# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_PdMPO
_database_code_depnum_ccdc_archive 'CCDC 1035234'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1,l'-bis (dipheny1phosphino)ferrocene pyridine-2-thiolato-1-oxide palladium 
hexafluorophosphate  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 F6 Fe N O P3 Pd S'
_chemical_formula_weight         931.88

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.3446(16)
_cell_length_b                   22.319(3)
_cell_length_c                   17.307(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.232(18)
_cell_angle_gamma                90.00
_cell_volume                     3836.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1556
_cell_measurement_theta_min      2.9939
_cell_measurement_theta_max      29.1476
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_min  0.70033
_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_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            18298
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.2072
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7532
_reflns_number_gt                3308
_reflns_threshold_expression     >2σ(I)
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0000P] 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         7532
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT241_PdMPO               
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C3K Check 
RESPONSE:This could be due to both poor data and a combination o wagging 
and rocking librations of benzene ring to which the carbon atom is attached.
;
_vrf_PLAT020_PdMPO               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.132 Report
RESPONSE: The crystal diffracted poorly (R(sigma) = 0.207) probably due to 
atomic displacement disorder (particularly of the PF6 counter-ion and 
benzene rings)
;
_vrf_PLAT026_PdMPO               
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         44 %     
RESPONSE: The crystal diffracted weakly at high angles and in the 
1.1-1.0 A resolution only half of the collected X-ray diffraction 
intensities were above two standard deviation of experimental errors. 
This ratio dropped to less than one third for resolution better than 1.00 A. 
;
_vrf_PLAT213_PdMPO               
;
PROBLEM: Atom C3J             has ADP max/min Ratio .....        3.5 prolat
RESPONSE: Same possible expanation as for _vrf_PLAT241_PdMPO alert.
;
# 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5196(9) 0.7183(4) 0.1320(5) 0.041(2) Uani 1 1 d . . .
C1B C 0.4187(9) 0.7496(4) 0.1576(5) 0.043(2) Uani 1 1 d . . .
H1B H 0.3409 0.7324 0.1647 0.052 Uiso 1 1 calc R . .
C1C C 0.4540(10) 0.8100(4) 0.1705(5) 0.056(3) Uani 1 1 d . . .
H1C H 0.4046 0.8395 0.1875 0.067 Uiso 1 1 calc R . .
C1D C 0.5766(10) 0.8180(4) 0.1532(6) 0.056(3) Uani 1 1 d . . .
H1D H 0.6235 0.8540 0.1576 0.067 Uiso 1 1 calc R . .
C1E C 0.6180(10) 0.7639(5) 0.1283(5) 0.054(3) Uani 1 1 d . . .
H1E H 0.6955 0.7579 0.1121 0.065 Uiso 1 1 calc R . .
C1F C 0.6109(10) 0.6915(4) 0.3270(6) 0.049(3) Uani 1 1 d . . .
C1G C 0.7368(9) 0.6991(4) 0.3123(6) 0.052(3) Uani 1 1 d . . .
H1G H 0.7842 0.6696 0.2939 0.063 Uiso 1 1 calc R . .
C1H C 0.7797(10) 0.7593(5) 0.3302(6) 0.065(3) Uani 1 1 d . . .
H1H H 0.8600 0.7757 0.3259 0.078 Uiso 1 1 calc R . .
C1I C 0.6811(10) 0.7892(5) 0.3554(6) 0.056(3) Uani 1 1 d . . .
H1I H 0.6823 0.8295 0.3692 0.067 Uiso 1 1 calc R . .
C1J C 0.5785(9) 0.7476(4) 0.3562(5) 0.045(2) Uani 1 1 d . . .
H1J H 0.5024 0.7555 0.3731 0.054 Uiso 1 1 calc R . .
C2A C 0.4526(9) 0.6329(4) 0.0068(5) 0.040(2) Uani 1 1 d . . .
C2B C 0.4989(10) 0.5876(4) -0.0335(5) 0.050(3) Uani 1 1 d . . .
H2B H 0.5704 0.5637 -0.0057 0.060 Uiso 1 1 calc R . .
C2C C 0.4385(11) 0.5775(5) -0.1164(6) 0.067(3) Uani 1 1 d . . .
H2C H 0.4693 0.5471 -0.1435 0.080 Uiso 1 1 calc R . .
C2D C 0.3332(12) 0.6137(5) -0.1559(6) 0.062(3) Uani 1 1 d . . .
H2D H 0.2907 0.6068 -0.2100 0.075 Uiso 1 1 calc R . .
C2E C 0.2904(11) 0.6590(5) -0.1176(6) 0.063(3) Uani 1 1 d . . .
H2E H 0.2219 0.6839 -0.1465 0.075 Uiso 1 1 calc R . .
C2F C 0.3470(9) 0.6690(4) -0.0356(6) 0.048(3) Uani 1 1 d . . .
H2F H 0.3145 0.6995 -0.0095 0.057 Uiso 1 1 calc R . .
C2G C 0.6937(9) 0.6168(5) 0.1346(6) 0.052(3) Uani 1 1 d . . .
C2H C 0.7836(10) 0.6423(5) 0.0989(7) 0.059(3) Uani 1 1 d . . .
H2H H 0.7528 0.6708 0.0588 0.071 Uiso 1 1 calc R . .
C2I C 0.9158(12) 0.6272(6) 0.1205(9) 0.086(4) Uani 1 1 d . . .
H2I H 0.9750 0.6457 0.0963 0.104 Uiso 1 1 calc R . .
C2J C 0.9610(14) 0.5841(7) 0.1785(11) 0.112(6) Uani 1 1 d . . .
H2J H 1.0525 0.5752 0.1950 0.134 Uiso 1 1 calc R . .
C2K C 0.8763(14) 0.5540(6) 0.2128(9) 0.098(5) Uani 1 1 d . . .
H2K H 0.9077 0.5236 0.2499 0.117 Uiso 1 1 calc R . .
C2L C 0.7405(11) 0.5707(5) 0.1902(7) 0.072(3) Uani 1 1 d . . .
H2L H 0.6804 0.5508 0.2124 0.086 Uiso 1 1 calc R . .
C3A C 0.3688(9) 0.6457(4) 0.3504(5) 0.042(2) Uani 1 1 d . . .
C3B C 0.2492(9) 0.6648(4) 0.2989(5) 0.048(3) Uani 1 1 d . . .
H3B H 0.2388 0.6650 0.2438 0.057 Uiso 1 1 calc R . .
C3C C 0.1435(11) 0.6838(5) 0.3282(6) 0.062(3) Uani 1 1 d . . .
H3C H 0.0636 0.6969 0.2925 0.074 Uiso 1 1 calc R . .
C3D C 0.1567(12) 0.6832(5) 0.4078(6) 0.064(3) Uani 1 1 d . . .
H3D H 0.0853 0.6949 0.4271 0.076 Uiso 1 1 calc R . .
C3E C 0.2743(13) 0.6655(5) 0.4596(6) 0.073(4) Uani 1 1 d . . .
H3E H 0.2828 0.6655 0.5145 0.087 Uiso 1 1 calc R . .
C3F C 0.3820(12) 0.6476(5) 0.4329(6) 0.063(3) Uani 1 1 d . . .
H3F H 0.4628 0.6368 0.4697 0.075 Uiso 1 1 calc R . .
C3G C 0.6112(10) 0.5708(5) 0.3767(6) 0.060(3) Uani 1 1 d . . .
C3H C 0.7212(11) 0.5865(5) 0.4379(7) 0.093(5) Uani 1 1 d . . .
H3H H 0.7440 0.6267 0.4470 0.112 Uiso 1 1 calc R . .
C3I C 0.7987(15) 0.5433(7) 0.4863(9) 0.136(7) Uani 1 1 d . . .
H3I H 0.8715 0.5550 0.5287 0.164 Uiso 1 1 calc R . .
C3J C 0.7723(18) 0.4860(6) 0.4742(10) 0.170(9) Uani 1 1 d . . .
H3J H 0.8255 0.4575 0.5076 0.204 Uiso 1 1 calc R . .
C3K C 0.664(2) 0.4686(7) 0.4108(12) 0.241(14) Uani 1 1 d . . .
H3K H 0.6460 0.4281 0.3998 0.289 Uiso 1 1 calc R . .
C3L C 0.5832(17) 0.5114(6) 0.3645(9) 0.169(9) Uani 1 1 d . . .
H3L H 0.5078 0.4997 0.3238 0.203 Uiso 1 1 calc R . .
C4A C 0.1981(9) 0.4903(4) 0.1084(5) 0.043(2) Uani 1 1 d . . .
C4B C 0.1070(10) 0.4484(5) 0.0659(6) 0.055(3) Uani 1 1 d . . .
H4B H 0.0908 0.4466 0.0104 0.066 Uiso 1 1 calc R . .
C4C C 0.0405(10) 0.4099(5) 0.1017(7) 0.060(3) Uani 1 1 d . . .
H4C H -0.0235 0.3838 0.0708 0.073 Uiso 1 1 calc R . .
C4D C 0.0684(10) 0.4096(4) 0.1843(7) 0.063(3) Uani 1 1 d . . .
H4D H 0.0270 0.3823 0.2104 0.076 Uiso 1 1 calc R . .
C4E C 0.1581(9) 0.4502(4) 0.2265(6) 0.050(3) Uani 1 1 d . . .
H4E H 0.1762 0.4512 0.2822 0.060 Uiso 1 1 calc R . .
N4 N 0.2223(7) 0.4895(3) 0.1899(4) 0.044(2) Uani 1 1 d . . .
O4 O 0.3017(6) 0.5297(3) 0.2377(3) 0.0525(18) Uani 1 1 d . . .
P2 P 0.5207(2) 0.64048(11) 0.11495(15) 0.0404(6) Uani 1 1 d . . .
P3 P 0.5078(3) 0.62559(12) 0.30979(14) 0.0452(7) Uani 1 1 d . . .
S4 S 0.2800(3) 0.54183(12) 0.06608(14) 0.0495(7) Uani 1 1 d . . .
Fe Fe 0.59752(13) 0.75534(6) 0.24213(8) 0.0444(4) Uani 1 1 d . . .
Pd Pd 0.40601(7) 0.58607(3) 0.18237(4) 0.0409(2) Uani 1 1 d . . .
F41 F 0.0966(9) 0.7391(4) 0.6023(6) 0.154(4) Uani 1 1 d . . .
F42 F -0.1103(8) 0.7120(4) 0.5518(5) 0.149(3) Uani 1 1 d . . .
F43 F -0.0853(11) 0.6383(4) 0.6359(5) 0.153(4) Uani 1 1 d . . .
F44 F 0.1254(10) 0.6693(6) 0.6880(6) 0.213(6) Uani 1 1 d . . .
F45 F 0.0485(11) 0.6488(4) 0.5585(6) 0.160(4) Uani 1 1 d . . .
F46 F -0.0381(9) 0.7281(4) 0.6815(5) 0.154(4) Uani 1 1 d . . .
P4 P 0.0075(3) 0.68850(17) 0.62089(19) 0.0691(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 C1B 1.426(11) . ?
C1A C1E 1.454(12) . ?
C1A P2 1.763(10) . ?
C1A Fe 2.026(8) . ?
C1B C1C 1.398(11) . ?
C1B Fe 2.016(9) . ?
C1C C1D 1.394(12) . ?
C1C Fe 2.050(9) . ?
C1D C1E 1.389(12) . ?
C1D Fe 2.046(10) . ?
C1E Fe 2.048(10) . ?
C1F C1G 1.405(12) . ?
C1F C1J 1.424(12) . ?
C1F P3 1.793(10) . ?
C1F Fe 2.023(9) . ?
C1G C1H 1.421(12) . ?
C1G Fe 2.037(9) . ?
C1H C1I 1.387(13) . ?
C1H Fe 2.068(9) . ?
C1I C1J 1.413(12) . ?
C1I Fe 2.053(9) . ?
C1J Fe 2.046(9) . ?
C2A C2B 1.387(11) . ?
C2A C2F 1.390(11) . ?
C2A P2 1.814(9) . ?
C2B C2C 1.413(12) . ?
C2C C2D 1.375(13) . ?
C2D C2E 1.349(13) . ?
C2E C2F 1.394(12) . ?
C2G C2H 1.375(13) . ?
C2G C2L 1.401(13) . ?
C2G P2 1.805(10) . ?
C2H C2I 1.355(14) . ?
C2I C2J 1.374(18) . ?
C2J C2K 1.365(18) . ?
C2K C2L 1.399(14) . ?
C3A C3B 1.374(11) . ?
C3A C3F 1.398(11) . ?
C3A P3 1.824(9) . ?
C3B C3C 1.393(12) . ?
C3C C3D 1.347(12) . ?
C3D C3E 1.352(13) . ?
C3E C3F 1.378(13) . ?
C3G C3L 1.361(13) . ?
C3G C3H 1.366(12) . ?
C3G P3 1.813(10) . ?
C3H C3I 1.377(14) . ?
C3I C3J 1.313(16) . ?
C3J C3K 1.388(17) . ?
C3K C3L 1.371(17) . ?
C4A N4 1.362(10) . ?
C4A C4B 1.385(11) . ?
C4A S4 1.710(9) . ?
C4B C4C 1.354(12) . ?
C4C C4D 1.377(13) . ?
C4D C4E 1.355(12) . ?
C4E N4 1.359(11) . ?
N4 O4 1.335(8) . ?
O4 Pd 2.059(6) . ?
P2 Pd 2.240(3) . ?
P3 Pd 2.335(2) . ?
S4 Pd 2.293(2) . ?
F41 P4 1.547(8) . ?
F42 P4 1.542(8) . ?
F43 P4 1.544(8) . ?
F44 P4 1.493(8) . ?
F45 P4 1.545(8) . ?
F46 P4 1.543(8) . ?

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
C1B C1A C1E 104.7(8) . . ?
C1B C1A P2 125.1(7) . . ?
C1E C1A P2 130.2(7) . . ?
C1B C1A Fe 69.0(5) . . ?
C1E C1A Fe 69.9(5) . . ?
P2 C1A Fe 122.7(5) . . ?
C1C C1B C1A 109.9(9) . . ?
C1C C1B Fe 71.2(5) . . ?
C1A C1B Fe 69.7(5) . . ?
C1B C1C C1D 107.6(9) . . ?
C1B C1C Fe 68.6(5) . . ?
C1D C1C Fe 70.0(6) . . ?
C1E C1D C1C 109.5(9) . . ?
C1E C1D Fe 70.3(6) . . ?
C1C C1D Fe 70.2(6) . . ?
C1D C1E C1A 108.3(9) . . ?
C1D C1E Fe 70.1(6) . . ?
C1A C1E Fe 68.3(5) . . ?
C1G C1F C1J 106.3(8) . . ?
C1G C1F P3 127.4(8) . . ?
C1J C1F P3 126.3(8) . . ?
C1G C1F Fe 70.3(6) . . ?
C1J C1F Fe 70.4(5) . . ?
P3 C1F Fe 122.7(5) . . ?
C1F C1G C1H 108.9(9) . . ?
C1F C1G Fe 69.2(5) . . ?
C1H C1G Fe 70.9(5) . . ?
C1I C1H C1G 108.1(10) . . ?
C1I C1H Fe 69.7(5) . . ?
C1G C1H Fe 68.6(5) . . ?
C1H C1I C1J 107.9(9) . . ?
C1H C1I Fe 70.9(6) . . ?
C1J C1I Fe 69.6(5) . . ?
C1I C1J C1F 108.8(9) . . ?
C1I C1J Fe 70.1(6) . . ?
C1F C1J Fe 68.7(5) . . ?
C2B C2A C2F 119.2(8) . . ?
C2B C2A P2 119.8(7) . . ?
C2F C2A P2 120.8(7) . . ?
C2A C2B C2C 120.7(9) . . ?
C2D C2C C2B 118.4(10) . . ?
C2E C2D C2C 121.3(10) . . ?
C2D C2E C2F 121.2(10) . . ?
C2A C2F C2E 119.2(10) . . ?
C2H C2G C2L 117.7(10) . . ?
C2H C2G P2 123.7(9) . . ?
C2L C2G P2 118.6(8) . . ?
C2I C2H C2G 122.1(12) . . ?
C2H C2I C2J 119.1(14) . . ?
C2K C2J C2I 122.2(14) . . ?
C2J C2K C2L 117.7(14) . . ?
C2G C2L C2K 121.0(12) . . ?
C3B C3A C3F 117.8(9) . . ?
C3B C3A P3 119.4(6) . . ?
C3F C3A P3 122.6(8) . . ?
C3A C3B C3C 121.0(9) . . ?
C3D C3C C3B 120.2(10) . . ?
C3C C3D C3E 119.7(11) . . ?
C3D C3E C3F 121.6(9) . . ?
C3E C3F C3A 119.6(10) . . ?
C3L C3G C3H 117.7(10) . . ?
C3L C3G P3 119.7(8) . . ?
C3H C3G P3 122.6(9) . . ?
C3G C3H C3I 120.7(12) . . ?
C3J C3I C3H 121.6(13) . . ?
C3I C3J C3K 119.1(13) . . ?
C3L C3K C3J 119.5(14) . . ?
C3G C3L C3K 121.4(12) . . ?
N4 C4A C4B 116.2(9) . . ?
N4 C4A S4 118.9(7) . . ?
C4B C4A S4 124.9(7) . . ?
C4C C4B C4A 122.9(9) . . ?
C4B C4C C4D 119.5(9) . . ?
C4E C4D C4C 118.0(10) . . ?
N4 C4E C4D 122.1(9) . . ?
O4 N4 C4E 116.2(7) . . ?
O4 N4 C4A 122.4(8) . . ?
C4E N4 C4A 121.2(8) . . ?
N4 O4 Pd 115.7(5) . . ?
C1A P2 C2A 104.2(4) . . ?
C1A P2 C2G 108.0(5) . . ?
C2A P2 C2G 104.2(4) . . ?
C1A P2 Pd 114.7(3) . . ?
C2A P2 Pd 112.2(3) . . ?
C2G P2 Pd 112.6(4) . . ?
C1F P3 C3G 103.3(4) . . ?
C1F P3 C3A 103.3(5) . . ?
C3G P3 C3A 107.9(5) . . ?
C1F P3 Pd 123.9(3) . . ?
C3G P3 Pd 112.2(4) . . ?
C3A P3 Pd 105.1(3) . . ?
C4A S4 Pd 98.1(3) . . ?
C1F Fe C1A 108.9(4) . . ?
C1F Fe C1B 110.2(4) . . ?
C1A Fe C1B 41.3(3) . . ?
C1F Fe C1G 40.5(3) . . ?
C1A Fe C1G 109.8(4) . . ?
C1B Fe C1G 138.3(4) . . ?
C1F Fe C1D 177.5(4) . . ?
C1A Fe C1D 68.9(4) . . ?
C1B Fe C1D 67.4(4) . . ?
C1G Fe C1D 141.1(4) . . ?
C1F Fe C1C 138.6(4) . . ?
C1A Fe C1C 69.1(4) . . ?
C1B Fe C1C 40.2(3) . . ?
C1G Fe C1C 178.5(4) . . ?
C1D Fe C1C 39.8(4) . . ?
C1F Fe C1E 139.4(4) . . ?
C1A Fe C1E 41.8(3) . . ?
C1B Fe C1E 68.2(4) . . ?
C1G Fe C1E 112.7(4) . . ?
C1D Fe C1E 39.6(3) . . ?
C1C Fe C1E 67.3(4) . . ?
C1F Fe C1J 41.0(3) . . ?
C1A Fe C1J 138.8(4) . . ?
C1B Fe C1J 112.3(4) . . ?
C1G Fe C1J 67.3(4) . . ?
C1D Fe C1J 140.0(4) . . ?
C1C Fe C1J 112.7(4) . . ?
C1E Fe C1J 179.3(4) . . ?
C1F Fe C1I 68.9(4) . . ?
C1A Fe C1I 177.3(4) . . ?
C1B Fe C1I 140.6(4) . . ?
C1G Fe C1I 67.6(4) . . ?
C1D Fe C1I 113.2(4) . . ?
C1C Fe C1I 113.5(4) . . ?
C1E Fe C1I 139.0(4) . . ?
C1J Fe C1I 40.3(3) . . ?
C1F Fe C1H 68.3(4) . . ?
C1A Fe C1H 138.7(4) . . ?
C1B Fe C1H 178.5(4) . . ?
C1G Fe C1H 40.5(3) . . ?
C1D Fe C1H 114.1(4) . . ?
C1C Fe C1H 141.0(4) . . ?
C1E Fe C1H 112.8(5) . . ?
C1J Fe C1H 66.8(4) . . ?
C1I Fe C1H 39.3(4) . . ?
O4 Pd P2 174.86(19) . . ?
O4 Pd S4 84.38(17) . . ?
P2 Pd S4 91.73(9) . . ?
O4 Pd P3 87.02(17) . . ?
P2 Pd P3 97.03(9) . . ?
S4 Pd P3 170.86(10) . . ?
F44 P4 F41 88.1(6) . . ?
F44 P4 F45 93.2(6) . . ?
F41 P4 F45 88.7(5) . . ?
F44 P4 F43 94.1(6) . . ?
F41 P4 F43 177.6(5) . . ?
F45 P4 F43 90.4(5) . . ?
F44 P4 F42 176.6(7) . . ?
F41 P4 F42 88.7(5) . . ?
F45 P4 F42 88.0(5) . . ?
F43 P4 F42 89.1(5) . . ?
F44 P4 F46 88.5(6) . . ?
F41 P4 F46 92.1(5) . . ?
F45 P4 F46 178.2(6) . . ?
F43 P4 F46 88.8(5) . . ?
F42 P4 F46 90.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_PtMPO
_database_code_depnum_ccdc_archive 'CCDC 1035235'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1,l'-bis (dipheny1phosphino)ferrocene pyridine-2-thiolato-1-oxide platinum 
hexafluorophosphate   
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 F6 Fe N O P3 Pt S'
_chemical_formula_weight         1020.57

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.3631(5)
_cell_length_b                   22.3630(11)
_cell_length_c                   17.3974(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.240(6)
_cell_angle_gamma                90.00
_cell_volume                     3871.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1556
_cell_measurement_theta_min      2.9939
_cell_measurement_theta_max      29.1476
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_min  0.70033
_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_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            17086
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7599
_reflns_number_gt                5221
_reflns_threshold_expression     >2σ(I)
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] 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         7599
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5191(6) 0.7202(3) 0.1309(3) 0.0394(15) Uani 1 1 d . . .
C1B C 0.4168(6) 0.7498(3) 0.1559(3) 0.0457(16) Uani 1 1 d . . .
H1B H 0.3393 0.7321 0.1623 0.055 Uiso 1 1 calc R . .
C1C C 0.4519(7) 0.8110(3) 0.1696(4) 0.0568(19) Uani 1 1 d . . .
H1C H 0.4019 0.8402 0.1863 0.068 Uiso 1 1 calc R . .
C1D C 0.5757(8) 0.8193(3) 0.1534(4) 0.0577(19) Uani 1 1 d . . .
H1D H 0.6227 0.8552 0.1583 0.069 Uiso 1 1 calc R . .
C1E C 0.6175(7) 0.7641(3) 0.1283(4) 0.0552(19) Uani 1 1 d . . .
H1E H 0.6954 0.7577 0.1130 0.066 Uiso 1 1 calc R . .
C1F C 0.6073(7) 0.6916(3) 0.3241(3) 0.0439(16) Uani 1 1 d . . .
C1G C 0.7358(7) 0.7004(3) 0.3090(4) 0.0552(18) Uani 1 1 d . . .
H1G H 0.7842 0.6716 0.2903 0.066 Uiso 1 1 calc R . .
C1H C 0.7758(7) 0.7604(3) 0.3276(4) 0.0587(19) Uani 1 1 d . . .
H1H H 0.8542 0.7779 0.3223 0.070 Uiso 1 1 calc R . .
C1I C 0.6758(8) 0.7891(3) 0.3556(4) 0.058(2) Uani 1 1 d . . .
H1I H 0.6783 0.8285 0.3730 0.070 Uiso 1 1 calc R . .
C1J C 0.5708(7) 0.7474(3) 0.3526(4) 0.0530(18) Uani 1 1 d . . .
H1J H 0.4922 0.7550 0.3667 0.064 Uiso 1 1 calc R . .
C2A C 0.4538(6) 0.6325(3) 0.0057(4) 0.0412(15) Uani 1 1 d . . .
C2B C 0.4964(7) 0.5856(3) -0.0338(4) 0.0513(17) Uani 1 1 d . . .
H2B H 0.5652 0.5604 -0.0062 0.062 Uiso 1 1 calc R . .
C2C C 0.4354(8) 0.5768(3) -0.1141(4) 0.066(2) Uani 1 1 d . . .
H2C H 0.4652 0.5458 -0.1405 0.079 Uiso 1 1 calc R . .
C2D C 0.3325(8) 0.6122(4) -0.1562(4) 0.064(2) Uani 1 1 d . . .
H2D H 0.2919 0.6052 -0.2103 0.077 Uiso 1 1 calc R . .
C2E C 0.2890(7) 0.6593(3) -0.1166(4) 0.060(2) Uani 1 1 d . . .
H2E H 0.2198 0.6842 -0.1445 0.071 Uiso 1 1 calc R . .
C2F C 0.3487(7) 0.6687(3) -0.0368(4) 0.0493(17) Uani 1 1 d . . .
H2F H 0.3186 0.6996 -0.0106 0.059 Uiso 1 1 calc R . .
C2G C 0.6947(6) 0.6185(3) 0.1334(4) 0.0492(17) Uani 1 1 d . . .
C2H C 0.7795(7) 0.6452(3) 0.0956(5) 0.070(2) Uani 1 1 d . . .
H2H H 0.7461 0.6737 0.0563 0.084 Uiso 1 1 calc R . .
C2I C 0.9148(9) 0.6300(4) 0.1156(7) 0.093(4) Uani 1 1 d . . .
H2I H 0.9723 0.6486 0.0905 0.112 Uiso 1 1 calc R . .
C2J C 0.9620(10) 0.5873(5) 0.1727(8) 0.118(5) Uani 1 1 d . . .
H2J H 1.0531 0.5780 0.1874 0.142 Uiso 1 1 calc R . .
C2K C 0.8785(10) 0.5579(4) 0.2087(6) 0.099(3) Uani 1 1 d . . .
H2K H 0.9119 0.5277 0.2457 0.118 Uiso 1 1 calc R . .
C2L C 0.7443(8) 0.5735(3) 0.1893(5) 0.064(2) Uani 1 1 d . . .
H2L H 0.6869 0.5539 0.2137 0.077 Uiso 1 1 calc R . .
C3A C 0.3684(7) 0.6451(3) 0.3487(4) 0.0477(17) Uani 1 1 d . . .
C3B C 0.2484(7) 0.6658(3) 0.2995(4) 0.0535(19) Uani 1 1 d . . .
H3B H 0.2373 0.6682 0.2447 0.064 Uiso 1 1 calc R . .
C3C C 0.1449(8) 0.6827(3) 0.3294(4) 0.060(2) Uani 1 1 d . . .
H3C H 0.0644 0.6956 0.2944 0.072 Uiso 1 1 calc R . .
C3D C 0.1579(10) 0.6811(4) 0.4095(5) 0.075(2) Uani 1 1 d . . .
H3D H 0.0875 0.6928 0.4295 0.090 Uiso 1 1 calc R . .
C3E C 0.2750(10) 0.6621(4) 0.4590(5) 0.080(3) Uani 1 1 d . . .
H3E H 0.2845 0.6612 0.5137 0.096 Uiso 1 1 calc R . .
C3F C 0.3825(9) 0.6438(4) 0.4314(4) 0.073(2) Uani 1 1 d . . .
H3F H 0.4623 0.6309 0.4671 0.088 Uiso 1 1 calc R . .
C3G C 0.6110(8) 0.5708(3) 0.3729(5) 0.070(2) Uani 1 1 d . . .
C3H C 0.7154(10) 0.5874(4) 0.4358(5) 0.101(3) Uani 1 1 d . . .
H3H H 0.7310 0.6279 0.4472 0.121 Uiso 1 1 calc R . .
C3I C 0.8002(11) 0.5448(5) 0.4841(7) 0.144(5) Uani 1 1 d . . .
H3I H 0.8712 0.5571 0.5269 0.172 Uiso 1 1 calc R . .
C3J C 0.7789(14) 0.4873(5) 0.4686(7) 0.184(7) Uani 1 1 d . . .
H3J H 0.8315 0.4591 0.5026 0.220 Uiso 1 1 calc R . .
C3K C 0.6800(15) 0.4691(4) 0.4028(8) 0.205(8) Uani 1 1 d . . .
H3K H 0.6694 0.4287 0.3899 0.246 Uiso 1 1 calc R . .
C3L C 0.5958(11) 0.5109(4) 0.3558(6) 0.135(5) Uani 1 1 d . . .
H3L H 0.5276 0.4983 0.3117 0.162 Uiso 1 1 calc R . .
C4A C 0.1986(6) 0.4905(3) 0.1088(4) 0.0411(15) Uani 1 1 d . . .
C4B C 0.1055(7) 0.4490(3) 0.0658(4) 0.0548(19) Uani 1 1 d . . .
H4B H 0.0862 0.4479 0.0103 0.066 Uiso 1 1 calc R . .
C4C C 0.0426(8) 0.4102(3) 0.1030(5) 0.066(2) Uani 1 1 d . . .
H4C H -0.0192 0.3829 0.0732 0.080 Uiso 1 1 calc R . .
C4D C 0.0701(8) 0.4111(3) 0.1851(5) 0.064(2) Uani 1 1 d . . .
H4D H 0.0282 0.3843 0.2112 0.077 Uiso 1 1 calc R . .
C4E C 0.1586(7) 0.4515(3) 0.2272(4) 0.0532(18) Uani 1 1 d . . .
H4E H 0.1772 0.4526 0.2826 0.064 Uiso 1 1 calc R . .
N4 N 0.2209(5) 0.4906(2) 0.1898(3) 0.0408(12) Uani 1 1 d . . .
O4 O 0.3026(4) 0.53059(19) 0.2369(2) 0.0507(12) Uani 1 1 d . . .
P2 P 0.52092(16) 0.64114(7) 0.11357(10) 0.0388(4) Uani 1 1 d . . .
P3 P 0.50493(18) 0.62533(8) 0.30677(10) 0.0456(4) Uani 1 1 d . . .
S4 S 0.27924(18) 0.54169(7) 0.06505(9) 0.0463(4) Uani 1 1 d . . .
Fe Fe 0.59453(9) 0.75581(4) 0.24064(5) 0.0451(2) Uani 1 1 d . . .
Pt Pt 0.40658(3) 0.586669(11) 0.180440(14) 0.03912(9) Uani 1 1 d . . .
F41 F 0.0944(6) 0.7393(3) 0.6031(4) 0.143(2) Uani 1 1 d . . .
F42 F -0.1113(6) 0.7117(3) 0.5541(3) 0.145(2) Uani 1 1 d . . .
F43 F -0.0840(8) 0.6364(3) 0.6377(3) 0.157(3) Uani 1 1 d . . .
F44 F 0.1255(8) 0.6670(4) 0.6905(4) 0.203(4) Uani 1 1 d . . .
F45 F 0.0485(7) 0.6480(2) 0.5600(4) 0.153(3) Uani 1 1 d . . .
F46 F -0.0410(6) 0.7264(3) 0.6826(3) 0.147(3) Uani 1 1 d . . .
P4 P 0.0079(2) 0.68679(11) 0.62234(13) 0.0667(6) 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 C1B 1.418(7) . ?
C1A C1E 1.426(8) . ?
C1A P2 1.794(6) . ?
C1A Fe 2.014(6) . ?
C1B C1C 1.417(9) . ?
C1B Fe 2.016(6) . ?
C1C C1D 1.400(9) . ?
C1C Fe 2.052(7) . ?
C1D C1E 1.417(9) . ?
C1D Fe 2.048(7) . ?
C1E Fe 2.042(6) . ?
C1F C1J 1.431(8) . ?
C1F C1G 1.442(8) . ?
C1F P3 1.798(6) . ?
C1F Fe 2.020(6) . ?
C1G C1H 1.413(9) . ?
C1G Fe 2.030(7) . ?
C1H C1I 1.417(9) . ?
C1H Fe 2.058(7) . ?
C1I C1J 1.422(9) . ?
C1I Fe 2.079(6) . ?
C1J Fe 2.039(7) . ?
C2A C2F 1.391(9) . ?
C2A C2B 1.392(8) . ?
C2A P2 1.821(6) . ?
C2B C2C 1.377(9) . ?
C2C C2D 1.366(10) . ?
C2D C2E 1.399(9) . ?
C2E C2F 1.368(9) . ?
C2G C2H 1.373(9) . ?
C2G C2L 1.394(9) . ?
C2G P2 1.808(6) . ?
C2H C2I 1.389(11) . ?
C2I C2J 1.365(13) . ?
C2J C2K 1.370(14) . ?
C2K C2L 1.381(11) . ?
C3A C3B 1.377(9) . ?
C3A C3F 1.405(8) . ?
C3A P3 1.819(7) . ?
C3B C3C 1.369(8) . ?
C3C C3D 1.362(9) . ?
C3D C3E 1.345(11) . ?
C3E C3F 1.392(10) . ?
C3G C3H 1.359(11) . ?
C3G C3L 1.370(10) . ?
C3G P3 1.820(8) . ?
C3H C3I 1.404(12) . ?
C3I C3J 1.320(12) . ?
C3J C3K 1.368(14) . ?
C3K C3L 1.381(12) . ?
C4A N4 1.363(7) . ?
C4A C4B 1.396(8) . ?
C4A S4 1.715(6) . ?
C4B C4C 1.354(9) . ?
C4C C4D 1.375(9) . ?
C4D C4E 1.349(9) . ?
C4E N4 1.355(7) . ?
N4 O4 1.342(6) . ?
O4 Pt 2.071(4) . ?
P2 Pt 2.2388(15) . ?
P3 Pt 2.3159(17) . ?
S4 Pt 2.3026(17) . ?
F41 P4 1.568(6) . ?
F42 P4 1.557(6) . ?
F43 P4 1.545(5) . ?
F44 P4 1.510(6) . ?
F45 P4 1.537(5) . ?
F46 P4 1.560(5) . ?

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
C1B C1A C1E 106.9(5) . . ?
C1B C1A P2 123.8(5) . . ?
C1E C1A P2 129.2(5) . . ?
C1B C1A Fe 69.5(3) . . ?
C1E C1A Fe 70.5(4) . . ?
P2 C1A Fe 122.0(3) . . ?
C1A C1B C1C 108.9(6) . . ?
C1A C1B Fe 69.3(4) . . ?
C1C C1B Fe 71.0(4) . . ?
C1D C1C C1B 107.6(6) . . ?
C1D C1C Fe 69.9(4) . . ?
C1B C1C Fe 68.3(4) . . ?
C1C C1D C1E 108.8(6) . . ?
C1C C1D Fe 70.2(4) . . ?
C1E C1D Fe 69.5(4) . . ?
C1A C1E C1D 107.9(6) . . ?
C1A C1E Fe 68.4(3) . . ?
C1D C1E Fe 70.0(4) . . ?
C1J C1F C1G 106.9(6) . . ?
C1J C1F P3 125.2(5) . . ?
C1G C1F P3 127.9(5) . . ?
C1J C1F Fe 70.1(4) . . ?
C1G C1F Fe 69.5(4) . . ?
P3 C1F Fe 123.2(3) . . ?
C1H C1G C1F 108.3(6) . . ?
C1H C1G Fe 70.9(4) . . ?
C1F C1G Fe 68.8(4) . . ?
C1I C1H C1G 108.2(6) . . ?
C1I C1H Fe 70.7(4) . . ?
C1G C1H Fe 68.7(4) . . ?
C1H C1I C1J 108.4(6) . . ?
C1H C1I Fe 69.2(4) . . ?
C1J C1I Fe 68.3(4) . . ?
C1I C1J C1F 108.1(6) . . ?
C1I C1J Fe 71.3(4) . . ?
C1F C1J Fe 68.6(3) . . ?
C2F C2A C2B 119.0(6) . . ?
C2F C2A P2 120.2(5) . . ?
C2B C2A P2 120.4(5) . . ?
C2C C2B C2A 119.3(7) . . ?
C2D C2C C2B 121.9(7) . . ?
C2C C2D C2E 118.9(7) . . ?
C2F C2E C2D 119.8(7) . . ?
C2E C2F C2A 121.0(7) . . ?
C2H C2G C2L 119.2(7) . . ?
C2H C2G P2 121.6(6) . . ?
C2L C2G P2 119.3(5) . . ?
C2G C2H C2I 120.7(9) . . ?
C2J C2I C2H 118.9(9) . . ?
C2I C2J C2K 121.6(9) . . ?
C2L C2K C2J 119.3(10) . . ?
C2K C2L C2G 120.1(8) . . ?
C3B C3A C3F 117.4(6) . . ?
C3B C3A P3 120.1(5) . . ?
C3F C3A P3 122.4(6) . . ?
C3A C3B C3C 121.6(6) . . ?
C3B C3C C3D 121.1(8) . . ?
C3E C3D C3C 118.5(8) . . ?
C3D C3E C3F 122.5(7) . . ?
C3E C3F C3A 118.9(8) . . ?
C3H C3G C3L 117.4(8) . . ?
C3H C3G P3 122.0(6) . . ?
C3L C3G P3 120.3(6) . . ?
C3G C3H C3I 121.3(9) . . ?
C3J C3I C3H 119.9(10) . . ?
C3I C3J C3K 120.3(10) . . ?
C3J C3K C3L 119.6(10) . . ?
C3G C3L C3K 121.2(9) . . ?
N4 C4A C4B 116.5(6) . . ?
N4 C4A S4 119.7(5) . . ?
C4B C4A S4 123.8(5) . . ?
C4C C4B C4A 121.5(6) . . ?
C4B C4C C4D 120.0(7) . . ?
C4E C4D C4C 119.0(7) . . ?
N4 C4E C4D 121.0(7) . . ?
O4 N4 C4A 121.8(5) . . ?
O4 N4 C4E 116.1(5) . . ?
C4A N4 C4E 122.0(6) . . ?
N4 O4 Pt 116.0(3) . . ?
C1A P2 C2G 107.5(3) . . ?
C1A P2 C2A 105.0(3) . . ?
C2G P2 C2A 103.9(3) . . ?
C1A P2 Pt 114.63(19) . . ?
C2G P2 Pt 113.0(2) . . ?
C2A P2 Pt 111.9(2) . . ?
C1F P3 C3A 102.8(3) . . ?
C1F P3 C3G 102.9(3) . . ?
C3A P3 C3G 108.0(3) . . ?
C1F P3 Pt 123.3(2) . . ?
C3A P3 Pt 106.6(2) . . ?
C3G P3 Pt 112.2(2) . . ?
C4A S4 Pt 97.8(2) . . ?
C1A Fe C1F 109.3(2) . . ?
C1A Fe C1B 41.2(2) . . ?
C1F Fe C1B 110.0(3) . . ?
C1A Fe C1G 109.8(3) . . ?
C1F Fe C1G 41.7(2) . . ?
C1B Fe C1G 138.6(3) . . ?
C1A Fe C1E 41.2(2) . . ?
C1F Fe C1E 138.7(3) . . ?
C1B Fe C1E 68.5(3) . . ?
C1G Fe C1E 111.0(3) . . ?
C1A Fe C1C 69.1(3) . . ?
C1F Fe C1C 138.7(3) . . ?
C1B Fe C1C 40.8(2) . . ?
C1G Fe C1C 178.9(3) . . ?
C1E Fe C1C 68.1(3) . . ?
C1A Fe C1J 138.6(3) . . ?
C1F Fe C1J 41.3(2) . . ?
C1B Fe C1J 111.3(3) . . ?
C1G Fe C1J 69.1(3) . . ?
C1E Fe C1J 179.8(3) . . ?
C1C Fe C1J 111.9(3) . . ?
C1A Fe C1D 68.9(3) . . ?
C1F Fe C1D 177.9(3) . . ?
C1B Fe C1D 68.0(3) . . ?
C1G Fe C1D 139.6(3) . . ?
C1E Fe C1D 40.5(2) . . ?
C1C Fe C1D 39.9(3) . . ?
C1J Fe C1D 139.5(3) . . ?
C1A Fe C1H 138.5(3) . . ?
C1F Fe C1H 69.1(3) . . ?
C1B Fe C1H 179.0(3) . . ?
C1G Fe C1H 40.4(2) . . ?
C1E Fe C1H 111.8(3) . . ?
C1C Fe C1H 140.2(3) . . ?
C1J Fe C1H 68.4(3) . . ?
C1D Fe C1H 112.9(3) . . ?
C1A Fe C1I 177.6(3) . . ?
C1F Fe C1I 68.6(3) . . ?
C1B Fe C1I 140.2(3) . . ?
C1G Fe C1I 67.8(3) . . ?
C1E Fe C1I 139.8(3) . . ?
C1C Fe C1I 113.2(3) . . ?
C1J Fe C1I 40.4(2) . . ?
C1D Fe C1I 113.2(3) . . ?
C1H Fe C1I 40.0(2) . . ?
O4 Pt P2 175.51(12) . . ?
O4 Pt S4 84.35(12) . . ?
P2 Pt S4 92.42(6) . . ?
O4 Pt P3 85.72(12) . . ?
P2 Pt P3 97.68(6) . . ?
S4 Pt P3 169.51(6) . . ?
F44 P4 F45 93.9(4) . . ?
F44 P4 F43 92.9(5) . . ?
F45 P4 F43 90.8(3) . . ?
F44 P4 F42 176.1(5) . . ?
F45 P4 F42 88.8(4) . . ?
F43 P4 F42 89.8(4) . . ?
F44 P4 F41 90.2(5) . . ?
F45 P4 F41 89.2(3) . . ?
F43 P4 F41 176.9(4) . . ?
F42 P4 F41 87.1(4) . . ?
F44 P4 F46 88.9(4) . . ?
F45 P4 F46 177.0(4) . . ?
F43 P4 F46 88.1(3) . . ?
F42 P4 F46 88.4(4) . . ?
F41 P4 F46 91.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.117

#===END 
