# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_kns28m
_audit_block_doi                 10.5517/ccdc.csd.cc1lxvzb
_database_code_depnum_ccdc_archive 'CCDC 1487503'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Cl Fe N Pd S'
_chemical_formula_sum            'C19 H18 Cl Fe N Pd S'
_chemical_formula_weight         490.10

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.193(2)
_cell_length_b                   11.622(3)
_cell_length_c                   17.081(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.079(4)
_cell_angle_gamma                90.00
_cell_volume                     1790.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3153
_cell_measurement_theta_min      0.405
_cell_measurement_theta_max      24.990

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      1.818
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976.0
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16747
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3153
_reflns_number_gt                2685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0265P)²+1.4842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3151
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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 0.41214(4) 0.30676(3) 0.08047(2) 0.03721(13) Uani 1 1 d . . .
Fe1 Fe 0.24314(7) 0.38149(5) 0.24137(4) 0.04002(18) Uani 1 1 d . . .
S1 S 0.59811(13) 0.36544(10) 0.00530(7) 0.0432(3) Uani 1 1 d . . .
Cl1 Cl 0.20378(14) 0.31329(14) -0.01721(8) 0.0655(4) Uani 1 1 d . . .
N1 N 0.5818(4) 0.3056(3) 0.1745(2) 0.0429(9) Uani 1 1 d . . .
C11 C 0.3022(5) 0.2636(4) 0.1646(3) 0.0427(11) Uani 1 1 d . . .
C12 C 0.1568(6) 0.2415(4) 0.1761(3) 0.0515(13) Uani 1 1 d . . .
H12 H 0.0670 0.2404 0.1346 0.062 Uiso 1 1 calc R . .
C6 C 0.6814(5) 0.2368(4) -0.0224(3) 0.0402(10) Uani 1 1 d . . .
C10 C 0.3983(5) 0.2582(4) 0.2415(3) 0.0446(11) Uani 1 1 d . . .
C9 C 0.5501(5) 0.2862(4) 0.2427(3) 0.0459(11) Uani 1 1 d . . .
H9 H 0.6204 0.2900 0.2897 0.055 Uiso 1 1 calc R . .
C5 C 0.5987(5) 0.1374(4) -0.0368(3) 0.0487(12) Uani 1 1 d . . .
H5 H 0.5009 0.1364 -0.0297 0.058 Uiso 1 1 calc R . .
C14 C 0.3102(6) 0.2331(4) 0.3001(3) 0.0516(13) Uani 1 1 d . . .
H14 H 0.3458 0.2240 0.3577 0.062 Uiso 1 1 calc R . .
C7 C 0.7285(5) 0.4096(4) 0.0942(3) 0.0519(12) Uani 1 1 d . . .
H7A H 0.8268 0.4149 0.0816 0.062 Uiso 1 1 calc R . .
H7B H 0.7013 0.4855 0.1101 0.062 Uiso 1 1 calc R . .
C16 C 0.1084(7) 0.5028(5) 0.2755(4) 0.0705(16) Uani 1 1 d . . .
H16 H 0.0153 0.4875 0.2935 0.085 Uiso 1 1 calc R . .
C8 C 0.7328(5) 0.3275(4) 0.1628(3) 0.0505(12) Uani 1 1 d . . .
H8A H 0.7788 0.2558 0.1517 0.061 Uiso 1 1 calc R . .
H8B H 0.7912 0.3604 0.2110 0.061 Uiso 1 1 calc R . .
C1 C 0.8258(5) 0.2379(4) -0.0353(3) 0.0552(13) Uani 1 1 d . . .
H1 H 0.8816 0.3051 -0.0276 0.066 Uiso 1 1 calc R . .
C13 C 0.1642(7) 0.2219(4) 0.2591(3) 0.0615(15) Uani 1 1 d . . .
H13 H 0.0787 0.2062 0.2840 0.074 Uiso 1 1 calc R . .
C15 C 0.1228(6) 0.5212(4) 0.1964(3) 0.0598(14) Uani 1 1 d . . .
H15 H 0.0420 0.5223 0.1497 0.072 Uiso 1 1 calc R . .
C17 C 0.2479(8) 0.5082(4) 0.3243(3) 0.0678(16) Uani 1 1 d . . .
H17 H 0.2704 0.4986 0.3824 0.081 Uiso 1 1 calc R . .
C2 C 0.8853(6) 0.1389(5) -0.0596(4) 0.0712(17) Uani 1 1 d . . .
H2 H 0.9826 0.1394 -0.0676 0.085 Uiso 1 1 calc R . .
C19 C 0.2738(7) 0.5395(4) 0.1964(3) 0.0570(14) Uani 1 1 d . . .
H19 H 0.3181 0.5561 0.1498 0.068 Uiso 1 1 calc R . .
C18 C 0.3490(7) 0.5306(4) 0.2756(4) 0.0644(16) Uani 1 1 d . . .
H18 H 0.4562 0.5392 0.2938 0.077 Uiso 1 1 calc R . .
C4 C 0.6609(7) 0.0400(4) -0.0616(3) 0.0575(14) Uani 1 1 d . . .
H4 H 0.6046 -0.0268 -0.0713 0.069 Uiso 1 1 calc R . .
C3 C 0.8048(6) 0.0399(5) -0.0721(3) 0.0648(15) Uani 1 1 d . . .
H3 H 0.8471 -0.0270 -0.0877 0.078 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 C11 1.973(4) . ?
Pd1 N1 2.012(4) . ?
Pd1 Cl1 2.2870(14) . ?
Pd1 S1 2.4249(12) . ?
Fe1 C18 2.018(5) . ?
Fe1 C10 2.021(5) . ?
Fe1 C15 2.030(5) . ?
Fe1 C14 2.031(5) . ?
Fe1 C19 2.031(5) . ?
Fe1 C16 2.035(5) . ?
Fe1 C13 2.035(5) . ?
Fe1 C17 2.038(5) . ?
Fe1 C11 2.041(4) . ?
Fe1 C12 2.044(5) . ?
S1 C6 1.785(5) . ?
S1 C7 1.818(5) . ?
N1 C9 1.274(6) . ?
N1 C8 1.462(6) . ?
C11 C12 1.412(6) . ?
C11 C10 1.437(6) . ?
C12 C13 1.424(7) . ?
C12 H12 0.9800 . ?
C6 C5 1.378(6) . ?
C6 C1 1.386(6) . ?
C10 C9 1.430(7) . ?
C10 C14 1.433(6) . ?
C9 H9 0.9300 . ?
C5 C4 1.371(7) . ?
C5 H5 0.9300 . ?
C14 C13 1.396(8) . ?
C14 H14 0.9800 . ?
C7 C8 1.506(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 C17 1.390(8) . ?
C16 C15 1.398(8) . ?
C16 H16 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C2 1.372(7) . ?
C1 H1 0.9300 . ?
C13 H13 0.9800 . ?
C15 C19 1.405(7) . ?
C15 H15 0.9800 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9800 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C19 C18 1.399(7) . ?
C19 H19 0.9800 . ?
C18 H18 0.9800 . ?
C4 C3 1.369(7) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?

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
C11 Pd1 N1 81.03(18) . . ?
C11 Pd1 Cl1 93.74(15) . . ?
N1 Pd1 Cl1 174.00(11) . . ?
C11 Pd1 S1 165.62(14) . . ?
N1 Pd1 S1 84.68(11) . . ?
Cl1 Pd1 S1 100.45(5) . . ?
C18 Fe1 C10 107.9(2) . . ?
C18 Fe1 C15 67.7(2) . . ?
C10 Fe1 C15 154.2(2) . . ?
C18 Fe1 C14 120.2(2) . . ?
C10 Fe1 C14 41.42(18) . . ?
C15 Fe1 C14 163.2(2) . . ?
C18 Fe1 C19 40.4(2) . . ?
C10 Fe1 C19 119.5(2) . . ?
C15 Fe1 C19 40.5(2) . . ?
C14 Fe1 C19 154.6(2) . . ?
C18 Fe1 C16 66.9(2) . . ?
C10 Fe1 C16 163.6(2) . . ?
C15 Fe1 C16 40.2(2) . . ?
C14 Fe1 C16 126.2(2) . . ?
C19 Fe1 C16 67.5(2) . . ?
C18 Fe1 C13 154.9(2) . . ?
C10 Fe1 C13 68.0(2) . . ?
C15 Fe1 C13 126.9(2) . . ?
C14 Fe1 C13 40.2(2) . . ?
C19 Fe1 C13 163.6(2) . . ?
C16 Fe1 C13 109.6(2) . . ?
C18 Fe1 C17 40.0(2) . . ?
C10 Fe1 C17 126.2(2) . . ?
C15 Fe1 C17 67.8(2) . . ?
C14 Fe1 C17 107.8(2) . . ?
C19 Fe1 C17 67.9(2) . . ?
C16 Fe1 C17 39.9(2) . . ?
C13 Fe1 C17 121.1(2) . . ?
C18 Fe1 C11 126.1(2) . . ?
C10 Fe1 C11 41.43(18) . . ?
C15 Fe1 C11 119.1(2) . . ?
C14 Fe1 C11 69.80(19) . . ?
C19 Fe1 C11 106.88(19) . . ?
C16 Fe1 C11 154.3(2) . . ?
C13 Fe1 C11 68.31(19) . . ?
C17 Fe1 C11 163.5(2) . . ?
C18 Fe1 C12 163.0(2) . . ?
C10 Fe1 C12 68.7(2) . . ?
C15 Fe1 C12 107.7(2) . . ?
C14 Fe1 C12 69.1(2) . . ?
C19 Fe1 C12 125.5(2) . . ?
C16 Fe1 C12 120.9(2) . . ?
C13 Fe1 C12 40.9(2) . . ?
C17 Fe1 C12 155.3(2) . . ?
C11 Fe1 C12 40.43(18) . . ?
C6 S1 C7 102.1(2) . . ?
C6 S1 Pd1 106.68(15) . . ?
C7 S1 Pd1 93.22(16) . . ?
C9 N1 C8 123.1(4) . . ?
C9 N1 Pd1 116.9(3) . . ?
C8 N1 Pd1 120.0(3) . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 Pd1 141.2(4) . . ?
C10 C11 Pd1 111.5(3) . . ?
C12 C11 Fe1 69.9(2) . . ?
C10 C11 Fe1 68.5(2) . . ?
Pd1 C11 Fe1 122.3(2) . . ?
C11 C12 C13 107.6(5) . . ?
C11 C12 Fe1 69.7(3) . . ?
C13 C12 Fe1 69.2(3) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Fe1 C12 H12 126.2 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 S1 119.9(3) . . ?
C1 C6 S1 120.4(4) . . ?
C9 C10 C14 135.9(5) . . ?
C9 C10 C11 115.4(4) . . ?
C14 C10 C11 108.5(4) . . ?
C9 C10 Fe1 121.7(3) . . ?
C14 C10 Fe1 69.6(3) . . ?
C11 C10 Fe1 70.0(3) . . ?
N1 C9 C10 115.0(4) . . ?
N1 C9 H9 122.5 . . ?
C10 C9 H9 122.5 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C13 C14 C10 106.6(4) . . ?
C13 C14 Fe1 70.1(3) . . ?
C10 C14 Fe1 68.9(3) . . ?
C13 C14 H14 126.7 . . ?
C10 C14 H14 126.7 . . ?
Fe1 C14 H14 126.7 . . ?
C8 C7 S1 112.7(3) . . ?
C8 C7 H7A 109.1 . . ?
S1 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C17 C16 C15 109.0(5) . . ?
C17 C16 Fe1 70.2(3) . . ?
C15 C16 Fe1 69.7(3) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe1 C16 H16 125.5 . . ?
N1 C8 C7 109.5(4) . . ?
N1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C14 C13 C12 110.0(4) . . ?
C14 C13 Fe1 69.8(3) . . ?
C12 C13 Fe1 69.9(3) . . ?
C14 C13 H13 125.0 . . ?
C12 C13 H13 125.0 . . ?
Fe1 C13 H13 125.0 . . ?
C16 C15 C19 107.4(5) . . ?
C16 C15 Fe1 70.0(3) . . ?
C19 C15 Fe1 69.8(3) . . ?
C16 C15 H15 126.3 . . ?
C19 C15 H15 126.3 . . ?
Fe1 C15 H15 126.3 . . ?
C18 C17 C16 107.2(5) . . ?
C18 C17 Fe1 69.3(3) . . ?
C16 C17 Fe1 69.9(3) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
Fe1 C17 H17 126.4 . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C18 C19 C15 107.1(5) . . ?
C18 C19 Fe1 69.3(3) . . ?
C15 C19 Fe1 69.7(3) . . ?
C18 C19 H19 126.5 . . ?
C15 C19 H19 126.5 . . ?
Fe1 C19 H19 126.5 . . ?
C17 C18 C19 109.3(5) . . ?
C17 C18 Fe1 70.8(3) . . ?
C19 C18 Fe1 70.3(3) . . ?
C17 C18 H18 125.4 . . ?
C19 C18 H18 125.4 . . ?
Fe1 C18 H18 125.4 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?

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
C11 Pd1 S1 C6 92.0(5) . . . . ?
N1 Pd1 S1 C6 85.58(18) . . . . ?
Cl1 Pd1 S1 C6 -97.57(16) . . . . ?
C11 Pd1 S1 C7 -11.7(5) . . . . ?
N1 Pd1 S1 C7 -18.11(19) . . . . ?
Cl1 Pd1 S1 C7 158.74(17) . . . . ?
C11 Pd1 N1 C9 -3.6(3) . . . . ?
Cl1 Pd1 N1 C9 25.8(13) . . . . ?
S1 Pd1 N1 C9 174.8(3) . . . . ?
C11 Pd1 N1 C8 177.0(4) . . . . ?
Cl1 Pd1 N1 C8 -153.5(9) . . . . ?
S1 Pd1 N1 C8 -4.6(3) . . . . ?
N1 Pd1 C11 C12 176.5(5) . . . . ?
Cl1 Pd1 C11 C12 -0.5(5) . . . . ?
S1 Pd1 C11 C12 170.1(3) . . . . ?
N1 Pd1 C11 C10 1.2(3) . . . . ?
Cl1 Pd1 C11 C10 -175.9(3) . . . . ?
S1 Pd1 C11 C10 -5.3(7) . . . . ?
N1 Pd1 C11 Fe1 78.7(3) . . . . ?
Cl1 Pd1 C11 Fe1 -98.4(3) . . . . ?
S1 Pd1 C11 Fe1 72.2(6) . . . . ?
C18 Fe1 C11 C12 -165.7(3) . . . . ?
C10 Fe1 C11 C12 118.9(4) . . . . ?
C15 Fe1 C11 C12 -83.2(3) . . . . ?
C14 Fe1 C11 C12 81.1(3) . . . . ?
C19 Fe1 C11 C12 -125.4(3) . . . . ?
C16 Fe1 C11 C12 -52.3(6) . . . . ?
C13 Fe1 C11 C12 38.0(3) . . . . ?
C17 Fe1 C11 C12 165.8(7) . . . . ?
C18 Fe1 C11 C10 75.5(3) . . . . ?
C15 Fe1 C11 C10 157.9(3) . . . . ?
C14 Fe1 C11 C10 -37.8(3) . . . . ?
C19 Fe1 C11 C10 115.7(3) . . . . ?
C16 Fe1 C11 C10 -171.1(5) . . . . ?
C13 Fe1 C11 C10 -80.9(3) . . . . ?
C17 Fe1 C11 C10 46.9(8) . . . . ?
C12 Fe1 C11 C10 -118.9(4) . . . . ?
C18 Fe1 C11 Pd1 -27.1(4) . . . . ?
C10 Fe1 C11 Pd1 -102.6(4) . . . . ?
C15 Fe1 C11 Pd1 55.3(4) . . . . ?
C14 Fe1 C11 Pd1 -140.3(3) . . . . ?
C19 Fe1 C11 Pd1 13.1(3) . . . . ?
C16 Fe1 C11 Pd1 86.3(5) . . . . ?
C13 Fe1 C11 Pd1 176.6(4) . . . . ?
C17 Fe1 C11 Pd1 -55.6(8) . . . . ?
C12 Fe1 C11 Pd1 138.6(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
Pd1 C11 C12 C13 -175.9(4) . . . . ?
Fe1 C11 C12 C13 -59.0(3) . . . . ?
C10 C11 C12 Fe1 58.6(3) . . . . ?
Pd1 C11 C12 Fe1 -116.9(5) . . . . ?
C18 Fe1 C12 C11 43.1(9) . . . . ?
C10 Fe1 C12 C11 -38.5(3) . . . . ?
C15 Fe1 C12 C11 114.4(3) . . . . ?
C14 Fe1 C12 C11 -83.0(3) . . . . ?
C19 Fe1 C12 C11 73.3(4) . . . . ?
C16 Fe1 C12 C11 156.4(3) . . . . ?
C13 Fe1 C12 C11 -119.1(5) . . . . ?
C17 Fe1 C12 C11 -170.4(5) . . . . ?
C18 Fe1 C12 C13 162.1(7) . . . . ?
C10 Fe1 C12 C13 80.6(3) . . . . ?
C15 Fe1 C12 C13 -126.5(4) . . . . ?
C14 Fe1 C12 C13 36.0(3) . . . . ?
C19 Fe1 C12 C13 -167.6(3) . . . . ?
C16 Fe1 C12 C13 -84.5(4) . . . . ?
C17 Fe1 C12 C13 -51.4(7) . . . . ?
C11 Fe1 C12 C13 119.1(5) . . . . ?
C7 S1 C6 C5 129.0(4) . . . . ?
Pd1 S1 C6 C5 31.8(4) . . . . ?
C7 S1 C6 C1 -55.8(4) . . . . ?
Pd1 S1 C6 C1 -152.9(4) . . . . ?
C12 C11 C10 C9 -175.9(4) . . . . ?
Pd1 C11 C10 C9 1.0(5) . . . . ?
Fe1 C11 C10 C9 -116.5(4) . . . . ?
C12 C11 C10 C14 -0.2(5) . . . . ?
Pd1 C11 C10 C14 176.7(3) . . . . ?
Fe1 C11 C10 C14 59.2(3) . . . . ?
C12 C11 C10 Fe1 -59.4(3) . . . . ?
Pd1 C11 C10 Fe1 117.5(2) . . . . ?
C18 Fe1 C10 C9 -16.5(4) . . . . ?
C15 Fe1 C10 C9 59.1(7) . . . . ?
C14 Fe1 C10 C9 -132.1(5) . . . . ?
C19 Fe1 C10 C9 26.1(5) . . . . ?
C16 Fe1 C10 C9 -85.5(9) . . . . ?
C13 Fe1 C10 C9 -170.1(5) . . . . ?
C17 Fe1 C10 C9 -56.9(5) . . . . ?
C11 Fe1 C10 C9 108.2(5) . . . . ?
C12 Fe1 C10 C9 145.8(4) . . . . ?
C18 Fe1 C10 C14 115.6(3) . . . . ?
C15 Fe1 C10 C14 -168.8(4) . . . . ?
C19 Fe1 C10 C14 158.2(3) . . . . ?
C16 Fe1 C10 C14 46.6(9) . . . . ?
C13 Fe1 C10 C14 -38.0(3) . . . . ?
C17 Fe1 C10 C14 75.2(4) . . . . ?
C11 Fe1 C10 C14 -119.7(4) . . . . ?
C12 Fe1 C10 C14 -82.1(3) . . . . ?
C18 Fe1 C10 C11 -124.7(3) . . . . ?
C15 Fe1 C10 C11 -49.1(6) . . . . ?
C14 Fe1 C10 C11 119.7(4) . . . . ?
C19 Fe1 C10 C11 -82.1(3) . . . . ?
C16 Fe1 C10 C11 166.3(7) . . . . ?
C13 Fe1 C10 C11 81.7(3) . . . . ?
C17 Fe1 C10 C11 -165.1(3) . . . . ?
C12 Fe1 C10 C11 37.6(3) . . . . ?
C8 N1 C9 C10 -175.5(4) . . . . ?
Pd1 N1 C9 C10 5.1(5) . . . . ?
C14 C10 C9 N1 -178.1(5) . . . . ?
C11 C10 C9 N1 -4.1(6) . . . . ?
Fe1 C10 C9 N1 -85.4(5) . . . . ?
C1 C6 C5 C4 1.8(7) . . . . ?
S1 C6 C5 C4 177.1(4) . . . . ?
C9 C10 C14 C13 175.2(5) . . . . ?
C11 C10 C14 C13 0.9(5) . . . . ?
Fe1 C10 C14 C13 60.3(3) . . . . ?
C9 C10 C14 Fe1 114.9(6) . . . . ?
C11 C10 C14 Fe1 -59.4(3) . . . . ?
C18 Fe1 C14 C13 159.2(3) . . . . ?
C10 Fe1 C14 C13 -117.7(4) . . . . ?
C15 Fe1 C14 C13 45.2(8) . . . . ?
C19 Fe1 C14 C13 -166.9(4) . . . . ?
C16 Fe1 C14 C13 77.1(4) . . . . ?
C17 Fe1 C14 C13 117.3(3) . . . . ?
C11 Fe1 C14 C13 -79.9(3) . . . . ?
C12 Fe1 C14 C13 -36.6(3) . . . . ?
C18 Fe1 C14 C10 -83.1(4) . . . . ?
C15 Fe1 C14 C10 162.9(7) . . . . ?
C19 Fe1 C14 C10 -49.1(6) . . . . ?
C16 Fe1 C14 C10 -165.2(3) . . . . ?
C13 Fe1 C14 C10 117.7(4) . . . . ?
C17 Fe1 C14 C10 -125.0(3) . . . . ?
C11 Fe1 C14 C10 37.8(3) . . . . ?
C12 Fe1 C14 C10 81.1(3) . . . . ?
C6 S1 C7 C8 -66.9(4) . . . . ?
Pd1 S1 C7 C8 40.9(4) . . . . ?
C18 Fe1 C16 C17 -37.9(3) . . . . ?
C10 Fe1 C16 C17 36.9(9) . . . . ?
C15 Fe1 C16 C17 -120.1(5) . . . . ?
C14 Fe1 C16 C17 73.5(4) . . . . ?
C19 Fe1 C16 C17 -81.9(4) . . . . ?
C13 Fe1 C16 C17 115.4(4) . . . . ?
C11 Fe1 C16 C17 -164.2(4) . . . . ?
C12 Fe1 C16 C17 159.1(3) . . . . ?
C18 Fe1 C16 C15 82.2(4) . . . . ?
C10 Fe1 C16 C15 157.0(7) . . . . ?
C14 Fe1 C16 C15 -166.4(3) . . . . ?
C19 Fe1 C16 C15 38.2(3) . . . . ?
C13 Fe1 C16 C15 -124.5(4) . . . . ?
C17 Fe1 C16 C15 120.1(5) . . . . ?
C11 Fe1 C16 C15 -44.1(6) . . . . ?
C12 Fe1 C16 C15 -80.8(4) . . . . ?
C9 N1 C8 C7 -147.4(4) . . . . ?
Pd1 N1 C8 C7 31.9(5) . . . . ?
S1 C7 C8 N1 -50.4(5) . . . . ?
C5 C6 C1 C2 -2.2(8) . . . . ?
S1 C6 C1 C2 -177.5(4) . . . . ?
C10 C14 C13 C12 -1.2(5) . . . . ?
Fe1 C14 C13 C12 58.4(3) . . . . ?
C10 C14 C13 Fe1 -59.5(3) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
Fe1 C12 C13 C14 -58.3(3) . . . . ?
C11 C12 C13 Fe1 59.3(3) . . . . ?
C18 Fe1 C13 C14 -46.2(6) . . . . ?
C10 Fe1 C13 C14 39.2(3) . . . . ?
C15 Fe1 C13 C14 -165.2(3) . . . . ?
C19 Fe1 C13 C14 159.8(7) . . . . ?
C16 Fe1 C13 C14 -123.4(3) . . . . ?
C17 Fe1 C13 C14 -80.8(4) . . . . ?
C11 Fe1 C13 C14 84.0(3) . . . . ?
C12 Fe1 C13 C14 121.6(4) . . . . ?
C18 Fe1 C13 C12 -167.8(5) . . . . ?
C10 Fe1 C13 C12 -82.4(3) . . . . ?
C15 Fe1 C13 C12 73.3(4) . . . . ?
C14 Fe1 C13 C12 -121.6(4) . . . . ?
C19 Fe1 C13 C12 38.2(9) . . . . ?
C16 Fe1 C13 C12 115.0(4) . . . . ?
C17 Fe1 C13 C12 157.6(3) . . . . ?
C11 Fe1 C13 C12 -37.6(3) . . . . ?
C17 C16 C15 C19 -0.7(6) . . . . ?
Fe1 C16 C15 C19 -60.1(3) . . . . ?
C17 C16 C15 Fe1 59.4(4) . . . . ?
C18 Fe1 C15 C16 -80.2(4) . . . . ?
C10 Fe1 C15 C16 -165.3(4) . . . . ?
C14 Fe1 C15 C16 41.3(9) . . . . ?
C19 Fe1 C15 C16 -118.3(5) . . . . ?
C13 Fe1 C15 C16 76.2(4) . . . . ?
C17 Fe1 C15 C16 -36.8(3) . . . . ?
C11 Fe1 C15 C16 159.8(3) . . . . ?
C12 Fe1 C15 C16 117.3(3) . . . . ?
C18 Fe1 C15 C19 38.1(3) . . . . ?
C10 Fe1 C15 C19 -47.1(6) . . . . ?
C14 Fe1 C15 C19 159.5(7) . . . . ?
C16 Fe1 C15 C19 118.3(5) . . . . ?
C13 Fe1 C15 C19 -165.6(3) . . . . ?
C17 Fe1 C15 C19 81.4(4) . . . . ?
C11 Fe1 C15 C19 -81.9(3) . . . . ?
C12 Fe1 C15 C19 -124.5(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
Fe1 C16 C17 C18 59.4(4) . . . . ?
C15 C16 C17 Fe1 -59.1(4) . . . . ?
C10 Fe1 C17 C18 73.7(4) . . . . ?
C15 Fe1 C17 C18 -81.3(4) . . . . ?
C14 Fe1 C17 C18 115.9(4) . . . . ?
C19 Fe1 C17 C18 -37.4(3) . . . . ?
C16 Fe1 C17 C18 -118.4(5) . . . . ?
C13 Fe1 C17 C18 157.9(3) . . . . ?
C11 Fe1 C17 C18 36.9(9) . . . . ?
C12 Fe1 C17 C18 -165.4(5) . . . . ?
C18 Fe1 C17 C16 118.4(5) . . . . ?
C10 Fe1 C17 C16 -167.8(3) . . . . ?
C15 Fe1 C17 C16 37.1(3) . . . . ?
C14 Fe1 C17 C16 -125.6(4) . . . . ?
C19 Fe1 C17 C16 81.0(4) . . . . ?
C13 Fe1 C17 C16 -83.6(4) . . . . ?
C11 Fe1 C17 C16 155.4(7) . . . . ?
C12 Fe1 C17 C16 -47.0(7) . . . . ?
C6 C1 C2 C3 0.8(9) . . . . ?
C16 C15 C19 C18 0.7(6) . . . . ?
Fe1 C15 C19 C18 -59.5(3) . . . . ?
C16 C15 C19 Fe1 60.2(4) . . . . ?
C10 Fe1 C19 C18 -83.2(4) . . . . ?
C15 Fe1 C19 C18 118.3(5) . . . . ?
C14 Fe1 C19 C18 -48.1(6) . . . . ?
C16 Fe1 C19 C18 80.3(4) . . . . ?
C13 Fe1 C19 C18 163.3(7) . . . . ?
C17 Fe1 C19 C18 37.0(3) . . . . ?
C11 Fe1 C19 C18 -126.4(3) . . . . ?
C12 Fe1 C19 C18 -166.9(3) . . . . ?
C18 Fe1 C19 C15 -118.3(5) . . . . ?
C10 Fe1 C19 C15 158.5(3) . . . . ?
C14 Fe1 C19 C15 -166.4(4) . . . . ?
C16 Fe1 C19 C15 -38.0(3) . . . . ?
C13 Fe1 C19 C15 45.0(9) . . . . ?
C17 Fe1 C19 C15 -81.3(4) . . . . ?
C11 Fe1 C19 C15 115.3(3) . . . . ?
C12 Fe1 C19 C15 74.8(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
Fe1 C17 C18 C19 60.0(3) . . . . ?
C16 C17 C18 Fe1 -59.9(4) . . . . ?
C15 C19 C18 C17 -0.5(6) . . . . ?
Fe1 C19 C18 C17 -60.3(4) . . . . ?
C15 C19 C18 Fe1 59.8(3) . . . . ?
C10 Fe1 C18 C17 -125.5(3) . . . . ?
C15 Fe1 C18 C17 81.6(4) . . . . ?
C14 Fe1 C18 C17 -81.9(4) . . . . ?
C19 Fe1 C18 C17 119.7(5) . . . . ?
C16 Fe1 C18 C17 37.8(3) . . . . ?
C13 Fe1 C18 C17 -49.3(7) . . . . ?
C11 Fe1 C18 C17 -167.8(3) . . . . ?
C12 Fe1 C18 C17 159.0(7) . . . . ?
C10 Fe1 C18 C19 114.7(3) . . . . ?
C15 Fe1 C18 C19 -38.1(3) . . . . ?
C14 Fe1 C18 C19 158.4(3) . . . . ?
C16 Fe1 C18 C19 -81.9(4) . . . . ?
C13 Fe1 C18 C19 -169.0(5) . . . . ?
C17 Fe1 C18 C19 -119.7(5) . . . . ?
C11 Fe1 C18 C19 72.4(4) . . . . ?
C12 Fe1 C18 C19 39.2(9) . . . . ?
C6 C5 C4 C3 0.1(8) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C5 C4 C3 C2 -1.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kns29m
_audit_block_doi                 10.5517/ccdc.csd.cc1lxw1f
_database_code_depnum_ccdc_archive 'CCDC 1487505'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 Cl Fe N P Pd S'
_chemical_formula_sum            'C37 H33 Cl Fe N P Pd S'
_chemical_formula_weight         752.37

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'
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'
O O 0.0106 0.0060 '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'
_symmetry_space_group_name_hall  '-P 1'

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

_cell_length_a                   10.0905(14)
_cell_length_b                   10.5555(14)
_cell_length_c                   18.524(3)
_cell_angle_alpha                100.307(2)
_cell_angle_beta                 93.349(2)
_cell_angle_gamma                116.254(2)
_cell_volume                     1719.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6397
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      1.453
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764.0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16403
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6044
_reflns_number_gt                5257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.1332P)²+5.4559P] 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         6030
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
C26 C 0.2776(9) 0.3745(9) 0.4043(5) 0.0533(18) Uani 1 1 d . . .
H26 H 0.3460 0.4259 0.4477 0.064 Uiso 1 1 calc R . .
C19 C 0.6978(11) 0.8205(13) 0.0919(6) 0.079(3) Uani 1 1 d . . .
H19 H 0.6855 0.8073 0.0405 0.095 Uiso 1 1 calc R . .
C15 C 0.6583(11) 0.9100(11) 0.1421(8) 0.090(4) Uani 1 1 d . . .
H15 H 0.6166 0.9676 0.1296 0.108 Uiso 1 1 calc R . .
C17 C 0.7514(11) 0.8019(13) 0.2083(6) 0.081(3) Uani 1 1 d . . .
H17 H 0.7822 0.7720 0.2474 0.097 Uiso 1 1 calc R . .
C18 C 0.7575(11) 0.7561(12) 0.1323(7) 0.078(3) Uani 1 1 d . . .
H18 H 0.7954 0.6934 0.1133 0.093 Uiso 1 1 calc R . .
C16 C 0.6927(11) 0.8977(11) 0.2146(7) 0.082(3) Uani 1 1 d . . .
H16 H 0.6783 0.9454 0.2584 0.098 Uiso 1 1 calc R . .
C14 C 0.3628(10) 0.5491(9) 0.0759(4) 0.0558(19) Uani 1 1 d . . .
H14 H 0.3522 0.5405 0.0248 0.067 Uiso 1 1 calc R . .
C12 C 0.4226(8) 0.5259(8) 0.1938(4) 0.0468(16) Uani 1 1 d . . .
H12 H 0.4584 0.4968 0.2318 0.056 Uiso 1 1 calc R . .
C10 C 0.3199(8) 0.6351(8) 0.1299(4) 0.0469(17) Uani 1 1 d . . .
C11 C 0.3583(8) 0.6216(7) 0.2036(4) 0.0412(15) Uani 1 1 d . . .
Pd1 Pd 0.30553(5) 0.74257(5) 0.28110(3) 0.0369(2) Uani 1 1 d . . .
Fe1 Fe 0.54237(12) 0.70093(12) 0.14972(6) 0.0458(3) Uani 1 1 d . . .
P1 P 0.35921(18) 0.64738(19) 0.37081(9) 0.0364(4) Uani 1 1 d . . .
S1 S 0.4129(3) 1.0965(2) 0.11412(12) 0.0595(5) Uani 1 1 d . . .
Cl1 Cl 0.2411(3) 0.9005(2) 0.36175(13) 0.0651(6) Uani 1 1 d . . .
C31 C 0.2564(7) 0.4501(7) 0.3534(4) 0.0394(15) Uani 1 1 d . . .
C37 C 0.3148(8) 0.6980(8) 0.4631(4) 0.0415(15) Uani 1 1 d . . .
C25 C 0.5578(8) 0.7001(8) 0.3886(4) 0.0439(16) Uani 1 1 d . . .
C24 C 0.6533(9) 0.8486(10) 0.4063(5) 0.057(2) Uani 1 1 d . . .
H24 H 0.6142 0.9138 0.4076 0.069 Uiso 1 1 calc R . .
C30 C 0.1456(9) 0.3730(8) 0.2927(5) 0.0526(18) Uani 1 1 d . . .
H30 H 0.1276 0.4210 0.2589 0.063 Uiso 1 1 calc R . .
C8 C 0.2031(9) 0.9199(10) 0.1851(5) 0.059(2) Uani 1 1 d . . .
H8A H 0.1400 0.9187 0.2228 0.071 Uiso 1 1 calc R . .
H8B H 0.1451 0.9008 0.1372 0.071 Uiso 1 1 calc R . .
C33 C 0.1247(10) 0.6886(10) 0.5362(5) 0.065(2) Uani 1 1 d . . .
H33 H 0.0246 0.6610 0.5398 0.078 Uiso 1 1 calc R . .
C7 C 0.3369(10) 1.0672(9) 0.1997(5) 0.057(2) Uani 1 1 d . . .
H7A H 0.4125 1.0735 0.2370 0.068 Uiso 1 1 calc R . .
H7B H 0.3077 1.1416 0.2183 0.068 Uiso 1 1 calc R . .
C32 C 0.1660(8) 0.6609(9) 0.4683(5) 0.0542(19) Uani 1 1 d . . .
H32 H 0.0943 0.6173 0.4257 0.065 Uiso 1 1 calc R . .
C29 C 0.0589(10) 0.2210(10) 0.2818(5) 0.065(2) Uani 1 1 d . . .
H29 H -0.0183 0.1695 0.2418 0.078 Uiso 1 1 calc R . .
C6 C 0.5958(10) 1.2438(9) 0.1415(5) 0.057(2) Uani 1 1 d . . .
C36 C 0.4205(10) 0.7693(11) 0.5265(5) 0.063(2) Uani 1 1 d . . .
H36 H 0.5210 0.7977 0.5235 0.076 Uiso 1 1 calc R . .
C20 C 0.6179(9) 0.6035(11) 0.3857(4) 0.058(2) Uani 1 1 d . . .
H20 H 0.5550 0.5040 0.3736 0.070 Uiso 1 1 calc R . .
C23 C 0.8085(9) 0.9001(13) 0.4220(5) 0.073(3) Uani 1 1 d . . .
H23 H 0.8729 0.9993 0.4347 0.088 Uiso 1 1 calc R . .
C28 C 0.0888(11) 0.1508(9) 0.3298(6) 0.065(2) Uani 1 1 d . . .
H28 H 0.0345 0.0504 0.3215 0.078 Uiso 1 1 calc R . .
C34 C 0.2319(12) 0.7577(11) 0.5998(5) 0.072(3) Uani 1 1 d . . .
H34 H 0.2029 0.7756 0.6458 0.087 Uiso 1 1 calc R . .
C27 C 0.1999(11) 0.2272(9) 0.3913(5) 0.062(2) Uani 1 1 d . . .
H27 H 0.2211 0.1781 0.4235 0.074 Uiso 1 1 calc R . .
C1 C 0.6770(12) 1.2827(14) 0.0868(6) 0.086(3) Uani 1 1 d . . .
H1 H 0.6365 1.2311 0.0380 0.103 Uiso 1 1 calc R . .
C21 C 0.7706(11) 0.6556(14) 0.4007(5) 0.075(3) Uani 1 1 d . . .
H21 H 0.8106 0.5910 0.3989 0.090 Uiso 1 1 calc R . .
C22 C 0.8636(10) 0.8018(15) 0.4183(5) 0.081(3) Uani 1 1 d . . .
H22 H 0.9664 0.8352 0.4280 0.097 Uiso 1 1 calc R . .
C3 C 0.8803(14) 1.4723(14) 0.1714(8) 0.094(3) Uani 1 1 d . . .
H3 H 0.9770 1.5483 0.1807 0.112 Uiso 1 1 calc R . .
C2 C 0.8138(14) 1.3936(16) 0.1015(7) 0.104(4) Uani 1 1 d . . .
H2 H 0.8660 1.4183 0.0623 0.125 Uiso 1 1 calc R . .
C5 C 0.6608(13) 1.3241(12) 0.2138(6) 0.081(3) Uani 1 1 d . . .
H5 H 0.6082 1.3009 0.2531 0.098 Uiso 1 1 calc R . .
C35 C 0.3765(12) 0.7988(13) 0.5952(5) 0.080(3) Uani 1 1 d . . .
H35 H 0.4479 0.8470 0.6378 0.096 Uiso 1 1 calc R . .
C4 C 0.8012(13) 1.4362(14) 0.2265(7) 0.095(4) Uani 1 1 d . . .
H4 H 0.8436 1.4895 0.2749 0.114 Uiso 1 1 calc R . .
N1 N 0.2482(7) 0.8055(7) 0.1856(4) 0.0467(14) Uani 1 1 d . . .
C9 C 0.2648(8) 0.7391(9) 0.1251(4) 0.0506(18) Uani 1 1 d . . .
H9 H 0.2423 0.7568 0.0797 0.061 Uiso 1 1 calc R . .
C13 C 0.4238(10) 0.4809(9) 0.1162(5) 0.058(2) Uani 1 1 d . . .
H13 H 0.4593 0.4170 0.0957 0.069 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
C26 C27 1.363(12) . ?
C26 C31 1.402(10) . ?
C26 H26 0.9300 . ?
C19 C18 1.371(15) . ?
C19 C15 1.406(16) . ?
C19 Fe1 2.031(9) . ?
C19 H19 0.9300 . ?
C15 C16 1.410(17) . ?
C15 Fe1 2.026(9) . ?
C15 H15 0.9300 . ?
C17 C16 1.372(16) . ?
C17 C18 1.417(15) . ?
C17 Fe1 2.023(10) . ?
C17 H17 0.9300 . ?
C18 Fe1 2.046(10) . ?
C18 H18 0.9300 . ?
C16 Fe1 2.041(10) . ?
C16 H16 0.9300 . ?
C14 C13 1.410(12) . ?
C14 C10 1.444(12) . ?
C14 Fe1 2.020(8) . ?
C14 H14 0.9300 . ?
C12 C11 1.415(10) . ?
C12 C13 1.434(11) . ?
C12 Fe1 2.055(7) . ?
C12 H12 0.9300 . ?
C10 C11 1.445(10) . ?
C10 C9 1.447(11) . ?
C10 Fe1 2.022(8) . ?
C11 Pd1 2.003(7) . ?
C11 Fe1 2.070(7) . ?
Pd1 N1 2.131(6) . ?
Pd1 P1 2.2445(17) . ?
Pd1 Cl1 2.370(2) . ?
Fe1 C13 2.037(8) . ?
P1 C25 1.817(7) . ?
P1 C31 1.824(7) . ?
P1 C37 1.839(7) . ?
S1 C6 1.775(9) . ?
S1 C7 1.817(8) . ?
C31 C30 1.377(11) . ?
C37 C36 1.382(11) . ?
C37 C32 1.389(10) . ?
C25 C24 1.391(12) . ?
C25 C20 1.394(11) . ?
C24 C23 1.404(12) . ?
C24 H24 0.9300 . ?
C30 C29 1.415(12) . ?
C30 H30 0.9300 . ?
C8 N1 1.468(10) . ?
C8 C7 1.505(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C33 C32 1.370(12) . ?
C33 C34 1.391(14) . ?
C33 H33 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C32 H32 0.9300 . ?
C29 C28 1.353(14) . ?
C29 H29 0.9300 . ?
C6 C1 1.347(13) . ?
C6 C5 1.392(14) . ?
C36 C35 1.400(12) . ?
C36 H36 0.9300 . ?
C20 C21 1.378(12) . ?
C20 H20 0.9300 . ?
C23 C22 1.372(16) . ?
C23 H23 0.9300 . ?
C28 C27 1.388(14) . ?
C28 H28 0.9300 . ?
C34 C35 1.339(14) . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C1 C2 1.328(16) . ?
C1 H1 0.9300 . ?
C21 C22 1.368(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C3 C4 1.338(17) . ?
C3 C2 1.355(17) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C5 C4 1.357(15) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C4 H4 0.9300 . ?
N1 C9 1.272(10) . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?

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
C27 C26 C31 121.2(8) . . ?
C27 C26 H26 119.4 . . ?
C31 C26 H26 119.4 . . ?
C18 C19 C15 107.7(10) . . ?
C18 C19 Fe1 70.9(6) . . ?
C15 C19 Fe1 69.5(5) . . ?
C18 C19 H19 126.1 . . ?
C15 C19 H19 126.1 . . ?
Fe1 C19 H19 125.0 . . ?
C19 C15 C16 108.4(9) . . ?
C19 C15 Fe1 69.9(6) . . ?
C16 C15 Fe1 70.3(6) . . ?
C19 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
Fe1 C15 H15 125.6 . . ?
C16 C17 C18 108.9(10) . . ?
C16 C17 Fe1 71.0(6) . . ?
C18 C17 Fe1 70.5(6) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 H17 125.6 . . ?
Fe1 C17 H17 124.6 . . ?
C19 C18 C17 108.0(10) . . ?
C19 C18 Fe1 69.8(5) . . ?
C17 C18 Fe1 68.7(6) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 127.0 . . ?
C17 C16 C15 107.0(10) . . ?
C17 C16 Fe1 69.6(6) . . ?
C15 C16 Fe1 69.2(6) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
Fe1 C16 H16 126.3 . . ?
C13 C14 C10 106.1(7) . . ?
C13 C14 Fe1 70.3(5) . . ?
C10 C14 Fe1 69.1(4) . . ?
C13 C14 H14 126.9 . . ?
C10 C14 H14 126.9 . . ?
Fe1 C14 H14 125.2 . . ?
C11 C12 C13 109.2(7) . . ?
C11 C12 Fe1 70.5(4) . . ?
C13 C12 Fe1 68.8(4) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
Fe1 C12 H12 126.9 . . ?
C14 C10 C11 109.7(7) . . ?
C14 C10 C9 133.2(7) . . ?
C11 C10 C9 116.7(7) . . ?
C14 C10 Fe1 69.0(5) . . ?
C11 C10 Fe1 71.1(4) . . ?
C9 C10 Fe1 120.3(5) . . ?
C12 C11 C10 105.8(6) . . ?
C12 C11 Pd1 142.8(6) . . ?
C10 C11 Pd1 111.4(5) . . ?
C12 C11 Fe1 69.4(4) . . ?
C10 C11 Fe1 67.6(4) . . ?
Pd1 C11 Fe1 125.0(3) . . ?
C11 Pd1 N1 80.9(3) . . ?
C11 Pd1 P1 92.0(2) . . ?
N1 Pd1 P1 172.07(19) . . ?
C11 Pd1 Cl1 173.1(2) . . ?
N1 Pd1 Cl1 92.36(18) . . ?
P1 Pd1 Cl1 94.80(7) . . ?
C14 Fe1 C10 41.9(3) . . ?
C14 Fe1 C17 158.8(5) . . ?
C10 Fe1 C17 157.3(4) . . ?
C14 Fe1 C15 124.0(5) . . ?
C10 Fe1 C15 110.3(4) . . ?
C17 Fe1 C15 67.0(5) . . ?
C14 Fe1 C19 107.9(4) . . ?
C10 Fe1 C19 126.2(4) . . ?
C17 Fe1 C19 67.6(4) . . ?
C15 Fe1 C19 40.6(5) . . ?
C14 Fe1 C13 40.7(3) . . ?
C10 Fe1 C13 68.4(3) . . ?
C17 Fe1 C13 122.6(4) . . ?
C15 Fe1 C13 158.8(5) . . ?
C19 Fe1 C13 121.9(4) . . ?
C14 Fe1 C16 160.2(5) . . ?
C10 Fe1 C16 123.6(4) . . ?
C17 Fe1 C16 39.5(5) . . ?
C15 Fe1 C16 40.6(5) . . ?
C19 Fe1 C16 68.2(5) . . ?
C13 Fe1 C16 158.1(5) . . ?
C14 Fe1 C18 122.7(4) . . ?
C10 Fe1 C18 161.0(4) . . ?
C17 Fe1 C18 40.8(4) . . ?
C15 Fe1 C18 66.8(4) . . ?
C19 Fe1 C18 39.3(4) . . ?
C13 Fe1 C18 107.1(4) . . ?
C16 Fe1 C18 67.5(4) . . ?
C14 Fe1 C12 69.3(3) . . ?
C10 Fe1 C12 68.0(3) . . ?
C17 Fe1 C12 106.2(4) . . ?
C15 Fe1 C12 159.7(5) . . ?
C19 Fe1 C12 156.7(4) . . ?
C13 Fe1 C12 41.0(3) . . ?
C16 Fe1 C12 122.2(4) . . ?
C18 Fe1 C12 121.5(4) . . ?
C14 Fe1 C11 70.5(3) . . ?
C10 Fe1 C11 41.3(3) . . ?
C17 Fe1 C11 120.2(4) . . ?
C15 Fe1 C11 125.1(4) . . ?
C19 Fe1 C11 162.6(4) . . ?
C13 Fe1 C11 68.9(3) . . ?
C16 Fe1 C11 107.0(4) . . ?
C18 Fe1 C11 156.1(4) . . ?
C12 Fe1 C11 40.1(3) . . ?
C25 P1 C31 108.1(3) . . ?
C25 P1 C37 103.7(3) . . ?
C31 P1 C37 100.4(3) . . ?
C25 P1 Pd1 111.9(2) . . ?
C31 P1 Pd1 114.6(2) . . ?
C37 P1 Pd1 117.0(2) . . ?
C6 S1 C7 105.7(4) . . ?
C30 C31 C26 118.3(7) . . ?
C30 C31 P1 120.1(5) . . ?
C26 C31 P1 121.4(6) . . ?
C36 C37 C32 119.1(7) . . ?
C36 C37 P1 123.7(6) . . ?
C32 C37 P1 117.2(6) . . ?
C24 C25 C20 119.4(7) . . ?
C24 C25 P1 115.9(6) . . ?
C20 C25 P1 124.8(6) . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C31 C30 C29 120.2(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N1 C8 C7 111.4(6) . . ?
N1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C8 C7 S1 109.6(6) . . ?
C8 C7 H7A 109.8 . . ?
S1 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
S1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C33 C32 C37 119.9(8) . . ?
C33 C32 H32 120.0 . . ?
C37 C32 H32 120.0 . . ?
C28 C29 C30 119.8(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C1 C6 C5 117.5(9) . . ?
C1 C6 S1 116.5(8) . . ?
C5 C6 S1 126.0(7) . . ?
C37 C36 C35 120.1(8) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C21 C20 C25 119.9(9) . . ?
C21 C20 H20 120.1 . . ?
C25 C20 H20 120.1 . . ?
C22 C23 C24 118.9(10) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C29 C28 C27 120.6(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C26 C27 C28 119.7(8) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C2 C1 C6 121.0(11) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C22 C21 C20 120.3(10) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C4 C3 C2 117.4(12) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C1 C2 C3 122.6(12) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C5 C6 119.6(10) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C34 C35 C36 120.2(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C3 C4 C5 121.8(12) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C9 N1 C8 119.8(6) . . ?
C9 N1 Pd1 113.6(5) . . ?
C8 N1 Pd1 126.5(5) . . ?
N1 C9 C10 117.2(7) . . ?
N1 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C14 C13 C12 109.1(7) . . ?
C14 C13 Fe1 69.0(5) . . ?
C12 C13 Fe1 70.1(4) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Fe1 C13 H13 127.0 . . ?

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
C18 C19 C15 C16 -1.0(11) . . . . ?
Fe1 C19 C15 C16 60.0(7) . . . . ?
C18 C19 C15 Fe1 -61.0(7) . . . . ?
C15 C19 C18 C17 1.8(11) . . . . ?
Fe1 C19 C18 C17 -58.3(7) . . . . ?
C15 C19 C18 Fe1 60.1(6) . . . . ?
C16 C17 C18 C19 -2.0(12) . . . . ?
Fe1 C17 C18 C19 58.9(7) . . . . ?
C16 C17 C18 Fe1 -60.9(7) . . . . ?
C18 C17 C16 C15 1.3(11) . . . . ?
Fe1 C17 C16 C15 -59.3(7) . . . . ?
C18 C17 C16 Fe1 60.6(7) . . . . ?
C19 C15 C16 C17 -0.2(11) . . . . ?
Fe1 C15 C16 C17 59.5(7) . . . . ?
C19 C15 C16 Fe1 -59.7(7) . . . . ?
C13 C14 C10 C11 1.3(9) . . . . ?
Fe1 C14 C10 C11 -59.6(5) . . . . ?
C13 C14 C10 C9 173.3(8) . . . . ?
Fe1 C14 C10 C9 112.4(9) . . . . ?
C13 C14 C10 Fe1 61.0(6) . . . . ?
C13 C12 C11 C10 -0.1(8) . . . . ?
Fe1 C12 C11 C10 57.9(5) . . . . ?
C13 C12 C11 Pd1 -179.2(7) . . . . ?
Fe1 C12 C11 Pd1 -121.2(8) . . . . ?
C13 C12 C11 Fe1 -58.0(5) . . . . ?
C14 C10 C11 C12 -0.8(8) . . . . ?
C9 C10 C11 C12 -174.2(6) . . . . ?
Fe1 C10 C11 C12 -59.1(5) . . . . ?
C14 C10 C11 Pd1 178.7(5) . . . . ?
C9 C10 C11 Pd1 5.2(8) . . . . ?
Fe1 C10 C11 Pd1 120.3(4) . . . . ?
C14 C10 C11 Fe1 58.3(5) . . . . ?
C9 C10 C11 Fe1 -115.1(6) . . . . ?
C12 C11 Pd1 N1 175.0(9) . . . . ?
C10 C11 Pd1 N1 -4.1(5) . . . . ?
Fe1 C11 Pd1 N1 72.8(4) . . . . ?
C12 C11 Pd1 P1 -8.6(9) . . . . ?
C10 C11 Pd1 P1 172.3(5) . . . . ?
Fe1 C11 Pd1 P1 -110.8(4) . . . . ?
C12 C11 Pd1 Cl1 162.7(12) . . . . ?
C10 C11 Pd1 Cl1 -16(2) . . . . ?
Fe1 C11 Pd1 Cl1 60.5(19) . . . . ?
C13 C14 Fe1 C10 -116.9(7) . . . . ?
C13 C14 Fe1 C17 44.4(12) . . . . ?
C10 C14 Fe1 C17 161.3(10) . . . . ?
C13 C14 Fe1 C15 160.2(6) . . . . ?
C10 C14 Fe1 C15 -82.9(6) . . . . ?
C13 C14 Fe1 C19 118.4(6) . . . . ?
C10 C14 Fe1 C19 -124.7(5) . . . . ?
C10 C14 Fe1 C13 116.9(7) . . . . ?
C13 C14 Fe1 C16 -166.3(10) . . . . ?
C10 C14 Fe1 C16 -49.4(12) . . . . ?
C13 C14 Fe1 C18 77.8(6) . . . . ?
C10 C14 Fe1 C18 -165.3(5) . . . . ?
C13 C14 Fe1 C12 -37.1(5) . . . . ?
C10 C14 Fe1 C12 79.8(5) . . . . ?
C13 C14 Fe1 C11 -79.9(5) . . . . ?
C10 C14 Fe1 C11 37.0(4) . . . . ?
C11 C10 Fe1 C14 120.8(6) . . . . ?
C9 C10 Fe1 C14 -128.6(8) . . . . ?
C14 C10 Fe1 C17 -162.5(10) . . . . ?
C11 C10 Fe1 C17 -41.6(11) . . . . ?
C9 C10 Fe1 C17 68.9(12) . . . . ?
C14 C10 Fe1 C15 118.6(6) . . . . ?
C11 C10 Fe1 C15 -120.5(6) . . . . ?
C9 C10 Fe1 C15 -10.0(8) . . . . ?
C14 C10 Fe1 C19 75.8(7) . . . . ?
C11 C10 Fe1 C19 -163.4(5) . . . . ?
C9 C10 Fe1 C19 -52.9(8) . . . . ?
C14 C10 Fe1 C13 -38.7(5) . . . . ?
C11 C10 Fe1 C13 82.1(5) . . . . ?
C9 C10 Fe1 C13 -167.3(7) . . . . ?
C14 C10 Fe1 C16 162.0(6) . . . . ?
C11 C10 Fe1 C16 -77.1(6) . . . . ?
C9 C10 Fe1 C16 33.4(8) . . . . ?
C14 C10 Fe1 C18 40.9(13) . . . . ?
C11 C10 Fe1 C18 161.8(11) . . . . ?
C9 C10 Fe1 C18 -87.7(13) . . . . ?
C14 C10 Fe1 C12 -83.0(5) . . . . ?
C11 C10 Fe1 C12 37.8(4) . . . . ?
C9 C10 Fe1 C12 148.3(7) . . . . ?
C14 C10 Fe1 C11 -120.8(6) . . . . ?
C9 C10 Fe1 C11 110.5(8) . . . . ?
C16 C17 Fe1 C14 164.3(9) . . . . ?
C18 C17 Fe1 C14 45.2(13) . . . . ?
C16 C17 Fe1 C10 -49.6(13) . . . . ?
C18 C17 Fe1 C10 -168.6(8) . . . . ?
C16 C17 Fe1 C15 38.4(7) . . . . ?
C18 C17 Fe1 C15 -80.6(7) . . . . ?
C16 C17 Fe1 C19 82.5(7) . . . . ?
C18 C17 Fe1 C19 -36.5(7) . . . . ?
C16 C17 Fe1 C13 -163.0(6) . . . . ?
C18 C17 Fe1 C13 78.0(7) . . . . ?
C18 C17 Fe1 C16 -119.0(10) . . . . ?
C16 C17 Fe1 C18 119.0(10) . . . . ?
C16 C17 Fe1 C12 -121.3(7) . . . . ?
C18 C17 Fe1 C12 119.7(6) . . . . ?
C16 C17 Fe1 C11 -80.0(7) . . . . ?
C18 C17 Fe1 C11 160.9(6) . . . . ?
C19 C15 Fe1 C14 -77.5(7) . . . . ?
C16 C15 Fe1 C14 163.3(6) . . . . ?
C19 C15 Fe1 C10 -122.4(6) . . . . ?
C16 C15 Fe1 C10 118.4(6) . . . . ?
C19 C15 Fe1 C17 81.8(7) . . . . ?
C16 C15 Fe1 C17 -37.4(6) . . . . ?
C16 C15 Fe1 C19 -119.2(9) . . . . ?
C19 C15 Fe1 C13 -39.9(13) . . . . ?
C16 C15 Fe1 C13 -159.1(10) . . . . ?
C19 C15 Fe1 C16 119.2(9) . . . . ?
C19 C15 Fe1 C18 37.4(6) . . . . ?
C16 C15 Fe1 C18 -81.9(7) . . . . ?
C19 C15 Fe1 C12 156.1(10) . . . . ?
C16 C15 Fe1 C12 36.9(13) . . . . ?
C19 C15 Fe1 C11 -166.5(6) . . . . ?
C16 C15 Fe1 C11 74.3(7) . . . . ?
C18 C19 Fe1 C14 -120.1(7) . . . . ?
C15 C19 Fe1 C14 121.7(7) . . . . ?
C18 C19 Fe1 C10 -162.9(6) . . . . ?
C15 C19 Fe1 C10 78.9(8) . . . . ?
C18 C19 Fe1 C17 37.8(7) . . . . ?
C15 C19 Fe1 C17 -80.4(8) . . . . ?
C18 C19 Fe1 C15 118.2(10) . . . . ?
C18 C19 Fe1 C13 -77.6(8) . . . . ?
C15 C19 Fe1 C13 164.2(6) . . . . ?
C18 C19 Fe1 C16 80.6(8) . . . . ?
C15 C19 Fe1 C16 -37.7(7) . . . . ?
C15 C19 Fe1 C18 -118.2(10) . . . . ?
C18 C19 Fe1 C12 -41.0(13) . . . . ?
C15 C19 Fe1 C12 -159.2(9) . . . . ?
C18 C19 Fe1 C11 158.0(11) . . . . ?
C15 C19 Fe1 C11 39.8(16) . . . . ?
C17 C16 Fe1 C14 -163.2(10) . . . . ?
C15 C16 Fe1 C14 -44.8(14) . . . . ?
C17 C16 Fe1 C10 159.4(6) . . . . ?
C15 C16 Fe1 C10 -82.2(7) . . . . ?
C15 C16 Fe1 C17 118.4(9) . . . . ?
C17 C16 Fe1 C15 -118.4(9) . . . . ?
C17 C16 Fe1 C19 -80.7(7) . . . . ?
C15 C16 Fe1 C19 37.7(6) . . . . ?
C17 C16 Fe1 C13 41.4(13) . . . . ?
C15 C16 Fe1 C13 159.8(9) . . . . ?
C17 C16 Fe1 C18 -38.2(7) . . . . ?
C15 C16 Fe1 C18 80.2(7) . . . . ?
C17 C16 Fe1 C12 75.8(7) . . . . ?
C15 C16 Fe1 C12 -165.8(6) . . . . ?
C17 C16 Fe1 C11 117.1(6) . . . . ?
C15 C16 Fe1 C11 -124.6(6) . . . . ?
C19 C18 Fe1 C14 78.0(8) . . . . ?
C17 C18 Fe1 C14 -162.2(6) . . . . ?
C19 C18 Fe1 C10 46.7(15) . . . . ?
C17 C18 Fe1 C10 166.4(10) . . . . ?
C19 C18 Fe1 C17 -119.7(10) . . . . ?
C19 C18 Fe1 C15 -38.6(7) . . . . ?
C17 C18 Fe1 C15 81.2(8) . . . . ?
C17 C18 Fe1 C19 119.7(10) . . . . ?
C19 C18 Fe1 C13 119.8(7) . . . . ?
C17 C18 Fe1 C13 -120.5(7) . . . . ?
C19 C18 Fe1 C16 -82.7(8) . . . . ?
C17 C18 Fe1 C16 37.0(7) . . . . ?
C19 C18 Fe1 C12 162.3(6) . . . . ?
C17 C18 Fe1 C12 -78.0(7) . . . . ?
C19 C18 Fe1 C11 -163.9(8) . . . . ?
C17 C18 Fe1 C11 -44.2(12) . . . . ?
C11 C12 Fe1 C14 -84.0(5) . . . . ?
C13 C12 Fe1 C14 36.8(5) . . . . ?
C11 C12 Fe1 C10 -38.9(4) . . . . ?
C13 C12 Fe1 C10 81.9(5) . . . . ?
C11 C12 Fe1 C17 117.9(5) . . . . ?
C13 C12 Fe1 C17 -121.4(6) . . . . ?
C11 C12 Fe1 C15 50.5(12) . . . . ?
C13 C12 Fe1 C15 171.3(10) . . . . ?
C11 C12 Fe1 C19 -171.3(9) . . . . ?
C13 C12 Fe1 C19 -50.5(11) . . . . ?
C11 C12 Fe1 C13 -120.8(7) . . . . ?
C11 C12 Fe1 C16 77.9(6) . . . . ?
C13 C12 Fe1 C16 -161.3(6) . . . . ?
C11 C12 Fe1 C18 159.5(5) . . . . ?
C13 C12 Fe1 C18 -79.7(6) . . . . ?
C13 C12 Fe1 C11 120.8(7) . . . . ?
C12 C11 Fe1 C14 80.7(5) . . . . ?
C10 C11 Fe1 C14 -37.4(5) . . . . ?
Pd1 C11 Fe1 C14 -138.5(5) . . . . ?
C12 C11 Fe1 C10 118.1(6) . . . . ?
Pd1 C11 Fe1 C10 -101.1(6) . . . . ?
C12 C11 Fe1 C17 -79.1(6) . . . . ?
C10 C11 Fe1 C17 162.8(6) . . . . ?
Pd1 C11 Fe1 C17 61.7(6) . . . . ?
C12 C11 Fe1 C15 -160.9(6) . . . . ?
C10 C11 Fe1 C15 81.0(6) . . . . ?
Pd1 C11 Fe1 C15 -20.1(7) . . . . ?
C12 C11 Fe1 C19 168.5(12) . . . . ?
C10 C11 Fe1 C19 50.4(14) . . . . ?
Pd1 C11 Fe1 C19 -50.6(14) . . . . ?
C12 C11 Fe1 C13 37.2(5) . . . . ?
C10 C11 Fe1 C13 -80.9(5) . . . . ?
Pd1 C11 Fe1 C13 178.1(5) . . . . ?
C12 C11 Fe1 C16 -120.0(6) . . . . ?
C10 C11 Fe1 C16 121.9(6) . . . . ?
Pd1 C11 Fe1 C16 20.8(6) . . . . ?
C12 C11 Fe1 C18 -47.4(10) . . . . ?
C10 C11 Fe1 C18 -165.5(9) . . . . ?
Pd1 C11 Fe1 C18 93.5(9) . . . . ?
C10 C11 Fe1 C12 -118.1(6) . . . . ?
Pd1 C11 Fe1 C12 140.9(7) . . . . ?
C11 Pd1 P1 C25 67.2(3) . . . . ?
N1 Pd1 P1 C25 93.9(12) . . . . ?
Cl1 Pd1 P1 C25 -111.7(3) . . . . ?
C11 Pd1 P1 C31 -56.3(3) . . . . ?
N1 Pd1 P1 C31 -29.7(12) . . . . ?
Cl1 Pd1 P1 C31 124.7(2) . . . . ?
C11 Pd1 P1 C37 -173.4(3) . . . . ?
N1 Pd1 P1 C37 -146.7(12) . . . . ?
Cl1 Pd1 P1 C37 7.7(3) . . . . ?
C27 C26 C31 C30 5.5(11) . . . . ?
C27 C26 C31 P1 179.6(6) . . . . ?
C25 P1 C31 C30 -131.5(6) . . . . ?
C37 P1 C31 C30 120.2(6) . . . . ?
Pd1 P1 C31 C30 -6.0(7) . . . . ?
C25 P1 C31 C26 54.5(7) . . . . ?
C37 P1 C31 C26 -53.8(6) . . . . ?
Pd1 P1 C31 C26 180.0(5) . . . . ?
C25 P1 C37 C36 4.2(8) . . . . ?
C31 P1 C37 C36 115.9(7) . . . . ?
Pd1 P1 C37 C36 -119.5(7) . . . . ?
C25 P1 C37 C32 -175.5(6) . . . . ?
C31 P1 C37 C32 -63.8(6) . . . . ?
Pd1 P1 C37 C32 60.8(6) . . . . ?
C31 P1 C25 C24 -177.3(6) . . . . ?
C37 P1 C25 C24 -71.4(6) . . . . ?
Pd1 P1 C25 C24 55.5(6) . . . . ?
C31 P1 C25 C20 2.7(7) . . . . ?
C37 P1 C25 C20 108.6(7) . . . . ?
Pd1 P1 C25 C20 -124.4(6) . . . . ?
C20 C25 C24 C23 -0.9(12) . . . . ?
P1 C25 C24 C23 179.1(6) . . . . ?
C26 C31 C30 C29 -1.6(12) . . . . ?
P1 C31 C30 C29 -175.8(6) . . . . ?
N1 C8 C7 S1 81.9(7) . . . . ?
C6 S1 C7 C8 -163.4(6) . . . . ?
C34 C33 C32 C37 2.0(14) . . . . ?
C36 C37 C32 C33 -3.2(13) . . . . ?
P1 C37 C32 C33 176.4(7) . . . . ?
C31 C30 C29 C28 -2.3(13) . . . . ?
C7 S1 C6 C1 177.9(8) . . . . ?
C7 S1 C6 C5 -3.7(9) . . . . ?
C32 C37 C36 C35 2.2(14) . . . . ?
P1 C37 C36 C35 -177.5(8) . . . . ?
C24 C25 C20 C21 0.5(12) . . . . ?
P1 C25 C20 C21 -179.6(6) . . . . ?
C25 C24 C23 C22 1.2(13) . . . . ?
C30 C29 C28 C27 2.5(13) . . . . ?
C32 C33 C34 C35 0.4(16) . . . . ?
C31 C26 C27 C28 -5.4(13) . . . . ?
C29 C28 C27 C26 1.3(13) . . . . ?
C5 C6 C1 C2 0.0(17) . . . . ?
S1 C6 C1 C2 178.5(11) . . . . ?
C25 C20 C21 C22 -0.2(13) . . . . ?
C20 C21 C22 C23 0.4(15) . . . . ?
C24 C23 C22 C21 -0.9(15) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C4 C3 C2 C1 -1(2) . . . . ?
C1 C6 C5 C4 -0.3(16) . . . . ?
S1 C6 C5 C4 -178.7(9) . . . . ?
C33 C34 C35 C36 -1.5(17) . . . . ?
C37 C36 C35 C34 0.2(17) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C7 C8 N1 C9 -93.1(9) . . . . ?
C7 C8 N1 Pd1 82.6(7) . . . . ?
C11 Pd1 N1 C9 2.8(5) . . . . ?
P1 Pd1 N1 C9 -24.2(15) . . . . ?
Cl1 Pd1 N1 C9 -178.7(5) . . . . ?
C11 Pd1 N1 C8 -173.1(6) . . . . ?
P1 Pd1 N1 C8 159.9(9) . . . . ?
Cl1 Pd1 N1 C8 5.4(6) . . . . ?
C8 N1 C9 C10 175.6(6) . . . . ?
Pd1 N1 C9 C10 -0.7(9) . . . . ?
C14 C10 C9 N1 -174.6(8) . . . . ?
C11 C10 C9 N1 -3.0(10) . . . . ?
Fe1 C10 C9 N1 -85.8(8) . . . . ?
C10 C14 C13 C12 -1.4(9) . . . . ?
Fe1 C14 C13 C12 58.8(6) . . . . ?
C10 C14 C13 Fe1 -60.2(5) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
Fe1 C12 C13 C14 -58.1(6) . . . . ?
C11 C12 C13 Fe1 59.1(5) . . . . ?
C10 Fe1 C13 C14 39.8(5) . . . . ?
C17 Fe1 C13 C14 -162.5(6) . . . . ?
C15 Fe1 C13 C14 -50.9(12) . . . . ?
C19 Fe1 C13 C14 -80.3(6) . . . . ?
C16 Fe1 C13 C14 167.5(10) . . . . ?
C18 Fe1 C13 C14 -120.6(6) . . . . ?
C12 Fe1 C13 C14 120.7(7) . . . . ?
C11 Fe1 C13 C14 84.3(5) . . . . ?
C14 Fe1 C13 C12 -120.7(7) . . . . ?
C10 Fe1 C13 C12 -80.9(5) . . . . ?
C17 Fe1 C13 C12 76.7(6) . . . . ?
C15 Fe1 C13 C12 -171.6(9) . . . . ?
C19 Fe1 C13 C12 158.9(5) . . . . ?
C16 Fe1 C13 C12 46.8(12) . . . . ?
C18 Fe1 C13 C12 118.6(6) . . . . ?
C11 Fe1 C13 C12 -36.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.214
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aks1m
_audit_block_doi                 10.5517/ccdc.csd.cc1lxw0d
_database_code_depnum_ccdc_archive 'CCDC 1487504'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Cl Fe N Pd Se'
_chemical_formula_sum            'C19 H18 Cl Fe N Pd Se'
_chemical_formula_weight         537.00

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'
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'
Se Se -0.0929 2.2259 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.203(7)
_cell_length_b                   11.673(8)
_cell_length_c                   17.075(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.083(13)
_cell_angle_gamma                90.00
_cell_volume                     1800(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2972
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      1.982
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7033
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3045
_reflns_number_gt                2608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0904P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3045
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 1.3307(7) 0.2335(6) 0.4623(4) 0.0559(17) Uani 1 1 d . . .
H1 H 1.3857 0.3007 0.4704 0.067 Uiso 1 1 calc R . .
C2 C 1.3916(8) 0.1356(7) 0.4369(5) 0.072(2) Uani 1 1 d . . .
H2 H 1.4867 0.1375 0.4259 0.086 Uiso 1 1 calc R . .
C3 C 1.3122(9) 0.0356(6) 0.4278(4) 0.067(2) Uani 1 1 d . . .
H3 H 1.3554 -0.0315 0.4139 0.080 Uiso 1 1 calc R . .
C4 C 1.1690(8) 0.0346(5) 0.4393(4) 0.0607(17) Uani 1 1 d . . .
H4 H 1.1135 -0.0323 0.4305 0.073 Uiso 1 1 calc R . .
C5 C 1.1075(7) 0.1309(5) 0.4635(4) 0.0509(15) Uani 1 1 d . . .
H5 H 1.0107 0.1292 0.4720 0.061 Uiso 1 1 calc R . .
C6 C 1.1878(6) 0.2310(5) 0.4755(3) 0.0399(13) Uani 1 1 d . . .
C7 C 1.2402(7) 0.4078(5) 0.6026(4) 0.0558(17) Uani 1 1 d . . .
H7A H 1.1539 0.4422 0.5754 0.067 Uiso 1 1 calc R . .
H7B H 1.3312 0.4275 0.5904 0.067 Uiso 1 1 calc R . .
C8 C 1.2325(7) 0.3212(6) 0.6659(5) 0.0578(18) Uani 1 1 d . . .
H8A H 1.2739 0.2494 0.6518 0.069 Uiso 1 1 calc R . .
H8B H 1.2916 0.3471 0.7160 0.069 Uiso 1 1 calc R . .
C9 C 1.0491(7) 0.2836(5) 0.7446(4) 0.0486(15) Uani 1 1 d . . .
H9 H 1.1192 0.2864 0.7917 0.058 Uiso 1 1 calc R . .
C10 C 0.8966(7) 0.2581(5) 0.7433(4) 0.0484(15) Uani 1 1 d . . .
C11 C 0.8010(7) 0.2636(4) 0.6652(4) 0.0423(13) Uani 1 1 d . . .
C12 C 0.6557(8) 0.2419(5) 0.6782(4) 0.0516(16) Uani 1 1 d . . .
H12 H 0.5655 0.2418 0.6369 0.062 Uiso 1 1 calc R . .
C13 C 0.6617(9) 0.2233(5) 0.7589(4) 0.0590(18) Uani 1 1 d . . .
H13 H 0.5758 0.2081 0.7834 0.071 Uiso 1 1 calc R . .
C14 C 0.8081(9) 0.2327(5) 0.8006(5) 0.0606(19) Uani 1 1 d . . .
H14 H 0.8428 0.2231 0.8581 0.073 Uiso 1 1 calc R . .
C15 C 0.8493(8) 0.5277(5) 0.7794(5) 0.065(2) Uani 1 1 d . . .
H15 H 0.9560 0.5356 0.7994 0.078 Uiso 1 1 calc R . .
C16 C 0.7785(8) 0.5376(5) 0.7004(5) 0.0623(19) Uani 1 1 d . . .
H16 H 0.8267 0.5535 0.6551 0.075 Uiso 1 1 calc R . .
C17 C 0.6278(8) 0.5214(6) 0.6961(5) 0.0646(19) Uani 1 1 d . . .
H17 H 0.5507 0.5242 0.6478 0.078 Uiso 1 1 calc R . .
C18 C 0.6068(9) 0.5020(6) 0.7732(6) 0.077(2) Uani 1 1 d . . .
H18 H 0.5112 0.4875 0.7886 0.092 Uiso 1 1 calc R . .
C19 C 0.7440(11) 0.5055(6) 0.8254(5) 0.078(2) Uani 1 1 d . . .
H19 H 0.7618 0.4955 0.8834 0.093 Uiso 1 1 calc R . .
Cl1 Cl 0.70285(18) 0.31628(18) 0.48452(11) 0.0669(5) Uani 1 1 d . . .
Fe1 Fe 0.74283(9) 0.38073(6) 0.74272(5) 0.0413(3) Uani 1 1 d . . .
N1 N 1.0826(5) 0.3025(4) 0.6760(3) 0.0420(12) Uani 1 1 d . . .
Pd1 Pd 0.91066(4) 0.30627(3) 0.58214(3) 0.03891(19) Uani 1 1 d . . .
Se1 Se 1.09902(6) 0.36965(5) 0.50298(4) 0.0443(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.376(8) . ?
C1 C2 1.379(9) . ?
C2 C3 1.370(10) . ?
C3 C4 1.369(10) . ?
C4 C5 1.358(9) . ?
C5 C6 1.377(8) . ?
C6 Se1 1.912(6) . ?
C7 C8 1.492(10) . ?
C7 Se1 1.983(6) . ?
C8 N1 1.439(8) . ?
C9 N1 1.286(8) . ?
C9 C10 1.432(9) . ?
C10 C14 1.418(9) . ?
C10 C11 1.452(9) . ?
C10 Fe1 2.011(6) . ?
C11 C12 1.420(8) . ?
C11 Pd1 1.956(6) . ?
C11 Fe1 2.045(6) . ?
C12 C13 1.386(9) . ?
C12 Fe1 2.036(6) . ?
C13 C14 1.402(11) . ?
C13 Fe1 2.022(6) . ?
C14 Fe1 2.023(7) . ?
C15 C19 1.385(11) . ?
C15 C16 1.386(10) . ?
C15 Fe1 2.014(6) . ?
C16 C17 1.387(9) . ?
C16 Fe1 2.018(6) . ?
C17 C18 1.385(11) . ?
C17 Fe1 2.032(7) . ?
C18 C19 1.399(11) . ?
C18 Fe1 2.023(7) . ?
C19 Fe1 2.026(7) . ?
Cl1 Pd1 2.286(2) . ?
N1 Pd1 2.025(5) . ?
Pd1 Se1 2.5058(14) . ?

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
C6 C1 C2 119.6(6) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 119.9(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 120.3(6) . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 Se1 119.3(4) . . ?
C5 C6 Se1 120.8(4) . . ?
C8 C7 Se1 110.8(4) . . ?
N1 C8 C7 111.7(5) . . ?
N1 C9 C10 115.3(6) . . ?
C14 C10 C9 136.4(6) . . ?
C14 C10 C11 108.4(6) . . ?
C9 C10 C11 115.1(5) . . ?
C14 C10 Fe1 69.9(4) . . ?
C9 C10 Fe1 122.6(4) . . ?
C11 C10 Fe1 70.3(3) . . ?
C12 C11 C10 105.7(6) . . ?
C12 C11 Pd1 142.3(5) . . ?
C10 C11 Pd1 111.8(4) . . ?
C12 C11 Fe1 69.3(3) . . ?
C10 C11 Fe1 67.8(3) . . ?
Pd1 C11 Fe1 122.3(3) . . ?
C13 C12 C11 108.9(7) . . ?
C13 C12 Fe1 69.5(4) . . ?
C11 C12 Fe1 70.0(3) . . ?
C12 C13 C14 110.1(6) . . ?
C12 C13 Fe1 70.6(4) . . ?
C14 C13 Fe1 69.8(4) . . ?
C13 C14 C10 106.8(6) . . ?
C13 C14 Fe1 69.7(4) . . ?
C10 C14 Fe1 69.0(3) . . ?
C19 C15 C16 108.6(7) . . ?
C19 C15 Fe1 70.4(4) . . ?
C16 C15 Fe1 70.1(4) . . ?
C15 C16 C17 108.5(7) . . ?
C15 C16 Fe1 69.8(4) . . ?
C17 C16 Fe1 70.5(4) . . ?
C18 C17 C16 107.0(7) . . ?
C18 C17 Fe1 69.7(4) . . ?
C16 C17 Fe1 69.4(4) . . ?
C17 C18 C19 109.1(7) . . ?
C17 C18 Fe1 70.4(4) . . ?
C19 C18 Fe1 69.9(4) . . ?
C15 C19 C18 106.7(7) . . ?
C15 C19 Fe1 69.5(4) . . ?
C18 C19 Fe1 69.7(4) . . ?
C10 Fe1 C15 107.7(3) . . ?
C10 Fe1 C16 119.0(3) . . ?
C15 Fe1 C16 40.2(3) . . ?
C10 Fe1 C13 68.3(3) . . ?
C15 Fe1 C13 154.4(3) . . ?
C16 Fe1 C13 164.3(3) . . ?
C10 Fe1 C14 41.1(2) . . ?
C15 Fe1 C14 119.6(3) . . ?
C16 Fe1 C14 153.6(3) . . ?
C13 Fe1 C14 40.6(3) . . ?
C10 Fe1 C18 165.1(4) . . ?
C15 Fe1 C18 67.2(3) . . ?
C16 Fe1 C18 66.9(3) . . ?
C13 Fe1 C18 109.7(3) . . ?
C14 Fe1 C18 127.8(3) . . ?
C10 Fe1 C19 126.7(3) . . ?
C15 Fe1 C19 40.1(3) . . ?
C16 Fe1 C19 67.6(3) . . ?
C13 Fe1 C19 120.7(3) . . ?
C14 Fe1 C19 108.2(3) . . ?
C18 Fe1 C19 40.4(3) . . ?
C10 Fe1 C17 152.9(3) . . ?
C15 Fe1 C17 67.6(3) . . ?
C16 Fe1 C17 40.1(3) . . ?
C13 Fe1 C17 127.6(3) . . ?
C14 Fe1 C17 164.8(3) . . ?
C18 Fe1 C17 39.9(3) . . ?
C19 Fe1 C17 67.9(3) . . ?
C10 Fe1 C12 68.9(3) . . ?
C15 Fe1 C12 164.5(3) . . ?
C16 Fe1 C12 127.0(3) . . ?
C13 Fe1 C12 39.9(3) . . ?
C14 Fe1 C12 68.5(3) . . ?
C18 Fe1 C12 119.8(3) . . ?
C19 Fe1 C12 153.9(3) . . ?
C17 Fe1 C12 108.1(3) . . ?
C10 Fe1 C11 41.9(3) . . ?
C15 Fe1 C11 126.7(3) . . ?
C16 Fe1 C11 107.1(3) . . ?
C13 Fe1 C11 68.3(2) . . ?
C14 Fe1 C11 69.8(3) . . ?
C18 Fe1 C11 152.4(3) . . ?
C19 Fe1 C11 164.7(3) . . ?
C17 Fe1 C11 117.9(3) . . ?
C12 Fe1 C11 40.7(2) . . ?
C9 N1 C8 122.6(6) . . ?
C9 N1 Pd1 115.9(4) . . ?
C8 N1 Pd1 121.5(4) . . ?
C11 Pd1 N1 81.6(2) . . ?
C11 Pd1 Cl1 93.8(2) . . ?
N1 Pd1 Cl1 174.53(15) . . ?
C11 Pd1 Se1 166.61(18) . . ?
N1 Pd1 Se1 85.25(16) . . ?
Cl1 Pd1 Se1 99.21(7) . . ?
C6 Se1 C7 99.2(3) . . ?
C6 Se1 Pd1 104.76(17) . . ?
C7 Se1 Pd1 90.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.165
