# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 880366'
#TrackingRef 'Dalton 05-12.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H54 N2 P2 Pd S2, 2(F6 P), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C59.50 H57 Cl3 F12 N2 P4 Pd S2'
_chemical_formula_weight         1428.82

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1014(4)
_cell_length_b                   14.2330(2)
_cell_length_c                   20.2200(5)
_cell_angle_alpha                79.2326(18)
_cell_angle_beta                 82.282(2)
_cell_angle_gamma                84.242(2)
_cell_volume                     3100.90(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    11432
_cell_measurement_theta_min      2.9174
_cell_measurement_theta_max      29.5237

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_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  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26381
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         29.59
_reflns_number_total             14425
_reflns_number_gt                11951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0366P)^2^+1.4124P] where P=(Fo^2^+2Fc^2^)/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         14425
_refine_ls_number_parameters     783
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.314929(15) 0.632346(11) 0.240096(8) 0.01958(5) Uani 1 1 d . . .
S1 S 0.20292(6) 0.73261(4) 0.31197(3) 0.02829(13) Uani 1 1 d . . .
C2 C 0.1487(2) 0.79430(15) 0.24127(11) 0.0228(4) Uani 1 1 d . . .
S3 S 0.19703(6) 0.74504(4) 0.17145(3) 0.03255(14) Uani 1 1 d . . .
C4 C 0.0672(2) 0.88102(15) 0.23861(11) 0.0245(5) Uani 1 1 d . . .
N5 N 0.00593(19) 0.91702(13) 0.29197(10) 0.0308(4) Uani 1 1 d . . .
C6 C -0.0638(3) 0.99744(18) 0.26828(14) 0.0428(7) Uani 1 1 d . . .
H6A H -0.1159 1.0366 0.2951 0.051 Uiso 1 1 calc R . .
C7 C -0.0455(3) 1.01141(17) 0.20011(14) 0.0387(6) Uani 1 1 d . . .
H7A H -0.0825 1.0621 0.1701 0.046 Uiso 1 1 calc R . .
N8 N 0.03571(18) 0.93986(12) 0.18201(10) 0.0271(4) Uani 1 1 d . . .
C9 C 0.0133(2) 0.88333(17) 0.36403(12) 0.0309(5) Uani 1 1 d . . .
C10 C -0.0668(2) 0.81782(19) 0.39929(13) 0.0356(6) Uani 1 1 d . . .
C11 C -0.0602(2) 0.7913(2) 0.46848(13) 0.0408(6) Uani 1 1 d . . .
H11A H -0.1123 0.7452 0.4942 0.049 Uiso 1 1 calc R . .
C12 C 0.0196(3) 0.8298(2) 0.50132(13) 0.0416(6) Uani 1 1 d . . .
C13 C 0.0971(3) 0.8952(2) 0.46299(14) 0.0413(6) Uani 1 1 d . . .
H13A H 0.1522 0.9218 0.4852 0.050 Uiso 1 1 calc R . .
C14 C 0.0975(2) 0.92309(18) 0.39357(13) 0.0364(6) Uani 1 1 d . . .
C15 C -0.1543(3) 0.7749(3) 0.36458(15) 0.0545(8) Uani 1 1 d . . .
H15A H -0.1995 0.8264 0.3363 0.082 Uiso 1 1 calc R . .
H15B H -0.2115 0.7389 0.3988 0.082 Uiso 1 1 calc R . .
H15C H -0.1086 0.7317 0.3360 0.082 Uiso 1 1 calc R . .
C16 C 0.0230(3) 0.8014(3) 0.57660(14) 0.0586(9) Uani 1 1 d . . .
H16A H 0.1066 0.8022 0.5870 0.088 Uiso 1 1 calc R . .
H16B H -0.0045 0.7368 0.5918 0.088 Uiso 1 1 calc R . .
H16C H -0.0308 0.8469 0.6000 0.088 Uiso 1 1 calc R . .
C17 C 0.1872(3) 0.9895(2) 0.35205(16) 0.0552(8) Uani 1 1 d . . .
H17A H 0.2426 0.9547 0.3214 0.083 Uiso 1 1 calc R . .
H17B H 0.2343 1.0134 0.3822 0.083 Uiso 1 1 calc R . .
H17C H 0.1432 1.0436 0.3255 0.083 Uiso 1 1 calc R . .
C18 C 0.0872(2) 0.93308(14) 0.11289(11) 0.0250(5) Uani 1 1 d . . .
C19 C 0.1998(2) 0.97002(16) 0.09018(12) 0.0305(5) Uani 1 1 d . . .
C20 C 0.2541(2) 0.95265(17) 0.02746(13) 0.0350(6) Uani 1 1 d . . .
H20A H 0.3309 0.9768 0.0101 0.042 Uiso 1 1 calc R . .
C21 C 0.2001(3) 0.90100(17) -0.01117(12) 0.0340(6) Uani 1 1 d . . .
C22 C 0.0854(2) 0.87067(16) 0.01264(12) 0.0327(5) Uani 1 1 d . . .
H22A H 0.0459 0.8387 -0.0147 0.039 Uiso 1 1 calc R . .
C23 C 0.0260(2) 0.88537(15) 0.07514(12) 0.0271(5) Uani 1 1 d . . .
C24 C 0.2618(3) 1.0220(2) 0.13283(15) 0.0453(7) Uani 1 1 d . . .
H24A H 0.2845 0.9772 0.1730 0.068 Uiso 1 1 calc R . .
H24B H 0.2060 1.0744 0.1469 0.068 Uiso 1 1 calc R . .
H24C H 0.3352 1.0482 0.1063 0.068 Uiso 1 1 calc R . .
C25 C 0.2674(3) 0.8777(2) -0.07632(13) 0.0494(7) Uani 1 1 d . . .
H25A H 0.2204 0.8357 -0.0945 0.074 Uiso 1 1 calc R . .
H25B H 0.3473 0.8450 -0.0678 0.074 Uiso 1 1 calc R . .
H25C H 0.2785 0.9371 -0.1092 0.074 Uiso 1 1 calc R . .
C26 C -0.0948(2) 0.8461(2) 0.10202(14) 0.0414(6) Uani 1 1 d . . .
H26A H -0.1088 0.7966 0.0767 0.062 Uiso 1 1 calc R . .
H26B H -0.1597 0.8980 0.0968 0.062 Uiso 1 1 calc R . .
H26C H -0.0949 0.8181 0.1501 0.062 Uiso 1 1 calc R . .
P27 P 0.39909(5) 0.56440(4) 0.14694(3) 0.01976(11) Uani 1 1 d . . .
C28 C 0.2784(2) 0.57664(14) 0.09206(10) 0.0219(4) Uani 1 1 d . . .
C29 C 0.1635(2) 0.54840(15) 0.12013(11) 0.0272(5) Uani 1 1 d . . .
H29A H 0.1497 0.5215 0.1669 0.033 Uiso 1 1 calc R . .
C30 C 0.0690(2) 0.55921(16) 0.08038(13) 0.0329(5) Uani 1 1 d . . .
H30A H -0.0088 0.5388 0.0998 0.040 Uiso 1 1 calc R . .
C31 C 0.0877(2) 0.59964(16) 0.01250(12) 0.0337(6) Uani 1 1 d . . .
H31A H 0.0226 0.6077 -0.0147 0.040 Uiso 1 1 calc R . .
C32 C 0.2012(2) 0.62825(16) -0.01557(12) 0.0322(5) Uani 1 1 d . . .
H32A H 0.2142 0.6557 -0.0623 0.039 Uiso 1 1 calc R . .
C33 C 0.2968(2) 0.61736(15) 0.02381(11) 0.0264(5) Uani 1 1 d . . .
H33A H 0.3745 0.6377 0.0041 0.032 Uiso 1 1 calc R . .
C34 C 0.4570(2) 0.43889(14) 0.15836(10) 0.0224(4) Uani 1 1 d . . .
C35 C 0.3823(2) 0.36841(15) 0.15249(11) 0.0280(5) Uani 1 1 d . . .
H35A H 0.3038 0.3861 0.1382 0.034 Uiso 1 1 calc R . .
C36 C 0.4229(3) 0.27261(16) 0.16761(12) 0.0346(6) Uani 1 1 d . . .
H36A H 0.3721 0.2246 0.1635 0.042 Uiso 1 1 calc R . .
C37 C 0.5364(2) 0.24618(16) 0.18864(12) 0.0335(6) Uani 1 1 d . . .
H37A H 0.5628 0.1802 0.2000 0.040 Uiso 1 1 calc R . .
C38 C 0.6121(2) 0.31611(16) 0.19319(12) 0.0317(5) Uani 1 1 d . . .
H38A H 0.6911 0.2980 0.2066 0.038 Uiso 1 1 calc R . .
C39 C 0.5725(2) 0.41205(15) 0.17821(11) 0.0256(5) Uani 1 1 d . . .
H39A H 0.6243 0.4598 0.1815 0.031 Uiso 1 1 calc R . .
C40 C 0.5204(2) 0.63186(15) 0.09710(10) 0.0238(5) Uani 1 1 d . . .
C41 C 0.6060(2) 0.58960(17) 0.05247(11) 0.0315(5) Uani 1 1 d . . .
H41A H 0.6039 0.5237 0.0503 0.038 Uiso 1 1 calc R . .
C42 C 0.6939(3) 0.6425(2) 0.01136(12) 0.0388(6) Uani 1 1 d . . .
H42A H 0.7530 0.6129 -0.0184 0.047 Uiso 1 1 calc R . .
C43 C 0.6954(3) 0.7388(2) 0.01367(13) 0.0450(7) Uani 1 1 d . . .
H43A H 0.7543 0.7758 -0.0155 0.054 Uiso 1 1 calc R . .
C44 C 0.6121(3) 0.78113(19) 0.05801(14) 0.0436(7) Uani 1 1 d . . .
H44A H 0.6146 0.8472 0.0597 0.052 Uiso 1 1 calc R . .
C45 C 0.5244(2) 0.72830(16) 0.10031(12) 0.0319(5) Uani 1 1 d . . .
H45A H 0.4676 0.7578 0.1312 0.038 Uiso 1 1 calc R . .
P46 P 0.42196(5) 0.54252(4) 0.32377(3) 0.02053(12) Uani 1 1 d . . .
C47 C 0.3759(2) 0.42229(15) 0.35467(11) 0.0230(4) Uani 1 1 d . . .
C48 C 0.3067(2) 0.38206(16) 0.31652(11) 0.0287(5) Uani 1 1 d . . .
H48A H 0.2806 0.4192 0.2761 0.034 Uiso 1 1 calc R . .
C49 C 0.2750(2) 0.28828(18) 0.33669(12) 0.0357(6) Uani 1 1 d . . .
H49A H 0.2296 0.2607 0.3097 0.043 Uiso 1 1 calc R . .
C50 C 0.3103(2) 0.23540(17) 0.39648(13) 0.0355(6) Uani 1 1 d . . .
H50A H 0.2891 0.1711 0.4105 0.043 Uiso 1 1 calc R . .
C51 C 0.3762(2) 0.27538(17) 0.43597(12) 0.0341(6) Uani 1 1 d . . .
H51A H 0.3980 0.2390 0.4776 0.041 Uiso 1 1 calc R . .
C52 C 0.4105(2) 0.36772(16) 0.41532(11) 0.0284(5) Uani 1 1 d . . .
H52A H 0.4576 0.3944 0.4421 0.034 Uiso 1 1 calc R . .
C53 C 0.3957(2) 0.60437(15) 0.39608(10) 0.0237(5) Uani 1 1 d . . .
C54 C 0.3074(2) 0.57783(19) 0.45013(12) 0.0344(6) Uani 1 1 d . . .
H54A H 0.2669 0.5212 0.4530 0.041 Uiso 1 1 calc R . .
C55 C 0.2784(3) 0.6346(2) 0.50022(13) 0.0436(7) Uani 1 1 d . . .
H55A H 0.2196 0.6155 0.5378 0.052 Uiso 1 1 calc R . .
C56 C 0.3341(3) 0.7178(2) 0.49559(13) 0.0402(6) Uani 1 1 d . . .
H56A H 0.3134 0.7562 0.5297 0.048 Uiso 1 1 calc R . .
C57 C 0.4196(3) 0.74529(18) 0.44168(13) 0.0362(6) Uani 1 1 d . . .
H57A H 0.4573 0.8033 0.4382 0.043 Uiso 1 1 calc R . .
C58 C 0.4513(2) 0.68859(16) 0.39212(12) 0.0310(5) Uani 1 1 d . . .
H58A H 0.5115 0.7076 0.3552 0.037 Uiso 1 1 calc R . .
C59 C 0.5854(2) 0.53528(15) 0.30063(11) 0.0248(5) Uani 1 1 d . . .
C60 C 0.6360(2) 0.61366(17) 0.25813(12) 0.0310(5) Uani 1 1 d . . .
H60A H 0.5848 0.6688 0.2427 0.037 Uiso 1 1 calc R . .
C61 C 0.7605(3) 0.6119(2) 0.23821(14) 0.0444(7) Uani 1 1 d . . .
H61A H 0.7945 0.6659 0.2096 0.053 Uiso 1 1 calc R . .
C62 C 0.8350(3) 0.5314(2) 0.26008(16) 0.0510(8) Uani 1 1 d . . .
H62A H 0.9204 0.5300 0.2464 0.061 Uiso 1 1 calc R . .
C63 C 0.7853(3) 0.4531(2) 0.30177(14) 0.0455(7) Uani 1 1 d . . .
H63A H 0.8368 0.3977 0.3164 0.055 Uiso 1 1 calc R . .
C64 C 0.6620(2) 0.45444(18) 0.32236(12) 0.0335(6) Uani 1 1 d . . .
H64A H 0.6289 0.4004 0.3514 0.040 Uiso 1 1 calc R . .
P10 P 0.56006(6) 0.92065(4) 0.23848(3) 0.03288(15) Uani 1 1 d . . .
F11 F 0.45758(16) 0.84956(12) 0.23929(9) 0.0558(5) Uani 1 1 d . . .
F12 F 0.66241(18) 0.83837(13) 0.22517(12) 0.0726(6) Uani 1 1 d . . .
F13 F 0.56246(19) 0.88666(13) 0.31785(9) 0.0653(5) Uani 1 1 d . . .
F14 F 0.45917(17) 1.00343(13) 0.25172(11) 0.0691(6) Uani 1 1 d . . .
F15 F 0.55924(19) 0.95288(14) 0.15911(9) 0.0667(6) Uani 1 1 d . . .
F16 F 0.66253(15) 0.99185(11) 0.23811(9) 0.0519(4) Uani 1 1 d . . .
P20 P 0.01223(6) 0.28230(4) 0.18905(3) 0.03107(14) Uani 1 1 d . . .
F21 F 0.10700(16) 0.19678(11) 0.21638(9) 0.0560(5) Uani 1 1 d . . .
F22 F -0.0317(2) 0.21835(12) 0.14128(10) 0.0701(6) Uani 1 1 d . . .
F23 F 0.11091(16) 0.32176(13) 0.12865(9) 0.0572(5) Uani 1 1 d . . .
F24 F 0.05683(17) 0.34758(11) 0.23531(8) 0.0522(4) Uani 1 1 d . . .
F25 F -0.08748(17) 0.24215(14) 0.24847(9) 0.0685(6) Uani 1 1 d . . .
F26 F -0.08332(15) 0.36764(11) 0.16233(8) 0.0486(4) Uani 1 1 d . . .
C70 C 0.5893(6) 0.0638(5) 0.3949(3) 0.0490(14) Uani 0.873(7) 1 d PDU A 1
H70A H 0.5564 0.0324 0.3622 0.059 Uiso 0.873(7) 1 calc PR A 1
H70B H 0.5197 0.0929 0.4222 0.059 Uiso 0.873(7) 1 calc PR A 1
Cl1 Cl 0.6809(3) 0.1535(2) 0.35089(15) 0.0573(7) Uani 0.873(7) 1 d PDU A 1
Cl2 Cl 0.67308(19) -0.02295(12) 0.44893(9) 0.0706(6) Uani 0.873(7) 1 d PDU A 1
C70' C 0.598(5) 0.063(4) 0.3830(19) 0.055(10) Uiso 0.127(7) 1 d PDU A 2
H70C H 0.6082 0.0118 0.3551 0.066 Uiso 0.127(7) 1 calc PR A 2
H70D H 0.5115 0.0886 0.3855 0.066 Uiso 0.127(7) 1 calc PR A 2
Cl1' Cl 0.6909(14) 0.1549(11) 0.3439(9) 0.025(2) Uiso 0.127(7) 1 d PDU A 2
Cl2' Cl 0.6331(13) 0.0133(13) 0.4653(6) 0.081(4) Uiso 0.127(7) 1 d PDU A 2
C80 C -0.0202(10) 0.5485(6) 0.4505(4) 0.060(3) Uiso 0.382(5) 1 d PD B -1
H80A H -0.1090 0.5566 0.4472 0.072 Uiso 0.382(5) 1 calc PR B -1
H80B H 0.0119 0.6127 0.4382 0.072 Uiso 0.382(5) 1 calc PR B -1
Cl3 Cl 0.0507(3) 0.4756(3) 0.3936(3) 0.0894(11) Uiso 0.382(5) 1 d PDU B -1
Cl4 Cl 0.0059(5) 0.4963(5) 0.5384(2) 0.1083(15) Uiso 0.382(5) 1 d PDU B -1
C80' C 0.032(3) 0.4399(13) 0.5056(7) 0.067(9) Uiso 0.118(5) 1 d PD B -2
H80C H -0.0217 0.3877 0.5246 0.080 Uiso 0.118(5) 1 calc PR B -2
H80D H 0.1140 0.4191 0.5201 0.080 Uiso 0.118(5) 1 calc PR B -2
Cl3' Cl 0.0438(7) 0.4581(5) 0.4172(5) 0.041(2) Uiso 0.118(5) 1 d PDU B -2
Cl4' Cl -0.0244(11) 0.5416(10) 0.5382(5) 0.076(3) Uiso 0.118(5) 1 d PDU B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.02367(9) 0.01807(8) 0.01615(8) -0.00357(6) -0.00334(6) 0.00481(6)
S1 0.0335(3) 0.0301(3) 0.0205(3) -0.0082(2) -0.0060(2) 0.0127(2)
C2 0.0229(12) 0.0224(10) 0.0240(11) -0.0066(8) -0.0049(9) 0.0020(9)
S3 0.0463(4) 0.0286(3) 0.0213(3) -0.0074(2) -0.0104(3) 0.0180(3)
C4 0.0250(12) 0.0222(10) 0.0276(11) -0.0086(9) -0.0057(9) 0.0035(9)
N5 0.0317(12) 0.0288(10) 0.0328(11) -0.0126(8) -0.0064(9) 0.0106(8)
C6 0.0429(17) 0.0348(14) 0.0503(17) -0.0168(12) -0.0084(13) 0.0200(12)
C7 0.0397(16) 0.0261(12) 0.0492(16) -0.0071(11) -0.0134(13) 0.0141(11)
N8 0.0275(11) 0.0212(9) 0.0322(10) -0.0051(8) -0.0072(8) 0.0053(8)
C9 0.0286(13) 0.0346(13) 0.0308(12) -0.0161(10) -0.0040(10) 0.0115(10)
C10 0.0256(13) 0.0471(15) 0.0360(14) -0.0166(11) -0.0025(11) 0.0046(11)
C11 0.0303(15) 0.0584(17) 0.0336(14) -0.0126(12) 0.0012(11) -0.0006(12)
C12 0.0319(15) 0.0616(18) 0.0325(14) -0.0193(13) -0.0030(12) 0.0104(13)
C13 0.0353(16) 0.0533(16) 0.0424(15) -0.0276(13) -0.0096(12) 0.0052(13)
C14 0.0346(15) 0.0346(13) 0.0442(15) -0.0198(11) -0.0057(12) 0.0040(11)
C15 0.0432(18) 0.081(2) 0.0435(17) -0.0145(16) -0.0068(14) -0.0185(16)
C16 0.0444(19) 0.098(3) 0.0354(16) -0.0216(16) -0.0064(14) 0.0040(17)
C17 0.063(2) 0.0516(18) 0.0584(19) -0.0206(15) -0.0075(16) -0.0191(16)
C18 0.0281(13) 0.0169(10) 0.0282(11) -0.0003(8) -0.0077(10) 0.0051(9)
C19 0.0302(14) 0.0216(11) 0.0396(13) 0.0003(10) -0.0114(11) -0.0017(10)
C20 0.0321(14) 0.0274(12) 0.0415(14) 0.0045(10) -0.0012(11) -0.0066(10)
C21 0.0432(16) 0.0266(12) 0.0283(12) 0.0042(9) -0.0038(11) -0.0012(11)
C22 0.0393(15) 0.0262(12) 0.0327(13) 0.0013(10) -0.0153(11) -0.0005(10)
C23 0.0282(13) 0.0194(10) 0.0322(12) 0.0025(9) -0.0104(10) 0.0012(9)
C24 0.0389(17) 0.0440(15) 0.0582(18) -0.0147(13) -0.0113(14) -0.0097(13)
C25 0.060(2) 0.0522(17) 0.0320(14) -0.0030(12) 0.0043(14) -0.0070(15)
C26 0.0317(15) 0.0450(15) 0.0500(16) -0.0104(13) -0.0062(12) -0.0091(12)
P27 0.0228(3) 0.0183(3) 0.0178(3) -0.0043(2) -0.0018(2) 0.0014(2)
C28 0.0266(12) 0.0181(10) 0.0217(10) -0.0060(8) -0.0051(9) 0.0020(8)
C29 0.0305(13) 0.0246(11) 0.0256(11) -0.0030(9) -0.0036(10) -0.0003(9)
C30 0.0295(14) 0.0295(12) 0.0412(14) -0.0065(10) -0.0070(11) -0.0052(10)
C31 0.0390(15) 0.0298(12) 0.0351(13) -0.0061(10) -0.0162(11) 0.0010(11)
C32 0.0425(16) 0.0293(12) 0.0250(12) -0.0016(9) -0.0114(11) 0.0001(11)
C33 0.0327(13) 0.0250(11) 0.0211(11) -0.0035(8) -0.0043(9) -0.0003(9)
C34 0.0282(12) 0.0189(10) 0.0186(10) -0.0045(8) 0.0010(9) 0.0028(9)
C35 0.0303(13) 0.0254(11) 0.0299(12) -0.0078(9) -0.0069(10) 0.0011(9)
C36 0.0443(16) 0.0215(11) 0.0393(14) -0.0084(10) -0.0040(12) -0.0046(11)
C37 0.0418(16) 0.0223(11) 0.0325(13) -0.0027(9) -0.0011(11) 0.0079(10)
C38 0.0302(14) 0.0295(12) 0.0317(13) -0.0029(10) -0.0017(10) 0.0076(10)
C39 0.0279(13) 0.0247(11) 0.0229(11) -0.0043(9) -0.0006(9) 0.0002(9)
C40 0.0252(12) 0.0269(11) 0.0192(10) -0.0035(8) -0.0019(9) -0.0036(9)
C41 0.0346(14) 0.0347(13) 0.0248(12) -0.0081(10) 0.0017(10) -0.0021(11)
C42 0.0349(15) 0.0533(16) 0.0270(13) -0.0071(11) 0.0037(11) -0.0072(12)
C43 0.0461(18) 0.0547(17) 0.0334(14) 0.0024(12) 0.0007(12) -0.0263(14)
C44 0.0512(18) 0.0330(14) 0.0485(16) -0.0048(12) -0.0030(14) -0.0205(13)
C45 0.0381(15) 0.0267(12) 0.0313(12) -0.0072(10) -0.0011(11) -0.0049(10)
P46 0.0226(3) 0.0206(3) 0.0174(3) -0.0019(2) -0.0035(2) 0.0017(2)
C47 0.0235(12) 0.0234(10) 0.0211(10) -0.0028(8) -0.0018(9) 0.0001(9)
C48 0.0317(14) 0.0329(12) 0.0214(11) -0.0025(9) -0.0058(10) -0.0029(10)
C49 0.0407(16) 0.0360(13) 0.0328(13) -0.0065(10) -0.0063(11) -0.0116(11)
C50 0.0376(15) 0.0260(12) 0.0408(14) 0.0028(10) -0.0048(12) -0.0087(11)
C51 0.0342(14) 0.0325(13) 0.0326(13) 0.0060(10) -0.0090(11) -0.0033(11)
C52 0.0283(13) 0.0286(12) 0.0281(12) -0.0004(9) -0.0097(10) -0.0017(10)
C53 0.0248(12) 0.0268(11) 0.0197(10) -0.0043(8) -0.0069(9) 0.0032(9)
C54 0.0321(14) 0.0425(14) 0.0302(13) -0.0131(11) 0.0017(11) -0.0051(11)
C55 0.0387(16) 0.0620(18) 0.0318(14) -0.0192(13) 0.0041(12) -0.0023(13)
C56 0.0437(17) 0.0509(16) 0.0321(14) -0.0236(12) -0.0133(12) 0.0100(13)
C57 0.0446(16) 0.0352(13) 0.0337(13) -0.0126(11) -0.0168(12) 0.0026(11)
C58 0.0368(15) 0.0319(12) 0.0251(12) -0.0055(9) -0.0075(10) 0.0004(10)
C59 0.0238(12) 0.0287(11) 0.0217(11) -0.0066(9) -0.0020(9) 0.0017(9)
C60 0.0323(14) 0.0301(12) 0.0295(12) -0.0059(10) 0.0004(10) -0.0016(10)
C61 0.0368(16) 0.0449(16) 0.0478(16) -0.0043(13) 0.0071(13) -0.0090(13)
C62 0.0264(15) 0.065(2) 0.0570(19) -0.0118(15) 0.0089(13) 0.0028(14)
C63 0.0338(16) 0.0519(17) 0.0434(16) -0.0042(13) 0.0008(13) 0.0164(13)
C64 0.0306(14) 0.0367(13) 0.0282(12) 0.0004(10) -0.0011(10) 0.0077(11)
P10 0.0290(4) 0.0280(3) 0.0415(4) -0.0029(3) -0.0044(3) -0.0074(3)
F11 0.0540(11) 0.0522(10) 0.0661(11) -0.0100(8) -0.0048(9) -0.0306(9)
F12 0.0550(13) 0.0528(11) 0.1109(17) -0.0279(11) -0.0064(12) 0.0126(9)
F13 0.0886(15) 0.0644(12) 0.0446(10) 0.0047(8) -0.0124(10) -0.0351(11)
F14 0.0457(11) 0.0514(10) 0.1139(17) -0.0295(11) -0.0099(11) 0.0077(8)
F15 0.0836(15) 0.0750(13) 0.0436(10) 0.0044(9) -0.0132(10) -0.0370(11)
F16 0.0441(10) 0.0502(9) 0.0646(11) -0.0047(8) -0.0098(8) -0.0240(8)
P20 0.0281(3) 0.0313(3) 0.0340(3) -0.0029(3) -0.0063(3) -0.0045(3)
F21 0.0514(11) 0.0424(9) 0.0750(12) -0.0126(8) -0.0224(9) 0.0162(8)
F22 0.1042(17) 0.0447(10) 0.0743(13) -0.0099(9) -0.0447(12) -0.0240(10)
F23 0.0487(11) 0.0647(11) 0.0542(10) -0.0104(9) 0.0155(9) -0.0137(9)
F24 0.0642(12) 0.0480(9) 0.0527(10) -0.0227(8) -0.0258(9) 0.0072(8)
F25 0.0449(11) 0.0755(13) 0.0657(12) 0.0274(10) 0.0084(9) -0.0064(9)
F26 0.0410(10) 0.0457(9) 0.0542(10) 0.0082(7) -0.0154(8) 0.0006(7)
C70 0.046(3) 0.049(2) 0.053(3) -0.013(2) -0.006(2) 0.0021(16)
Cl1 0.0780(14) 0.0499(7) 0.0451(11) -0.0143(6) -0.0007(8) -0.0072(6)
Cl2 0.0919(11) 0.0501(8) 0.0691(9) 0.0016(6) -0.0297(7) 0.0026(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P46 2.3099(6) . ?
Pd P27 2.3202(5) . ?
Pd S3 2.3340(6) . ?
Pd S1 2.3724(6) . ?
S1 C2 1.683(2) . ?
C2 C4 1.452(3) . ?
C2 S3 1.692(2) . ?
C4 N8 1.350(3) . ?
C4 N5 1.352(3) . ?
N5 C6 1.362(3) . ?
N5 C9 1.457(3) . ?
C6 C7 1.346(4) . ?
C7 N8 1.360(3) . ?
N8 C18 1.454(3) . ?
C9 C10 1.384(4) . ?
C9 C14 1.390(3) . ?
C10 C11 1.389(4) . ?
C10 C15 1.507(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.385(4) . ?
C12 C16 1.505(4) . ?
C13 C14 1.385(4) . ?
C14 C17 1.503(4) . ?
C18 C23 1.390(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.384(3) . ?
C19 C24 1.505(3) . ?
C20 C21 1.392(4) . ?
C21 C22 1.381(4) . ?
C21 C25 1.501(4) . ?
C22 C23 1.387(3) . ?
C23 C26 1.499(3) . ?
P27 C40 1.812(2) . ?
P27 C34 1.820(2) . ?
P27 C28 1.827(2) . ?
C28 C33 1.390(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.385(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.379(4) . ?
C32 C33 1.390(3) . ?
C34 C39 1.391(3) . ?
C34 C35 1.395(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.378(4) . ?
C37 C38 1.389(4) . ?
C38 C39 1.382(3) . ?
C40 C41 1.392(3) . ?
C40 C45 1.392(3) . ?
C41 C42 1.381(3) . ?
C42 C43 1.381(4) . ?
C43 C44 1.375(4) . ?
C44 C45 1.388(3) . ?
P46 C47 1.808(2) . ?
P46 C59 1.810(2) . ?
P46 C53 1.820(2) . ?
C47 C48 1.388(3) . ?
C47 C52 1.402(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.382(3) . ?
C50 C51 1.381(3) . ?
C51 C52 1.378(3) . ?
C53 C58 1.387(3) . ?
C53 C54 1.389(3) . ?
C54 C55 1.396(3) . ?
C55 C56 1.371(4) . ?
C56 C57 1.372(4) . ?
C57 C58 1.389(3) . ?
C59 C60 1.391(3) . ?
C59 C64 1.398(3) . ?
C60 C61 1.386(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.376(4) . ?
P10 F14 1.5770(18) . ?
P10 F12 1.5822(19) . ?
P10 F15 1.5855(18) . ?
P10 F13 1.5904(18) . ?
P10 F11 1.5931(16) . ?
P10 F16 1.5961(16) . ?
P20 F25 1.5837(17) . ?
P20 F23 1.5859(17) . ?
P20 F24 1.5889(16) . ?
P20 F21 1.5942(17) . ?
P20 F26 1.5946(16) . ?
P20 F22 1.5946(17) . ?
C70 Cl1 1.745(4) . ?
C70 Cl2 1.767(6) . ?
C70' Cl1' 1.752(17) . ?
C70' Cl2' 1.760(17) . ?
C80 Cl3 1.748(7) . ?
C80 Cl4 1.843(8) . ?
C80' Cl4' 1.728(10) . ?
C80' Cl3' 1.747(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
P46 Pd P27 100.97(2) . . ?
P46 Pd S3 168.11(2) . . ?
P27 Pd S3 90.41(2) . . ?
P46 Pd S1 94.820(19) . . ?
P27 Pd S1 164.07(2) . . ?
S3 Pd S1 73.71(2) . . ?
C2 S1 Pd 85.79(7) . . ?
C4 C2 S1 124.67(16) . . ?
C4 C2 S3 121.83(16) . . ?
S1 C2 S3 113.50(12) . . ?
C2 S3 Pd 86.84(7) . . ?
N8 C4 N5 106.88(18) . . ?
N8 C4 C2 126.3(2) . . ?
N5 C4 C2 126.8(2) . . ?
C4 N5 C6 108.8(2) . . ?
C4 N5 C9 128.61(19) . . ?
C6 N5 C9 122.5(2) . . ?
C7 C6 N5 107.7(2) . . ?
C6 C7 N8 107.6(2) . . ?
C4 N8 C7 109.01(19) . . ?
C4 N8 C18 125.86(18) . . ?
C7 N8 C18 124.95(19) . . ?
C10 C9 C14 124.2(2) . . ?
C10 C9 N5 118.6(2) . . ?
C14 C9 N5 117.2(2) . . ?
C9 C10 C11 116.5(2) . . ?
C9 C10 C15 122.1(2) . . ?
C11 C10 C15 121.4(3) . . ?
C12 C11 C10 122.3(3) . . ?
C11 C12 C13 118.2(2) . . ?
C11 C12 C16 121.2(3) . . ?
C13 C12 C16 120.5(3) . . ?
C12 C13 C14 122.5(2) . . ?
C13 C14 C9 116.3(2) . . ?
C13 C14 C17 121.9(2) . . ?
C9 C14 C17 121.8(2) . . ?
C23 C18 C19 123.9(2) . . ?
C23 C18 N8 118.8(2) . . ?
C19 C18 N8 117.2(2) . . ?
C20 C19 C18 116.3(2) . . ?
C20 C19 C24 121.8(2) . . ?
C18 C19 C24 121.9(2) . . ?
C19 C20 C21 122.3(2) . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 C25 121.5(2) . . ?
C20 C21 C25 120.1(2) . . ?
C21 C22 C23 122.1(2) . . ?
C22 C23 C18 116.7(2) . . ?
C22 C23 C26 121.2(2) . . ?
C18 C23 C26 122.0(2) . . ?
C40 P27 C34 106.37(10) . . ?
C40 P27 C28 105.34(10) . . ?
C34 P27 C28 106.36(10) . . ?
C40 P27 Pd 111.84(7) . . ?
C34 P27 Pd 120.08(7) . . ?
C28 P27 Pd 105.82(7) . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 P27 121.79(18) . . ?
C29 C28 P27 118.98(16) . . ?
C30 C29 C28 120.5(2) . . ?
C31 C30 C29 120.2(2) . . ?
C32 C31 C30 119.6(2) . . ?
C31 C32 C33 120.7(2) . . ?
C28 C33 C32 119.9(2) . . ?
C39 C34 C35 119.6(2) . . ?
C39 C34 P27 120.08(16) . . ?
C35 C34 P27 120.16(18) . . ?
C36 C35 C34 119.7(2) . . ?
C37 C36 C35 120.6(2) . . ?
C36 C37 C38 119.9(2) . . ?
C39 C38 C37 120.0(2) . . ?
C38 C39 C34 120.2(2) . . ?
C41 C40 C45 119.4(2) . . ?
C41 C40 P27 120.53(17) . . ?
C45 C40 P27 120.00(18) . . ?
C42 C41 C40 120.6(2) . . ?
C41 C42 C43 119.6(3) . . ?
C44 C43 C42 120.3(2) . . ?
C43 C44 C45 120.6(2) . . ?
C44 C45 C40 119.5(2) . . ?
C47 P46 C59 108.30(10) . . ?
C47 P46 C53 106.38(10) . . ?
C59 P46 C53 105.33(10) . . ?
C47 P46 Pd 115.42(7) . . ?
C59 P46 Pd 113.52(7) . . ?
C53 P46 Pd 107.16(7) . . ?
C48 C47 C52 119.0(2) . . ?
C48 C47 P46 119.08(16) . . ?
C52 C47 P46 121.87(17) . . ?
C49 C48 C47 120.8(2) . . ?
C50 C49 C48 119.4(2) . . ?
C51 C50 C49 120.5(2) . . ?
C52 C51 C50 120.4(2) . . ?
C51 C52 C47 119.9(2) . . ?
C58 C53 C54 119.0(2) . . ?
C58 C53 P46 118.80(17) . . ?
C54 C53 P46 121.39(17) . . ?
C53 C54 C55 119.8(2) . . ?
C56 C55 C54 120.5(3) . . ?
C55 C56 C57 120.0(2) . . ?
C56 C57 C58 120.2(2) . . ?
C53 C58 C57 120.5(2) . . ?
C60 C59 C64 119.0(2) . . ?
C60 C59 P46 117.88(17) . . ?
C64 C59 P46 123.15(18) . . ?
C61 C60 C59 120.5(2) . . ?
C62 C61 C60 119.9(3) . . ?
C63 C62 C61 120.0(3) . . ?
C64 C63 C62 120.6(3) . . ?
C63 C64 C59 120.1(2) . . ?
F14 P10 F12 179.37(11) . . ?
F14 P10 F15 90.48(12) . . ?
F12 P10 F15 89.52(12) . . ?
F14 P10 F13 90.55(12) . . ?
F12 P10 F13 89.46(12) . . ?
F15 P10 F13 178.96(13) . . ?
F14 P10 F11 90.57(10) . . ?
F12 P10 F11 90.07(11) . . ?
F15 P10 F11 89.58(10) . . ?
F13 P10 F11 90.27(10) . . ?
F14 P10 F16 89.33(10) . . ?
F12 P10 F16 90.04(10) . . ?
F15 P10 F16 90.72(9) . . ?
F13 P10 F16 89.42(9) . . ?
F11 P10 F16 179.68(10) . . ?
F25 P20 F23 178.99(12) . . ?
F25 P20 F24 90.86(11) . . ?
F23 P20 F24 90.13(10) . . ?
F25 P20 F21 89.43(10) . . ?
F23 P20 F21 90.82(10) . . ?
F24 P20 F21 90.08(9) . . ?
F25 P20 F26 90.08(10) . . ?
F23 P20 F26 89.67(10) . . ?
F24 P20 F26 89.80(9) . . ?
F21 P20 F26 179.50(11) . . ?
F25 P20 F22 90.18(12) . . ?
F23 P20 F22 88.83(11) . . ?
F24 P20 F22 178.82(10) . . ?
F21 P20 F22 90.50(10) . . ?
F26 P20 F22 89.64(10) . . ?
Cl1 C70 Cl2 111.0(3) . . ?
Cl1' C70' Cl2' 112.1(15) . . ?
Cl3 C80 Cl4 111.4(5) . . ?
Cl4' C80' Cl3' 112.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.828
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.070


data_5
_database_code_depnum_ccdc_archive 'CCDC 880367'
#TrackingRef 'Dalton 05-12.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H52 Fe N2 P2 Pd S2, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C57 H54 Cl2 F12 Fe N2 P4 Pd S2'
_chemical_formula_weight         1416.17

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   10.6623(3)
_cell_length_b                   20.1267(5)
_cell_length_c                   27.4186(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.124(2)
_cell_angle_gamma                90.00
_cell_volume                     5850.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    10246
_cell_measurement_theta_min      3.0980
_cell_measurement_theta_max      29.5205

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_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  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28217
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         29.59
_reflns_number_total             13549
_reflns_number_gt                10406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0348P)^2^+1.7665P] where P=(Fo^2^+2Fc^2^)/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         13549
_refine_ls_number_parameters     736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.599566(18) 0.264461(10) 0.590224(6) 0.01803(6) Uani 1 1 d . . .
Fe1 Fe 0.48078(3) 0.269530(18) 0.443354(12) 0.01855(9) Uani 1 1 d . . .
S1 S 0.75654(7) 0.31998(3) 0.64070(2) 0.02935(17) Uani 1 1 d . . .
C2 C 0.7798(2) 0.24736(13) 0.67086(9) 0.0228(6) Uani 1 1 d . . .
S3 S 0.69360(7) 0.18374(3) 0.64537(2) 0.02947(17) Uani 1 1 d . . .
C4 C 0.8692(2) 0.24095(13) 0.71484(9) 0.0222(6) Uani 1 1 d . . .
N5 N 0.9190(2) 0.29132(11) 0.74337(7) 0.0233(5) Uani 1 1 d . . .
C6 C 1.0010(3) 0.26491(16) 0.78006(9) 0.0322(7) Uani 1 1 d . . .
H6A H 1.0490 0.2891 0.8053 0.039 Uiso 1 1 calc R . .
C7 C 1.0016(3) 0.19861(15) 0.77403(9) 0.0313(7) Uani 1 1 d . . .
H7A H 1.0507 0.1676 0.7940 0.038 Uiso 1 1 calc R . .
N8 N 0.9188(2) 0.18397(11) 0.73405(7) 0.0244(5) Uani 1 1 d . . .
C9 C 0.8828(3) 0.36101(14) 0.73939(8) 0.0244(6) Uani 1 1 d . . .
C10 C 0.9514(3) 0.40372(15) 0.71274(9) 0.0297(7) Uani 1 1 d . . .
C11 C 0.9035(3) 0.46745(16) 0.70470(10) 0.0386(8) Uani 1 1 d . . .
H11A H 0.9489 0.4981 0.6869 0.046 Uiso 1 1 calc R . .
C12 C 0.7925(3) 0.48776(16) 0.72157(11) 0.0414(8) Uani 1 1 d . . .
C13 C 0.7323(3) 0.44385(17) 0.75038(11) 0.0414(8) Uani 1 1 d . . .
H13A H 0.6584 0.4583 0.7638 0.050 Uiso 1 1 calc R . .
C14 C 0.7751(3) 0.37999(15) 0.76038(9) 0.0300(7) Uani 1 1 d . . .
C15 C 1.0694(3) 0.38216(19) 0.69186(11) 0.0481(9) Uani 1 1 d . . .
H15A H 1.0801 0.4084 0.6625 0.072 Uiso 1 1 calc R . .
H15B H 1.0631 0.3350 0.6832 0.072 Uiso 1 1 calc R . .
H15C H 1.1423 0.3891 0.7163 0.072 Uiso 1 1 calc R . .
C16 C 0.7378(4) 0.55546(19) 0.70866(14) 0.0704(12) Uani 1 1 d . . .
H16A H 0.6528 0.5504 0.6916 0.106 Uiso 1 1 calc R . .
H16B H 0.7915 0.5786 0.6872 0.106 Uiso 1 1 calc R . .
H16C H 0.7337 0.5813 0.7387 0.106 Uiso 1 1 calc R . .
C17 C 0.7098(3) 0.33332(18) 0.79191(12) 0.0473(9) Uani 1 1 d . . .
H17A H 0.6344 0.3548 0.8021 0.071 Uiso 1 1 calc R . .
H17B H 0.7671 0.3216 0.8210 0.071 Uiso 1 1 calc R . .
H17C H 0.6853 0.2930 0.7733 0.071 Uiso 1 1 calc R . .
C18 C 0.8946(3) 0.11682(13) 0.71666(9) 0.0246(6) Uani 1 1 d . . .
C19 C 0.7955(3) 0.08190(14) 0.73354(9) 0.0288(6) Uani 1 1 d . . .
C20 C 0.7752(3) 0.01770(15) 0.71580(10) 0.0356(7) Uani 1 1 d . . .
H20A H 0.7082 -0.0076 0.7266 0.043 Uiso 1 1 calc R . .
C21 C 0.8494(3) -0.01049(16) 0.68284(11) 0.0381(8) Uani 1 1 d . . .
C22 C 0.9478(3) 0.02591(16) 0.66790(10) 0.0359(7) Uani 1 1 d . . .
H22A H 1.0000 0.0063 0.6459 0.043 Uiso 1 1 calc R . .
C23 C 0.9731(3) 0.09060(15) 0.68408(10) 0.0308(7) Uani 1 1 d . . .
C24 C 0.7113(3) 0.11308(17) 0.76802(11) 0.0412(8) Uani 1 1 d . . .
H24A H 0.7630 0.1300 0.7971 0.062 Uiso 1 1 calc R . .
H24B H 0.6522 0.0797 0.7780 0.062 Uiso 1 1 calc R . .
H24C H 0.6641 0.1498 0.7514 0.062 Uiso 1 1 calc R . .
C25 C 0.8223(4) -0.07947(17) 0.66321(14) 0.0572(10) Uani 1 1 d . . .
H25A H 0.7881 -0.1066 0.6884 0.086 Uiso 1 1 calc R . .
H25B H 0.9005 -0.0996 0.6544 0.086 Uiso 1 1 calc R . .
H25C H 0.7607 -0.0771 0.6341 0.086 Uiso 1 1 calc R . .
C26 C 1.0800(3) 0.13011(18) 0.66692(11) 0.0455(9) Uani 1 1 d . . .
H26A H 1.0460 0.1686 0.6480 0.068 Uiso 1 1 calc R . .
H26B H 1.1276 0.1021 0.6462 0.068 Uiso 1 1 calc R . .
H26C H 1.1360 0.1454 0.6954 0.068 Uiso 1 1 calc R . .
P27 P 0.45418(6) 0.19463(3) 0.54854(2) 0.01890(14) Uani 1 1 d . . .
C28 C 0.2879(2) 0.21240(13) 0.55017(9) 0.0223(6) Uani 1 1 d . . .
C29 C 0.1975(3) 0.17005(16) 0.52668(10) 0.0324(7) Uani 1 1 d . . .
H29A H 0.2227 0.1325 0.5092 0.039 Uiso 1 1 calc R . .
C30 C 0.0711(3) 0.18289(19) 0.52894(11) 0.0437(8) Uani 1 1 d . . .
H30A H 0.0095 0.1543 0.5125 0.052 Uiso 1 1 calc R . .
C31 C 0.0334(3) 0.23650(19) 0.55462(12) 0.0444(9) Uani 1 1 d . . .
H31A H -0.0539 0.2450 0.5558 0.053 Uiso 1 1 calc R . .
C32 C 0.1221(3) 0.27794(17) 0.57860(11) 0.0417(8) Uani 1 1 d . . .
H32A H 0.0959 0.3151 0.5963 0.050 Uiso 1 1 calc R . .
C33 C 0.2500(3) 0.26583(15) 0.57707(10) 0.0304(6) Uani 1 1 d . . .
H33A H 0.3111 0.2939 0.5943 0.037 Uiso 1 1 calc R . .
C34 C 0.4675(2) 0.11212(13) 0.57597(9) 0.0216(6) Uani 1 1 d . . .
C35 C 0.4252(3) 0.10424(15) 0.62198(10) 0.0319(7) Uani 1 1 d . . .
H35A H 0.3881 0.1407 0.6371 0.038 Uiso 1 1 calc R . .
C36 C 0.4371(3) 0.04370(16) 0.64562(11) 0.0409(8) Uani 1 1 d . . .
H36A H 0.4084 0.0386 0.6770 0.049 Uiso 1 1 calc R . .
C37 C 0.4902(3) -0.00906(16) 0.62375(12) 0.0441(8) Uani 1 1 d . . .
H37A H 0.4977 -0.0509 0.6399 0.053 Uiso 1 1 calc R . .
C38 C 0.5326(3) -0.00147(16) 0.57867(11) 0.0464(9) Uani 1 1 d . . .
H38A H 0.5693 -0.0381 0.5636 0.056 Uiso 1 1 calc R . .
C39 C 0.5224(3) 0.05911(15) 0.55487(10) 0.0340(7) Uani 1 1 d . . .
H39A H 0.5534 0.0641 0.5239 0.041 Uiso 1 1 calc R . .
C40 C 0.4848(2) 0.18732(13) 0.48573(8) 0.0207(5) Uani 1 1 d . . .
C41 C 0.6064(3) 0.19901(13) 0.47022(9) 0.0254(6) Uani 1 1 d . . .
H41A H 0.6820 0.2064 0.4912 0.030 Uiso 1 1 calc R . .
C42 C 0.5952(3) 0.19773(15) 0.41818(9) 0.0323(7) Uani 1 1 d . . .
H42A H 0.6620 0.2039 0.3983 0.039 Uiso 1 1 calc R . .
C43 C 0.4683(3) 0.18571(14) 0.40115(9) 0.0321(7) Uani 1 1 d . . .
H43A H 0.4350 0.1826 0.3677 0.038 Uiso 1 1 calc R . .
C44 C 0.3977(3) 0.17894(13) 0.44181(9) 0.0276(6) Uani 1 1 d . . .
H44A H 0.3098 0.1705 0.4405 0.033 Uiso 1 1 calc R . .
C45 C 0.4886(2) 0.35538(12) 0.48291(8) 0.0188(5) Uani 1 1 d . . .
C46 C 0.3608(2) 0.33990(13) 0.46416(9) 0.0224(6) Uani 1 1 d . . .
H46A H 0.2926 0.3323 0.4831 0.027 Uiso 1 1 calc R . .
C47 C 0.3553(3) 0.33802(14) 0.41224(9) 0.0269(6) Uani 1 1 d . . .
H47A H 0.2821 0.3291 0.3903 0.032 Uiso 1 1 calc R . .
C48 C 0.4766(3) 0.35160(14) 0.39872(9) 0.0284(6) Uani 1 1 d . . .
H48A H 0.4988 0.3534 0.3661 0.034 Uiso 1 1 calc R . .
C49 C 0.5598(3) 0.36218(13) 0.44189(8) 0.0241(6) Uani 1 1 d . . .
H49A H 0.6473 0.3720 0.4433 0.029 Uiso 1 1 calc R . .
P50 P 0.54864(6) 0.35981(3) 0.54678(2) 0.01711(14) Uani 1 1 d . . .
C51 C 0.4390(2) 0.40976(13) 0.57696(8) 0.0189(5) Uani 1 1 d . . .
C52 C 0.3563(2) 0.45328(13) 0.55080(9) 0.0240(6) Uani 1 1 d . . .
H52A H 0.3543 0.4559 0.5161 0.029 Uiso 1 1 calc R . .
C53 C 0.2768(3) 0.49288(14) 0.57492(10) 0.0308(6) Uani 1 1 d . . .
H53A H 0.2207 0.5227 0.5568 0.037 Uiso 1 1 calc R . .
C54 C 0.2789(3) 0.48921(15) 0.62507(11) 0.0342(7) Uani 1 1 d . . .
H54A H 0.2241 0.5164 0.6416 0.041 Uiso 1 1 calc R . .
C55 C 0.3607(3) 0.44587(16) 0.65147(10) 0.0363(7) Uani 1 1 d . . .
H55A H 0.3622 0.4437 0.6861 0.044 Uiso 1 1 calc R . .
C56 C 0.4403(3) 0.40579(14) 0.62786(9) 0.0264(6) Uani 1 1 d . . .
H56A H 0.4956 0.3757 0.6461 0.032 Uiso 1 1 calc R . .
C57 C 0.6907(2) 0.41021(12) 0.54923(8) 0.0182(5) Uani 1 1 d . . .
C58 C 0.6964(2) 0.47289(13) 0.57089(9) 0.0224(6) Uani 1 1 d . . .
H58A H 0.6237 0.4913 0.5830 0.027 Uiso 1 1 calc R . .
C59 C 0.8088(3) 0.50839(14) 0.57468(9) 0.0290(6) Uani 1 1 d . . .
H59A H 0.8128 0.5513 0.5892 0.035 Uiso 1 1 calc R . .
C60 C 0.9148(3) 0.48151(15) 0.55738(9) 0.0300(6) Uani 1 1 d . . .
H60A H 0.9914 0.5060 0.5602 0.036 Uiso 1 1 calc R . .
C61 C 0.9099(3) 0.41954(15) 0.53615(9) 0.0290(6) Uani 1 1 d . . .
H61A H 0.9829 0.4014 0.5241 0.035 Uiso 1 1 calc R . .
C62 C 0.7990(2) 0.38366(14) 0.53237(9) 0.0241(6) Uani 1 1 d . . .
H62A H 0.7964 0.3406 0.5182 0.029 Uiso 1 1 calc R . .
P10 P 0.95803(7) 0.30821(4) 0.41118(3) 0.03088(18) Uani 1 1 d . . .
F11 F 0.87658(19) 0.37164(10) 0.42170(7) 0.0550(5) Uani 1 1 d . . .
F12 F 0.88233(18) 0.26607(10) 0.44729(6) 0.0500(5) Uani 1 1 d . . .
F13 F 1.05899(16) 0.32797(11) 0.45562(6) 0.0541(6) Uani 1 1 d . . .
F14 F 1.03404(19) 0.35152(12) 0.37489(6) 0.0631(6) Uani 1 1 d . . .
F15 F 0.85669(17) 0.28928(11) 0.36639(6) 0.0512(5) Uani 1 1 d . . .
F16 F 1.0393(2) 0.24549(12) 0.39968(9) 0.0757(7) Uani 1 1 d . . .
P20 P 0.37920(8) 0.24993(5) 0.74502(3) 0.0420(2) Uani 1 1 d . . .
F21 F 0.4836(2) 0.26858(12) 0.71096(8) 0.0770(7) Uani 1 1 d . . .
F22 F 0.2721(3) 0.26607(16) 0.70281(12) 0.1218(12) Uani 1 1 d . . .
F23 F 0.3770(2) 0.32384(12) 0.76394(9) 0.0882(8) Uani 1 1 d . . .
F24 F 0.48506(19) 0.23282(11) 0.78802(7) 0.0570(6) Uani 1 1 d . . .
F25 F 0.3812(2) 0.17513(12) 0.72617(8) 0.0732(7) Uani 1 1 d . . .
F26 F 0.2771(2) 0.22878(17) 0.78061(11) 0.1105(11) Uani 1 1 d . . .
C70 C 0.8269(5) 0.0115(3) 0.45142(16) 0.0887(15) Uani 1 1 d . . .
H70A H 0.7414 -0.0018 0.4371 0.106 Uiso 1 1 calc R . .
H70B H 0.8861 -0.0242 0.4443 0.106 Uiso 1 1 calc R . .
Cl1 Cl 0.86933(13) 0.08438(7) 0.42314(5) 0.0921(4) Uani 1 1 d . . .
Cl2 Cl 0.82751(12) 0.01863(8) 0.51388(5) 0.0940(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.02215(11) 0.01399(10) 0.01681(9) 0.00146(7) -0.00318(7) -0.00037(8)
Fe1 0.0231(2) 0.01630(19) 0.01598(17) -0.00049(14) 0.00065(13) -0.00064(16)
S1 0.0366(4) 0.0199(3) 0.0276(3) 0.0052(3) -0.0146(3) -0.0064(3)
C2 0.0247(14) 0.0203(14) 0.0226(13) 0.0006(10) -0.0010(10) -0.0017(11)
S3 0.0367(4) 0.0189(3) 0.0291(3) 0.0052(3) -0.0134(3) -0.0028(3)
C4 0.0230(14) 0.0232(14) 0.0199(12) 0.0039(11) -0.0005(10) -0.0009(12)
N5 0.0235(12) 0.0272(12) 0.0185(10) 0.0004(9) -0.0010(8) -0.0031(10)
C6 0.0330(17) 0.0405(18) 0.0204(13) 0.0018(13) -0.0097(11) 0.0002(15)
C7 0.0321(17) 0.0363(18) 0.0233(14) 0.0043(12) -0.0079(11) 0.0025(14)
N8 0.0271(13) 0.0260(12) 0.0195(11) 0.0038(9) -0.0007(9) 0.0015(10)
C9 0.0309(16) 0.0239(14) 0.0170(12) -0.0021(11) -0.0041(10) -0.0034(12)
C10 0.0349(17) 0.0320(16) 0.0209(13) -0.0010(12) -0.0034(11) -0.0087(14)
C11 0.055(2) 0.0297(17) 0.0288(15) 0.0011(13) -0.0047(14) -0.0156(16)
C12 0.062(2) 0.0283(17) 0.0310(16) -0.0076(13) -0.0064(15) -0.0016(17)
C13 0.047(2) 0.043(2) 0.0348(17) -0.0117(15) 0.0057(14) 0.0086(17)
C14 0.0307(16) 0.0344(17) 0.0244(14) -0.0040(12) 0.0010(11) -0.0015(14)
C15 0.046(2) 0.058(2) 0.0421(18) 0.0061(17) 0.0138(15) -0.0110(19)
C16 0.107(4) 0.035(2) 0.067(3) 0.0023(19) 0.000(2) 0.014(2)
C17 0.043(2) 0.055(2) 0.0478(19) 0.0039(17) 0.0212(15) -0.0033(18)
C18 0.0302(16) 0.0217(14) 0.0203(13) 0.0061(11) -0.0055(11) 0.0020(12)
C19 0.0291(16) 0.0285(16) 0.0274(14) 0.0115(12) -0.0030(11) 0.0036(13)
C20 0.0379(18) 0.0292(17) 0.0383(16) 0.0157(13) -0.0030(13) -0.0027(15)
C21 0.0430(19) 0.0285(17) 0.0399(17) 0.0040(14) -0.0090(14) 0.0062(15)
C22 0.0388(19) 0.0339(18) 0.0343(16) -0.0031(13) 0.0011(13) 0.0078(15)
C23 0.0309(16) 0.0336(17) 0.0266(14) 0.0054(12) -0.0027(11) 0.0040(14)
C24 0.0403(19) 0.044(2) 0.0416(17) 0.0097(15) 0.0136(14) -0.0006(16)
C25 0.067(3) 0.033(2) 0.069(2) -0.0032(18) -0.0075(19) 0.0023(19)
C26 0.043(2) 0.057(2) 0.0397(17) -0.0028(16) 0.0154(14) -0.0063(18)
P27 0.0229(4) 0.0144(3) 0.0189(3) 0.0006(3) 0.0000(2) -0.0015(3)
C28 0.0229(14) 0.0212(14) 0.0228(13) 0.0072(11) 0.0034(10) 0.0003(12)
C29 0.0289(16) 0.0356(18) 0.0319(15) -0.0038(13) 0.0003(12) -0.0037(14)
C30 0.0280(18) 0.059(2) 0.0425(18) 0.0047(17) -0.0046(13) -0.0036(17)
C31 0.0270(17) 0.062(2) 0.0451(18) 0.0168(17) 0.0075(14) 0.0100(18)
C32 0.047(2) 0.040(2) 0.0415(17) 0.0076(15) 0.0200(15) 0.0165(17)
C33 0.0365(17) 0.0276(16) 0.0284(14) 0.0015(12) 0.0092(12) -0.0015(14)
C34 0.0227(14) 0.0180(13) 0.0232(13) 0.0014(10) -0.0018(10) -0.0028(11)
C35 0.0396(18) 0.0233(15) 0.0337(15) 0.0035(12) 0.0083(12) 0.0003(14)
C36 0.052(2) 0.0338(18) 0.0384(17) 0.0138(14) 0.0100(14) -0.0015(16)
C37 0.057(2) 0.0244(17) 0.0483(19) 0.0150(15) -0.0045(16) -0.0007(16)
C38 0.071(3) 0.0222(16) 0.0452(19) 0.0011(14) 0.0020(17) 0.0119(17)
C39 0.048(2) 0.0246(15) 0.0291(15) 0.0027(12) 0.0025(13) 0.0073(15)
C40 0.0272(15) 0.0142(12) 0.0203(12) -0.0009(10) 0.0010(10) 0.0008(11)
C41 0.0287(15) 0.0204(14) 0.0275(13) 0.0013(11) 0.0052(11) 0.0069(12)
C42 0.0431(19) 0.0272(16) 0.0284(14) -0.0014(12) 0.0123(12) 0.0103(15)
C43 0.054(2) 0.0207(15) 0.0210(13) -0.0046(11) -0.0004(12) -0.0002(14)
C44 0.0377(17) 0.0200(14) 0.0236(13) -0.0009(11) -0.0032(11) -0.0061(13)
C45 0.0245(14) 0.0150(12) 0.0169(11) 0.0001(10) 0.0013(10) 0.0000(11)
C46 0.0233(14) 0.0194(13) 0.0239(13) -0.0014(11) -0.0012(10) 0.0041(11)
C47 0.0323(16) 0.0218(14) 0.0244(13) -0.0003(11) -0.0071(11) 0.0056(12)
C48 0.0461(19) 0.0223(14) 0.0162(12) 0.0056(11) 0.0008(11) -0.0018(13)
C49 0.0310(16) 0.0205(14) 0.0206(12) 0.0028(11) 0.0016(10) -0.0060(12)
P50 0.0211(3) 0.0135(3) 0.0162(3) 0.0004(2) -0.0003(2) 0.0002(3)
C51 0.0179(13) 0.0173(13) 0.0218(12) -0.0008(10) 0.0030(10) -0.0032(11)
C52 0.0272(15) 0.0198(14) 0.0249(13) 0.0038(11) 0.0027(10) 0.0022(12)
C53 0.0242(15) 0.0224(15) 0.0460(17) -0.0004(13) 0.0046(12) 0.0002(13)
C54 0.0309(17) 0.0292(16) 0.0449(17) -0.0093(14) 0.0147(13) 0.0024(14)
C55 0.0419(19) 0.0425(19) 0.0260(14) -0.0079(13) 0.0116(12) -0.0019(16)
C56 0.0291(16) 0.0265(15) 0.0237(13) 0.0009(11) 0.0025(11) -0.0006(13)
C57 0.0215(14) 0.0176(13) 0.0148(11) 0.0017(10) -0.0012(9) -0.0005(11)
C58 0.0235(14) 0.0190(13) 0.0246(13) -0.0003(11) 0.0017(10) 0.0011(12)
C59 0.0347(17) 0.0226(15) 0.0282(14) -0.0004(12) -0.0032(12) -0.0047(13)
C60 0.0222(15) 0.0337(17) 0.0330(15) 0.0050(13) -0.0013(11) -0.0085(13)
C61 0.0200(15) 0.0385(18) 0.0290(14) 0.0007(13) 0.0044(11) 0.0020(13)
C62 0.0287(15) 0.0220(14) 0.0215(13) -0.0008(11) 0.0025(10) 0.0018(12)
P10 0.0253(4) 0.0397(5) 0.0276(4) -0.0081(3) 0.0029(3) -0.0015(4)
F11 0.0626(14) 0.0449(12) 0.0581(12) -0.0035(10) 0.0092(10) 0.0164(11)
F12 0.0505(12) 0.0548(13) 0.0443(10) 0.0089(9) 0.0040(9) -0.0128(10)
F13 0.0338(11) 0.0944(17) 0.0327(9) -0.0120(10) -0.0028(7) -0.0118(11)
F14 0.0612(14) 0.0972(18) 0.0328(10) -0.0090(10) 0.0140(9) -0.0419(13)
F15 0.0424(11) 0.0736(15) 0.0355(10) -0.0078(9) -0.0050(8) -0.0164(10)
F16 0.0658(15) 0.0761(17) 0.0852(16) -0.0292(13) 0.0083(12) 0.0318(13)
P20 0.0323(5) 0.0496(6) 0.0434(5) -0.0058(4) 0.0001(4) 0.0050(4)
F21 0.0992(19) 0.0848(18) 0.0524(13) 0.0162(12) 0.0341(12) -0.0096(15)
F22 0.108(2) 0.111(3) 0.126(2) -0.0184(19) -0.0782(19) 0.0354(19)
F23 0.096(2) 0.0575(16) 0.1066(19) -0.0278(14) -0.0118(15) 0.0263(15)
F24 0.0536(13) 0.0711(15) 0.0442(11) 0.0136(10) -0.0047(9) -0.0059(11)
F25 0.0936(18) 0.0557(15) 0.0696(14) -0.0151(12) 0.0053(12) -0.0075(14)
F26 0.0516(15) 0.157(3) 0.132(2) -0.037(2) 0.0538(16) -0.0267(18)
C70 0.087(4) 0.087(4) 0.089(3) 0.004(3) -0.006(3) -0.016(3)
Cl1 0.1077(10) 0.0796(9) 0.0897(8) -0.0001(7) 0.0137(7) 0.0279(8)
Cl2 0.0764(8) 0.1094(11) 0.0987(9) -0.0067(8) 0.0215(7) -0.0037(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P50 2.2931(6) . ?
Pd1 P27 2.3035(7) . ?
Pd1 S1 2.3391(7) . ?
Pd1 S3 2.3681(7) . ?
Fe1 C40 2.020(2) . ?
Fe1 C44 2.025(3) . ?
Fe1 C46 2.031(3) . ?
Fe1 C41 2.035(3) . ?
Fe1 C45 2.037(2) . ?
Fe1 C43 2.042(3) . ?
Fe1 C47 2.044(3) . ?
Fe1 C49 2.049(3) . ?
Fe1 C48 2.054(3) . ?
Fe1 C42 2.057(3) . ?
S1 C2 1.685(3) . ?
C2 C4 1.461(3) . ?
C2 S3 1.684(3) . ?
C4 N8 1.347(3) . ?
C4 N5 1.354(3) . ?
N5 C6 1.368(3) . ?
N5 C9 1.456(3) . ?
C6 C7 1.345(4) . ?
C7 N8 1.364(3) . ?
N8 C18 1.447(3) . ?
C9 C10 1.386(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.502(4) . ?
C11 C12 1.378(5) . ?
C12 C13 1.388(5) . ?
C12 C16 1.509(5) . ?
C13 C14 1.382(4) . ?
C14 C17 1.498(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.392(4) . ?
C19 C20 1.389(4) . ?
C19 C24 1.508(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.377(4) . ?
C21 C25 1.506(4) . ?
C22 C23 1.392(4) . ?
C23 C26 1.506(4) . ?
P27 C40 1.793(2) . ?
P27 C28 1.814(3) . ?
P27 C34 1.822(3) . ?
C28 C33 1.388(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.372(5) . ?
C31 C32 1.375(5) . ?
C32 C33 1.391(4) . ?
C34 C39 1.374(4) . ?
C34 C35 1.393(4) . ?
C35 C36 1.380(4) . ?
C36 C37 1.372(5) . ?
C37 C38 1.369(4) . ?
C38 C39 1.382(4) . ?
C40 C41 1.427(4) . ?
C40 C44 1.450(3) . ?
C41 C42 1.419(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.416(4) . ?
C45 C49 1.430(3) . ?
C45 C46 1.438(3) . ?
C45 P50 1.802(2) . ?
C46 C47 1.419(3) . ?
C47 C48 1.410(4) . ?
C48 C49 1.418(3) . ?
P50 C51 1.808(3) . ?
P50 C57 1.818(3) . ?
C51 C52 1.387(3) . ?
C51 C56 1.396(3) . ?
C52 C53 1.382(4) . ?
C53 C54 1.375(4) . ?
C54 C55 1.383(4) . ?
C55 C56 1.381(4) . ?
C57 C58 1.393(3) . ?
C57 C62 1.395(4) . ?
C58 C59 1.390(4) . ?
C59 C60 1.382(4) . ?
C60 C61 1.375(4) . ?
C61 C62 1.380(4) . ?
P10 F16 1.582(2) . ?
P10 F11 1.588(2) . ?
P10 F12 1.588(2) . ?
P10 F13 1.5882(17) . ?
P10 F15 1.5929(17) . ?
P10 F14 1.606(2) . ?
P20 F22 1.571(2) . ?
P20 F21 1.573(2) . ?
P20 F23 1.576(2) . ?
P20 F24 1.581(2) . ?
P20 F25 1.593(2) . ?
P20 F26 1.596(3) . ?
C70 Cl2 1.718(5) . ?
C70 Cl1 1.741(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
P50 Pd1 P27 98.24(2) . . ?
P50 Pd1 S1 91.28(2) . . ?
P27 Pd1 S1 170.47(2) . . ?
P50 Pd1 S3 165.13(2) . . ?
P27 Pd1 S3 96.59(2) . . ?
S1 Pd1 S3 73.89(2) . . ?
C40 Fe1 C44 42.01(9) . . ?
C40 Fe1 C46 112.65(11) . . ?
C44 Fe1 C46 110.28(12) . . ?
C40 Fe1 C41 41.20(10) . . ?
C44 Fe1 C41 69.47(11) . . ?
C46 Fe1 C41 142.64(10) . . ?
C40 Fe1 C45 113.05(9) . . ?
C44 Fe1 C45 140.13(10) . . ?
C46 Fe1 C45 41.40(10) . . ?
C41 Fe1 C45 114.27(10) . . ?
C40 Fe1 C43 69.22(10) . . ?
C44 Fe1 C43 40.75(11) . . ?
C46 Fe1 C43 136.92(12) . . ?
C41 Fe1 C43 68.26(11) . . ?
C45 Fe1 C43 177.38(10) . . ?
C40 Fe1 C47 139.97(11) . . ?
C44 Fe1 C47 109.45(11) . . ?
C46 Fe1 C47 40.77(10) . . ?
C41 Fe1 C47 176.54(10) . . ?
C45 Fe1 C47 68.76(10) . . ?
C43 Fe1 C47 108.69(11) . . ?
C40 Fe1 C49 140.67(10) . . ?
C44 Fe1 C49 177.32(10) . . ?
C46 Fe1 C49 69.11(11) . . ?
C41 Fe1 C49 112.68(11) . . ?
C45 Fe1 C49 40.96(10) . . ?
C43 Fe1 C49 137.99(11) . . ?
C47 Fe1 C49 68.30(11) . . ?
C40 Fe1 C48 178.54(10) . . ?
C44 Fe1 C48 136.88(10) . . ?
C46 Fe1 C48 68.41(11) . . ?
C41 Fe1 C48 138.46(12) . . ?
C45 Fe1 C48 68.41(10) . . ?
C43 Fe1 C48 109.32(11) . . ?
C47 Fe1 C48 40.26(11) . . ?
C49 Fe1 C48 40.44(10) . . ?
C40 Fe1 C42 68.93(11) . . ?
C44 Fe1 C42 68.55(12) . . ?
C46 Fe1 C42 176.41(10) . . ?
C41 Fe1 C42 40.59(10) . . ?
C45 Fe1 C42 141.49(11) . . ?
C43 Fe1 C42 40.08(12) . . ?
C47 Fe1 C42 135.98(10) . . ?
C49 Fe1 C42 111.89(12) . . ?
C48 Fe1 C42 109.94(11) . . ?
C2 S1 Pd1 86.25(9) . . ?
C4 C2 S3 123.7(2) . . ?
C4 C2 S1 122.1(2) . . ?
S3 C2 S1 114.25(14) . . ?
C2 S3 Pd1 85.32(9) . . ?
N8 C4 N5 107.3(2) . . ?
N8 C4 C2 126.3(2) . . ?
N5 C4 C2 126.3(2) . . ?
C4 N5 C6 108.3(2) . . ?
C4 N5 C9 126.4(2) . . ?
C6 N5 C9 125.0(2) . . ?
C7 C6 N5 107.8(2) . . ?
C6 C7 N8 107.6(2) . . ?
C4 N8 C7 108.9(2) . . ?
C4 N8 C18 128.2(2) . . ?
C7 N8 C18 122.9(2) . . ?
C10 C9 C14 123.6(3) . . ?
C10 C9 N5 119.1(2) . . ?
C14 C9 N5 117.2(2) . . ?
C9 C10 C11 116.8(3) . . ?
C9 C10 C15 122.2(3) . . ?
C11 C10 C15 121.0(3) . . ?
C12 C11 C10 122.3(3) . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C16 120.9(3) . . ?
C13 C12 C16 121.2(3) . . ?
C14 C13 C12 122.8(3) . . ?
C13 C14 C9 116.3(3) . . ?
C13 C14 C17 122.3(3) . . ?
C9 C14 C17 121.4(3) . . ?
C19 C18 C23 123.6(3) . . ?
C19 C18 N8 118.5(2) . . ?
C23 C18 N8 117.9(3) . . ?
C18 C19 C20 116.8(3) . . ?
C18 C19 C24 121.5(3) . . ?
C20 C19 C24 121.7(3) . . ?
C21 C20 C19 122.0(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C25 120.5(3) . . ?
C20 C21 C25 120.7(3) . . ?
C21 C22 C23 122.0(3) . . ?
C18 C23 C22 116.7(3) . . ?
C18 C23 C26 121.8(3) . . ?
C22 C23 C26 121.4(3) . . ?
C40 P27 C28 108.57(12) . . ?
C40 P27 C34 107.91(12) . . ?
C28 P27 C34 101.70(12) . . ?
C40 P27 Pd1 110.17(9) . . ?
C28 P27 Pd1 118.38(9) . . ?
C34 P27 Pd1 109.43(8) . . ?
C33 C28 C29 119.6(3) . . ?
C33 C28 P27 120.4(2) . . ?
C29 C28 P27 119.9(2) . . ?
C30 C29 C28 119.7(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 119.9(3) . . ?
C31 C32 C33 120.4(3) . . ?
C28 C33 C32 119.6(3) . . ?
C39 C34 C35 119.1(3) . . ?
C39 C34 P27 123.5(2) . . ?
C35 C34 P27 117.3(2) . . ?
C36 C35 C34 120.2(3) . . ?
C37 C36 C35 120.0(3) . . ?
C38 C37 C36 120.0(3) . . ?
C37 C38 C39 120.5(3) . . ?
C34 C39 C38 120.1(3) . . ?
C41 C40 C44 107.1(2) . . ?
C41 C40 P27 122.50(19) . . ?
C44 C40 P27 129.9(2) . . ?
C41 C40 Fe1 69.98(15) . . ?
C44 C40 Fe1 69.21(14) . . ?
P27 C40 Fe1 119.37(13) . . ?
C42 C41 C40 108.3(2) . . ?
C42 C41 Fe1 70.56(16) . . ?
C40 C41 Fe1 68.83(14) . . ?
C43 C42 C41 108.2(3) . . ?
C43 C42 Fe1 69.38(16) . . ?
C41 C42 Fe1 68.86(15) . . ?
C42 C43 C44 109.2(2) . . ?
C42 C43 Fe1 70.55(16) . . ?
C44 C43 Fe1 68.99(15) . . ?
C43 C44 C40 107.2(2) . . ?
C43 C44 Fe1 70.25(16) . . ?
C40 C44 Fe1 68.78(15) . . ?
C49 C45 C46 107.6(2) . . ?
C49 C45 P50 126.60(19) . . ?
C46 C45 P50 125.68(19) . . ?
C49 C45 Fe1 69.96(14) . . ?
C46 C45 Fe1 69.06(14) . . ?
P50 C45 Fe1 123.34(13) . . ?
C47 C46 C45 107.5(2) . . ?
C47 C46 Fe1 70.11(15) . . ?
C45 C46 Fe1 69.54(14) . . ?
C48 C47 C46 108.5(2) . . ?
C48 C47 Fe1 70.25(15) . . ?
C46 C47 Fe1 69.12(14) . . ?
C47 C48 C49 108.7(2) . . ?
C47 C48 Fe1 69.49(15) . . ?
C49 C48 Fe1 69.59(14) . . ?
C48 C49 C45 107.7(2) . . ?
C48 C49 Fe1 69.96(15) . . ?
C45 C49 Fe1 69.08(14) . . ?
C45 P50 C51 107.00(11) . . ?
C45 P50 C57 105.78(11) . . ?
C51 P50 C57 104.45(12) . . ?
C45 P50 Pd1 120.23(8) . . ?
C51 P50 Pd1 110.88(8) . . ?
C57 P50 Pd1 107.31(8) . . ?
C52 C51 C56 119.4(2) . . ?
C52 C51 P50 121.39(18) . . ?
C56 C51 P50 119.2(2) . . ?
C53 C52 C51 120.3(2) . . ?
C54 C53 C52 120.2(3) . . ?
C53 C54 C55 119.9(3) . . ?
C56 C55 C54 120.6(3) . . ?
C55 C56 C51 119.6(3) . . ?
C58 C57 C62 119.2(2) . . ?
C58 C57 P50 121.3(2) . . ?
C62 C57 P50 119.32(19) . . ?
C59 C58 C57 119.7(3) . . ?
C60 C59 C58 120.2(3) . . ?
C61 C60 C59 120.3(3) . . ?
C60 C61 C62 120.0(3) . . ?
C61 C62 C57 120.5(3) . . ?
F16 P10 F11 178.94(13) . . ?
F16 P10 F12 91.35(14) . . ?
F11 P10 F12 89.53(11) . . ?
F16 P10 F13 90.68(12) . . ?
F11 P10 F13 89.90(11) . . ?
F12 P10 F13 90.19(10) . . ?
F16 P10 F15 89.80(12) . . ?
F11 P10 F15 89.62(11) . . ?
F12 P10 F15 90.27(10) . . ?
F13 P10 F15 179.33(13) . . ?
F16 P10 F14 89.22(14) . . ?
F11 P10 F14 89.90(13) . . ?
F12 P10 F14 179.40(13) . . ?
F13 P10 F14 89.65(10) . . ?
F15 P10 F14 89.89(10) . . ?
F22 P20 F21 91.05(18) . . ?
F22 P20 F23 90.70(15) . . ?
F21 P20 F23 90.38(15) . . ?
F22 P20 F24 178.85(18) . . ?
F21 P20 F24 90.03(12) . . ?
F23 P20 F24 89.69(13) . . ?
F22 P20 F25 89.45(15) . . ?
F21 P20 F25 89.89(14) . . ?
F23 P20 F25 179.69(16) . . ?
F24 P20 F25 90.15(13) . . ?
F22 P20 F26 90.91(19) . . ?
F21 P20 F26 177.65(17) . . ?
F23 P20 F26 90.88(16) . . ?
F24 P20 F26 88.00(14) . . ?
F25 P20 F26 88.84(15) . . ?
Cl2 C70 Cl1 113.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.825
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.078

#===END