# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_polymorph-I
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
dichlorido-(N,N-diethyl-1-ferrocenyl-3-thiabutanamine)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H25 Cl2 Fe N Pd S, C2 H6 O'
_chemical_formula_sum            'C19 H31 Cl2 Fe N O Pd S'
_chemical_formula_weight         554.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.8670(4)
_cell_length_b                   14.7863(4)
_cell_length_c                   13.4527(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.836(5)
_cell_angle_gamma                90.00
_cell_volume                     2270.94(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      28.3690

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_min  0.72057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  
;
'Oxford Xcalibur, Sapphire3, Gemini'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33237
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         29.68
_reflns_number_total             5858
_reflns_number_gt                4792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;ORTEP3 (Farrugia, 1997,
 Mercury CSD 2.4.5 (Build RC3), CCDC, Cambridge (2011)
;
_computing_publication_material  
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'

_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)+(0.0273P)²+3.6960P] 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         5858
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.33431(2) 0.54531(2) 0.85774(2) 0.04404(10) Uani 1 1 d . . .
Fe1 Fe 0.16035(6) 0.19425(4) 1.01899(5) 0.05581(17) Uani 1 1 d . . .
S1 S 0.43962(8) 0.41798(7) 0.88829(8) 0.0464(2) Uani 1 1 d . . .
Cl1 Cl 0.49592(10) 0.61218(9) 0.82552(10) 0.0708(3) Uani 1 1 d . . .
Cl2 Cl 0.22846(11) 0.68053(8) 0.82417(11) 0.0692(3) Uani 1 1 d . . .
N1 N 0.1959(3) 0.4732(2) 0.8910(2) 0.0427(7) Uani 1 1 d . . .
C1 C 0.1469(3) 0.3221(3) 0.9581(3) 0.0447(9) Uani 1 1 d . . .
C2 C 0.1036(4) 0.3187(3) 1.0463(4) 0.0644(12) Uani 1 1 d . . .
H2 H 0.1319 0.3517 1.1068 0.077 Uiso 1 1 calc R . .
C3 C 0.0090(5) 0.2557(4) 1.0256(5) 0.0824(19) Uani 1 1 d . . .
H3 H -0.0365 0.2410 1.0698 0.099 Uiso 1 1 calc R . .
C4 C -0.0030(5) 0.2202(4) 0.9276(6) 0.0862(18) Uani 1 1 d . . .
H4 H -0.0577 0.1770 0.8951 0.103 Uiso 1 1 calc R . .
C5 C 0.0803(4) 0.2599(3) 0.8859(4) 0.0641(12) Uani 1 1 d . . .
H5 H 0.0904 0.2475 0.8211 0.077 Uiso 1 1 calc R . .
C6 C 0.3302(6) 0.1608(5) 1.0872(7) 0.102(2) Uani 1 1 d . . .
H6 H 0.3931 0.2007 1.1053 0.123 Uiso 1 1 calc R . .
C7 C 0.2575(10) 0.1350(6) 1.1496(6) 0.130(3) Uani 1 1 d . . .
H7 H 0.2632 0.1551 1.2163 0.156 Uiso 1 1 calc R . .
C8 C 0.1765(8) 0.0744(5) 1.0935(9) 0.124(3) Uani 1 1 d . . .
H8 H 0.1186 0.0459 1.1167 0.149 Uiso 1 1 calc R . .
C9 C 0.1949(7) 0.0629(4) 0.9989(7) 0.112(3) Uani 1 1 d . . .
H9 H 0.1512 0.0261 0.9463 0.134 Uiso 1 1 calc R . .
C10 C 0.2906(6) 0.1160(4) 0.9945(7) 0.096(2) Uani 1 1 d . . .
H10 H 0.3221 0.1204 0.9386 0.115 Uiso 1 1 calc R . .
C11 C 0.2424(3) 0.3830(3) 0.9443(3) 0.0466(9) Uani 1 1 d . . .
H11 H 0.2878 0.3994 1.0143 0.056 Uiso 1 1 calc R . .
C12 C 0.3275(4) 0.3381(3) 0.8964(4) 0.0549(10) Uani 1 1 d . . .
H12A H 0.2871 0.3166 0.8279 0.066 Uiso 1 1 calc R . .
H12B H 0.3629 0.2866 0.9379 0.066 Uiso 1 1 calc R . .
C13 C 0.4637(5) 0.3819(4) 0.7676(4) 0.0743(14) Uani 1 1 d . . .
H13A H 0.5002 0.3234 0.7763 0.111 Uiso 1 1 calc R . .
H13B H 0.5138 0.4246 0.7466 0.111 Uiso 1 1 calc R . .
H13C H 0.3900 0.3786 0.7157 0.111 Uiso 1 1 calc R . .
C14 C 0.1449(4) 0.5260(3) 0.9639(4) 0.0597(12) Uani 1 1 d . . .
H14A H 0.1074 0.5795 0.9280 0.072 Uiso 1 1 calc R . .
H14B H 0.0843 0.4895 0.9800 0.072 Uiso 1 1 calc R . .
C15 C 0.2287(5) 0.5553(4) 1.0635(4) 0.0761(15) Uani 1 1 d . . .
H15A H 0.2621 0.5029 1.1029 0.114 Uiso 1 1 calc R . .
H15B H 0.1877 0.5906 1.1024 0.114 Uiso 1 1 calc R . .
H15C H 0.2899 0.5910 1.0492 0.114 Uiso 1 1 calc R . .
C16 C 0.0987(4) 0.4634(3) 0.7938(4) 0.0627(12) Uani 1 1 d . . .
H16A H 0.0408 0.4230 0.8083 0.075 Uiso 1 1 calc R . .
H16B H 0.0617 0.5221 0.7778 0.075 Uiso 1 1 calc R . .
C17 C 0.1263(5) 0.4303(4) 0.7005(4) 0.0885(17) Uani 1 1 d . . .
H17A H 0.1946 0.4609 0.6923 0.133 Uiso 1 1 calc R . .
H17B H 0.0613 0.4419 0.6414 0.133 Uiso 1 1 calc R . .
H17C H 0.1411 0.3665 0.7066 0.133 Uiso 1 1 calc R . .
O1 O 0.5802(4) 0.2303(3) 0.9718(4) 0.1200(17) Uani 1 1 d . . .
H1O1 H 0.6109 0.2493 1.0329 0.180 Uiso 1 1 d R . .
C18 C 0.6481(9) 0.1619(6) 0.9491(7) 0.154(4) Uani 1 1 d . . .
H18A H 0.7283 0.1724 0.9893 0.185 Uiso 1 1 calc R . .
H18B H 0.6231 0.1056 0.9736 0.185 Uiso 1 1 calc R . .
C19 C 0.6490(9) 0.1490(7) 0.8481(8) 0.169(4) Uani 1 1 d . . .
H19A H 0.6994 0.0991 0.8443 0.253 Uiso 1 1 calc R . .
H19B H 0.6773 0.2027 0.8228 0.253 Uiso 1 1 calc R . .
H19C H 0.5710 0.1361 0.8068 0.253 Uiso 1 1 calc R . .


_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 N1 2.107(3) . ?
Pd1 S1 2.2350(10) . ?
Pd1 Cl1 2.3016(11) . ?
Pd1 Cl2 2.3387(11) . ?
Fe1 C9 2.018(5) . ?
Fe1 C8 2.020(6) . ?
Fe1 C7 2.020(7) . ?
Fe1 C2 2.027(4) . ?
Fe1 C10 2.028(5) . ?
Fe1 C4 2.029(6) . ?
Fe1 C5 2.031(5) . ?
Fe1 C6 2.035(6) . ?
Fe1 C3 2.037(5) . ?
Fe1 C1 2.049(4) . ?
S1 C12 1.804(4) . ?
S1 C13 1.804(5) . ?
N1 C16 1.496(5) . ?
N1 C14 1.504(5) . ?
N1 C11 1.543(5) . ?
C1 C5 1.413(6) . ?
C1 C2 1.416(6) . ?
C1 C11 1.498(5) . ?
C2 C3 1.428(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.376(10) . ?
C6 C7 1.411(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.493(5) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.499(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.465(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O1 C18 1.379(8) . ?
O1 H1O1 0.8500 . ?
C18 C19 1.374(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 S1 87.92(8) . . ?
N1 Pd1 Cl1 174.67(9) . . ?
S1 Pd1 Cl1 86.77(4) . . ?
N1 Pd1 Cl2 93.73(8) . . ?
S1 Pd1 Cl2 178.34(4) . . ?
Cl1 Pd1 Cl2 91.58(5) . . ?
C9 Fe1 C8 39.4(3) . . ?
C9 Fe1 C7 67.1(4) . . ?
C8 Fe1 C7 39.9(3) . . ?
C9 Fe1 C2 170.9(3) . . ?
C8 Fe1 C2 134.3(3) . . ?
C7 Fe1 C2 112.1(3) . . ?
C9 Fe1 C10 40.3(3) . . ?
C8 Fe1 C10 66.8(3) . . ?
C7 Fe1 C10 67.3(3) . . ?
C2 Fe1 C10 148.5(2) . . ?
C9 Fe1 C4 107.2(3) . . ?
C8 Fe1 C4 114.4(3) . . ?
C7 Fe1 C4 146.5(4) . . ?
C2 Fe1 C4 68.2(2) . . ?
C10 Fe1 C4 130.8(3) . . ?
C9 Fe1 C5 113.9(3) . . ?
C8 Fe1 C5 144.7(4) . . ?
C7 Fe1 C5 173.4(4) . . ?
C2 Fe1 C5 68.1(2) . . ?
C10 Fe1 C5 108.9(3) . . ?
C4 Fe1 C5 40.1(2) . . ?
C9 Fe1 C6 67.3(3) . . ?
C8 Fe1 C6 67.3(3) . . ?
C7 Fe1 C6 40.7(3) . . ?
C2 Fe1 C6 118.4(3) . . ?
C10 Fe1 C6 39.6(3) . . ?
C4 Fe1 C6 169.9(3) . . ?
C5 Fe1 C6 132.9(3) . . ?
C9 Fe1 C3 130.4(3) . . ?
C8 Fe1 C3 109.6(2) . . ?
C7 Fe1 C3 117.1(3) . . ?
C2 Fe1 C3 41.1(2) . . ?
C10 Fe1 C3 169.1(3) . . ?
C4 Fe1 C3 40.0(2) . . ?
C5 Fe1 C3 67.6(2) . . ?
C6 Fe1 C3 150.0(3) . . ?
C9 Fe1 C1 146.2(3) . . ?
C8 Fe1 C1 174.0(4) . . ?
C7 Fe1 C1 135.4(4) . . ?
C2 Fe1 C1 40.64(16) . . ?
C10 Fe1 C1 116.2(2) . . ?
C4 Fe1 C1 68.03(19) . . ?
C5 Fe1 C1 40.51(17) . . ?
C6 Fe1 C1 111.3(2) . . ?
C3 Fe1 C1 68.45(17) . . ?
C12 S1 C13 99.3(2) . . ?
C12 S1 Pd1 100.25(14) . . ?
C13 S1 Pd1 107.54(19) . . ?
C16 N1 C14 105.6(3) . . ?
C16 N1 C11 114.6(3) . . ?
C14 N1 C11 107.6(3) . . ?
C16 N1 Pd1 108.8(2) . . ?
C14 N1 Pd1 110.6(2) . . ?
C11 N1 Pd1 109.6(2) . . ?
C5 C1 C2 106.9(4) . . ?
C5 C1 C11 127.3(4) . . ?
C2 C1 C11 125.8(4) . . ?
C5 C1 Fe1 69.0(2) . . ?
C2 C1 Fe1 68.8(2) . . ?
C11 C1 Fe1 128.7(3) . . ?
C1 C2 C3 107.8(5) . . ?
C1 C2 Fe1 70.5(2) . . ?
C3 C2 Fe1 69.8(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 125.2 . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 Fe1 69.1(2) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 108.9(5) . . ?
C3 C4 Fe1 70.3(3) . . ?
C5 C4 Fe1 70.0(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 Fe1 69.9(3) . . ?
C1 C5 Fe1 70.4(3) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 107.2(7) . . ?
C10 C6 Fe1 69.9(4) . . ?
C7 C6 Fe1 69.1(4) . . ?
C10 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 107.3(8) . . ?
C8 C7 Fe1 70.0(5) . . ?
C6 C7 Fe1 70.2(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 125.1 . . ?
C9 C8 C7 109.2(7) . . ?
C9 C8 Fe1 70.3(4) . . ?
C7 C8 Fe1 70.1(4) . . ?
C9 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.0(8) . . ?
C8 C9 Fe1 70.4(4) . . ?
C10 C9 Fe1 70.2(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 125.0 . . ?
C6 C10 C9 108.3(7) . . ?
C6 C10 Fe1 70.5(3) . . ?
C9 C10 Fe1 69.4(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C1 114.3(3) . . ?
C12 C11 N1 112.4(3) . . ?
C1 C11 N1 113.0(3) . . ?
C12 C11 H11 105.4 . . ?
C1 C11 H11 105.4 . . ?
N1 C11 H11 105.4 . . ?
C11 C12 S1 109.4(3) . . ?
C11 C12 H12A 109.8 . . ?
S1 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
S1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 116.5(3) . . ?
C15 C14 H14A 108.2 . . ?
N1 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
N1 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 118.8(4) . . ?
C17 C16 H16A 107.6 . . ?
N1 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
N1 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O1 H1O1 109.5 . . ?
C19 C18 O1 118.9(8) . . ?
C19 C18 H18A 107.6 . . ?
O1 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
O1 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 S1 C12 10.01(18) . . . . ?
Cl1 Pd1 S1 C12 -170.38(16) . . . . ?
N1 Pd1 S1 C13 113.3(2) . . . . ?
Cl1 Pd1 S1 C13 -67.10(19) . . . . ?
S1 Pd1 N1 C16 -111.7(3) . . . . ?
Cl2 Pd1 N1 C16 68.1(3) . . . . ?
S1 Pd1 N1 C14 132.7(3) . . . . ?
Cl2 Pd1 N1 C14 -47.5(3) . . . . ?
S1 Pd1 N1 C11 14.3(2) . . . . ?
Cl2 Pd1 N1 C11 -165.9(2) . . . . ?
C9 Fe1 C1 C5 51.2(5) . . . . ?
C7 Fe1 C1 C5 172.3(4) . . . . ?
C2 Fe1 C1 C5 -118.8(4) . . . . ?
C10 Fe1 C1 C5 88.8(4) . . . . ?
C4 Fe1 C1 C5 -37.1(3) . . . . ?
C6 Fe1 C1 C5 132.0(4) . . . . ?
C3 Fe1 C1 C5 -80.4(3) . . . . ?
C9 Fe1 C1 C2 170.0(5) . . . . ?
C7 Fe1 C1 C2 -68.9(5) . . . . ?
C10 Fe1 C1 C2 -152.4(4) . . . . ?
C4 Fe1 C1 C2 81.7(3) . . . . ?
C5 Fe1 C1 C2 118.8(4) . . . . ?
C6 Fe1 C1 C2 -109.2(4) . . . . ?
C3 Fe1 C1 C2 38.4(3) . . . . ?
C9 Fe1 C1 C11 -70.4(6) . . . . ?
C7 Fe1 C1 C11 50.7(6) . . . . ?
C2 Fe1 C1 C11 119.6(5) . . . . ?
C10 Fe1 C1 C11 -32.8(5) . . . . ?
C4 Fe1 C1 C11 -158.8(4) . . . . ?
C5 Fe1 C1 C11 -121.6(5) . . . . ?
C6 Fe1 C1 C11 10.3(5) . . . . ?
C3 Fe1 C1 C11 158.0(4) . . . . ?
C5 C1 C2 C3 -1.3(5) . . . . ?
C11 C1 C2 C3 176.8(4) . . . . ?
Fe1 C1 C2 C3 -60.1(3) . . . . ?
C5 C1 C2 Fe1 58.8(3) . . . . ?
C11 C1 C2 Fe1 -123.2(4) . . . . ?
C8 Fe1 C2 C1 175.4(5) . . . . ?
C7 Fe1 C2 C1 135.0(4) . . . . ?
C10 Fe1 C2 C1 52.8(6) . . . . ?
C4 Fe1 C2 C1 -81.2(3) . . . . ?
C5 Fe1 C2 C1 -37.8(3) . . . . ?
C6 Fe1 C2 C1 90.3(4) . . . . ?
C3 Fe1 C2 C1 -118.5(5) . . . . ?
C8 Fe1 C2 C3 -66.1(6) . . . . ?
C7 Fe1 C2 C3 -106.5(5) . . . . ?
C10 Fe1 C2 C3 171.2(5) . . . . ?
C4 Fe1 C2 C3 37.2(3) . . . . ?
C5 Fe1 C2 C3 80.6(4) . . . . ?
C6 Fe1 C2 C3 -151.3(4) . . . . ?
C1 Fe1 C2 C3 118.5(5) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
Fe1 C2 C3 C4 -59.3(4) . . . . ?
C1 C2 C3 Fe1 60.5(3) . . . . ?
C9 Fe1 C3 C4 -65.8(5) . . . . ?
C8 Fe1 C3 C4 -104.9(5) . . . . ?
C7 Fe1 C3 C4 -147.8(5) . . . . ?
C2 Fe1 C3 C4 119.1(4) . . . . ?
C10 Fe1 C3 C4 -36.1(14) . . . . ?
C5 Fe1 C3 C4 37.2(3) . . . . ?
C6 Fe1 C3 C4 176.7(5) . . . . ?
C1 Fe1 C3 C4 81.1(3) . . . . ?
C9 Fe1 C3 C2 175.2(4) . . . . ?
C8 Fe1 C3 C2 136.0(5) . . . . ?
C7 Fe1 C3 C2 93.1(5) . . . . ?
C10 Fe1 C3 C2 -155.2(12) . . . . ?
C4 Fe1 C3 C2 -119.1(4) . . . . ?
C5 Fe1 C3 C2 -81.8(3) . . . . ?
C6 Fe1 C3 C2 57.7(6) . . . . ?
C1 Fe1 C3 C2 -38.0(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
Fe1 C3 C4 C5 -59.6(4) . . . . ?
C2 C3 C4 Fe1 58.9(3) . . . . ?
C9 Fe1 C4 C3 133.4(4) . . . . ?
C8 Fe1 C4 C3 91.8(4) . . . . ?
C7 Fe1 C4 C3 59.1(7) . . . . ?
C2 Fe1 C4 C3 -38.3(3) . . . . ?
C10 Fe1 C4 C3 171.5(3) . . . . ?
C5 Fe1 C4 C3 -119.7(5) . . . . ?
C6 Fe1 C4 C3 -170.7(14) . . . . ?
C1 Fe1 C4 C3 -82.2(3) . . . . ?
C9 Fe1 C4 C5 -106.9(4) . . . . ?
C8 Fe1 C4 C5 -148.4(4) . . . . ?
C7 Fe1 C4 C5 178.8(5) . . . . ?
C2 Fe1 C4 C5 81.5(3) . . . . ?
C10 Fe1 C4 C5 -68.8(4) . . . . ?
C6 Fe1 C4 C5 -51.0(16) . . . . ?
C3 Fe1 C4 C5 119.7(5) . . . . ?
C1 Fe1 C4 C5 37.5(3) . . . . ?
C3 C4 C5 C1 -0.1(6) . . . . ?
Fe1 C4 C5 C1 -59.9(3) . . . . ?
C3 C4 C5 Fe1 59.8(4) . . . . ?
C2 C1 C5 C4 0.9(5) . . . . ?
C11 C1 C5 C4 -177.1(4) . . . . ?
Fe1 C1 C5 C4 59.5(4) . . . . ?
C2 C1 C5 Fe1 -58.7(3) . . . . ?
C11 C1 C5 Fe1 123.3(4) . . . . ?
C9 Fe1 C5 C4 88.7(4) . . . . ?
C8 Fe1 C5 C4 55.5(6) . . . . ?
C2 Fe1 C5 C4 -81.7(4) . . . . ?
C10 Fe1 C5 C4 131.8(4) . . . . ?
C6 Fe1 C5 C4 169.2(4) . . . . ?
C3 Fe1 C5 C4 -37.1(4) . . . . ?
C1 Fe1 C5 C4 -119.7(5) . . . . ?
C9 Fe1 C5 C1 -151.7(3) . . . . ?
C8 Fe1 C5 C1 175.2(4) . . . . ?
C2 Fe1 C5 C1 38.0(3) . . . . ?
C10 Fe1 C5 C1 -108.5(3) . . . . ?
C4 Fe1 C5 C1 119.7(5) . . . . ?
C6 Fe1 C5 C1 -71.1(4) . . . . ?
C3 Fe1 C5 C1 82.5(3) . . . . ?
C9 Fe1 C6 C10 37.7(4) . . . . ?
C8 Fe1 C6 C10 80.6(5) . . . . ?
C7 Fe1 C6 C10 118.5(7) . . . . ?
C2 Fe1 C6 C10 -150.1(4) . . . . ?
C4 Fe1 C6 C10 -21.3(17) . . . . ?
C5 Fe1 C6 C10 -64.4(5) . . . . ?
C3 Fe1 C6 C10 170.7(4) . . . . ?
C1 Fe1 C6 C10 -105.7(4) . . . . ?
C9 Fe1 C6 C7 -80.7(6) . . . . ?
C8 Fe1 C6 C7 -37.9(5) . . . . ?
C2 Fe1 C6 C7 91.5(6) . . . . ?
C10 Fe1 C6 C7 -118.5(7) . . . . ?
C4 Fe1 C6 C7 -139.7(14) . . . . ?
C5 Fe1 C6 C7 177.1(5) . . . . ?
C3 Fe1 C6 C7 52.3(8) . . . . ?
C1 Fe1 C6 C7 135.8(5) . . . . ?
C10 C6 C7 C8 0.7(7) . . . . ?
Fe1 C6 C7 C8 60.5(5) . . . . ?
C10 C6 C7 Fe1 -59.8(4) . . . . ?
C9 Fe1 C7 C8 -36.6(4) . . . . ?
C2 Fe1 C7 C8 133.6(4) . . . . ?
C10 Fe1 C7 C8 -80.5(5) . . . . ?
C4 Fe1 C7 C8 50.2(8) . . . . ?
C6 Fe1 C7 C8 -117.9(7) . . . . ?
C3 Fe1 C7 C8 88.5(5) . . . . ?
C1 Fe1 C7 C8 174.6(4) . . . . ?
C9 Fe1 C7 C6 81.3(5) . . . . ?
C8 Fe1 C7 C6 117.9(7) . . . . ?
C2 Fe1 C7 C6 -108.5(5) . . . . ?
C10 Fe1 C7 C6 37.4(4) . . . . ?
C4 Fe1 C7 C6 168.1(5) . . . . ?
C3 Fe1 C7 C6 -153.6(5) . . . . ?
C1 Fe1 C7 C6 -67.5(6) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
Fe1 C7 C8 C9 59.6(5) . . . . ?
C6 C7 C8 Fe1 -60.6(4) . . . . ?
C7 Fe1 C8 C9 -120.1(7) . . . . ?
C2 Fe1 C8 C9 170.4(4) . . . . ?
C10 Fe1 C8 C9 -38.2(5) . . . . ?
C4 Fe1 C8 C9 87.7(5) . . . . ?
C5 Fe1 C8 C9 52.0(7) . . . . ?
C6 Fe1 C8 C9 -81.4(5) . . . . ?
C3 Fe1 C8 C9 130.7(5) . . . . ?
C9 Fe1 C8 C7 120.1(7) . . . . ?
C2 Fe1 C8 C7 -69.6(6) . . . . ?
C10 Fe1 C8 C7 81.8(5) . . . . ?
C4 Fe1 C8 C7 -152.2(5) . . . . ?
C5 Fe1 C8 C7 172.1(5) . . . . ?
C6 Fe1 C8 C7 38.7(5) . . . . ?
C3 Fe1 C8 C7 -109.2(5) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
Fe1 C8 C9 C10 60.4(4) . . . . ?
C7 C8 C9 Fe1 -59.5(5) . . . . ?
C7 Fe1 C9 C8 37.1(5) . . . . ?
C10 Fe1 C9 C8 118.5(8) . . . . ?
C4 Fe1 C9 C8 -107.7(6) . . . . ?
C5 Fe1 C9 C8 -150.1(5) . . . . ?
C6 Fe1 C9 C8 81.4(6) . . . . ?
C3 Fe1 C9 C8 -69.8(7) . . . . ?
C1 Fe1 C9 C8 176.3(5) . . . . ?
C8 Fe1 C9 C10 -118.5(8) . . . . ?
C7 Fe1 C9 C10 -81.5(5) . . . . ?
C4 Fe1 C9 C10 133.8(5) . . . . ?
C5 Fe1 C9 C10 91.4(5) . . . . ?
C6 Fe1 C9 C10 -37.1(5) . . . . ?
C3 Fe1 C9 C10 171.7(5) . . . . ?
C1 Fe1 C9 C10 57.8(7) . . . . ?
C7 C6 C10 C9 -0.1(7) . . . . ?
Fe1 C6 C10 C9 -59.4(4) . . . . ?
C7 C6 C10 Fe1 59.3(4) . . . . ?
C8 C9 C10 C6 -0.5(7) . . . . ?
Fe1 C9 C10 C6 60.0(4) . . . . ?
C8 C9 C10 Fe1 -60.5(5) . . . . ?
C9 Fe1 C10 C6 -119.2(7) . . . . ?
C8 Fe1 C10 C6 -81.9(5) . . . . ?
C7 Fe1 C10 C6 -38.5(5) . . . . ?
C2 Fe1 C10 C6 57.1(7) . . . . ?
C4 Fe1 C10 C6 175.2(4) . . . . ?
C5 Fe1 C10 C6 135.8(4) . . . . ?
C3 Fe1 C10 C6 -154.8(12) . . . . ?
C1 Fe1 C10 C6 92.4(4) . . . . ?
C8 Fe1 C10 C9 37.3(5) . . . . ?
C7 Fe1 C10 C9 80.8(6) . . . . ?
C2 Fe1 C10 C9 176.3(5) . . . . ?
C4 Fe1 C10 C9 -65.6(6) . . . . ?
C5 Fe1 C10 C9 -105.0(5) . . . . ?
C6 Fe1 C10 C9 119.2(7) . . . . ?
C3 Fe1 C10 C9 -35.6(15) . . . . ?
C1 Fe1 C10 C9 -148.4(5) . . . . ?
C5 C1 C11 C12 -44.6(6) . . . . ?
C2 C1 C11 C12 137.8(4) . . . . ?
Fe1 C1 C11 C12 47.4(5) . . . . ?
C5 C1 C11 N1 85.7(5) . . . . ?
C2 C1 C11 N1 -92.0(5) . . . . ?
Fe1 C1 C11 N1 177.6(3) . . . . ?
C16 N1 C11 C12 81.3(4) . . . . ?
C14 N1 C11 C12 -161.6(3) . . . . ?
Pd1 N1 C11 C12 -41.4(4) . . . . ?
C16 N1 C11 C1 -49.8(4) . . . . ?
C14 N1 C11 C1 67.2(4) . . . . ?
Pd1 N1 C11 C1 -172.5(3) . . . . ?
C1 C11 C12 S1 -178.2(3) . . . . ?
N1 C11 C12 S1 51.3(4) . . . . ?
C13 S1 C12 C11 -144.5(3) . . . . ?
Pd1 S1 C12 C11 -34.6(3) . . . . ?
C16 N1 C14 C15 -172.7(4) . . . . ?
C11 N1 C14 C15 64.5(5) . . . . ?
Pd1 N1 C14 C15 -55.2(4) . . . . ?
C14 N1 C16 C17 168.3(4) . . . . ?
C11 N1 C16 C17 -73.5(5) . . . . ?
Pd1 N1 C16 C17 49.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.911
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.078


# end of cif file
_database_code_depnum_ccdc_archive 'CCDC 1016148'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_polymorph-II
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
dichlorido-(N,N-diethyl-1-ferrocenyl-3-thiabutanamine)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H25 Cl2 Fe N Pd S'
_chemical_formula_sum            'C17 H25 Cl2 Fe N Pd S'
_chemical_formula_weight         508.59

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'
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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   13.6982(5)
_cell_length_b                   18.1868(7)
_cell_length_c                   7.6277(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1900.26(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4286
_cell_measurement_theta_min      3.7270
_cell_measurement_theta_max      27.6800

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_min  0.81091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  
;
'Oxford Xcalibur, Sapphire3, Gemini'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10081
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         29.16
_reflns_number_total             4175
_reflns_number_gt                3790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;ORTEP3 (Farrugia, 1997,
 Mercury CSD 2.4.5 (Build RC3), CCDC, Cambridge (2011)
;
_computing_publication_material  
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'

_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)+(0.0850P)²+1.9185P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(5)
_refine_ls_number_reflns         4175
_refine_ls_number_parameters     212
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.42763(4) 0.81665(3) 0.33966(8) 0.03136(15) Uani 1 1 d . . .
Fe1 Fe 0.81841(8) 0.96332(6) 0.52199(16) 0.0351(3) Uani 1 1 d . . .
Cl1 Cl 0.34206(16) 0.77505(16) 0.1003(3) 0.0579(6) Uani 1 1 d . . .
Cl2 Cl 0.28448(14) 0.82383(11) 0.5053(3) 0.0431(4) Uani 1 1 d . . .
S1 S 0.55961(14) 0.81023(10) 0.1672(3) 0.0352(4) Uani 1 1 d . . .
N1 N 0.5233(4) 0.8516(3) 0.5423(7) 0.0243(11) Uani 1 1 d . . .
C1 C 0.6846(5) 0.9188(4) 0.5789(10) 0.0341(16) Uani 1 1 d . . .
C2 C 0.7620(6) 0.8793(5) 0.6617(11) 0.0411(17) Uani 1 1 d . . .
H2 H 0.7768 0.8299 0.6435 0.049 Uiso 1 1 calc R . .
C3 C 0.8123(7) 0.9271(6) 0.7753(12) 0.052(2) Uani 1 1 d . . .
H3 H 0.8645 0.9146 0.8474 0.062 Uiso 1 1 calc R . .
C4 C 0.7696(8) 0.9974(6) 0.7606(12) 0.058(3) Uani 1 1 d . . .
H4 H 0.7894 1.0393 0.8209 0.069 Uiso 1 1 calc R . .
C5 C 0.6914(7) 0.9938(5) 0.6387(12) 0.048(2) Uani 1 1 d . . .
H5 H 0.6518 1.0327 0.6039 0.058 Uiso 1 1 calc R . .
C6 C 0.8346(7) 0.9803(6) 0.2549(15) 0.059(3) Uani 1 1 d . . .
H6 H 0.7872 0.9756 0.1683 0.070 Uiso 1 1 calc R . .
C7 C 0.8963(6) 0.9233(5) 0.3170(15) 0.058(3) Uani 1 1 d . . .
H7 H 0.8952 0.8743 0.2824 0.069 Uiso 1 1 calc R . .
C8 C 0.9586(7) 0.9546(6) 0.4391(16) 0.058(3) Uani 1 1 d . . .
H8 H 1.0085 0.9294 0.4958 0.069 Uiso 1 1 calc R . .
C9 C 0.9372(6) 1.0280(6) 0.4660(14) 0.056(2) Uani 1 1 d . . .
H9 H 0.9674 1.0601 0.5440 0.067 Uiso 1 1 calc R . .
C10 C 0.8570(7) 1.0446(5) 0.3461(18) 0.058(2) Uani 1 1 d . . .
H10 H 0.8265 1.0900 0.3328 0.070 Uiso 1 1 calc R . .
C11 C 0.6113(5) 0.8897(4) 0.4538(10) 0.0302(14) Uani 1 1 d . . .
H11 H 0.5851 0.9322 0.3905 0.036 Uiso 1 1 calc R . .
C12 C 0.6545(6) 0.8397(4) 0.3182(12) 0.0393(17) Uani 1 1 d . . .
H12A H 0.6835 0.7972 0.3747 0.047 Uiso 1 1 calc R . .
H12B H 0.7055 0.8654 0.2545 0.047 Uiso 1 1 calc R . .
C13 C 0.5862(7) 0.7138(5) 0.1410(16) 0.060(3) Uani 1 1 d . . .
H13A H 0.6475 0.7082 0.0813 0.089 Uiso 1 1 calc R . .
H13B H 0.5354 0.6910 0.0735 0.089 Uiso 1 1 calc R . .
H13C H 0.5900 0.6909 0.2542 0.089 Uiso 1 1 calc R . .
C14 C 0.5618(7) 0.7832(6) 0.6396(14) 0.053(2) Uani 1 1 d . . .
H14A H 0.6111 0.7599 0.5674 0.064 Uiso 1 1 calc R . .
H14B H 0.5932 0.7992 0.7471 0.064 Uiso 1 1 calc R . .
C15 C 0.4867(8) 0.7281(5) 0.6841(14) 0.058(2) Uani 1 1 d . . .
H15A H 0.4319 0.7521 0.7376 0.087 Uiso 1 1 calc R . .
H15B H 0.5137 0.6928 0.7643 0.087 Uiso 1 1 calc R . .
H15C H 0.4659 0.7035 0.5793 0.087 Uiso 1 1 calc R . .
C16 C 0.4767(6) 0.9007(5) 0.6667(11) 0.047(2) Uani 1 1 d . . .
H16A H 0.5244 0.9151 0.7544 0.056 Uiso 1 1 calc R . .
H16B H 0.4250 0.8742 0.7262 0.056 Uiso 1 1 calc R . .
C17 C 0.4333(6) 0.9704(6) 0.5848(15) 0.060(3) Uani 1 1 d . . .
H17A H 0.4850 1.0040 0.5560 0.090 Uiso 1 1 calc R . .
H17B H 0.3897 0.9932 0.6668 0.090 Uiso 1 1 calc R . .
H17C H 0.3982 0.9577 0.4802 0.090 Uiso 1 1 calc R . .


_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 N1 2.124(5) . ?
Pd1 S1 2.239(2) . ?
Pd1 Cl1 2.298(2) . ?
Pd1 Cl2 2.337(2) . ?
Fe1 C2 2.017(8) . ?
Fe1 C7 2.028(9) . ?
Fe1 C8 2.028(9) . ?
Fe1 C5 2.032(9) . ?
Fe1 C4 2.036(9) . ?
Fe1 C3 2.043(10) . ?
Fe1 C9 2.053(8) . ?
Fe1 C1 2.051(7) . ?
Fe1 C10 2.066(11) . ?
Fe1 C6 2.072(11) . ?
S1 C13 1.802(10) . ?
S1 C12 1.818(8) . ?
N1 C16 1.451(10) . ?
N1 C14 1.541(11) . ?
N1 C11 1.545(9) . ?
C1 C2 1.429(11) . ?
C1 C5 1.442(11) . ?
C1 C11 1.483(11) . ?
C2 C3 1.408(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.395(15) . ?
C6 C7 1.420(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.461(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.498(10) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.475(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.533(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 S1 86.84(16) . . ?
N1 Pd1 Cl1 172.57(16) . . ?
S1 Pd1 Cl1 85.87(8) . . ?
N1 Pd1 Cl2 96.17(15) . . ?
S1 Pd1 Cl2 176.76(9) . . ?
Cl1 Pd1 Cl2 91.15(8) . . ?
C2 Fe1 C7 109.7(4) . . ?
C2 Fe1 C8 117.9(4) . . ?
C7 Fe1 C8 39.9(4) . . ?
C2 Fe1 C5 69.4(4) . . ?
C7 Fe1 C5 152.4(4) . . ?
C8 Fe1 C5 165.7(4) . . ?
C2 Fe1 C4 68.4(4) . . ?
C7 Fe1 C4 166.2(5) . . ?
C8 Fe1 C4 127.9(4) . . ?
C5 Fe1 C4 40.9(4) . . ?
C2 Fe1 C3 40.6(3) . . ?
C7 Fe1 C3 129.4(4) . . ?
C8 Fe1 C3 108.0(4) . . ?
C5 Fe1 C3 68.8(4) . . ?
C4 Fe1 C3 40.5(4) . . ?
C2 Fe1 C9 148.0(4) . . ?
C7 Fe1 C9 68.2(4) . . ?
C8 Fe1 C9 39.6(4) . . ?
C5 Fe1 C9 127.8(4) . . ?
C4 Fe1 C9 105.8(4) . . ?
C3 Fe1 C9 114.4(4) . . ?
C2 Fe1 C1 41.1(3) . . ?
C7 Fe1 C1 119.5(3) . . ?
C8 Fe1 C1 151.8(4) . . ?
C5 Fe1 C1 41.4(3) . . ?
C4 Fe1 C1 68.7(3) . . ?
C3 Fe1 C1 68.6(3) . . ?
C9 Fe1 C1 168.2(4) . . ?
C2 Fe1 C10 169.6(4) . . ?
C7 Fe1 C10 67.7(4) . . ?
C8 Fe1 C10 67.1(4) . . ?
C5 Fe1 C10 108.0(4) . . ?
C4 Fe1 C10 116.6(5) . . ?
C3 Fe1 C10 148.8(4) . . ?
C9 Fe1 C10 41.5(4) . . ?
C1 Fe1 C10 130.5(4) . . ?
C2 Fe1 C6 132.3(4) . . ?
C7 Fe1 C6 40.5(4) . . ?
C8 Fe1 C6 66.7(4) . . ?
C5 Fe1 C6 118.8(4) . . ?
C4 Fe1 C6 150.3(5) . . ?
C3 Fe1 C6 169.2(4) . . ?
C9 Fe1 C6 68.0(4) . . ?
C1 Fe1 C6 111.3(4) . . ?
C10 Fe1 C6 39.4(4) . . ?
C13 S1 C12 102.3(4) . . ?
C13 S1 Pd1 106.2(4) . . ?
C12 S1 Pd1 101.0(3) . . ?
C16 N1 C14 109.4(7) . . ?
C16 N1 C11 110.7(6) . . ?
C14 N1 C11 107.8(5) . . ?
C16 N1 Pd1 112.9(4) . . ?
C14 N1 Pd1 108.7(5) . . ?
C11 N1 Pd1 107.3(4) . . ?
C2 C1 C5 106.8(7) . . ?
C2 C1 C11 127.4(7) . . ?
C5 C1 C11 125.8(7) . . ?
C2 C1 Fe1 68.2(4) . . ?
C5 C1 Fe1 68.6(5) . . ?
C11 C1 Fe1 127.6(5) . . ?
C3 C2 C1 108.9(7) . . ?
C3 C2 Fe1 70.7(5) . . ?
C1 C2 Fe1 70.7(4) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 124.7 . . ?
C4 C3 C2 108.0(8) . . ?
C4 C3 Fe1 69.5(6) . . ?
C2 C3 Fe1 68.7(5) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 127.3 . . ?
C3 C4 C5 108.9(8) . . ?
C3 C4 Fe1 70.1(5) . . ?
C5 C4 Fe1 69.4(5) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 107.4(8) . . ?
C4 C5 Fe1 69.7(5) . . ?
C1 C5 Fe1 70.0(5) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 108.3(9) . . ?
C10 C6 Fe1 70.0(7) . . ?
C7 C6 Fe1 68.1(6) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 127.6 . . ?
C8 C7 C6 106.9(9) . . ?
C8 C7 Fe1 70.0(6) . . ?
C6 C7 Fe1 71.4(6) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Fe1 C7 H7 123.7 . . ?
C9 C8 C7 111.5(10) . . ?
C9 C8 Fe1 71.2(5) . . ?
C7 C8 Fe1 70.1(5) . . ?
C9 C8 H8 124.2 . . ?
C7 C8 H8 124.2 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 105.4(9) . . ?
C8 C9 Fe1 69.2(5) . . ?
C10 C9 Fe1 69.7(5) . . ?
C8 C9 H9 127.3 . . ?
C10 C9 H9 127.3 . . ?
Fe1 C9 H9 125.4 . . ?
C6 C10 C9 107.7(9) . . ?
C6 C10 Fe1 70.5(6) . . ?
C9 C10 Fe1 68.8(6) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C1 C11 C12 113.2(6) . . ?
C1 C11 N1 114.0(6) . . ?
C12 C11 N1 109.8(6) . . ?
C1 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
N1 C11 H11 106.5 . . ?
C11 C12 S1 109.5(5) . . ?
C11 C12 H12A 109.8 . . ?
S1 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
S1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 114.9(7) . . ?
C15 C14 H14A 108.5 . . ?
N1 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
N1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 114.4(7) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 S1 C13 105.9(4) . . . . ?
Cl1 Pd1 S1 C13 -72.7(4) . . . . ?
N1 Pd1 S1 C12 -0.5(3) . . . . ?
Cl1 Pd1 S1 C12 -179.0(3) . . . . ?
S1 Pd1 N1 C16 149.5(5) . . . . ?
Cl2 Pd1 N1 C16 -29.3(5) . . . . ?
S1 Pd1 N1 C14 -88.9(5) . . . . ?
Cl2 Pd1 N1 C14 92.3(5) . . . . ?
S1 Pd1 N1 C11 27.3(4) . . . . ?
Cl2 Pd1 N1 C11 -151.5(4) . . . . ?
C7 Fe1 C1 C2 86.6(6) . . . . ?
C5 Fe1 C1 C2 -119.4(7) . . . . ?
C4 Fe1 C1 C2 -81.2(5) . . . . ?
C3 Fe1 C1 C2 -37.6(5) . . . . ?
C9 Fe1 C1 C2 -145.1(18) . . . . ?
C10 Fe1 C1 C2 171.5(6) . . . . ?
C6 Fe1 C1 C2 130.8(5) . . . . ?
C2 Fe1 C1 C5 119.4(7) . . . . ?
C7 Fe1 C1 C5 -154.0(6) . . . . ?
C8 Fe1 C1 C5 170.1(9) . . . . ?
C4 Fe1 C1 C5 38.2(6) . . . . ?
C3 Fe1 C1 C5 81.8(6) . . . . ?
C9 Fe1 C1 C5 -26(2) . . . . ?
C10 Fe1 C1 C5 -69.2(7) . . . . ?
C6 Fe1 C1 C5 -109.9(6) . . . . ?
C2 Fe1 C1 C11 -121.2(8) . . . . ?
C7 Fe1 C1 C11 -34.6(8) . . . . ?
C5 Fe1 C1 C11 119.5(9) . . . . ?
C4 Fe1 C1 C11 157.7(8) . . . . ?
C3 Fe1 C1 C11 -158.8(8) . . . . ?
C9 Fe1 C1 C11 93.7(19) . . . . ?
C10 Fe1 C1 C11 50.3(9) . . . . ?
C6 Fe1 C1 C11 9.6(8) . . . . ?
C5 C1 C2 C3 2.7(9) . . . . ?
C11 C1 C2 C3 -178.0(7) . . . . ?
Fe1 C1 C2 C3 60.6(6) . . . . ?
C5 C1 C2 Fe1 -57.9(6) . . . . ?
C11 C1 C2 Fe1 121.4(7) . . . . ?
C7 Fe1 C2 C3 128.2(6) . . . . ?
C8 Fe1 C2 C3 85.3(6) . . . . ?
C5 Fe1 C2 C3 -81.1(6) . . . . ?
C4 Fe1 C2 C3 -37.2(6) . . . . ?
C1 Fe1 C2 C3 -119.1(7) . . . . ?
C10 Fe1 C2 C3 -158(2) . . . . ?
C6 Fe1 C2 C3 168.2(6) . . . . ?
C7 Fe1 C2 C1 -112.6(5) . . . . ?
C8 Fe1 C2 C1 -155.6(5) . . . . ?
C5 Fe1 C2 C1 38.0(4) . . . . ?
C4 Fe1 C2 C1 81.9(5) . . . . ?
C3 Fe1 C2 C1 119.1(7) . . . . ?
C10 Fe1 C2 C1 -39(2) . . . . ?
C6 Fe1 C2 C1 -72.7(6) . . . . ?
C1 C2 C3 C4 -2.1(10) . . . . ?
Fe1 C2 C3 C4 58.6(7) . . . . ?
C1 C2 C3 Fe1 -60.6(6) . . . . ?
C2 Fe1 C3 C4 -119.9(7) . . . . ?
C7 Fe1 C3 C4 166.9(6) . . . . ?
C8 Fe1 C3 C4 127.9(6) . . . . ?
C5 Fe1 C3 C4 -37.3(5) . . . . ?
C9 Fe1 C3 C4 85.8(6) . . . . ?
C1 Fe1 C3 C4 -81.9(5) . . . . ?
C10 Fe1 C3 C4 52.6(9) . . . . ?
C6 Fe1 C3 C4 -173.4(18) . . . . ?
C7 Fe1 C3 C2 -73.2(6) . . . . ?
C8 Fe1 C3 C2 -112.2(5) . . . . ?
C5 Fe1 C3 C2 82.6(5) . . . . ?
C4 Fe1 C3 C2 119.9(7) . . . . ?
C9 Fe1 C3 C2 -154.3(6) . . . . ?
C1 Fe1 C3 C2 38.1(5) . . . . ?
C10 Fe1 C3 C2 172.5(6) . . . . ?
C6 Fe1 C3 C2 -53(2) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
Fe1 C3 C4 C5 58.7(7) . . . . ?
C2 C3 C4 Fe1 -58.1(6) . . . . ?
C2 Fe1 C4 C3 37.3(5) . . . . ?
C7 Fe1 C4 C3 -47.5(19) . . . . ?
C8 Fe1 C4 C3 -72.0(7) . . . . ?
C5 Fe1 C4 C3 120.3(8) . . . . ?
C9 Fe1 C4 C3 -109.4(6) . . . . ?
C1 Fe1 C4 C3 81.6(5) . . . . ?
C10 Fe1 C4 C3 -152.6(5) . . . . ?
C6 Fe1 C4 C3 177.5(7) . . . . ?
C2 Fe1 C4 C5 -83.0(6) . . . . ?
C7 Fe1 C4 C5 -167.7(15) . . . . ?
C8 Fe1 C4 C5 167.8(6) . . . . ?
C3 Fe1 C4 C5 -120.3(8) . . . . ?
C9 Fe1 C4 C5 130.4(6) . . . . ?
C1 Fe1 C4 C5 -38.7(5) . . . . ?
C10 Fe1 C4 C5 87.1(6) . . . . ?
C6 Fe1 C4 C5 57.2(10) . . . . ?
C3 C4 C5 C1 1.0(10) . . . . ?
Fe1 C4 C5 C1 60.2(6) . . . . ?
C3 C4 C5 Fe1 -59.1(7) . . . . ?
C2 C1 C5 C4 -2.3(9) . . . . ?
C11 C1 C5 C4 178.4(7) . . . . ?
Fe1 C1 C5 C4 -60.0(6) . . . . ?
C2 C1 C5 Fe1 57.7(5) . . . . ?
C11 C1 C5 Fe1 -121.7(7) . . . . ?
C2 Fe1 C5 C4 80.5(6) . . . . ?
C8 Fe1 C5 C4 -43(2) . . . . ?
C3 Fe1 C5 C4 36.9(6) . . . . ?
C9 Fe1 C5 C4 -68.2(7) . . . . ?
C1 Fe1 C5 C4 118.3(8) . . . . ?
C10 Fe1 C5 C4 -110.1(7) . . . . ?
C6 Fe1 C5 C4 -151.6(6) . . . . ?
C2 Fe1 C5 C1 -37.8(5) . . . . ?
C8 Fe1 C5 C1 -160.9(17) . . . . ?
C4 Fe1 C5 C1 -118.3(8) . . . . ?
C3 Fe1 C5 C1 -81.3(5) . . . . ?
C9 Fe1 C5 C1 173.6(5) . . . . ?
C10 Fe1 C5 C1 131.6(6) . . . . ?
C6 Fe1 C5 C1 90.1(6) . . . . ?
C2 Fe1 C6 C10 170.9(5) . . . . ?
C7 Fe1 C6 C10 -120.4(8) . . . . ?
C8 Fe1 C6 C10 -81.8(6) . . . . ?
C5 Fe1 C6 C10 83.4(6) . . . . ?
C4 Fe1 C6 C10 44.6(10) . . . . ?
C3 Fe1 C6 C10 -144.1(18) . . . . ?
C9 Fe1 C6 C10 -38.8(6) . . . . ?
C1 Fe1 C6 C10 128.6(5) . . . . ?
C2 Fe1 C6 C7 -68.6(7) . . . . ?
C8 Fe1 C6 C7 38.7(5) . . . . ?
C5 Fe1 C6 C7 -156.1(5) . . . . ?
C4 Fe1 C6 C7 165.0(7) . . . . ?
C3 Fe1 C6 C7 -24(2) . . . . ?
C9 Fe1 C6 C7 81.7(6) . . . . ?
C1 Fe1 C6 C7 -110.9(5) . . . . ?
C10 Fe1 C6 C7 120.4(8) . . . . ?
C10 C6 C7 C8 -2.8(11) . . . . ?
Fe1 C6 C7 C8 -61.4(7) . . . . ?
C10 C6 C7 Fe1 58.6(7) . . . . ?
C2 Fe1 C7 C8 -110.3(6) . . . . ?
C4 Fe1 C7 C8 -31(2) . . . . ?
C3 Fe1 C7 C8 -68.9(7) . . . . ?
C9 Fe1 C7 C8 35.4(6) . . . . ?
C1 Fe1 C7 C8 -154.5(6) . . . . ?
C10 Fe1 C7 C8 80.4(7) . . . . ?
C6 Fe1 C7 C8 116.7(8) . . . . ?
C2 Fe1 C7 C6 133.0(6) . . . . ?
C8 Fe1 C7 C6 -116.7(8) . . . . ?
C4 Fe1 C7 C6 -147.4(16) . . . . ?
C3 Fe1 C7 C6 174.4(6) . . . . ?
C9 Fe1 C7 C6 -81.2(6) . . . . ?
C1 Fe1 C7 C6 88.8(6) . . . . ?
C10 Fe1 C7 C6 -36.2(6) . . . . ?
C6 C7 C8 C9 3.1(12) . . . . ?
Fe1 C7 C8 C9 -59.2(7) . . . . ?
C6 C7 C8 Fe1 62.3(7) . . . . ?
C2 Fe1 C8 C9 -149.9(6) . . . . ?
C7 Fe1 C8 C9 122.4(10) . . . . ?
C5 Fe1 C8 C9 -32(2) . . . . ?
C4 Fe1 C8 C9 -66.5(8) . . . . ?
C3 Fe1 C8 C9 -106.9(7) . . . . ?
C10 Fe1 C8 C9 40.2(7) . . . . ?
C6 Fe1 C8 C9 83.2(7) . . . . ?
C2 Fe1 C8 C7 87.8(7) . . . . ?
C5 Fe1 C8 C7 -154.7(17) . . . . ?
C4 Fe1 C8 C7 171.2(7) . . . . ?
C3 Fe1 C8 C7 130.7(6) . . . . ?
C9 Fe1 C8 C7 -122.4(10) . . . . ?
C10 Fe1 C8 C7 -82.2(7) . . . . ?
C6 Fe1 C8 C7 -39.2(6) . . . . ?
C7 C8 C9 C10 -2.1(12) . . . . ?
Fe1 C8 C9 C10 -60.7(7) . . . . ?
C7 C8 C9 Fe1 58.6(7) . . . . ?
C7 Fe1 C9 C8 -35.7(7) . . . . ?
C5 Fe1 C9 C8 170.4(7) . . . . ?
C4 Fe1 C9 C8 131.2(7) . . . . ?
C3 Fe1 C9 C8 89.0(8) . . . . ?
C1 Fe1 C9 C8 -168.3(16) . . . . ?
C10 Fe1 C9 C8 -116.3(10) . . . . ?
C6 Fe1 C9 C8 -79.5(7) . . . . ?
C7 Fe1 C9 C10 80.6(7) . . . . ?
C8 Fe1 C9 C10 116.3(10) . . . . ?
C5 Fe1 C9 C10 -73.3(8) . . . . ?
C4 Fe1 C9 C10 -112.4(7) . . . . ?
C3 Fe1 C9 C10 -154.7(6) . . . . ?
C1 Fe1 C9 C10 -52(2) . . . . ?
C6 Fe1 C9 C10 36.8(6) . . . . ?
C7 C6 C10 C9 1.5(12) . . . . ?
Fe1 C6 C10 C9 58.9(7) . . . . ?
C7 C6 C10 Fe1 -57.4(7) . . . . ?
C8 C9 C10 C6 0.3(12) . . . . ?
Fe1 C9 C10 C6 -60.0(7) . . . . ?
C8 C9 C10 Fe1 60.4(7) . . . . ?
C2 Fe1 C10 C6 -40(2) . . . . ?
C7 Fe1 C10 C6 37.2(6) . . . . ?
C8 Fe1 C10 C6 80.6(6) . . . . ?
C5 Fe1 C10 C6 -113.7(6) . . . . ?
C4 Fe1 C10 C6 -157.1(6) . . . . ?
C3 Fe1 C10 C6 167.7(7) . . . . ?
C9 Fe1 C10 C6 118.9(9) . . . . ?
C1 Fe1 C10 C6 -73.3(7) . . . . ?
C2 Fe1 C10 C9 -159.3(19) . . . . ?
C7 Fe1 C10 C9 -81.7(7) . . . . ?
C8 Fe1 C10 C9 -38.3(6) . . . . ?
C5 Fe1 C10 C9 127.3(6) . . . . ?
C4 Fe1 C10 C9 83.9(7) . . . . ?
C3 Fe1 C10 C9 48.7(10) . . . . ?
C1 Fe1 C10 C9 167.8(6) . . . . ?
C6 Fe1 C10 C9 -118.9(9) . . . . ?
C2 C1 C11 C12 -43.2(10) . . . . ?
C5 C1 C11 C12 136.0(8) . . . . ?
Fe1 C1 C11 C12 46.7(9) . . . . ?
C2 C1 C11 N1 83.2(9) . . . . ?
C5 C1 C11 N1 -97.6(9) . . . . ?
Fe1 C1 C11 N1 173.1(5) . . . . ?
C16 N1 C11 C1 55.3(8) . . . . ?
C14 N1 C11 C1 -64.3(8) . . . . ?
Pd1 N1 C11 C1 178.8(5) . . . . ?
C16 N1 C11 C12 -176.6(6) . . . . ?
C14 N1 C11 C12 63.8(8) . . . . ?
Pd1 N1 C11 C12 -53.0(6) . . . . ?
C1 C11 C12 S1 -177.8(5) . . . . ?
N1 C11 C12 S1 53.7(7) . . . . ?
C13 S1 C12 C11 -137.2(6) . . . . ?
Pd1 S1 C12 C11 -27.7(6) . . . . ?
C16 N1 C14 C15 78.0(10) . . . . ?
C11 N1 C14 C15 -161.6(8) . . . . ?
Pd1 N1 C14 C15 -45.6(10) . . . . ?
C14 N1 C16 C17 -178.8(7) . . . . ?
C11 N1 C16 C17 62.6(8) . . . . ?
Pd1 N1 C16 C17 -57.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.162



# end of cif file
_database_code_depnum_ccdc_archive 'CCDC 1016149'
