4B 1.300(12) . ?
C4A N4A 1.357(12) . ?
C4A S 1.746(10) . ?
C4B N4C 1.298(11) . ?
C4B C4C 1.415(13) . ?
C4C O4A 1.379(11) . ?
C4C C4D 1.381(15) . ?
C4D C4E 1.422(14) . ?
C4E C4F 1.338(15) . ?
C4F O4A 1.342(13) . ?
C4F N4D 1.435(14) . ?
N4B N4C 1.375(10) . ?
N4C Pt 2.100(7) . ?
N4D O4C 1.186(13) . ?
N4D O4B 1.215(13) . ?
F1 P4 1.548(9) . ?
F2 P4 1.572(9) . ?
F3 P4 1.561(9) . ?
F4 P4 1.567(9) . ?
F5 P4 1.544(9) . ?
F6 P4 1.585(9) . ?
P2 Pt 2.312(2) . ?
P3 Pt 2.269(2) . ?
S Pt 2.304(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1E C1A C1B 107.4(9) . . ?
C1E C1A P2 126.8(8) . . ?
C1B C1A P2 125.8(8) . . ?
C1E C1A Fe 70.7(6) . . ?
C1B C1A Fe 69.0(6) . . ?
P2 C1A Fe 126.1(5) . . ?
C1C C1B C1A 107.6(11) . . ?
C1C C1B Fe 71.3(7) . . ?
C1A C1B Fe 69.4(6) . . ?
C1D C1C C1B 107.6(11) . . ?
C1D C1C Fe 69.4(8) . . ?
C1B C1C Fe 67.9(6) . . ?
C1C C1D C1E 110.0(11) . . ?
C1C C1D Fe 70.6(7) . . ?
C1E C1D Fe 70.5(7) . . ?
C1D C1E C1A 107.5(11) . . ?
C1D C1E Fe 69.7(7) . . ?
C1A C1E Fe 68.2(6) . . ?
C1J C1F C1G 107.4(9) . . ?
C1J C1F P3 133.3(9) . . ?
C1G C1F P3 118.2(7) . . ?
C1J C1F Fe 69.4(6) . . ?
C1G C1F Fe 69.1(6) . . ?
P3 C1F Fe 117.4(5) . . ?
C1H C1G C1F 105.8(10) . . ?
C1H C1G Fe 70.6(7) . . ?
C1F C1G Fe 68.7(6) . . ?
C1I C1H C1G 109.2(10) . . ?
C1I C1H Fe 71.4(7) . . ?
C1G C1H Fe 68.6(6) . . ?
C1J C1I C1H 109.1(10) . . ?
C1J C1I Fe 67.9(6) . . ?
C1H C1I Fe 68.7(7) . . ?
C1I C1J C1F 108.3(11) . . ?
C1I C1J Fe 72.8(7) . . ?
C1F C1J Fe 69.0(6) . . ?
C2B C2A C2F 117.8(10) . . ?
C2B C2A P2 119.3(8) . . ?
C2F C2A P2 122.7(9) . . ?
C2A C2B C2C 119.5(11) . . ?
C2D C2C C2B 120.4(13) . . ?
C2C C2D C2E 121.5(13) . . ?
C2D C2E C2F 119.6(13) . . ?
C2E C2F C2A 121.1(12) . . ?
C2H C2G C2L 120.3(10) . . ?
C2H C2G P2 121.6(8) . . ?
C2L C2G P2 118.1(8) . . ?
C2G C2H C2I 118.9(12) . . ?
C2J C2I C2H 121.1(13) . . ?
C2K C2J C2I 120.6(13) . . ?
C2J C2K C2L 120.4(13) . . ?
C2G C2L C2K 118.7(12) . . ?
C3F C3A C3B 117.6(10) . . ?
C3F C3A P3 117.8(7) . . ?
C3B C3A P3 124.4(8) . . ?
C3A C3B C3C 120.7(11) . . ?
C3D C3C C3B 121.6(11) . . ?
C3C C3D C3E 118.3(10) . . ?
C3F C3E C3D 118.0(11) . . ?
C3A C3F C3E 123.2(10) . . ?
C3L C3G C3H 120.1(10) . . ?
C3L C3G P3 122.5(9) . . ?
C3H C3G P3 117.4(8) . . ?
C3I C3H C3G 119.3(12) . . ?
C3J C3I C3H 118.5(14) . . ?
C3K C3J C3I 121.8(13) . . ?
C3J C3K C3L 120.6(13) . . ?
C3G C3L C3K 119.8(12) . . ?
N4B C4A N4A 117.7(9) . . ?
N4B C4A S 125.5(7) . . ?
N4A C4A S 116.7(8) . . ?
N4C C4B C4C 128.0(9) . . ?
O4A C4C C4D 110.5(9) . . ?
O4A C4C C4B 111.8(9) . . ?
C4D C4C C4B 137.6(10) . . ?
C4C C4D C4E 105.1(11) . . ?
C4F C4E C4D 106.3(10) . . ?
O4A C4F C4E 113.0(9) . . ?
O4A C4F N4D 116.5(11) . . ?
C4E C4F N4D 130.5(11) . . ?
C4A N4B N4C 113.5(7) . . ?
C4B N4C N4B 114.2(7) . . ?
C4B N4C Pt 126.2(6) . . ?
N4B N4C Pt 119.5(6) . . ?
O4C N4D O4B 125.9(11) . . ?
O4C N4D C4F 118.3(11) . . ?
O4B N4D C4F 115.7(12) . . ?
C4F O4A C4C 105.0(8) . . ?
C2A P2 C1A 104.0(5) . . ?
C2A P2 C2G 103.6(5) . . ?
C1A P2 C2G 100.8(4) . . ?
C2A P2 Pt 118.9(4) . . ?
C1A P2 Pt 117.4(3) . . ?
C2G P2 Pt 109.9(3) . . ?
C1F P3 C3A 112.7(5) . . ?
C1F P3 C3G 104.4(5) . . ?
C3A P3 C3G 101.2(4) . . ?
C1F P3 Pt 110.6(4) . . ?
C3A P3 Pt 114.2(3) . . ?
C3G P3 Pt 113.0(3) . . ?
F5 P4 F1 91.4(8) . . ?
F5 P4 F4 92.5(6) . . ?
F1 P4 F4 88.2(6) . . ?
F5 P4 F3 91.0(6) . . ?
F1 P4 F3 177.5(7) . . ?
F4 P4 F3 92.4(6) . . ?
F5 P4 F2 89.7(6) . . ?
F1 P4 F2 89.3(6) . . ?
F4 P4 F2 176.8(6) . . ?
F3 P4 F2 90.0(6) . . ?
F5 P4 F6 178.1(6) . . ?
F1 P4 F6 90.5(7) . . ?
F4 P4 F6 87.5(5) . . ?
F3 P4 F6 87.1(6) . . ?
F2 P4 F6 90.5(5) . . ?
C4A S Pt 95.9(4) . . ?
C1A Fe C1F 110.5(4) . . ?
C1A Fe C1B 41.6(4) . . ?
C1F Fe C1B 111.0(4) . . ?
C1A Fe C1G 110.3(4) . . ?
C1F Fe C1G 42.2(4) . . ?
C1B Fe C1G 139.8(4) . . ?
C1A Fe C1J 139.3(4) . . ?
C1F Fe C1J 41.7(4) . . ?
C1B Fe C1J 111.0(5) . . ?
C1G Fe C1J 70.3(5) . . ?
C1A Fe C1D 68.1(4) . . ?
C1F Fe C1D 178.6(4) . . ?
C1B Fe C1D 68.3(5) . . ?
C1G Fe C1D 137.5(6) . . ?
C1J Fe C1D 139.7(5) . . ?
C1A Fe C1H 139.9(5) . . ?
C1F Fe C1H 68.7(5) . . ?
C1B Fe C1H 178.6(5) . . ?
C1G Fe C1H 40.9(4) . . ?
C1J Fe C1H 67.9(5) . . ?
C1D Fe C1H 112.0(6) . . ?
C1A Fe C1E 41.1(4) . . ?
C1F Fe C1E 138.9(4) . . ?
C1B Fe C1E 69.1(5) . . ?
C1G Fe C1E 110.0(5) . . ?
C1J Fe C1E 179.4(4) . . ?
C1D Fe C1E 39.8(5) . . ?
C1H Fe C1E 112.1(5) . . ?
C1A Fe C1C 68.7(4) . . ?
C1F Fe C1C 140.2(6) . . ?
C1B Fe C1C 40.8(5) . . ?
C1G Fe C1C 177.4(6) . . ?
C1J Fe C1C 112.0(5) . . ?
C1D Fe C1C 40.0(6) . . ?
C1H Fe C1C 138.6(5) . . ?
C1E Fe C1C 67.6(5) . . ?
C1A Fe C1I 178.1(4) . . ?
C1F Fe C1I 67.6(4) . . ?
C1B Fe C1I 138.7(5) . . ?
C1G Fe C1I 68.4(5) . . ?
C1J Fe C1I 39.2(4) . . ?
C1D Fe C1I 113.7(5) . . ?
C1H Fe C1I 39.9(5) . . ?
C1E Fe C1I 140.4(5) . . ?
C1C Fe C1I 112.7(5) . . ?
N4C Pt P3 169.7(2) . . ?
N4C Pt S 81.1(2) . . ?
P3 Pt S 89.17(9) . . ?
N4C Pt P2 96.3(2) . . ?
P3 Pt P2 93.98(9) . . ?
S Pt P2 167.14(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4E H4E F3 0.93 2.52 3.346(16) 147.9 .
N4A H4A2 S 0.86 2.82 3.649(9) 163.2 3_766

_refine_diff_density_max         2.088
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.172


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-hexane'
####################################################################### 
# 
# 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_PddppfTM
_database_code_depnum_ccdc_archive 'CCDC 1547863'
loop_
_audit_author_name
_audit_author_address
'Oscar Enrique Piro'
;Universidad Nacional de La Plata, Argentina
Argentina
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"1,1'-bis (dipheny1phosphino)ferrocene 5-nitrofuryl-N-methylthiosemicarbazonato palladium(II) hexafluorophosphate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H35 F6 Fe N4 O3 P3 Pd S'
_chemical_formula_weight         1032.95

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'
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/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7907(4)
_cell_length_b                   10.2881(3)
_cell_length_c                   32.7377(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.283(2)
_cell_angle_gamma                90
_cell_volume                     4263.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5669
_cell_measurement_theta_min      3.0261
_cell_measurement_theta_max      29.1784
_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.95830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            20038
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9171
_reflns_number_gt                7379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
# start Validation Reply Form
_vrf_PLAT910_PddppfTM            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          14 Note  
RESPONSE: Probably due to the shadow cast by Oxford duo beamstop
;
# end Validation Reply Form 
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement. 
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0394P)²+6.0347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_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         9171
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.005
_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 0.07846(4) 0.40003(5) 0.10452(2) 0.02608(12) Uani 1 1 d . . . . .
C1A C 0.1931(3) 0.4128(3) 0.15335(10) 0.0258(7) Uani 1 1 d . . . . .
C1B C 0.1395(3) 0.5346(4) 0.14647(11) 0.0327(8) Uani 1 1 d . . . . .
H1B H 0.1701 0.6133 0.1407 0.039 Uiso 1 1 calc R U . . .
C1C C 0.0318(3) 0.5141(4) 0.14995(12) 0.0393(9) Uani 1 1 d . . . . .
H1C H -0.0208 0.5772 0.1468 0.047 Uiso 1 1 calc R U . . .
C1D C 0.0177(3) 0.3824(4) 0.15903(11) 0.0387(9) Uani 1 1 d . . . . .
H1D H -0.0458 0.3436 0.1630 0.046 Uiso 1 1 calc R U . . .
C1E C 0.1162(3) 0.3188(4) 0.16121(11) 0.0343(8) Uani 1 1 d . . . . .
H1E H 0.1288 0.2311 0.1668 0.041 Uiso 1 1 calc R U . . .
C1F C 0.1454(3) 0.4058(3) 0.05334(10) 0.0274(7) Uani 1 1 d . . . . .
C1G C 0.1172(3) 0.2746(4) 0.06214(11) 0.0343(8) Uani 1 1 d . . . . .
H1G H 0.1637 0.2050 0.0671 0.041 Uiso 1 1 calc R U . . .
C1H C 0.0067(3) 0.2693(4) 0.06197(12) 0.0431(10) Uani 1 1 d . . . . .
H1H H -0.0320 0.1959 0.0669 0.052 Uiso 1 1 calc R U . . .
C1I C -0.0343(3) 0.3941(5) 0.05299(12) 0.0447(10) Uani 1 1 d . . . . .
H1I H -0.1051 0.4171 0.0511 0.054 Uiso 1 1 calc R U . . .
C1J C 0.0489(3) 0.4796(4) 0.04731(11) 0.0359(9) Uani 1 1 d . . . . .
H1J H 0.0424 0.5675 0.0409 0.043 Uiso 1 1 calc R U . . .
P2 P 0.33144(7) 0.37836(8) 0.15090(3) 0.02379(19) Uani 1 1 d . . . . .
C2A C 0.4013(3) 0.5152(3) 0.17696(11) 0.0306(8) Uani 1 1 d . . . . .
C2B C 0.4953(3) 0.5571(4) 0.16516(13) 0.0436(10) Uani 1 1 d . . . . .
H2B H 0.5213 0.5162 0.1434 0.052 Uiso 1 1 calc R U . . .
C2C C 0.5509(4) 0.6587(5) 0.18539(18) 0.0662(14) Uani 1 1 d . . . . .
H2C H 0.6129 0.6877 0.1767 0.079 Uiso 1 1 calc R U . . .
C2D C 0.5142(5) 0.7174(5) 0.21849(18) 0.0687(15) Uani 1 1 d . . . . .
H2D H 0.5523 0.7847 0.2326 0.082 Uiso 1 1 calc R U . . .
C2E C 0.4214(4) 0.6760(5) 0.23056(15) 0.0598(13) Uani 1 1 d . . . . .
H2E H 0.3969 0.7154 0.2529 0.072 Uiso 1 1 calc R U . . .
C2F C 0.3644(4) 0.5770(4) 0.20995(13) 0.0435(10) Uani 1 1 d . . . . .
H2F H 0.3008 0.5510 0.2180 0.052 Uiso 1 1 calc R U . . .
C2G C 0.3507(3) 0.2423(3) 0.18675(11) 0.0290(8) Uani 1 1 d . . . . .
C2H C 0.3911(3) 0.2591(4) 0.22827(12) 0.0407(9) Uani 1 1 d . . . . .
H2H H 0.4078 0.3419 0.2386 0.049 Uiso 1 1 calc R U . . .
C2I C 0.4063(4) 0.1521(4) 0.25423(13) 0.0517(12) Uani 1 1 d . . . . .
H2I H 0.4348 0.1628 0.2818 0.062 Uiso 1 1 calc R U . . .
C2J C 0.3794(4) 0.0307(4) 0.23916(14) 0.0523(12) Uani 1 1 d . . . . .
H2J H 0.3892 -0.0407 0.2567 0.063 Uiso 1 1 calc R U . . .
C2K C 0.3380(4) 0.0129(4) 0.19846(15) 0.0502(11) Uani 1 1 d . . . . .
H2K H 0.3191 -0.0699 0.1887 0.060 Uiso 1 1 calc R U . . .
C2L C 0.3245(3) 0.1188(4) 0.17202(13) 0.0405(9) Uani 1 1 d . . . . .
H2L H 0.2979 0.1068 0.1443 0.049 Uiso 1 1 calc R U . . .
P3 P 0.27892(7) 0.44701(8) 0.04904(3) 0.02369(19) Uani 1 1 d . . . . .
C3A C 0.3148(3) 0.6142(3) 0.06237(10) 0.0311(8) Uani 1 1 d . . . . .
C3B C 0.2466(4) 0.7097(4) 0.06965(18) 0.0644(16) Uani 1 1 d . . . . .
H3B H 0.1747 0.6923 0.0677 0.077 Uiso 1 1 calc R U . . .
C3C C 0.2852(6) 0.8354(5) 0.0802(2) 0.090(2) Uani 1 1 d . . . . .
H3C H 0.2385 0.9006 0.0854 0.108 Uiso 1 1 calc R U . . .
C3D C 0.3888(5) 0.8621(5) 0.08291(17) 0.0750(19) Uani 1 1 d . . . . .
H3D H 0.4130 0.9455 0.0898 0.090 Uiso 1 1 calc R U . . .
C3E C 0.4583(5) 0.7689(5) 0.07563(15) 0.0591(13) Uani 1 1 d . . . . .
H3E H 0.5299 0.7880 0.0775 0.071 Uiso 1 1 calc R U . . .
C3F C 0.4220(4) 0.6446(4) 0.06538(13) 0.0457(10) Uani 1 1 d . . . . .
H3F H 0.4698 0.5804 0.0604 0.055 Uiso 1 1 calc R U . . .
C3G C 0.2778(3) 0.4387(3) -0.00694(10) 0.0263(7) Uani 1 1 d . . . . .
C3H C 0.3244(3) 0.5332(4) -0.02846(12) 0.0389(9) Uani 1 1 d . . . . .
H3H H 0.3618 0.6009 -0.0143 0.047 Uiso 1 1 calc R U . . .
C3I C 0.3152(3) 0.5266(5) -0.07124(12) 0.0481(11) Uani 1 1 d . . . . .
H3I H 0.3462 0.5906 -0.0856 0.058 Uiso 1 1 calc R U . . .
C3J C 0.2612(3) 0.4271(5) -0.09236(12) 0.0466(11) Uani 1 1 d . . . . .
H3J H 0.2549 0.4240 -0.1210 0.056 Uiso 1 1 calc R U . . .
C3K C 0.2163(4) 0.3320(4) -0.07139(12) 0.0457(10) Uani 1 1 d . . . . .
H3K H 0.1804 0.2635 -0.0857 0.055 Uiso 1 1 calc R U . . .
C3L C 0.2243(3) 0.3378(4) -0.02885(12) 0.0391(9) Uani 1 1 d . . . . .
H3L H 0.1933 0.2731 -0.0148 0.047 Uiso 1 1 calc R U . . .
C4A C 0.5562(3) 0.1485(4) 0.05308(11) 0.0328(8) Uani 1 1 d . . . . .
C4B C 0.5654(3) 0.1986(4) 0.15637(11) 0.0370(9) Uani 1 1 d . . . . .
H4B H 0.5346 0.2538 0.1737 0.044 Uiso 1 1 calc R U . . .
C4C C 0.6459(3) 0.1129(4) 0.17592(12) 0.0399(9) Uani 1 1 d . . . . .
C4D C 0.7181(4) 0.0284(5) 0.16568(14) 0.0594(13) Uani 1 1 d . . . . .
H4D H 0.7338 0.0127 0.1393 0.071 Uiso 1 1 calc R U . . .
C4E C 0.7657(4) -0.0322(6) 0.20247(16) 0.0682(15) Uani 1 1 d . . . . .
H4E H 0.8184 -0.0951 0.2053 0.082 Uiso 1 1 calc R U . . .
C4F C 0.7188(4) 0.0199(5) 0.23206(14) 0.0527(12) Uani 1 1 d . . . . .
C4G C 0.7072(4) 0.0166(6) 0.03969(17) 0.0773(18) Uani 1 1 d . . . . .
H4G1 H 0.7564 0.0713 0.0567 0.116 Uiso 1 1 calc R U . . .
H4G2 H 0.7374 -0.0102 0.0158 0.116 Uiso 1 1 calc R U . . .
H4G3 H 0.6918 -0.0586 0.0551 0.116 Uiso 1 1 calc R U . . .
N4A N 0.6109(3) 0.0879(4) 0.02673(11) 0.0540(10) Uani 1 1 d . . . . .
H4A H 0.5875 0.0916 0.0008 0.065 Uiso 1 1 calc R U . . .
N4B N 0.5883(3) 0.1355(3) 0.09257(9) 0.0347(7) Uani 1 1 d . . . . .
N4C N 0.5304(2) 0.2081(3) 0.11723(9) 0.0307(7) Uani 1 1 d . . . . .
N4D N 0.7302(4) -0.0059(5) 0.27585(14) 0.0716(13) Uani 1 1 d . . . . .
O4A O 0.6461(2) 0.1089(3) 0.21805(8) 0.0464(7) Uani 1 1 d . . . . .
O4B O 0.7900(4) -0.0943(5) 0.28779(14) 0.1113(17) Uani 1 1 d . . . . .
O4C O 0.6847(4) 0.0655(6) 0.29684(12) 0.1123(19) Uani 1 1 d . . . . .
S S 0.44920(7) 0.24165(10) 0.03014(3) 0.0335(2) Uani 1 1 d . . . . .
Pd Pd 0.39671(2) 0.31851(2) 0.08942(2) 0.02317(8) Uani 1 1 d . . . . .
P4 P 0.01571(11) 0.92174(12) 0.13559(5) 0.0571(3) Uani 1 1 d . . . . .
F1 F 0.0087(4) 1.0204(4) 0.17047(16) 0.148(2) Uani 1 1 d . . . . .
F2 F 0.0961(2) 1.0147(3) 0.11697(12) 0.0798(10) Uani 1 1 d . . . . .
F3 F 0.0275(3) 0.8148(3) 0.10201(14) 0.1080(14) Uani 1 1 d . . . . .
F4 F -0.0636(3) 0.8273(3) 0.15441(12) 0.0905(11) Uani 1 1 d . . . . .
F5 F -0.0791(3) 0.9840(5) 0.10834(17) 0.1349(18) Uani 1 1 d . . . . .
F6 F 0.1134(3) 0.8517(4) 0.16192(17) 0.1352(18) 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
Fe C1F 1.990(3) . ?
Fe C1A 2.012(3) . ?
Fe C1G 2.009(4) . ?
Fe C1J 2.029(4) . ?
Fe C1B 2.026(4) . ?
Fe C1E 2.029(4) . ?
Fe C1I 2.056(4) . ?
Fe C1H 2.055(4) . ?
Fe C1D 2.054(4) . ?
Fe C1C 2.050(4) . ?
C1A C1B 1.431(5) . ?
C1A C1E 1.429(5) . ?
C1A P2 1.817(4) . ?
C1B C1C 1.414(5) . ?
C1C C1D 1.404(6) . ?
C1D C1E 1.412(5) . ?
C1F C1G 1.437(5) . ?
C1F C1J 1.439(5) . ?
C1F P3 1.784(4) . ?
C1G C1H 1.414(5) . ?
C1H C1I 1.403(6) . ?
C1I C1J 1.413(6) . ?
P2 C2A 1.814(4) . ?
P2 C2G 1.820(4) . ?
P2 Pd 2.3688(9) . ?
C2A C2B 1.383(5) . ?
C2A C2F 1.393(5) . ?
C2B C2C 1.379(6) . ?
C2C C2D 1.380(7) . ?
C2D C2E 1.372(7) . ?
C2E C2F 1.372(6) . ?
C2G C2L 1.383(5) . ?
C2G C2H 1.394(5) . ?
C2H C2I 1.388(5) . ?
C2I C2J 1.369(7) . ?
C2J C2K 1.373(6) . ?
C2K C2L 1.387(5) . ?
P3 C3A 1.817(4) . ?
P3 C3G 1.833(3) . ?
P3 Pd 2.2785(9) . ?
C3A C3B 1.358(6) . ?
C3A C3F 1.395(6) . ?
C3B C3C 1.410(7) . ?
C3C C3D 1.343(8) . ?
C3D C3E 1.352(8) . ?
C3E C3F 1.385(6) . ?
C3G C3H 1.385(5) . ?
C3G C3L 1.385(5) . ?
C3H C3I 1.390(5) . ?
C3I C3J 1.367(6) . ?
C3J C3K 1.368(6) . ?
C3K C3L 1.383(5) . ?
C4A N4B 1.306(5) . ?
C4A N4A 1.340(5) . ?
C4A S 1.750(4) . ?
C4B N4C 1.299(5) . ?
C4B C4C 1.435(5) . ?
C4C C4D 1.346(6) . ?
C4C O4A 1.380(5) . ?
C4D C4E 1.414(6) . ?
C4E C4F 1.324(7) . ?
C4F O4A 1.338(5) . ?
C4F N4D 1.445(6) . ?
C4G N4A 1.444(6) . ?
N4B N4C 1.389(4) . ?
N4C Pd 2.144(3) . ?
N4D O4C 1.210(6) . ?
N4D O4B 1.216(6) . ?
S Pd 2.2841(9) . ?
P4 F1 1.540(4) . ?
P4 F5 1.538(4) . ?
P4 F3 1.578(4) . ?
P4 F6 1.585(4) . ?
P4 F4 1.591(3) . ?
P4 F2 1.589(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1F Fe C1A 108.31(14) . . ?
C1F Fe C1G 42.12(15) . . ?
C1A Fe C1G 111.49(15) . . ?
C1F Fe C1J 41.95(14) . . ?
C1A Fe C1J 136.45(15) . . ?
C1G Fe C1J 69.72(16) . . ?
C1F Fe C1B 112.34(15) . . ?
C1A Fe C1B 41.50(14) . . ?
C1G Fe C1B 142.94(15) . . ?
C1J Fe C1B 110.64(16) . . ?
C1F Fe C1E 135.07(15) . . ?
C1A Fe C1E 41.41(14) . . ?
C1G Fe C1E 108.50(16) . . ?
C1J Fe C1E 176.91(15) . . ?
C1B Fe C1E 69.12(15) . . ?
C1F Fe C1I 69.27(15) . . ?
C1A Fe C1I 176.90(16) . . ?
C1G Fe C1I 68.17(17) . . ?
C1J Fe C1I 40.46(16) . . ?
C1B Fe C1I 137.11(17) . . ?
C1E Fe C1I 141.68(17) . . ?
C1F Fe C1H 69.69(15) . . ?
C1A Fe C1H 141.66(16) . . ?
C1G Fe C1H 40.69(15) . . ?
C1J Fe C1H 68.46(17) . . ?
C1B Fe C1H 176.14(16) . . ?
C1E Fe C1H 111.99(17) . . ?
C1I Fe C1H 39.90(18) . . ?
C1F Fe C1D 175.39(15) . . ?
C1A Fe C1D 68.84(15) . . ?
C1G Fe C1D 134.84(17) . . ?
C1J Fe C1D 142.55(16) . . ?
C1B Fe C1D 68.18(16) . . ?
C1E Fe C1D 40.45(15) . . ?
C1I Fe C1D 113.70(16) . . ?
C1H Fe C1D 110.08(17) . . ?
C1F Fe C1C 143.11(16) . . ?
C1A Fe C1C 68.98(15) . . ?
C1G Fe C1C 174.71(17) . . ?
C1J Fe C1C 113.81(16) . . ?
C1B Fe C1C 40.60(15) . . ?
C1E Fe C1C 68.15(16) . . ?
C1I Fe C1C 111.66(17) . . ?
C1H Fe C1C 135.93(16) . . ?
C1D Fe C1C 40.02(16) . . ?
C1B C1A C1E 107.1(3) . . ?
C1B C1A P2 127.7(3) . . ?
C1E C1A P2 125.2(3) . . ?
C1B C1A Fe 69.8(2) . . ?
C1E C1A Fe 69.9(2) . . ?
P2 C1A Fe 123.72(17) . . ?
C1C C1B C1A 107.9(3) . . ?
C1C C1B Fe 70.6(2) . . ?
C1A C1B Fe 68.7(2) . . ?
C1D C1C C1B 108.5(3) . . ?
C1D C1C Fe 70.2(2) . . ?
C1B C1C Fe 68.8(2) . . ?
C1C C1D C1E 108.5(3) . . ?
C1C C1D Fe 69.8(2) . . ?
C1E C1D Fe 68.8(2) . . ?
C1D C1E C1A 108.0(3) . . ?
C1D C1E Fe 70.7(2) . . ?
C1A C1E Fe 68.65(19) . . ?
C1G C1F C1J 106.7(3) . . ?
C1G C1F P3 120.7(3) . . ?
C1J C1F P3 132.5(3) . . ?
C1G C1F Fe 69.65(19) . . ?
C1J C1F Fe 70.49(19) . . ?
P3 C1F Fe 127.33(19) . . ?
C1H C1G C1F 108.4(4) . . ?
C1H C1G Fe 71.4(2) . . ?
C1F C1G Fe 68.2(2) . . ?
C1I C1H C1G 108.0(4) . . ?
C1I C1H Fe 70.1(2) . . ?
C1G C1H Fe 67.9(2) . . ?
C1H C1I C1J 109.4(3) . . ?
C1H C1I Fe 70.0(2) . . ?
C1J C1I Fe 68.7(2) . . ?
C1I C1J C1F 107.5(3) . . ?
C1I C1J Fe 70.8(2) . . ?
C1F C1J Fe 67.56(19) . . ?
C2A P2 C1A 104.18(16) . . ?
C2A P2 C2G 106.38(16) . . ?
C1A P2 C2G 99.40(16) . . ?
C2A P2 Pd 113.04(12) . . ?
C1A P2 Pd 123.55(11) . . ?
C2G P2 Pd 108.46(12) . . ?
C2B C2A C2F 118.7(4) . . ?
C2B C2A P2 120.0(3) . . ?
C2F C2A P2 121.3(3) . . ?
C2A C2B C2C 120.7(4) . . ?
C2B C2C C2D 119.9(5) . . ?
C2E C2D C2C 119.8(5) . . ?
C2D C2E C2F 120.6(4) . . ?
C2E C2F C2A 120.3(4) . . ?
C2L C2G C2H 119.4(3) . . ?
C2L C2G P2 118.6(3) . . ?
C2H C2G P2 122.0(3) . . ?
C2G C2H C2I 119.9(4) . . ?
C2J C2I C2H 119.9(4) . . ?
C2K C2J C2I 120.9(4) . . ?
C2J C2K C2L 119.8(4) . . ?
C2G C2L C2K 120.2(4) . . ?
C1F P3 C3A 114.70(17) . . ?
C1F P3 C3G 101.41(16) . . ?
C3A P3 C3G 104.47(16) . . ?
C1F P3 Pd 112.12(11) . . ?
C3A P3 Pd 106.67(13) . . ?
C3G P3 Pd 117.54(11) . . ?
C3B C3A C3F 118.4(4) . . ?
C3B C3A P3 125.5(3) . . ?
C3F C3A P3 116.2(3) . . ?
C3A C3B C3C 119.7(5) . . ?
C3D C3C C3B 120.7(5) . . ?
C3C C3D C3E 120.8(5) . . ?
C3D C3E C3F 119.4(5) . . ?
C3E C3F C3A 121.0(4) . . ?
C3H C3G C3L 118.6(3) . . ?
C3H C3G P3 122.3(3) . . ?
C3L C3G P3 119.0(3) . . ?
C3G C3H C3I 119.9(4) . . ?
C3J C3I C3H 120.6(4) . . ?
C3I C3J C3K 120.0(4) . . ?
C3J C3K C3L 119.9(4) . . ?
C3K C3L C3G 120.9(4) . . ?
N4B C4A N4A 118.1(3) . . ?
N4B C4A S 126.6(3) . . ?
N4A C4A S 115.3(3) . . ?
N4C C4B C4C 127.5(4) . . ?
C4D C4C O4A 109.1(4) . . ?
C4D C4C C4B 139.5(4) . . ?
O4A C4C C4B 111.2(3) . . ?
C4C C4D C4E 107.4(4) . . ?
C4F C4E C4D 105.1(4) . . ?
O4A C4F C4E 113.1(4) . . ?
O4A C4F N4D 115.5(5) . . ?
C4E C4F N4D 131.3(5) . . ?
C4A N4A C4G 123.3(4) . . ?
C4A N4B N4C 113.7(3) . . ?
C4B N4C N4B 113.4(3) . . ?
C4B N4C Pd 126.8(2) . . ?
N4B N4C Pd 119.8(2) . . ?
O4C N4D O4B 127.1(5) . . ?
O4C N4D C4F 117.7(5) . . ?
O4B N4D C4F 115.2(5) . . ?
C4F O4A C4C 105.3(3) . . ?
C4A S Pd 97.62(13) . . ?
N4C Pd P3 166.98(8) . . ?
N4C Pd S 82.13(8) . . ?
P3 Pd S 87.63(3) . . ?
N4C Pd P2 97.71(8) . . ?
P3 Pd P2 93.30(3) . . ?
S Pd P2 174.03(4) . . ?
F1 P4 F5 91.7(3) . . ?
F1 P4 F3 176.2(3) . . ?
F5 P4 F3 91.9(3) . . ?
F1 P4 F6 91.3(3) . . ?
F5 P4 F6 177.0(3) . . ?
F3 P4 F6 85.1(3) . . ?
F1 P4 F4 90.4(2) . . ?
F5 P4 F4 89.2(2) . . ?
F3 P4 F4 88.53(18) . . ?
F6 P4 F4 90.5(2) . . ?
F1 P4 F2 89.9(2) . . ?
F5 P4 F2 91.5(2) . . ?
F3 P4 F2 91.17(19) . . ?
F6 P4 F2 88.8(2) . . ?
F4 P4 F2 179.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3H H3H S 0.93 3.02 3.715(4) 133.2 3_665

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-hexane'
