# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_jh5
_database_code_depnum_ccdc_archive 'CCDC 1857561'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Cl2 Fe2 N2 P2 Pd'
_chemical_formula_sum            'C46 H36 Cl2 Fe2 N2 P2 Pd'
_chemical_formula_weight         967.71

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9445(4)
_cell_length_b                   10.0660(4)
_cell_length_c                   11.2913(4)
_cell_angle_alpha                82.150(2)
_cell_angle_beta                 74.759(2)
_cell_angle_gamma                85.368(2)
_cell_volume                     970.60(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6703
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             488

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.92
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.918

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            14623
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4468
_reflns_number_gt                3791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.5000 0.5000 0.5000 0.01256(7) Uani 1 2 d S . P . .
Fe Fe 0.77134(4) 0.73713(3) 0.68177(3) 0.01492(8) Uani 1 1 d . . . . .
Cl Cl 0.75502(7) 0.42625(7) 0.47335(6) 0.03017(16) Uani 1 1 d . . . . .
P P 0.48356(6) 0.52595(6) 0.70470(5) 0.01225(12) Uani 1 1 d . . . . .
N1 N 0.8825(3) 1.0831(2) 0.7873(2) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.8289(3) 0.9316(2) 0.6378(2) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.6817(3) 0.9166(2) 0.6147(2) 0.0231(5) Uani 1 1 d . . . . .
H2 H 0.5859 0.9600 0.6518 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7059(3) 0.8244(3) 0.5257(2) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.6285 0.7960 0.4923 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8652(3) 0.7823(3) 0.4955(2) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.9122 0.7205 0.4384 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9426(3) 0.8473(2) 0.5643(2) 0.0222(5) Uani 1 1 d . . . . .
H5 H 1.0498 0.8369 0.5621 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6432(3) 0.5736(2) 0.75685(19) 0.0141(5) Uani 1 1 d . . . . .
C7 C 0.8055(3) 0.5344(2) 0.7190(2) 0.0163(5) Uani 1 1 d . . . . .
H7 H 0.8511 0.4738 0.6605 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8856(3) 0.6021(2) 0.7846(2) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.9941 0.5946 0.7774 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7758(3) 0.6826(2) 0.8624(2) 0.0195(5) Uani 1 1 d . . . . .
H9 H 0.7985 0.7382 0.9164 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6272(3) 0.6666(2) 0.8465(2) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.5330 0.7095 0.8877 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8572(3) 1.0153(2) 0.7223(2) 0.0230(5) Uani 1 1 d . . . . .
C12 C 0.4326(3) 0.3598(2) 0.78368(19) 0.0140(5) Uani 1 1 d . . . . .
C13 C 0.5353(3) 0.2738(2) 0.8333(2) 0.0188(5) Uani 1 1 d . . . . .
H13 H 0.6333 0.3036 0.8336 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4947(3) 0.1439(3) 0.8825(2) 0.0243(5) Uani 1 1 d . . . . .
H14 H 0.5653 0.0847 0.9163 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3523(3) 0.0998(2) 0.8827(2) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.3250 0.0110 0.9173 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2494(3) 0.1849(2) 0.8325(2) 0.0199(5) Uani 1 1 d . . . . .
H16 H 0.1515 0.1545 0.8326 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2891(3) 0.3138(2) 0.7825(2) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.2191 0.3718 0.7470 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3293(2) 0.6390(2) 0.7798(2) 0.0145(5) Uani 1 1 d . . . . .
C19 C 0.3009(3) 0.7632(2) 0.7165(2) 0.0173(5) Uani 1 1 d . . . . .
H19 H 0.3560 0.7850 0.6326 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1931(3) 0.8550(2) 0.7749(2) 0.0223(5) Uani 1 1 d . . . . .
H20 H 0.1735 0.9393 0.7311 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1132(3) 0.8242(3) 0.8977(2) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.0390 0.8874 0.9377 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1415(3) 0.7016(3) 0.9618(2) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.0875 0.6810 1.0461 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2488(3) 0.6086(2) 0.9030(2) 0.0185(5) Uani 1 1 d . . . . .
H23 H 0.2673 0.5240 0.9469 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl 2.2959(6) 2_666 ?
Pd Cl 2.2959(6) . ?
Pd P 2.3264(5) . ?
Pd P 2.3265(6) 2_666 ?
Fe C1 2.027(2) . ?
Fe C5 2.035(2) . ?
Fe C6 2.038(2) . ?
Fe C10 2.038(2) . ?
Fe C7 2.042(2) . ?
Fe C2 2.047(2) . ?
Fe C9 2.049(2) . ?
Fe C4 2.051(2) . ?
Fe C8 2.051(2) . ?
Fe C3 2.063(2) . ?
P C6 1.802(2) . ?
P C12 1.817(2) . ?
P C18 1.820(2) . ?
N1 C11 1.142(3) . ?
C1 C2 1.431(3) . ?
C1 C5 1.433(3) . ?
C1 C11 1.436(4) . ?
C2 C3 1.423(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.440(3) . ?
C6 C10 1.443(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.385(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
Cl Pd Cl 180.0 2_666 . ?
Cl Pd P 89.84(2) 2_666 . ?
Cl Pd P 90.16(2) . . ?
Cl Pd P 90.16(2) 2_666 2_666 ?
Cl Pd P 89.84(2) . 2_666 ?
P Pd P 180.0 . 2_666 ?
C1 Fe C5 41.32(9) . . ?
C1 Fe C6 159.96(9) . . ?
C5 Fe C6 157.96(9) . . ?
C1 Fe C10 122.93(9) . . ?
C5 Fe C10 157.26(10) . . ?
C6 Fe C10 41.46(9) . . ?
C1 Fe C7 157.24(10) . . ?
C5 Fe C7 120.07(10) . . ?
C6 Fe C7 41.34(9) . . ?
C10 Fe C7 69.16(9) . . ?
C1 Fe C2 41.13(10) . . ?
C5 Fe C2 69.42(10) . . ?
C6 Fe C2 123.93(10) . . ?
C10 Fe C2 109.66(10) . . ?
C7 Fe C2 159.25(10) . . ?
C1 Fe C9 107.21(10) . . ?
C5 Fe C9 120.26(10) . . ?
C6 Fe C9 68.88(9) . . ?
C10 Fe C9 40.43(9) . . ?
C7 Fe C9 68.42(9) . . ?
C2 Fe C9 124.99(10) . . ?
C1 Fe C4 68.42(10) . . ?
C5 Fe C4 40.58(10) . . ?
C6 Fe C4 123.38(10) . . ?
C10 Fe C4 161.76(10) . . ?
C7 Fe C4 105.88(10) . . ?
C2 Fe C4 68.42(10) . . ?
C9 Fe C4 155.69(10) . . ?
C1 Fe C8 121.60(10) . . ?
C5 Fe C8 104.21(10) . . ?
C6 Fe C8 68.98(9) . . ?
C10 Fe C8 68.41(9) . . ?
C7 Fe C8 40.66(9) . . ?
C2 Fe C8 159.66(10) . . ?
C9 Fe C8 40.42(9) . . ?
C4 Fe C8 119.98(10) . . ?
C1 Fe C3 68.34(10) . . ?
C5 Fe C3 68.49(10) . . ?
C6 Fe C3 109.08(10) . . ?
C10 Fe C3 126.48(10) . . ?
C7 Fe C3 122.44(10) . . ?
C2 Fe C3 40.51(10) . . ?
C9 Fe C3 162.31(10) . . ?
C4 Fe C3 40.34(10) . . ?
C8 Fe C3 156.71(10) . . ?
C6 P C12 106.88(10) . . ?
C6 P C18 100.47(10) . . ?
C12 P C18 104.95(10) . . ?
C6 P Pd 123.58(7) . . ?
C12 P Pd 102.21(7) . . ?
C18 P Pd 117.20(7) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 C11 125.7(2) . . ?
C5 C1 C11 125.8(2) . . ?
C2 C1 Fe 70.20(14) . . ?
C5 C1 Fe 69.65(13) . . ?
C11 C1 Fe 125.16(17) . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 Fe 70.34(14) . . ?
C1 C2 Fe 68.66(13) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 Fe 69.38(14) . . ?
C2 C3 Fe 69.14(14) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.2 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Fe 69.08(13) . . ?
C3 C4 Fe 70.28(14) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 126.6 . . ?
C4 C5 C1 107.1(2) . . ?
C4 C5 Fe 70.34(14) . . ?
C1 C5 Fe 69.04(13) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 125.8 . . ?
C7 C6 C10 106.9(2) . . ?
C7 C6 P 129.40(17) . . ?
C10 C6 P 123.69(17) . . ?
C7 C6 Fe 69.47(12) . . ?
C10 C6 Fe 69.28(12) . . ?
P C6 Fe 124.83(12) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 Fe 70.04(13) . . ?
C6 C7 Fe 69.20(13) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 Fe 69.69(13) . . ?
C7 C8 Fe 69.30(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C10 C9 C8 108.8(2) . . ?
C10 C9 Fe 69.39(13) . . ?
C8 C9 Fe 69.90(13) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe C9 H9 126.7 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe 70.18(13) . . ?
C6 C10 Fe 69.26(12) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.2 . . ?
N1 C11 C1 178.4(3) . . ?
C13 C12 C17 119.5(2) . . ?
C13 C12 P 122.50(17) . . ?
C17 C12 P 117.69(17) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 P 121.08(18) . . ?
C19 C18 P 119.29(17) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mo_ks814
_database_code_depnum_ccdc_archive 'CCDC 1857570'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 Cl Fe N P2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C46 H40 Cl7 Fe N P2 Pd'
_chemical_formula_weight         1079.13

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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9324(5)
_cell_length_b                   14.1508(7)
_cell_length_c                   15.7966(7)
_cell_angle_alpha                108.821(2)
_cell_angle_beta                 101.045(2)
_cell_angle_gamma                109.240(2)
_cell_volume                     2247.34(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9652
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1088

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            88114
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10343
_reflns_number_gt                9358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+2.3091P] 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         10343
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.26058(2) 0.28531(2) 0.74118(2) 0.01349(4) Uani 1 1 d . . . . .
Fe Fe 0.29940(3) 0.57603(2) 0.77369(2) 0.01774(6) Uani 1 1 d . . . . .
P1 P 0.10441(4) 0.34246(4) 0.77313(3) 0.01530(9) Uani 1 1 d . . . . .
P2 P 0.42758(4) 0.25009(4) 0.70346(3) 0.01441(9) Uani 1 1 d . . . . .
Cl1 Cl 0.33255(4) 0.28084(4) 0.89322(3) 0.02015(9) Uani 1 1 d . . . . .
N1 N 0.21141(15) 0.35478(12) 0.58478(10) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.28895(18) 0.46756(14) 0.64316(12) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.2557(2) 0.55281(15) 0.63310(14) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.177648 0.542048 0.593553 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3586(2) 0.65580(16) 0.69200(15) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.361675 0.725844 0.698600 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4569(2) 0.63601(16) 0.73970(15) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.537133 0.690456 0.783122 0.031 Uiso 1 1 calc R U . . .
C5 C 0.41329(18) 0.51994(15) 0.71067(13) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.458944 0.483754 0.732419 0.025 Uiso 1 1 calc R U . . .
C6 C 0.18415(17) 0.49033(15) 0.82923(13) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.14822(19) 0.57459(16) 0.81792(14) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.068617 0.563199 0.780292 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2538(2) 0.67800(16) 0.87344(15) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.256615 0.747615 0.878769 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3542(2) 0.65994(16) 0.91947(14) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.435007 0.715190 0.961182 0.031 Uiso 1 1 calc R U . . .
C10 C 0.31264(18) 0.54468(15) 0.89221(13) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.361226 0.509568 0.912109 0.025 Uiso 1 1 calc R U . . .
C11 C 0.19460(16) 0.27775(14) 0.61210(12) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.02704(16) 0.30030(15) 0.85220(13) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.01767(18) 0.20300(16) 0.86046(14) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.060796 0.163386 0.831555 0.027 Uiso 1 1 calc R U . . .
C14 C -0.05548(19) 0.16407(17) 0.91146(15) 0.0268(4) Uani 1 1 d . . . . .
H14 H -0.062074 0.097881 0.917341 0.032 Uiso 1 1 calc R U . . .
C15 C -0.11819(18) 0.22180(17) 0.95332(14) 0.0261(4) Uani 1 1 d . . . . .
H15 H -0.168103 0.194759 0.987646 0.031 Uiso 1 1 calc R U . . .
C16 C -0.10896(19) 0.31925(17) 0.94571(14) 0.0244(4) Uani 1 1 d . . . . .
H16 H -0.152403 0.358531 0.974575 0.029 Uiso 1 1 calc R U . . .
C17 C -0.03558(18) 0.35857(16) 0.89548(13) 0.0203(4) Uani 1 1 d . . . . .
H17 H -0.028115 0.425430 0.890646 0.024 Uiso 1 1 calc R U . . .
C18 C -0.03427(18) 0.30586(15) 0.67441(13) 0.0188(4) Uani 1 1 d . . . . .
C19 C -0.1450(2) 0.21346(16) 0.65081(14) 0.0255(4) Uani 1 1 d . . . . .
H19 H -0.148839 0.171346 0.687270 0.031 Uiso 1 1 calc R U . . .
C20 C -0.2497(2) 0.18275(17) 0.57428(15) 0.0306(5) Uani 1 1 d . . . . .
H20 H -0.324373 0.119783 0.559032 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2464(2) 0.24260(18) 0.52013(14) 0.0286(4) Uani 1 1 d . . . . .
H21 H -0.317971 0.221070 0.467720 0.034 Uiso 1 1 calc R U . . .
C22 C -0.1376(2) 0.33404(19) 0.54345(15) 0.0298(4) Uani 1 1 d . . . . .
H22 H -0.134602 0.376074 0.506953 0.036 Uiso 1 1 calc R U . . .
C23 C -0.03224(19) 0.36567(17) 0.61943(15) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.042029 0.428757 0.634098 0.031 Uiso 1 1 calc R U . . .
C31 C 0.10909(18) 0.15939(15) 0.54217(13) 0.0209(4) Uani 1 1 d . . . . .
H31A H 0.161248 0.117470 0.534384 0.025 Uiso 1 1 calc R U . . .
H31B H 0.047961 0.127253 0.570635 0.025 Uiso 1 1 calc R U . . .
C32 C 0.03739(19) 0.14214(16) 0.44628(15) 0.0267(4) Uani 1 1 d . . . . .
H32 H -0.013811 0.180721 0.442278 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0406(2) 0.07647(19) 0.36645(16) 0.0390(6) Uani 1 1 d . . . . .
H33A H 0.090939 0.036780 0.368139 0.047 Uiso 1 1 calc R U . . .
H33B H -0.007372 0.068889 0.307292 0.047 Uiso 1 1 calc R U . . .
C41 C 0.58043(17) 0.36682(14) 0.77045(12) 0.0157(3) Uani 1 1 d . . . . .
C42 C 0.60065(18) 0.44264(16) 0.86080(13) 0.0222(4) Uani 1 1 d . . . . .
H42 H 0.536725 0.430279 0.888953 0.027 Uiso 1 1 calc R U . . .
C43 C 0.71368(19) 0.53587(17) 0.90952(14) 0.0264(4) Uani 1 1 d . . . . .
H43 H 0.726931 0.586962 0.970948 0.032 Uiso 1 1 calc R U . . .
C44 C 0.80729(19) 0.55467(16) 0.86881(14) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.883782 0.619441 0.901508 0.031 Uiso 1 1 calc R U . . .
C45 C 0.78888(18) 0.47895(18) 0.78068(15) 0.0262(4) Uani 1 1 d . . . . .
H45 H 0.853862 0.490975 0.753481 0.031 Uiso 1 1 calc R U . . .
C46 C 0.67643(18) 0.38536(16) 0.73129(13) 0.0219(4) Uani 1 1 d . . . . .
H46 H 0.664822 0.333760 0.670589 0.026 Uiso 1 1 calc R U . . .
C47 C 0.43789(17) 0.13698(14) 0.73062(12) 0.0168(3) Uani 1 1 d . . . . .
C48 C 0.55201(19) 0.14183(16) 0.77816(14) 0.0233(4) Uani 1 1 d . . . . .
H48 H 0.628407 0.203261 0.793524 0.028 Uiso 1 1 calc R U . . .
C49 C 0.5540(2) 0.05633(17) 0.80321(16) 0.0303(5) Uani 1 1 d . . . . .
H49 H 0.631841 0.059697 0.835923 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4431(2) -0.03316(16) 0.78052(14) 0.0290(5) Uani 1 1 d . . . . .
H50 H 0.444808 -0.090508 0.798806 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3293(2) -0.04000(16) 0.73131(15) 0.0271(4) Uani 1 1 d . . . . .
H51 H 0.253557 -0.102873 0.714130 0.032 Uiso 1 1 calc R U . . .
C52 C 0.32639(19) 0.04576(15) 0.70709(14) 0.0228(4) Uani 1 1 d . . . . .
H52 H 0.248310 0.042049 0.674490 0.027 Uiso 1 1 calc R U . . .
C53 C 0.42499(17) 0.21330(15) 0.58037(12) 0.0176(3) Uani 1 1 d . . . . .
C54 C 0.4074(2) 0.10827(16) 0.52174(14) 0.0246(4) Uani 1 1 d . . . . .
H54 H 0.399986 0.054042 0.546037 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4005(2) 0.08263(17) 0.42691(14) 0.0295(5) Uani 1 1 d . . . . .
H55 H 0.387804 0.010778 0.386951 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4123(2) 0.16152(17) 0.39120(14) 0.0260(4) Uani 1 1 d . . . . .
H56 H 0.406948 0.143539 0.326751 0.031 Uiso 1 1 calc R U . . .
C57 C 0.43182(18) 0.26663(16) 0.44938(13) 0.0224(4) Uani 1 1 d . . . . .
H57 H 0.441278 0.321109 0.425186 0.027 Uiso 1 1 calc R U . . .
C58 C 0.43754(17) 0.29221(15) 0.54313(13) 0.0197(4) Uani 1 1 d . . . . .
H58 H 0.450131 0.364219 0.582566 0.024 Uiso 1 1 calc R U . . .
C1S C 0.18027(19) 0.34418(16) 0.37386(14) 0.0251(4) Uani 1 1 d . . . . .
H1S H 0.186989 0.309393 0.419454 0.030 Uiso 1 1 calc R U . . .
Cl1S Cl 0.03565(5) 0.35719(5) 0.35577(5) 0.03824(13) Uani 1 1 d . . . . .
Cl2S Cl 0.18353(6) 0.25872(5) 0.26589(4) 0.03815(13) Uani 1 1 d . . . . .
Cl3S Cl 0.30811(5) 0.47421(4) 0.42241(4) 0.03197(11) Uani 1 1 d . . . . .
C2S C 0.25172(19) 0.06889(17) -0.03566(14) 0.0263(4) Uani 1 1 d . . . . .
H2S H 0.278167 0.114036 -0.071609 0.032 Uiso 1 1 calc R U . . .
Cl4S Cl 0.21554(7) 0.14476(7) 0.05762(5) 0.05564(18) Uani 1 1 d . . . . .
Cl5S Cl 0.11877(6) -0.05313(5) -0.11333(4) 0.04302(14) Uani 1 1 d . . . . .
Cl6S Cl 0.37706(6) 0.03900(6) 0.00779(5) 0.04370(14) 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
Pd C11 1.9944(17) . ?
Pd P1 2.3392(5) . ?
Pd P2 2.3435(5) . ?
Pd Cl1 2.4193(4) . ?
Fe C4 2.042(2) . ?
Fe C6 2.0448(17) . ?
Fe C5 2.0464(19) . ?
Fe C10 2.0484(18) . ?
Fe C3 2.0499(19) . ?
Fe C7 2.0519(19) . ?
Fe C8 2.0587(19) . ?
Fe C2 2.0700(19) . ?
Fe C9 2.0705(19) . ?
Fe C1 2.0873(18) . ?
P1 C6 1.7992(19) . ?
P1 C12 1.8243(18) . ?
P1 C18 1.8340(19) . ?
P2 C47 1.8204(18) . ?
P2 C41 1.8226(18) . ?
P2 C53 1.8347(18) . ?
N1 C11 1.268(2) . ?
N1 C1 1.416(2) . ?
C1 C5 1.431(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.441(3) . ?
C6 C7 1.443(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C31 1.521(2) . ?
C12 C17 1.394(3) . ?
C12 C13 1.395(2) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C32 1.488(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.320(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C33 H33B 0.9500 . ?
C41 C46 1.394(3) . ?
C41 C42 1.398(2) . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.392(3) . ?
C47 C52 1.394(3) . ?
C48 C49 1.395(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.394(3) . ?
C53 C58 1.401(2) . ?
C54 C55 1.402(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C1S Cl3S 1.759(2) . ?
C1S Cl2S 1.760(2) . ?
C1S Cl1S 1.774(2) . ?
C1S H1S 1.0000 . ?
C2S Cl4S 1.743(2) . ?
C2S Cl5S 1.757(2) . ?
C2S Cl6S 1.760(2) . ?
C2S H2S 1.0000 . ?

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 Pd P1 85.16(5) . . ?
C11 Pd P2 90.24(5) . . ?
P1 Pd P2 171.596(16) . . ?
C11 Pd Cl1 176.05(5) . . ?
P1 Pd Cl1 95.566(16) . . ?
P2 Pd Cl1 89.500(16) . . ?
C4 Fe C6 157.47(8) . . ?
C4 Fe C5 40.88(8) . . ?
C6 Fe C5 122.55(7) . . ?
C4 Fe C10 120.17(8) . . ?
C6 Fe C10 41.23(7) . . ?
C5 Fe C10 106.31(8) . . ?
C4 Fe C3 40.81(9) . . ?
C6 Fe C3 160.94(9) . . ?
C5 Fe C3 68.60(8) . . ?
C10 Fe C3 156.19(9) . . ?
C4 Fe C7 158.45(8) . . ?
C6 Fe C7 41.25(7) . . ?
C5 Fe C7 160.05(8) . . ?
C10 Fe C7 68.98(8) . . ?
C3 Fe C7 123.58(8) . . ?
C4 Fe C8 121.38(8) . . ?
C6 Fe C8 68.67(7) . . ?
C5 Fe C8 157.36(9) . . ?
C10 Fe C8 68.14(8) . . ?
C3 Fe C8 107.13(8) . . ?
C7 Fe C8 40.58(8) . . ?
C4 Fe C2 68.05(8) . . ?
C6 Fe C2 125.59(8) . . ?
C5 Fe C2 68.13(8) . . ?
C10 Fe C2 161.41(8) . . ?
C3 Fe C2 40.21(8) . . ?
C7 Fe C2 109.83(8) . . ?
C8 Fe C2 123.85(8) . . ?
C4 Fe C9 105.15(8) . . ?
C6 Fe C9 68.64(8) . . ?
C5 Fe C9 121.45(8) . . ?
C10 Fe C9 40.41(7) . . ?
C3 Fe C9 120.95(8) . . ?
C7 Fe C9 68.30(9) . . ?
C8 Fe C9 40.23(9) . . ?
C2 Fe C9 157.77(8) . . ?
C4 Fe C1 68.18(8) . . ?
C6 Fe C1 109.38(7) . . ?
C5 Fe C1 40.48(7) . . ?
C10 Fe C1 124.12(7) . . ?
C3 Fe C1 67.98(7) . . ?
C7 Fe C1 125.08(8) . . ?
C8 Fe C1 160.42(9) . . ?
C2 Fe C1 40.32(7) . . ?
C9 Fe C1 158.80(8) . . ?
C6 P1 C12 106.64(8) . . ?
C6 P1 C18 107.11(8) . . ?
C12 P1 C18 99.73(8) . . ?
C6 P1 Pd 104.45(6) . . ?
C12 P1 Pd 118.78(6) . . ?
C18 P1 Pd 119.24(6) . . ?
C47 P2 C41 106.24(8) . . ?
C47 P2 C53 105.34(8) . . ?
C41 P2 C53 102.87(8) . . ?
C47 P2 Pd 110.15(6) . . ?
C41 P2 Pd 113.27(6) . . ?
C53 P2 Pd 118.01(6) . . ?
C11 N1 C1 124.96(16) . . ?
N1 C1 C5 130.38(17) . . ?
N1 C1 C2 121.95(17) . . ?
C5 C1 C2 107.25(16) . . ?
N1 C1 Fe 133.32(12) . . ?
C5 C1 Fe 68.22(10) . . ?
C2 C1 Fe 69.19(10) . . ?
C3 C2 C1 108.55(18) . . ?
C3 C2 Fe 69.13(11) . . ?
C1 C2 Fe 70.49(10) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.2 . . ?
C2 C3 C4 108.07(17) . . ?
C2 C3 Fe 70.66(11) . . ?
C4 C3 Fe 69.29(11) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 125.7 . . ?
C3 C4 C5 107.95(18) . . ?
C3 C4 Fe 69.90(11) . . ?
C5 C4 Fe 69.74(11) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.15(17) . . ?
C4 C5 Fe 69.39(11) . . ?
C1 C5 Fe 71.30(11) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.0 . . ?
C10 C6 C7 107.23(16) . . ?
C10 C6 P1 120.56(14) . . ?
C7 C6 P1 131.95(15) . . ?
C10 C6 Fe 69.52(10) . . ?
C7 C6 Fe 69.64(10) . . ?
P1 C6 Fe 121.31(9) . . ?
C8 C7 C6 107.59(18) . . ?
C8 C7 Fe 69.97(11) . . ?
C6 C7 Fe 69.11(10) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 108.85(17) . . ?
C9 C8 Fe 70.33(11) . . ?
C7 C8 Fe 69.45(11) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.08(18) . . ?
C8 C9 Fe 69.44(11) . . ?
C10 C9 Fe 68.96(11) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 127.2 . . ?
C9 C10 C6 108.25(17) . . ?
C9 C10 Fe 70.63(11) . . ?
C6 C10 Fe 69.25(10) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.8 . . ?
N1 C11 C31 119.95(16) . . ?
N1 C11 Pd 129.57(14) . . ?
C31 C11 Pd 110.44(12) . . ?
C17 C12 C13 119.89(17) . . ?
C17 C12 P1 119.56(13) . . ?
C13 C12 P1 120.11(14) . . ?
C12 C13 C14 119.67(18) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.03(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.66(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.44(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 120.30(18) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 118.16(18) . . ?
C23 C18 P1 122.01(15) . . ?
C19 C18 P1 119.80(14) . . ?
C20 C19 C18 120.42(19) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 118.87(19) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.99(19) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 120.68(19) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C32 C31 C11 116.74(15) . . ?
C32 C31 H31A 108.1 . . ?
C11 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C11 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 123.9(2) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C32 C33 H33A 120.0 . . ?
C32 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
C46 C41 C42 118.91(17) . . ?
C46 C41 P2 121.07(14) . . ?
C42 C41 P2 119.94(14) . . ?
C43 C42 C41 120.30(18) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.20(18) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.70(18) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.66(18) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.19(18) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 119.69(17) . . ?
C48 C47 P2 122.04(14) . . ?
C52 C47 P2 118.18(14) . . ?
C47 C48 C49 119.88(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.06(19) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.52(18) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.71(19) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 120.10(19) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C54 C53 C58 118.82(17) . . ?
C54 C53 P2 122.09(14) . . ?
C58 C53 P2 119.07(14) . . ?
C53 C54 C55 120.02(18) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.32(19) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.04(18) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 119.88(18) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C53 120.91(17) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
Cl3S C1S Cl2S 110.52(11) . . ?
Cl3S C1S Cl1S 110.60(11) . . ?
Cl2S C1S Cl1S 109.92(11) . . ?
Cl3S C1S H1S 108.6 . . ?
Cl2S C1S H1S 108.6 . . ?
Cl1S C1S H1S 108.6 . . ?
Cl4S C2S Cl5S 110.43(12) . . ?
Cl4S C2S Cl6S 110.61(11) . . ?
Cl5S C2S Cl6S 110.43(12) . . ?
Cl4S C2S H2S 108.4 . . ?
Cl5S C2S H2S 108.4 . . ?
Cl6S C2S H2S 108.4 . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_jh1
_database_code_depnum_ccdc_archive 'CCDC 1857562'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Cl Fe N2 P Pd'
_chemical_formula_sum            'C32 H30 Cl Fe N2 P Pd'
_chemical_formula_weight         671.25

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'
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'

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

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

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

_cell_length_a                   13.9367(5)
_cell_length_b                   11.4282(4)
_cell_length_c                   18.0078(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.3230(10)
_cell_angle_gamma                90
_cell_volume                     2821.70(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1360

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.327
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker'

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            25368
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6479
_reflns_number_gt                5669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+2.1245P] 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         6479
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.59911(2) 0.25371(2) 0.34137(2) 0.01343(4) Uani 1 1 d . . . . .
Fe Fe 0.28150(2) 0.36539(2) 0.29391(2) 0.01891(6) Uani 1 1 d . . . . .
Cl Cl 0.49023(3) 0.09188(4) 0.30826(3) 0.02745(11) Uani 1 1 d . . . . .
P P 0.52105(3) 0.37309(4) 0.25161(2) 0.01229(9) Uani 1 1 d . . . . .
N1 N 0.50929(14) 0.35805(19) 0.48254(10) 0.0394(5) Uani 1 1 d . . . . .
N2 N 0.67827(11) 0.15506(13) 0.43496(9) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.33354(15) 0.35892(18) 0.40754(10) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.27664(16) 0.25716(19) 0.38298(11) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.2985 0.1783 0.3871 0.037 Uiso 1 1 calc R U . . .
C3 C 0.18172(16) 0.2964(2) 0.35137(12) 0.0360(5) Uani 1 1 d . . . . .
H3 H 0.1282 0.2478 0.3308 0.043 Uiso 1 1 calc R U . . .
C4 C 0.17978(16) 0.4202(2) 0.35552(13) 0.0377(5) Uani 1 1 d . . . . .
H4 H 0.1249 0.4685 0.3382 0.045 Uiso 1 1 calc R U . . .
C5 C 0.27334(16) 0.4596(2) 0.38982(12) 0.0331(5) Uani 1 1 d . . . . .
H5 H 0.2926 0.5388 0.3993 0.040 Uiso 1 1 calc R U . . .
C6 C 0.38878(12) 0.37023(16) 0.22945(9) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.32793(13) 0.26978(17) 0.21070(10) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.3489 0.1905 0.2140 0.024 Uiso 1 1 calc R U . . .
C8 C 0.23054(13) 0.30930(19) 0.18627(11) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.1754 0.2607 0.1705 0.031 Uiso 1 1 calc R U . . .
C9 C 0.22957(14) 0.43309(19) 0.18939(11) 0.0273(4) Uani 1 1 d . . . . .
H9 H 0.1739 0.4817 0.1761 0.033 Uiso 1 1 calc R U . . .
C10 C 0.32663(13) 0.47179(17) 0.21587(10) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.3470 0.5509 0.2233 0.026 Uiso 1 1 calc R U . . .
C11 C 0.43151(16) 0.35816(19) 0.44741(11) 0.0289(4) Uani 1 1 d . . . . .
C12 C 0.55306(12) 0.34212(15) 0.15956(9) 0.0155(3) Uani 1 1 d . . . . .
C13 C 0.64182(14) 0.28838(16) 0.15599(11) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.6847 0.2672 0.2011 0.026 Uiso 1 1 calc R U . . .
C14 C 0.66779(16) 0.26568(17) 0.08617(12) 0.0302(5) Uani 1 1 d . . . . .
H14 H 0.7287 0.2301 0.0838 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60511(17) 0.2949(2) 0.02063(12) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.6227 0.2785 -0.0269 0.041 Uiso 1 1 calc R U . . .
C16 C 0.51690(16) 0.3477(2) 0.02357(11) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.4741 0.3678 -0.0219 0.038 Uiso 1 1 calc R U . . .
C17 C 0.49049(14) 0.37169(18) 0.09264(10) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.4297 0.4083 0.0945 0.028 Uiso 1 1 calc R U . . .
C18 C 0.54102(12) 0.53055(15) 0.26498(10) 0.0157(3) Uani 1 1 d . . . . .
C19 C 0.55643(13) 0.60277(16) 0.20607(10) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.5585 0.5699 0.1579 0.023 Uiso 1 1 calc R U . . .
C20 C 0.56884(14) 0.72286(16) 0.21707(12) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.5809 0.7711 0.1768 0.031 Uiso 1 1 calc R U . . .
C21 C 0.56374(15) 0.77170(16) 0.28582(13) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.5709 0.8538 0.2929 0.035 Uiso 1 1 calc R U . . .
C22 C 0.54811(16) 0.70073(18) 0.34495(12) 0.0296(4) Uani 1 1 d . . . . .
H22 H 0.5444 0.7345 0.3925 0.036 Uiso 1 1 calc R U . . .
C23 C 0.53785(14) 0.58001(17) 0.33502(11) 0.0234(4) Uani 1 1 d . . . . .
H23 H 0.5287 0.5317 0.3761 0.028 Uiso 1 1 calc R U . . .
C31 C 0.71607(12) 0.35927(15) 0.36611(10) 0.0175(3) Uani 1 1 d . . . . .
C32 C 0.77231(13) 0.33464(16) 0.43774(11) 0.0218(4) Uani 1 1 d . . . . .
C33 C 0.86172(14) 0.38947(18) 0.46159(12) 0.0296(5) Uani 1 1 d . . . . .
H33 H 0.8979 0.3735 0.5104 0.036 Uiso 1 1 calc R U . . .
C34 C 0.89818(15) 0.46705(18) 0.41457(13) 0.0321(5) Uani 1 1 d . . . . .
H34 H 0.9591 0.5045 0.4312 0.039 Uiso 1 1 calc R U . . .
C35 C 0.84583(14) 0.48989(16) 0.34339(12) 0.0259(4) Uani 1 1 d . . . . .
H35 H 0.8715 0.5415 0.3105 0.031 Uiso 1 1 calc R U . . .
C36 C 0.75517(13) 0.43697(15) 0.31978(11) 0.0203(4) Uani 1 1 d . . . . .
H36 H 0.7193 0.4543 0.2710 0.024 Uiso 1 1 calc R U . . .
C37 C 0.73263(15) 0.24578(18) 0.48522(11) 0.0264(4) Uani 1 1 d . . . . .
H37A H 0.7867 0.2089 0.5206 0.032 Uiso 1 1 calc R U . . .
H37B H 0.6885 0.2841 0.5151 0.032 Uiso 1 1 calc R U . . .
C38 C 0.74665(15) 0.07649(18) 0.40502(12) 0.0303(5) Uani 1 1 d . . . . .
H38A H 0.7866 0.0342 0.4468 0.045 Uiso 1 1 calc R U . . .
H38B H 0.7890 0.1229 0.3784 0.045 Uiso 1 1 calc R U . . .
H38C H 0.7096 0.0203 0.3700 0.045 Uiso 1 1 calc R U . . .
C39 C 0.61907(16) 0.08441(19) 0.47877(12) 0.0336(5) Uani 1 1 d . . . . .
H39A H 0.5834 0.0243 0.4461 0.050 Uiso 1 1 calc R U . . .
H39B H 0.5726 0.1353 0.4981 0.050 Uiso 1 1 calc R U . . .
H39C H 0.6620 0.0468 0.5211 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C31 2.0125(17) . ?
Pd N2 2.1592(15) . ?
Pd P 2.2421(4) . ?
Pd Cl 2.3988(5) . ?
Fe C3 2.035(2) . ?
Fe C2 2.036(2) . ?
Fe C10 2.0410(18) . ?
Fe C9 2.0436(19) . ?
Fe C8 2.0443(19) . ?
Fe C1 2.0463(19) . ?
Fe C4 2.049(2) . ?
Fe C7 2.0506(18) . ?
Fe C6 2.0513(17) . ?
Fe C5 2.056(2) . ?
P C6 1.8152(17) . ?
P C12 1.8268(17) . ?
P C18 1.8302(17) . ?
N1 C11 1.153(3) . ?
N2 C39 1.479(2) . ?
N2 C38 1.480(2) . ?
N2 C37 1.491(2) . ?
C1 C11 1.424(3) . ?
C1 C5 1.427(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(2) . ?
C6 C10 1.443(2) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.393(2) . ?
C12 C17 1.397(2) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.390(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C36 1.394(3) . ?
C31 C32 1.412(2) . ?
C32 C33 1.392(3) . ?
C32 C37 1.496(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
C31 Pd N2 81.95(7) . . ?
C31 Pd P 93.67(5) . . ?
N2 Pd P 173.96(4) . . ?
C31 Pd Cl 165.54(5) . . ?
N2 Pd Cl 90.20(4) . . ?
P Pd Cl 94.952(16) . . ?
C3 Fe C2 40.70(9) . . ?
C3 Fe C10 154.67(9) . . ?
C2 Fe C10 164.17(8) . . ?
C3 Fe C9 116.97(9) . . ?
C2 Fe C9 154.05(9) . . ?
C10 Fe C9 40.74(8) . . ?
C3 Fe C8 101.99(9) . . ?
C2 Fe C8 120.10(9) . . ?
C10 Fe C8 68.38(8) . . ?
C9 Fe C8 40.53(8) . . ?
C3 Fe C1 68.26(9) . . ?
C2 Fe C1 41.07(8) . . ?
C10 Fe C1 127.76(8) . . ?
C9 Fe C1 159.76(9) . . ?
C8 Fe C1 159.64(9) . . ?
C3 Fe C4 40.63(10) . . ?
C2 Fe C4 68.61(9) . . ?
C10 Fe C4 121.28(9) . . ?
C9 Fe C4 102.58(9) . . ?
C8 Fe C4 116.93(9) . . ?
C1 Fe C4 67.98(9) . . ?
C3 Fe C7 119.93(9) . . ?
C2 Fe C7 108.13(8) . . ?
C10 Fe C7 68.77(8) . . ?
C9 Fe C7 68.58(8) . . ?
C8 Fe C7 40.68(7) . . ?
C1 Fe C7 127.57(8) . . ?
C4 Fe C7 153.94(9) . . ?
C3 Fe C6 158.73(9) . . ?
C2 Fe C6 126.34(8) . . ?
C10 Fe C6 41.28(7) . . ?
C9 Fe C6 69.05(7) . . ?
C8 Fe C6 68.69(7) . . ?
C1 Fe C6 113.77(7) . . ?
C4 Fe C6 160.64(9) . . ?
C7 Fe C6 40.84(7) . . ?
C3 Fe C5 68.29(10) . . ?
C2 Fe C5 69.01(9) . . ?
C10 Fe C5 109.67(9) . . ?
C9 Fe C5 120.77(9) . . ?
C8 Fe C5 154.00(8) . . ?
C1 Fe C5 40.70(8) . . ?
C4 Fe C5 40.26(9) . . ?
C7 Fe C5 164.84(8) . . ?
C6 Fe C5 128.09(8) . . ?
C6 P C12 101.57(8) . . ?
C6 P C18 99.85(8) . . ?
C12 P C18 104.70(8) . . ?
C6 P Pd 119.34(6) . . ?
C12 P Pd 111.74(6) . . ?
C18 P Pd 117.44(6) . . ?
C39 N2 C38 108.68(16) . . ?
C39 N2 C37 109.09(15) . . ?
C38 N2 C37 110.66(15) . . ?
C39 N2 Pd 116.45(12) . . ?
C38 N2 Pd 107.74(12) . . ?
C37 N2 Pd 104.11(11) . . ?
C11 C1 C5 126.2(2) . . ?
C11 C1 C2 125.3(2) . . ?
C5 C1 C2 108.37(18) . . ?
C11 C1 Fe 129.82(14) . . ?
C5 C1 Fe 70.01(11) . . ?
C2 C1 Fe 69.09(11) . . ?
C3 C2 C1 107.0(2) . . ?
C3 C2 Fe 69.61(12) . . ?
C1 C2 Fe 69.84(11) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe C2 H2 125.6 . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 Fe 69.69(11) . . ?
C4 C3 Fe 70.20(12) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 126.0 . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 Fe 70.14(12) . . ?
C3 C4 Fe 69.18(12) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 Fe 69.59(12) . . ?
C1 C5 Fe 69.29(11) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 107.03(15) . . ?
C7 C6 P 127.00(13) . . ?
C10 C6 P 125.32(14) . . ?
C7 C6 Fe 69.55(10) . . ?
C10 C6 Fe 68.97(10) . . ?
P C6 Fe 133.68(9) . . ?
C8 C7 C6 108.08(17) . . ?
C8 C7 Fe 69.42(11) . . ?
C6 C7 Fe 69.60(10) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 108.67(17) . . ?
C9 C8 Fe 69.71(12) . . ?
C7 C8 Fe 69.90(10) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 107.99(17) . . ?
C8 C9 Fe 69.76(11) . . ?
C10 C9 Fe 69.53(11) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 108.23(17) . . ?
C9 C10 Fe 69.73(11) . . ?
C6 C10 Fe 69.74(10) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.2 . . ?
N1 C11 C1 177.0(2) . . ?
C13 C12 C17 119.29(16) . . ?
C13 C12 P 119.38(14) . . ?
C17 C12 P 121.32(13) . . ?
C12 C13 C14 120.01(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.03(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.38(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.09(18) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.02(16) . . ?
C23 C18 P 119.37(13) . . ?
C19 C18 P 121.58(13) . . ?
C18 C19 C20 120.55(18) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.28(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.73(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.44(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.95(18) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C36 C31 C32 117.44(16) . . ?
C36 C31 Pd 129.57(13) . . ?
C32 C31 Pd 112.19(13) . . ?
C33 C32 C31 120.77(18) . . ?
C33 C32 C37 122.10(17) . . ?
C31 C32 C37 117.11(16) . . ?
C34 C33 C32 120.41(19) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.86(18) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.96(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.52(18) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N2 C37 C32 108.96(15) . . ?
N2 C37 H37A 109.9 . . ?
C32 C37 H37A 109.9 . . ?
N2 C37 H37B 109.9 . . ?
C32 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_mo_ks808
_database_code_depnum_ccdc_archive 'CCDC 1857569'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 Cl2 Fe2 N2 P2 Pd2, 2(C H Cl3)'
_chemical_formula_sum            'C54 H48 Cl8 Fe2 N2 P2 Pd2'
_chemical_formula_weight         1394.98

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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4504(7)
_cell_length_b                   10.7329(8)
_cell_length_c                   15.2782(12)
_cell_angle_alpha                99.123(3)
_cell_angle_beta                 103.877(3)
_cell_angle_gamma                112.080(2)
_cell_volume                     1339.77(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.99

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             696

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            24341
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         2.213
_diffrn_reflns_theta_max         26.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5287
_reflns_number_gt                4273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+6.1677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5287
_refine_ls_number_parameters     323
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.87146(4) 0.46155(4) 0.88342(2) 0.01715(11) Uani 1 1 d . . . . .
P P 0.60780(13) 0.36046(12) 0.79760(8) 0.0163(2) Uani 1 1 d . . . . .
Fe Fe 0.65789(7) 0.69305(7) 0.83282(4) 0.01753(16) Uani 1 1 d . . . . .
Cl1 Cl 1.15570(12) 0.59545(13) 0.96996(8) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.9200(4) 0.6333(4) 0.7548(3) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.8664(5) 0.7246(5) 0.7981(3) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.9049(5) 0.7899(5) 0.8968(3) 0.0198(9) Uani 1 1 d . . . . .
H2 H 0.963569 0.770896 0.948732 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8367(6) 0.8887(5) 0.9004(4) 0.0278(11) Uani 1 1 d . . . . .
H3 H 0.844135 0.948553 0.955932 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7565(6) 0.8826(5) 0.8076(4) 0.0286(11) Uani 1 1 d . . . . .
H4 H 0.700076 0.936705 0.790564 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7745(6) 0.7818(5) 0.7440(4) 0.0254(11) Uani 1 1 d . . . . .
H5 H 0.732796 0.757109 0.677497 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5298(5) 0.4865(5) 0.8203(3) 0.0185(9) Uani 1 1 d . . . . .
C7 C 0.5695(5) 0.5696(5) 0.9138(3) 0.0211(10) Uani 1 1 d . . . . .
H7 H 0.631646 0.561970 0.969897 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4992(6) 0.6653(5) 0.9074(4) 0.0246(11) Uani 1 1 d . . . . .
H8 H 0.505674 0.732479 0.958757 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4182(6) 0.6438(5) 0.8122(4) 0.0253(11) Uani 1 1 d . . . . .
H9 H 0.362277 0.695131 0.788683 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4338(5) 0.5322(5) 0.7566(3) 0.0223(10) Uani 1 1 d . . . . .
H10 H 0.389269 0.495327 0.690286 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9220(5) 0.5241(5) 0.7756(3) 0.0202(10) Uani 1 1 d . . . . .
C12 C 0.5379(5) 0.2922(5) 0.6700(3) 0.0209(10) Uani 1 1 d . . . . .
C13 C 0.5708(6) 0.3811(6) 0.6129(4) 0.0286(11) Uani 1 1 d . . . . .
H13 H 0.625990 0.479491 0.640039 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5229(6) 0.3262(6) 0.5156(3) 0.0294(12) Uani 1 1 d . . . . .
H14 H 0.546831 0.386985 0.476871 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4405(6) 0.1830(6) 0.4763(4) 0.0312(12) Uani 1 1 d . . . . .
H15 H 0.408319 0.145292 0.410319 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4052(7) 0.0958(6) 0.5315(4) 0.0346(12) Uani 1 1 d . . . . .
H16 H 0.347147 -0.002312 0.503826 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4535(6) 0.1493(5) 0.6282(3) 0.0276(11) Uani 1 1 d . . . . .
H17 H 0.428376 0.087324 0.666033 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4898(5) 0.2121(5) 0.8333(3) 0.0203(10) Uani 1 1 d . . . . .
C19 C 0.3299(6) 0.1803(6) 0.8268(4) 0.0277(11) Uani 1 1 d . . . . .
H19 H 0.282937 0.240089 0.807980 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2393(6) 0.0600(6) 0.8484(4) 0.0338(13) Uani 1 1 d . . . . .
H20 H 0.129532 0.036748 0.842988 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3091(6) -0.0257(5) 0.8776(3) 0.0240(10) Uani 1 1 d . . . . .
H21 H 0.247848 -0.105932 0.893946 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4659(6) 0.0049(5) 0.8830(4) 0.0293(11) Uani 1 1 d . . . . .
H22 H 0.511972 -0.055809 0.901071 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5576(6) 0.1248(5) 0.8620(3) 0.0229(10) Uani 1 1 d . . . . .
H23 H 0.667136 0.147085 0.867395 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9846(6) 0.4402(5) 0.7198(4) 0.0277(11) Uani 1 1 d . . . . .
H31A H 0.913205 0.404543 0.653990 0.033 Uiso 0.694(9) 1 d R U P A .
H31B H 1.093395 0.504625 0.721146 0.033 Uiso 0.694(9) 1 d R U P . .
H31C H 0.995238 0.477040 0.665097 0.033 Uiso 0.306(9) 1 d R U P . .
H31D H 1.095215 0.462072 0.759295 0.033 Uiso 0.306(9) 1 d R U P . .
C32 C 0.9978(10) 0.3225(9) 0.7505(6) 0.0323(16) Uani 0.694(9) 1 d . U P A 1
H32 H 1.071191 0.343138 0.811250 0.039 Uiso 0.694(9) 1 d R U P A 1
C33 C 0.9173(15) 0.1890(13) 0.7017(7) 0.046(3) Uani 0.694(9) 1 d . U P A 1
H33A H 0.842545 0.163388 0.640636 0.055 Uiso 0.694(9) 1 d R U P A 1
H33B H 0.933917 0.118927 0.727827 0.055 Uiso 0.694(9) 1 d R U P A 1
C32A C 0.899(2) 0.2892(19) 0.6849(13) 0.0323(16) Uani 0.306(9) 1 d . U P A 2
H32A H 0.818788 0.248910 0.624595 0.039 Uiso 0.306(9) 1 d R U P A 2
C33A C 0.929(4) 0.202(3) 0.736(2) 0.046(3) Uani 0.306(9) 1 d . U P A 2
H33C H 1.009334 0.240524 0.796596 0.055 Uiso 0.306(9) 1 d R U P A 2
H33D H 0.871126 0.103009 0.711275 0.055 Uiso 0.306(9) 1 d R U P A 2
C1S C 1.0296(6) 0.7537(6) 0.5937(4) 0.0344(13) Uani 1 1 d . . . . .
H1S H 1.009934 0.734965 0.652834 0.041 Uiso 1 1 calc R U . . .
Cl1S Cl 1.22099(19) 0.76204(18) 0.59827(13) 0.0520(4) Uani 1 1 d . . . . .
Cl2S Cl 1.0240(2) 0.91310(19) 0.58766(15) 0.0590(5) Uani 1 1 d . . . . .
Cl3S Cl 0.8792(2) 0.6166(2) 0.49956(15) 0.0774(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 1.970(5) . ?
Pd P 2.2482(11) . ?
Pd Cl1 2.4126(11) . ?
Pd Cl1 2.4598(11) 2_767 ?
P C6 1.793(5) . ?
P C18 1.819(5) . ?
P C12 1.828(5) . ?
Fe C3 2.035(5) . ?
Fe C4 2.038(5) . ?
Fe C6 2.038(5) . ?
Fe C7 2.042(4) . ?
Fe C9 2.053(5) . ?
Fe C8 2.057(4) . ?
Fe C2 2.060(4) . ?
Fe C10 2.062(5) . ?
Fe C5 2.074(5) . ?
Fe C1 2.082(4) . ?
N1 C11 1.267(6) . ?
N1 C1 1.408(6) . ?
C1 C5 1.426(7) . ?
C1 C2 1.452(7) . ?
C2 C3 1.434(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.437(6) . ?
C6 C10 1.441(7) . ?
C7 C8 1.422(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.431(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C31 1.511(6) . ?
C12 C17 1.386(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.388(7) . ?
C18 C19 1.393(6) . ?
C19 C20 1.395(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C32A 1.449(19) . ?
C31 C32 1.452(10) . ?
C31 H31A 0.9855 . ?
C31 H31B 0.9932 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C33 1.326(15) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C33 H33B 0.9500 . ?
C32A C33A 1.38(4) . ?
C32A H32A 0.9500 . ?
C33A H33C 0.9500 . ?
C33A H33D 0.9500 . ?
C1S Cl3S 1.741(6) . ?
C1S Cl2S 1.748(6) . ?
C1S Cl1S 1.761(6) . ?
C1S H1S 1.0000 . ?

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 Pd P 88.88(13) . . ?
C11 Pd Cl1 86.64(13) . . ?
P Pd Cl1 172.98(5) . . ?
C11 Pd Cl1 172.65(13) . 2_767 ?
P Pd Cl1 98.27(4) . 2_767 ?
Cl1 Pd Cl1 86.08(4) . 2_767 ?
C6 P C18 105.2(2) . . ?
C6 P C12 105.6(2) . . ?
C18 P C12 102.6(2) . . ?
C6 P Pd 107.26(15) . . ?
C18 P Pd 112.78(15) . . ?
C12 P Pd 122.06(14) . . ?
C3 Fe C4 40.7(2) . . ?
C3 Fe C6 154.1(2) . . ?
C4 Fe C6 164.7(2) . . ?
C3 Fe C7 117.3(2) . . ?
C4 Fe C7 152.3(2) . . ?
C6 Fe C7 41.24(18) . . ?
C3 Fe C9 122.7(2) . . ?
C4 Fe C9 106.9(2) . . ?
C6 Fe C9 68.65(19) . . ?
C7 Fe C9 68.2(2) . . ?
C3 Fe C8 104.3(2) . . ?
C4 Fe C8 118.0(2) . . ?
C6 Fe C8 68.65(19) . . ?
C7 Fe C8 40.59(19) . . ?
C9 Fe C8 40.1(2) . . ?
C3 Fe C2 40.99(19) . . ?
C4 Fe C2 69.0(2) . . ?
C6 Fe C2 120.50(18) . . ?
C7 Fe C2 105.48(19) . . ?
C9 Fe C2 159.23(19) . . ?
C8 Fe C2 122.50(19) . . ?
C3 Fe C10 161.2(2) . . ?
C4 Fe C10 126.1(2) . . ?
C6 Fe C10 41.14(19) . . ?
C7 Fe C10 69.03(19) . . ?
C9 Fe C10 40.71(19) . . ?
C8 Fe C10 68.3(2) . . ?
C2 Fe C10 157.54(19) . . ?
C3 Fe C5 68.3(2) . . ?
C4 Fe C5 40.5(2) . . ?
C6 Fe C5 128.42(19) . . ?
C7 Fe C5 164.7(2) . . ?
C9 Fe C5 122.1(2) . . ?
C8 Fe C5 154.5(2) . . ?
C2 Fe C5 68.79(19) . . ?
C10 Fe C5 110.6(2) . . ?
C3 Fe C1 68.2(2) . . ?
C4 Fe C1 67.92(19) . . ?
C6 Fe C1 110.37(18) . . ?
C7 Fe C1 126.54(19) . . ?
C9 Fe C1 158.0(2) . . ?
C8 Fe C1 161.7(2) . . ?
C2 Fe C1 41.03(18) . . ?
C10 Fe C1 123.87(19) . . ?
C5 Fe C1 40.13(19) . . ?
Pd Cl1 Pd 93.92(4) . 2_767 ?
C11 N1 C1 126.8(4) . . ?
N1 C1 C5 120.9(4) . . ?
N1 C1 C2 130.2(4) . . ?
C5 C1 C2 108.5(4) . . ?
N1 C1 Fe 133.3(3) . . ?
C5 C1 Fe 69.6(3) . . ?
C2 C1 Fe 68.7(2) . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 Fe 68.5(3) . . ?
C1 C2 Fe 70.3(2) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 Fe 69.8(3) . . ?
C2 C3 Fe 70.5(3) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.6(5) . . ?
C3 C4 Fe 69.5(3) . . ?
C5 C4 Fe 71.1(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 125.2 . . ?
C4 C5 C1 107.7(4) . . ?
C4 C5 Fe 68.4(3) . . ?
C1 C5 Fe 70.3(3) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 107.8(4) . . ?
C7 C6 P 121.6(3) . . ?
C10 C6 P 130.5(4) . . ?
C7 C6 Fe 69.5(3) . . ?
C10 C6 Fe 70.3(3) . . ?
P C6 Fe 122.1(2) . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 Fe 70.3(3) . . ?
C6 C7 Fe 69.3(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 Fe 69.8(3) . . ?
C7 C8 Fe 69.1(2) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.9 . . ?
C8 C9 C10 109.0(4) . . ?
C8 C9 Fe 70.1(3) . . ?
C10 C9 Fe 70.0(3) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe C9 H9 126.0 . . ?
C9 C10 C6 106.9(4) . . ?
C9 C10 Fe 69.3(3) . . ?
C6 C10 Fe 68.5(3) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Fe C10 H10 127.2 . . ?
N1 C11 C31 118.3(4) . . ?
N1 C11 Pd 125.9(3) . . ?
C31 C11 Pd 115.5(3) . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 P 120.2(4) . . ?
C13 C12 P 121.3(4) . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.7(5) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C23 C18 C19 119.7(4) . . ?
C23 C18 P 119.2(3) . . ?
C19 C18 P 120.9(4) . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.3(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C32A C31 C11 121.3(8) . . ?
C32 C31 C11 116.8(5) . . ?
C32A C31 H31A 65.0 . . ?
C32 C31 H31A 108.0 . . ?
C11 C31 H31A 108.3 . . ?
C32A C31 H31B 130.1 . . ?
C32 C31 H31B 107.9 . . ?
C11 C31 H31B 108.1 . . ?
H31A C31 H31B 107.4 . . ?
C32A C31 H31C 107.2 . . ?
C32 C31 H31C 135.9 . . ?
C11 C31 H31C 106.9 . . ?
H31A C31 H31C 49.2 . . ?
H31B C31 H31C 61.0 . . ?
C32A C31 H31D 106.8 . . ?
C32 C31 H31D 66.6 . . ?
C11 C31 H31D 107.1 . . ?
H31A C31 H31D 141.9 . . ?
H31B C31 H31D 47.3 . . ?
H31C C31 H31D 106.7 . . ?
C33 C32 C31 126.2(9) . . ?
C33 C32 H31D 151.5 . . ?
C31 C32 H31D 40.6 . . ?
C33 C32 H32 116.8 . . ?
C31 C32 H32 116.9 . . ?
H31D C32 H32 82.4 . . ?
C32 C33 H33A 119.8 . . ?
C32 C33 H33B 120.2 . . ?
H33A C33 H33B 120.0 . . ?
C33A C32A C31 122.4(19) . . ?
C33A C32A H31A 162.4 . . ?
C31 C32A H31A 40.9 . . ?
C33A C32A H32A 118.8 . . ?
C31 C32A H32A 118.8 . . ?
H31A C32A H32A 78.2 . . ?
C32A C33A H33C 119.7 . . ?
C32A C33A H33D 120.3 . . ?
H33C C33A H33D 120.0 . . ?
Cl3S C1S Cl2S 111.3(3) . . ?
Cl3S C1S Cl1S 110.4(3) . . ?
Cl2S C1S Cl1S 110.7(3) . . ?
Cl3S C1S H1S 108.1 . . ?
Cl2S C1S H1S 108.1 . . ?
Cl1S C1S H1S 108.1 . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_mo_ks823
_database_code_depnum_ccdc_archive 'CCDC 1857566'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 Cl2 Fe2 N2 P2 Pd2, 2(C4 H8 O2)'
_chemical_formula_sum            'C56 H58 Cl2 Fe2 N2 O4 P2 Pd2'
_chemical_formula_weight         1280.38

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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   10.0527(4)
_cell_length_b                   19.7030(7)
_cell_length_c                   26.7727(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.947(2)
_cell_angle_gamma                90
_cell_volume                     5238.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9657
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.430
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS area'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            62544
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11983
_reflns_number_gt                11672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+7.6509P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.365(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11983
_refine_ls_number_parameters     638
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.53886(2) 0.35189(2) 0.43666(2) 0.01110(6) Uani 1 1 d . . . . .
Pd2 Pd 0.45240(2) 0.36799(2) 0.56182(2) 0.01195(6) Uani 1 1 d . . . . .
Fe1 Fe 0.83719(5) 0.23937(3) 0.41603(2) 0.01267(11) Uani 1 1 d . . . . .
Fe2 Fe 0.15897(5) 0.48098(3) 0.58881(2) 0.01585(11) Uani 1 1 d . . . . .
Cl1 Cl 0.60830(9) 0.42088(5) 0.51416(3) 0.01822(18) Uani 1 1 d . . . . .
Cl2 Cl 0.38036(9) 0.29934(5) 0.48397(3) 0.01831(18) Uani 1 1 d . . . . .
P1 P 0.69206(9) 0.39203(5) 0.39146(3) 0.01061(17) Uani 1 1 d . . . . .
P2 P 0.30677(9) 0.32821(5) 0.61047(4) 0.01325(18) Uani 1 1 d . . . . .
N1 N 0.5248(3) 0.23501(16) 0.36790(12) 0.0159(6) Uani 1 1 d . . . . .
N2 N 0.4749(3) 0.48555(17) 0.63021(12) 0.0174(7) Uani 1 1 d . . . . .
C1 C 0.6426(4) 0.20451(19) 0.39265(14) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.7349(4) 0.1698(2) 0.36613(16) 0.0201(8) Uani 1 1 d . . . . .
H2 H 0.7317 0.1686 0.3305 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8330(5) 0.1371(2) 0.40281(18) 0.0236(9) Uani 1 1 d . . . . .
H3 H 0.9066 0.1103 0.3959 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8002(5) 0.1520(2) 0.45163(17) 0.0244(9) Uani 1 1 d . . . . .
H4 H 0.8482 0.1365 0.4829 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6843(4) 0.1937(2) 0.44577(16) 0.0206(8) Uani 1 1 d . . . . .
H5 H 0.6417 0.2114 0.4723 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8420(4) 0.34220(19) 0.40839(14) 0.0141(7) Uani 1 1 d . . . . .
C7 C 0.9321(4) 0.3117(2) 0.37850(15) 0.0169(7) Uani 1 1 d . . . . .
H7 H 0.9276 0.3161 0.3429 0.020 Uiso 1 1 calc R U . . .
C8 C 1.0296(4) 0.2737(2) 0.41119(17) 0.0197(8) Uani 1 1 d . . . . .
H8 H 1.1017 0.2486 0.4012 0.024 Uiso 1 1 calc R U . . .
C9 C 1.0011(4) 0.2797(2) 0.46149(16) 0.0198(8) Uani 1 1 d . . . . .
H9 H 1.0504 0.2591 0.4907 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8854(4) 0.3219(2) 0.46024(14) 0.0171(7) Uani 1 1 d . . . . .
H10 H 0.8441 0.3344 0.4885 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4737(4) 0.29119(19) 0.37878(14) 0.0142(7) Uani 1 1 d . . . . .
C12 C 0.6583(4) 0.39366(19) 0.32263(13) 0.0138(7) Uani 1 1 d . . . . .
C13 C 0.6121(4) 0.4542(2) 0.29863(15) 0.0209(8) Uani 1 1 d . . . . .
H13 H 0.5993 0.4932 0.3183 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5848(5) 0.4575(2) 0.24608(16) 0.0303(10) Uani 1 1 d . . . . .
H14 H 0.5512 0.4984 0.2299 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6065(5) 0.4014(2) 0.21733(16) 0.0293(9) Uani 1 1 d . . . . .
H15 H 0.5909 0.4043 0.1815 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6509(5) 0.3409(2) 0.24067(15) 0.0266(9) Uani 1 1 d . . . . .
H16 H 0.6644 0.3023 0.2208 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6759(4) 0.3367(2) 0.29335(15) 0.0195(8) Uani 1 1 d . . . . .
H17 H 0.7048 0.2950 0.3093 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7445(4) 0.47902(18) 0.40670(14) 0.0152(7) Uani 1 1 d . . . . .
C19 C 0.6579(4) 0.52580(19) 0.42393(15) 0.0172(8) Uani 1 1 d . . . . .
H19 H 0.5702 0.5120 0.4288 0.021 Uiso 1 1 calc R U . . .
C20 C 0.6988(5) 0.5926(2) 0.43403(17) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.6395 0.6240 0.4460 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8260(5) 0.6130(2) 0.4266(2) 0.0372(12) Uani 1 1 d . . . . .
H21 H 0.8543 0.6585 0.4337 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9120(6) 0.5674(3) 0.4088(2) 0.0450(13) Uani 1 1 d . U . . .
H22 H 0.9985 0.5818 0.4031 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8720(5) 0.5003(2) 0.3992(2) 0.0355(12) Uani 1 1 d . . . . .
H23 H 0.9320 0.4690 0.3874 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3444(4) 0.3147(2) 0.34801(16) 0.0228(8) Uani 1 1 d . . . . .
H24A H 0.3617 0.3545 0.3281 0.034 Uiso 1 1 calc R U . . .
H24B H 0.2801 0.3266 0.3706 0.034 Uiso 1 1 calc R U . . .
H24C H 0.3068 0.2782 0.3252 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3552(4) 0.51579(19) 0.60713(15) 0.0170(8) Uani 1 1 d . . . . .
C32 C 0.2671(5) 0.5521(2) 0.63530(17) 0.0240(9) Uani 1 1 d . . . . .
H32 H 0.2770 0.5548 0.6711 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1636(5) 0.5831(2) 0.60114(19) 0.0295(10) Uani 1 1 d . . . . .
H33 H 0.0911 0.6092 0.6099 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1877(5) 0.5680(2) 0.55091(19) 0.0293(10) Uani 1 1 d . . . . .
H34 H 0.1349 0.5830 0.5204 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3055(4) 0.5261(2) 0.55480(16) 0.0212(8) Uani 1 1 d . . . . .
H35 H 0.3439 0.5084 0.5273 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1570(4) 0.37832(19) 0.59765(16) 0.0176(8) Uani 1 1 d . . . . .
C37 C 0.0736(4) 0.4102(2) 0.63030(18) 0.0251(9) Uani 1 1 d . . . . .
H37 H 0.0849 0.4066 0.6661 0.030 Uiso 1 1 calc R U . . .
C38 C -0.0276(4) 0.4476(2) 0.5997(2) 0.0302(10) Uani 1 1 d . . . . .
H38 H -0.0954 0.4740 0.6115 0.036 Uiso 1 1 calc R U . . .
C39 C -0.0118(4) 0.4393(2) 0.54856(19) 0.0285(10) Uani 1 1 d . . . . .
H39 H -0.0680 0.4583 0.5202 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1032(4) 0.3975(2) 0.54694(16) 0.0209(8) Uani 1 1 d . . . . .
H40 H 0.1380 0.3845 0.5173 0.025 Uiso 1 1 calc R U . . .
C41 C 0.5226(4) 0.4299(2) 0.61872(14) 0.0158(7) Uani 1 1 d . . . . .
C42 C 0.3620(4) 0.3259(2) 0.67884(15) 0.0185(8) Uani 1 1 d . . . . .
C43 C 0.4248(4) 0.2672(2) 0.70037(16) 0.0238(8) Uani 1 1 d . . . . .
H43 H 0.4282 0.2276 0.6803 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4827(5) 0.2667(3) 0.75127(16) 0.0309(10) Uani 1 1 d . . . . .
H44 H 0.5279 0.2273 0.7656 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4740(5) 0.3239(3) 0.78096(16) 0.0313(10) Uani 1 1 d . . . . .
H45 H 0.5125 0.3232 0.8157 0.038 Uiso 1 1 calc R U . . .
C46 C 0.4099(5) 0.3814(2) 0.76039(16) 0.0286(9) Uani 1 1 d . . . . .
H46 H 0.4029 0.4200 0.7811 0.034 Uiso 1 1 calc R U . . .
C47 C 0.3554(4) 0.3831(2) 0.70927(16) 0.0225(8) Uani 1 1 d . . . . .
H47 H 0.3134 0.4233 0.6950 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2512(4) 0.24167(19) 0.59477(14) 0.0163(7) Uani 1 1 d . . . . .
C49 C 0.3379(5) 0.1952(2) 0.57771(17) 0.0233(8) Uani 1 1 d . . . . .
H49 H 0.4269 0.2083 0.5742 0.028 Uiso 1 1 calc R U . . .
C50 C 0.2939(5) 0.1290(2) 0.56570(18) 0.0287(10) Uani 1 1 d . . . . .
H50 H 0.3536 0.0971 0.5544 0.034 Uiso 1 1 calc R U . . .
C51 C 0.1644(5) 0.1097(2) 0.57014(17) 0.0295(10) Uani 1 1 d . . . . .
H51 H 0.1347 0.0648 0.5614 0.035 Uiso 1 1 calc R U . . .
C52 C 0.0773(5) 0.1558(2) 0.58736(18) 0.0288(10) Uani 1 1 d . . . . .
H52 H -0.0118 0.1424 0.5905 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1201(4) 0.2215(2) 0.59996(16) 0.0215(8) Uani 1 1 d . . . . .
H53 H 0.0607 0.2527 0.6121 0.026 Uiso 1 1 calc R U . . .
C54 C 0.6551(4) 0.4068(2) 0.64798(16) 0.0237(9) Uani 1 1 d . . . . .
H54A H 0.6935 0.4431 0.6707 0.036 Uiso 1 1 calc R U . . .
H54B H 0.7173 0.3957 0.6244 0.036 Uiso 1 1 calc R U . . .
H54C H 0.6406 0.3664 0.6679 0.036 Uiso 1 1 calc R U . . .
O1S O 0.8406(4) -0.00535(19) 0.34561(15) 0.0399(8) Uani 1 1 d . . . . .
O2S O 0.6257(4) -0.0394(2) 0.33077(15) 0.0416(9) Uani 1 1 d . . . . .
C1S C 0.7318(6) -0.0377(3) 0.41519(19) 0.0368(11) Uani 1 1 d . . . . .
H1S1 H 0.8224 -0.0445 0.4342 0.055 Uiso 1 1 calc R U . . .
H1S2 H 0.6772 -0.0782 0.4182 0.055 Uiso 1 1 calc R U . . .
H1S3 H 0.6898 0.0016 0.4289 0.055 Uiso 1 1 calc R U . . .
C2S C 0.7412(5) -0.0253(2) 0.36078(19) 0.0298(10) Uani 1 1 d . . . . .
C3S C 0.6257(7) -0.0273(4) 0.2769(2) 0.0557(16) Uani 1 1 d . . . . .
H3S1 H 0.6983 -0.0539 0.2651 0.067 Uiso 1 1 calc R U . . .
H3S2 H 0.6415 0.0214 0.2709 0.067 Uiso 1 1 calc R U . . .
C4S C 0.4914(9) -0.0485(5) 0.2489(3) 0.088(3) Uani 1 1 d . . . . .
H4S1 H 0.4759 -0.0965 0.2557 0.133 Uiso 1 1 calc R U . . .
H4S2 H 0.4900 -0.0420 0.2125 0.133 Uiso 1 1 calc R U . . .
H4S3 H 0.4205 -0.0210 0.2601 0.133 Uiso 1 1 calc R U . . .
O3S O 0.6748(7) 0.2200(3) 0.6573(3) 0.099(2) Uani 1 1 d . . . . .
O4S O 0.8686(5) 0.2779(3) 0.66887(19) 0.0591(12) Uani 1 1 d . . . . .
C5S C 0.7652(8) 0.2574(4) 0.5833(3) 0.066(2) Uani 1 1 d . . . . .
H5S1 H 0.7778 0.2132 0.5679 0.098 Uiso 1 1 calc R U . . .
H5S2 H 0.8401 0.2875 0.5787 0.098 Uiso 1 1 calc R U . . .
H5S3 H 0.6802 0.2775 0.5670 0.098 Uiso 1 1 calc R U . . .
C6S C 0.7615(7) 0.2483(3) 0.6392(3) 0.0558(17) Uani 1 1 d . . . . .
C7S C 0.8657(7) 0.2803(5) 0.7229(3) 0.094(4) Uani 1 1 d . . . . .
H7S1 H 0.8901 0.2353 0.7381 0.113 Uiso 1 1 calc R U . . .
H7S2 H 0.7737 0.2917 0.7291 0.113 Uiso 1 1 calc R U . . .
C8S C 0.9608(10) 0.3315(6) 0.7460(3) 0.104(4) Uani 1 1 d . . . . .
H8S1 H 1.0199 0.3451 0.7219 0.156 Uiso 1 1 calc R U . . .
H8S2 H 1.0152 0.3125 0.7764 0.156 Uiso 1 1 calc R U . . .
H8S3 H 0.9112 0.3711 0.7554 0.156 Uiso 1 1 calc R U . . .


_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 1.986(4) . ?
Pd1 P1 2.2454(9) . ?
Pd1 Cl2 2.4172(9) . ?
Pd1 Cl1 2.4878(9) . ?
Pd2 C41 1.992(4) . ?
Pd2 P2 2.2466(10) . ?
Pd2 Cl1 2.4067(9) . ?
Pd2 Cl2 2.4957(9) . ?
Fe1 C10 2.025(4) . ?
Fe1 C4 2.030(4) . ?
Fe1 C6 2.038(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C5 2.046(4) . ?
Fe1 C9 2.050(4) . ?
Fe1 C7 2.062(4) . ?
Fe1 C2 2.072(4) . ?
Fe1 C8 2.073(4) . ?
Fe1 C1 2.076(4) . ?
Fe2 C40 2.021(4) . ?
Fe2 C34 2.035(4) . ?
Fe2 C36 2.037(4) . ?
Fe2 C33 2.038(4) . ?
Fe2 C38 2.051(4) . ?
Fe2 C39 2.051(4) . ?
Fe2 C35 2.052(4) . ?
Fe2 C37 2.053(4) . ?
Fe2 C32 2.067(4) . ?
Fe2 C31 2.074(4) . ?
P1 C6 1.797(4) . ?
P1 C18 1.821(4) . ?
P1 C12 1.821(4) . ?
P2 C36 1.788(4) . ?
P2 C48 1.823(4) . ?
P2 C42 1.829(4) . ?
N1 C11 1.273(5) . ?
N1 C1 1.400(5) . ?
N2 C41 1.255(5) . ?
N2 C31 1.398(5) . ?
C1 C2 1.427(5) . ?
C1 C5 1.435(6) . ?
C2 C3 1.432(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(5) . ?
C6 C10 1.445(5) . ?
C7 C8 1.421(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.500(5) . ?
C12 C17 1.397(5) . ?
C12 C13 1.400(5) . ?
C13 C14 1.393(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.392(6) . ?
C18 C19 1.395(5) . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C35 1.427(6) . ?
C31 C32 1.439(6) . ?
C32 C33 1.413(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.434(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.433(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.432(6) . ?
C36 C37 1.445(6) . ?
C37 C38 1.411(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.426(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C54 1.507(5) . ?
C42 C47 1.397(6) . ?
C42 C43 1.399(6) . ?
C43 C44 1.396(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.390(6) . ?
C48 C53 1.404(6) . ?
C49 C50 1.399(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1S C2S 1.202(6) . ?
O2S C2S 1.334(6) . ?
O2S C3S 1.461(7) . ?
C1S C2S 1.494(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C3S C4S 1.499(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O3S C6S 1.199(9) . ?
O4S C6S 1.366(9) . ?
O4S C7S 1.451(10) . ?
C5S C6S 1.514(11) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C7S C8S 1.460(13) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?

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 P1 87.84(11) . . ?
C11 Pd1 Cl2 89.23(11) . . ?
P1 Pd1 Cl2 175.25(4) . . ?
C11 Pd1 Cl1 174.49(11) . . ?
P1 Pd1 Cl1 97.47(3) . . ?
Cl2 Pd1 Cl1 85.37(3) . . ?
C41 Pd2 P2 87.44(11) . . ?
C41 Pd2 Cl1 87.60(11) . . ?
P2 Pd2 Cl1 174.40(4) . . ?
C41 Pd2 Cl2 172.90(11) . . ?
P2 Pd2 Cl2 99.46(3) . . ?
Cl1 Pd2 Cl2 85.42(3) . . ?
C10 Fe1 C4 116.81(17) . . ?
C10 Fe1 C6 41.68(15) . . ?
C4 Fe1 C6 154.05(17) . . ?
C10 Fe1 C3 152.72(17) . . ?
C4 Fe1 C3 41.02(18) . . ?
C6 Fe1 C3 164.24(17) . . ?
C10 Fe1 C5 104.57(17) . . ?
C4 Fe1 C5 40.60(17) . . ?
C6 Fe1 C5 120.48(16) . . ?
C3 Fe1 C5 68.76(18) . . ?
C10 Fe1 C9 40.94(16) . . ?
C4 Fe1 C9 103.82(17) . . ?
C6 Fe1 C9 69.20(16) . . ?
C3 Fe1 C9 118.53(17) . . ?
C5 Fe1 C9 121.48(17) . . ?
C10 Fe1 C7 69.08(16) . . ?
C4 Fe1 C7 161.39(17) . . ?
C6 Fe1 C7 40.86(15) . . ?
C3 Fe1 C7 126.54(17) . . ?
C5 Fe1 C7 157.88(16) . . ?
C9 Fe1 C7 68.36(16) . . ?
C10 Fe1 C2 163.25(16) . . ?
C4 Fe1 C2 68.47(18) . . ?
C6 Fe1 C2 127.59(16) . . ?
C3 Fe1 C2 40.71(17) . . ?
C5 Fe1 C2 68.44(17) . . ?
C9 Fe1 C2 155.72(16) . . ?
C7 Fe1 C2 111.35(17) . . ?
C10 Fe1 C8 68.50(17) . . ?
C4 Fe1 C8 123.19(17) . . ?
C6 Fe1 C8 68.41(16) . . ?
C3 Fe1 C8 107.78(17) . . ?
C5 Fe1 C8 158.90(17) . . ?
C9 Fe1 C8 40.44(17) . . ?
C7 Fe1 C8 40.21(16) . . ?
C2 Fe1 C8 123.38(17) . . ?
C10 Fe1 C1 124.79(15) . . ?
C4 Fe1 C1 68.16(16) . . ?
C6 Fe1 C1 109.55(15) . . ?
C3 Fe1 C1 68.20(17) . . ?
C5 Fe1 C1 40.73(16) . . ?
C9 Fe1 C1 160.01(16) . . ?
C7 Fe1 C1 124.59(15) . . ?
C2 Fe1 C1 40.25(15) . . ?
C8 Fe1 C1 159.09(16) . . ?
C40 Fe2 C34 117.26(19) . . ?
C40 Fe2 C36 41.32(16) . . ?
C34 Fe2 C36 154.02(19) . . ?
C40 Fe2 C33 153.01(19) . . ?
C34 Fe2 C33 41.2(2) . . ?
C36 Fe2 C33 164.10(19) . . ?
C40 Fe2 C38 68.66(19) . . ?
C34 Fe2 C38 123.03(19) . . ?
C36 Fe2 C38 68.85(18) . . ?
C33 Fe2 C38 106.99(19) . . ?
C40 Fe2 C39 41.00(18) . . ?
C34 Fe2 C39 104.33(19) . . ?
C36 Fe2 C39 68.97(17) . . ?
C33 Fe2 C39 118.45(19) . . ?
C38 Fe2 C39 40.2(2) . . ?
C40 Fe2 C35 105.29(17) . . ?
C34 Fe2 C35 41.05(18) . . ?
C36 Fe2 C35 120.20(17) . . ?
C33 Fe2 C35 69.14(19) . . ?
C38 Fe2 C35 159.70(19) . . ?
C39 Fe2 C35 122.73(19) . . ?
C40 Fe2 C37 69.11(18) . . ?
C34 Fe2 C37 161.08(19) . . ?
C36 Fe2 C37 41.39(16) . . ?
C33 Fe2 C37 125.74(19) . . ?
C38 Fe2 C37 40.24(19) . . ?
C39 Fe2 C37 68.0(2) . . ?
C35 Fe2 C37 157.60(18) . . ?
C40 Fe2 C32 163.84(17) . . ?
C34 Fe2 C32 68.11(19) . . ?
C36 Fe2 C32 128.07(17) . . ?
C33 Fe2 C32 40.27(19) . . ?
C38 Fe2 C32 122.6(2) . . ?
C39 Fe2 C32 155.03(19) . . ?
C35 Fe2 C32 68.06(17) . . ?
C37 Fe2 C32 111.08(19) . . ?
C40 Fe2 C31 124.91(16) . . ?
C34 Fe2 C31 68.63(17) . . ?
C36 Fe2 C31 109.09(16) . . ?
C33 Fe2 C31 68.80(18) . . ?
C38 Fe2 C31 158.43(19) . . ?
C39 Fe2 C31 160.78(19) . . ?
C35 Fe2 C31 40.47(16) . . ?
C37 Fe2 C31 123.99(18) . . ?
C32 Fe2 C31 40.67(16) . . ?
Pd2 Cl1 Pd1 94.83(3) . . ?
Pd1 Cl2 Pd2 94.37(3) . . ?
C6 P1 C18 104.80(18) . . ?
C6 P1 C12 106.38(17) . . ?
C18 P1 C12 102.23(17) . . ?
C6 P1 Pd1 106.87(13) . . ?
C18 P1 Pd1 114.20(13) . . ?
C12 P1 Pd1 121.06(12) . . ?
C36 P2 C48 104.68(19) . . ?
C36 P2 C42 108.7(2) . . ?
C48 P2 C42 104.02(18) . . ?
C36 P2 Pd2 107.53(13) . . ?
C48 P2 Pd2 113.36(13) . . ?
C42 P2 Pd2 117.72(13) . . ?
C11 N1 C1 127.4(3) . . ?
C41 N2 C31 126.9(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 C5 128.9(4) . . ?
C2 C1 C5 108.1(4) . . ?
N1 C1 Fe1 133.6(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C5 C1 Fe1 68.5(2) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 Fe1 70.0(2) . . ?
C3 C2 Fe1 68.6(2) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 Fe1 68.9(2) . . ?
C2 C3 Fe1 70.7(2) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 125.8 . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 Fe1 70.3(2) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 107.7(4) . . ?
C4 C5 Fe1 69.1(2) . . ?
C1 C5 Fe1 70.8(2) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 107.3(3) . . ?
C7 C6 P1 131.9(3) . . ?
C10 C6 P1 120.7(3) . . ?
C7 C6 Fe1 70.5(2) . . ?
C10 C6 Fe1 68.7(2) . . ?
P1 C6 Fe1 122.5(2) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 Fe1 68.7(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 108.5(4) . . ?
C7 C8 Fe1 69.5(2) . . ?
C9 C8 Fe1 68.9(2) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 127.4 . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 Fe1 70.6(2) . . ?
C10 C9 Fe1 68.6(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 Fe1 69.6(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.4 . . ?
N1 C11 C24 119.2(3) . . ?
N1 C11 Pd1 127.3(3) . . ?
C24 C11 Pd1 113.3(3) . . ?
C17 C12 C13 119.3(3) . . ?
C17 C12 P1 122.3(3) . . ?
C13 C12 P1 118.4(3) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.0(4) . . ?
C23 C18 P1 119.5(3) . . ?
C19 C18 P1 121.5(3) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.3(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C31 C35 129.8(4) . . ?
N2 C31 C32 122.5(4) . . ?
C35 C31 C32 107.1(4) . . ?
N2 C31 Fe2 133.3(3) . . ?
C35 C31 Fe2 68.9(2) . . ?
C32 C31 Fe2 69.4(2) . . ?
C33 C32 C31 109.1(4) . . ?
C33 C32 Fe2 68.7(2) . . ?
C31 C32 Fe2 69.9(2) . . ?
C33 C32 H32 125.5 . . ?
C31 C32 H32 125.5 . . ?
Fe2 C32 H32 127.5 . . ?
C32 C33 C34 107.6(4) . . ?
C32 C33 Fe2 71.0(2) . . ?
C34 C33 Fe2 69.3(2) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe2 C33 H33 125.1 . . ?
C35 C34 C33 108.0(4) . . ?
C35 C34 Fe2 70.1(2) . . ?
C33 C34 Fe2 69.5(2) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe2 C34 H34 126.0 . . ?
C31 C35 C34 108.2(4) . . ?
C31 C35 Fe2 70.6(2) . . ?
C34 C35 Fe2 68.9(2) . . ?
C31 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
Fe2 C35 H35 126.2 . . ?
C40 C36 C37 106.9(4) . . ?
C40 C36 P2 120.7(3) . . ?
C37 C36 P2 132.4(3) . . ?
C40 C36 Fe2 68.7(2) . . ?
C37 C36 Fe2 69.9(2) . . ?
P2 C36 Fe2 123.2(2) . . ?
C38 C37 C36 108.0(4) . . ?
C38 C37 Fe2 69.8(3) . . ?
C36 C37 Fe2 68.7(2) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Fe2 C37 H37 127.0 . . ?
C39 C38 C37 108.9(4) . . ?
C39 C38 Fe2 69.9(3) . . ?
C37 C38 Fe2 70.0(2) . . ?
C39 C38 H38 125.6 . . ?
C37 C38 H38 125.6 . . ?
Fe2 C38 H38 126.2 . . ?
C38 C39 C40 108.1(4) . . ?
C38 C39 Fe2 69.9(3) . . ?
C40 C39 Fe2 68.4(2) . . ?
C38 C39 H39 126.0 . . ?
C40 C39 H39 126.0 . . ?
Fe2 C39 H39 127.4 . . ?
C39 C40 C36 108.2(4) . . ?
C39 C40 Fe2 70.6(2) . . ?
C36 C40 Fe2 70.0(2) . . ?
C39 C40 H40 125.9 . . ?
C36 C40 H40 125.9 . . ?
Fe2 C40 H40 125.1 . . ?
N2 C41 C54 118.5(4) . . ?
N2 C41 Pd2 128.3(3) . . ?
C54 C41 Pd2 113.1(3) . . ?
C47 C42 C43 119.1(4) . . ?
C47 C42 P2 122.0(3) . . ?
C43 C42 P2 118.7(3) . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C49 C48 C53 119.5(4) . . ?
C49 C48 P2 120.5(3) . . ?
C53 C48 P2 120.1(3) . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C48 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C41 C54 H54A 109.5 . . ?
C41 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C41 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2S O2S C3S 115.3(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S O2S 123.7(5) . . ?
O1S C2S C1S 124.4(5) . . ?
O2S C2S C1S 111.9(4) . . ?
O2S C3S C4S 108.1(5) . . ?
O2S C3S H3S1 110.1 . . ?
C4S C3S H3S1 110.1 . . ?
O2S C3S H3S2 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C6S O4S C7S 117.2(5) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O3S C6S O4S 121.4(8) . . ?
O3S C6S C5S 125.9(8) . . ?
O4S C6S C5S 112.7(6) . . ?
O4S C7S C8S 109.4(6) . . ?
O4S C7S H7S1 109.8 . . ?
C8S C7S H7S1 109.8 . . ?
O4S C7S H7S2 109.8 . . ?
C8S C7S H7S2 109.8 . . ?
H7S1 C7S H7S2 108.2 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_mo_ks838_sq
_database_code_depnum_ccdc_archive 'CCDC 1857572'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C40 H35 Fe N O2 P2 Pd, H2 O, 1.5(C4 H8 O2)
;
_chemical_formula_sum            'C46 H49 Fe N O6 P2 Pd'
_chemical_formula_weight         936.05

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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7665(3)
_cell_length_b                   11.6683(4)
_cell_length_c                   17.5540(7)
_cell_angle_alpha                84.011(2)
_cell_angle_beta                 82.1170(10)
_cell_angle_gamma                77.9530(10)
_cell_volume                     1931.96(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             964

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34617
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8879
_reflns_number_gt                7843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.2516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8879
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.28516(2) 0.73408(2) 0.70314(2) 0.01681(4) Uani 1 1 d . . . . .
Fe Fe 0.45680(3) 0.42548(2) 0.66491(2) 0.02107(6) Uani 1 1 d . . . . .
P1 P 0.14087(5) 0.60091(4) 0.69691(2) 0.01677(9) Uani 1 1 d . . . . .
P2 P 0.39122(5) 0.89291(4) 0.70149(3) 0.01817(9) Uani 1 1 d . . . . .
O1 O 0.35503(16) 0.89676(13) 0.48067(8) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.26966(14) 0.80020(12) 0.58596(7) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.42328(17) 0.56750(14) 0.81620(9) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.50615(19) 0.50370(16) 0.75665(11) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.57549(19) 0.54414(18) 0.68420(12) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.565215 0.623267 0.662847 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6625(2) 0.4439(2) 0.65022(13) 0.0330(5) Uani 1 1 d . . . . .
H3 H 0.721409 0.445078 0.602470 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6463(2) 0.34276(19) 0.69955(14) 0.0355(5) Uani 1 1 d . . . . .
H4 H 0.691923 0.264296 0.690538 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5499(2) 0.37859(18) 0.76494(12) 0.0307(4) Uani 1 1 d . . . . .
H5 H 0.519721 0.328070 0.807030 0.037 Uiso 1 1 calc R U . . .
C6 C 0.24757(17) 0.47795(15) 0.65033(10) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.33515(19) 0.49445(17) 0.57897(10) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.338250 0.567000 0.549352 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4163(2) 0.38279(19) 0.56069(11) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.482315 0.367532 0.516126 0.034 Uiso 1 1 calc R U . . .
C9 C 0.38200(19) 0.29774(17) 0.62026(12) 0.0274(4) Uani 1 1 d . . . . .
H9 H 0.421748 0.216061 0.622475 0.033 Uiso 1 1 calc R U . . .
C10 C 0.27808(18) 0.35551(16) 0.67607(11) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.236463 0.319566 0.722023 0.026 Uiso 1 1 calc R U . . .
C11 C 0.32987(19) 0.66124(16) 0.80621(10) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.04315(18) 0.53682(15) 0.78091(10) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.1129(2) 0.47822(17) 0.84255(11) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.212212 0.470017 0.840105 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0382(2) 0.43209(18) 0.90711(11) 0.0303(4) Uani 1 1 d . . . . .
H14 H 0.086286 0.392758 0.948856 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1062(2) 0.4431(2) 0.91099(12) 0.0349(5) Uani 1 1 d . . . . .
H15 H -0.157363 0.412375 0.955690 0.042 Uiso 1 1 calc R U . . .
C16 C -0.1762(2) 0.4988(2) 0.84992(12) 0.0356(5) Uani 1 1 d . . . . .
H16 H -0.275195 0.504759 0.852287 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1023(2) 0.54610(18) 0.78503(11) 0.0264(4) Uani 1 1 d . . . . .
H17 H -0.151064 0.584860 0.743379 0.032 Uiso 1 1 calc R U . . .
C18 C 0.00968(18) 0.66636(16) 0.63250(10) 0.0206(4) Uani 1 1 d . . . . .
C19 C -0.0389(2) 0.59816(19) 0.58549(12) 0.0304(4) Uani 1 1 d . . . . .
H19 H -0.006517 0.515370 0.588132 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1351(2) 0.6517(2) 0.53464(13) 0.0395(5) Uani 1 1 d . . . . .
H20 H -0.167956 0.605331 0.502392 0.047 Uiso 1 1 calc R U . . .
C21 C -0.1828(2) 0.7719(2) 0.53092(12) 0.0398(6) Uani 1 1 d . . . . .
H21 H -0.247552 0.807942 0.495645 0.048 Uiso 1 1 calc R U . . .
C22 C -0.1372(2) 0.8397(2) 0.57797(13) 0.0381(5) Uani 1 1 d . . . . .
H22 H -0.171623 0.922221 0.575787 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0404(2) 0.78721(18) 0.62885(12) 0.0285(4) Uani 1 1 d . . . . .
H23 H -0.008452 0.834141 0.661128 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2545(2) 0.71560(18) 0.87618(11) 0.0301(4) Uani 1 1 d . . . . .
H31 H 0.291251 0.689009 0.923687 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1393(3) 0.79871(19) 0.87758(12) 0.0371(5) Uani 1 1 d . . . . .
H32 H 0.106183 0.828535 0.829573 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0567(3) 0.8497(2) 0.94894(14) 0.0615(8) Uani 1 1 d . . . . .
H33A H -0.033450 0.823326 0.958969 0.092 Uiso 1 1 calc R U . . .
H33B H 0.039175 0.935703 0.941530 0.092 Uiso 1 1 calc R U . . .
H33C H 0.110478 0.823372 0.992913 0.092 Uiso 1 1 calc R U . . .
C41 C 0.4376(2) 0.92051(17) 0.59792(11) 0.0252(4) Uani 1 1 d . . . . .
H41A H 0.425364 1.006342 0.584745 0.030 Uiso 1 1 calc R U . . .
H41B H 0.538202 0.885207 0.584022 0.030 Uiso 1 1 calc R U . . .
C42 C 0.34736(19) 0.86968(16) 0.55076(10) 0.0214(4) Uani 1 1 d . . . . .
C43 C 0.25674(19) 1.01702(15) 0.73240(11) 0.0214(4) Uani 1 1 d . . . . .
C44 C 0.1482(2) 1.06475(18) 0.68757(14) 0.0327(5) Uani 1 1 d . . . . .
H44 H 0.149294 1.037545 0.638299 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0382(2) 1.1525(2) 0.71531(17) 0.0439(6) Uani 1 1 d . . . . .
H45 H -0.035017 1.186161 0.684514 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0354(3) 1.1906(2) 0.78737(16) 0.0467(7) Uani 1 1 d . . . . .
H46 H -0.040607 1.249599 0.806373 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1417(3) 1.1439(2) 0.83169(14) 0.0483(7) Uani 1 1 d . . . . .
H47 H 0.139193 1.170904 0.881173 0.058 Uiso 1 1 calc R U . . .
C48 C 0.2526(3) 1.05755(18) 0.80477(12) 0.0359(5) Uani 1 1 d . . . . .
H48 H 0.326180 1.025811 0.835723 0.043 Uiso 1 1 calc R U . . .
C49 C 0.54567(19) 0.90475(17) 0.74457(11) 0.0258(4) Uani 1 1 d . . . . .
C50 C 0.6021(2) 0.82182(19) 0.79884(13) 0.0368(5) Uani 1 1 d . . . . .
H50 H 0.560142 0.755371 0.814698 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7203(3) 0.8342(2) 0.83091(15) 0.0435(6) Uani 1 1 d . . . . .
H51 H 0.753816 0.779119 0.871265 0.052 Uiso 1 1 calc R U . A 1
C52A C 0.7880(6) 0.9226(6) 0.8058(4) 0.0339(10) Uani 0.723(3) 1 d . . P B 1
H52A H 0.865831 0.932790 0.829652 0.041 Uiso 0.723(3) 1 calc R U P B 1
C53A C 0.7416(3) 0.9987(3) 0.7444(2) 0.0372(7) Uani 0.723(3) 1 d . . P B 1
H53A H 0.792055 1.058551 0.723959 0.045 Uiso 0.723(3) 1 calc R U P B 1
C54A C 0.6232(3) 0.9892(3) 0.71220(19) 0.0318(7) Uani 0.723(3) 1 d . . P B 1
H54A H 0.595154 1.039486 0.668592 0.038 Uiso 0.723(3) 1 calc R U P B 1
C52B C 0.762(2) 0.943(2) 0.8200(13) 0.0339(10) Uani 0.277(3) 1 d . . P B 2
H52B H 0.844731 0.949608 0.840310 0.041 Uiso 0.277(3) 1 calc R U P B 2
C53B C 0.6923(9) 1.0364(8) 0.7833(6) 0.0372(7) Uani 0.277(3) 1 d . . P B 2
H53B H 0.721575 1.109719 0.779508 0.045 Uiso 0.277(3) 1 calc R U P B 2
C54B C 0.5738(9) 1.0249(7) 0.7500(5) 0.0318(7) Uani 0.277(3) 1 d . . P B 2
H54B H 0.511869 1.092618 0.731002 0.038 Uiso 0.277(3) 1 calc R U P B 2
O1W O 0.1394(6) 0.8305(9) 0.4234(3) 0.0640(18) Uani 0.646(13) 1 d . . P . .
O2W O 0.1528(13) 0.7733(12) 0.4369(6) 0.0640(18) Uani 0.354(13) 1 d . . P . .
H1O H 0.217401 0.835267 0.448180 0.077 Uiso 1 1 d R U . . .
H2O H 0.071001 0.847567 0.459781 0.077 Uiso 0.646(13) 1 d R U P . .
H3O H 0.111901 0.771767 0.483681 0.077 Uiso 0.354(13) 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 1.9817(17) . ?
Pd O2 2.1342(12) . ?
Pd P2 2.3001(5) . ?
Pd P1 2.3247(5) . ?
Fe C4 2.041(2) . ?
Fe C7 2.0431(19) . ?
Fe C3 2.0434(19) . ?
Fe C6 2.0505(17) . ?
Fe C10 2.0541(17) . ?
Fe C8 2.055(2) . ?
Fe C9 2.0555(19) . ?
Fe C5 2.059(2) . ?
Fe C2 2.0618(19) . ?
Fe C1 2.0884(19) . ?
P1 C6 1.7889(18) . ?
P1 C18 1.8200(18) . ?
P1 C12 1.8237(18) . ?
P2 C49 1.8132(19) . ?
P2 C43 1.8142(18) . ?
P2 C41 1.8241(19) . ?
O1 C42 1.234(2) . ?
O2 C42 1.280(2) . ?
N1 C11 1.283(2) . ?
N1 C1 1.407(3) . ?
C1 C5 1.431(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.427(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.435(2) . ?
C6 C7 1.436(2) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C31 1.474(3) . ?
C12 C17 1.395(2) . ?
C12 C13 1.399(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.390(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C32 1.322(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.500(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C42 1.528(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C48 1.394(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.393(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.370(3) . ?
C49 C54A 1.394(3) . ?
C49 C54B 1.498(9) . ?
C50 C51 1.392(3) . ?
C50 H50 0.9500 . ?
C51 C52A 1.343(9) . ?
C51 C52B 1.40(3) . ?
C51 H51 0.9500 . ?
C52A C53A 1.387(9) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.383(4) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C52B C53B 1.32(3) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.403(11) . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
O1W O2W 0.677(11) . ?
O1W H1O 0.9417 . ?
O1W H2O 0.8645 . ?
O1W H3O 1.2282 . ?
O2W H1O 1.1029 . ?
O2W H2O 1.1166 . ?
O2W H3O 0.8632 . ?

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 Pd O2 171.14(7) . . ?
C11 Pd P2 97.34(5) . . ?
O2 Pd P2 81.22(4) . . ?
C11 Pd P1 90.30(5) . . ?
O2 Pd P1 92.47(4) . . ?
P2 Pd P1 168.723(16) . . ?
C4 Fe C7 150.27(9) . . ?
C4 Fe C3 40.47(9) . . ?
C7 Fe C3 118.15(8) . . ?
C4 Fe C6 165.42(8) . . ?
C7 Fe C6 41.07(7) . . ?
C3 Fe C6 153.91(8) . . ?
C4 Fe C10 125.82(8) . . ?
C7 Fe C10 68.99(7) . . ?
C3 Fe C10 162.89(8) . . ?
C6 Fe C10 40.92(7) . . ?
C4 Fe C8 115.74(9) . . ?
C7 Fe C8 40.53(8) . . ?
C3 Fe C8 106.25(8) . . ?
C6 Fe C8 68.31(7) . . ?
C10 Fe C8 68.29(8) . . ?
C4 Fe C9 105.11(8) . . ?
C7 Fe C9 68.41(8) . . ?
C3 Fe C9 125.05(8) . . ?
C6 Fe C9 68.30(7) . . ?
C10 Fe C9 40.50(7) . . ?
C8 Fe C9 40.42(8) . . ?
C4 Fe C5 40.53(9) . . ?
C7 Fe C5 168.49(8) . . ?
C3 Fe C5 68.03(9) . . ?
C6 Fe C5 129.59(8) . . ?
C10 Fe C5 108.04(8) . . ?
C8 Fe C5 149.87(8) . . ?
C9 Fe C5 117.08(8) . . ?
C4 Fe C2 68.36(8) . . ?
C7 Fe C2 109.51(8) . . ?
C3 Fe C2 40.68(8) . . ?
C6 Fe C2 121.38(7) . . ?
C10 Fe C2 155.05(8) . . ?
C8 Fe C2 127.76(8) . . ?
C9 Fe C2 163.92(8) . . ?
C5 Fe C2 68.18(8) . . ?
C4 Fe C1 68.10(8) . . ?
C7 Fe C1 130.72(8) . . ?
C3 Fe C1 68.09(8) . . ?
C6 Fe C1 111.30(7) . . ?
C10 Fe C1 120.49(8) . . ?
C8 Fe C1 167.09(8) . . ?
C9 Fe C1 152.33(8) . . ?
C5 Fe C1 40.35(7) . . ?
C2 Fe C1 40.57(8) . . ?
C6 P1 C18 105.50(8) . . ?
C6 P1 C12 104.98(8) . . ?
C18 P1 C12 105.25(8) . . ?
C6 P1 Pd 107.14(6) . . ?
C18 P1 Pd 108.55(6) . . ?
C12 P1 Pd 124.06(6) . . ?
C49 P2 C43 105.06(9) . . ?
C49 P2 C41 105.11(9) . . ?
C43 P2 C41 106.90(9) . . ?
C49 P2 Pd 129.58(7) . . ?
C43 P2 Pd 108.09(6) . . ?
C41 P2 Pd 100.32(6) . . ?
C42 O2 Pd 122.14(12) . . ?
C11 N1 C1 125.05(16) . . ?
N1 C1 C5 122.11(17) . . ?
N1 C1 C2 130.30(17) . . ?
C5 C1 C2 107.19(17) . . ?
N1 C1 Fe 133.10(13) . . ?
C5 C1 Fe 68.72(11) . . ?
C2 C1 Fe 68.72(11) . . ?
C3 C2 C1 107.66(18) . . ?
C3 C2 Fe 68.97(11) . . ?
C1 C2 Fe 70.71(11) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.7 . . ?
C4 C3 C2 108.52(19) . . ?
C4 C3 Fe 69.68(12) . . ?
C2 C3 Fe 70.35(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.21(18) . . ?
C3 C4 Fe 69.85(11) . . ?
C5 C4 Fe 70.41(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 125.4 . . ?
C4 C5 C1 108.41(19) . . ?
C4 C5 Fe 69.06(12) . . ?
C1 C5 Fe 70.93(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 107.85(16) . . ?
C10 C6 P1 130.78(13) . . ?
C7 C6 P1 120.95(13) . . ?
C10 C6 Fe 69.67(10) . . ?
C7 C6 Fe 69.18(10) . . ?
P1 C6 Fe 120.74(9) . . ?
C8 C7 C6 107.65(16) . . ?
C8 C7 Fe 70.19(11) . . ?
C6 C7 Fe 69.74(10) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 125.5 . . ?
C7 C8 C9 108.47(16) . . ?
C7 C8 Fe 69.28(11) . . ?
C9 C8 Fe 69.81(11) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.46(17) . . ?
C8 C9 Fe 69.77(11) . . ?
C10 C9 Fe 69.69(10) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.55(16) . . ?
C9 C10 Fe 69.80(10) . . ?
C6 C10 Fe 69.41(10) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.1 . . ?
N1 C11 C31 116.84(16) . . ?
N1 C11 Pd 123.37(14) . . ?
C31 C11 Pd 119.80(13) . . ?
C17 C12 C13 118.89(16) . . ?
C17 C12 P1 120.64(14) . . ?
C13 C12 P1 120.46(14) . . ?
C14 C13 C12 120.44(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.16(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.06(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.22(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.20(18) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.45(17) . . ?
C23 C18 P1 119.23(14) . . ?
C19 C18 P1 121.30(14) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.40(19) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.2(2) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C32 C31 C11 124.71(18) . . ?
C32 C31 H31 117.6 . . ?
C11 C31 H31 117.6 . . ?
C31 C32 C33 125.2(2) . . ?
C31 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C41 P2 112.17(12) . . ?
C42 C41 H41A 109.2 . . ?
P2 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
P2 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
O1 C42 O2 123.73(18) . . ?
O1 C42 C41 118.05(16) . . ?
O2 C42 C41 118.21(15) . . ?
C48 C43 C44 119.21(19) . . ?
C48 C43 P2 120.21(15) . . ?
C44 C43 P2 120.25(15) . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.4(2) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 C54A 118.3(2) . . ?
C50 C49 C54B 114.0(3) . . ?
C50 C49 P2 122.11(15) . . ?
C54A C49 P2 118.63(17) . . ?
C54B C49 P2 118.3(3) . . ?
C49 C50 C51 120.5(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52A C51 C50 121.2(4) . . ?
C50 C51 C52B 118.7(9) . . ?
C52A C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52A C53A 118.5(5) . . ?
C51 C52A H52A 120.8 . . ?
C53A C52A H52A 120.8 . . ?
C54A C53A C52A 121.3(4) . . ?
C54A C53A H53A 119.3 . . ?
C52A C53A H53A 119.3 . . ?
C53A C54A C49 119.2(3) . . ?
C53A C54A H54A 120.4 . . ?
C49 C54A H54A 120.4 . . ?
C53B C52B C51 123.8(17) . . ?
C53B C52B H52B 118.1 . . ?
C51 C52B H52B 118.1 . . ?
C52B C53B C54B 118.1(13) . . ?
C52B C53B H53B 121.0 . . ?
C54B C53B H53B 121.0 . . ?
C53B C54B C49 119.4(7) . . ?
C53B C54B H54B 120.3 . . ?
C49 C54B H54B 120.3 . . ?
O2W O1W H1O 84.2 . . ?
O2W O1W H2O 92.0 . . ?
H1O O1W H2O 101.1 . . ?
O2W O1W H3O 42.7 . . ?
H1O O1W H3O 81.3 . . ?
H2O O1W H3O 51.7 . . ?
O1W O2W H1O 58.2 . . ?
O1W O2W H2O 50.7 . . ?
H1O O2W H2O 77.9 . . ?
O1W O2W H3O 105.2 . . ?
H1O O2W H3O 92.5 . . ?
H2O O2W H3O 56.9 . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.063



# start Validation Reply Form
_vrf_PLAT420_mo_ks838_sq         
;
PROBLEM: D-H Without Acceptor  O1W      --H2O Please Check 
RESPONSE: The water molecules is situated so that it
form only one O---H...O hydrogen bond toward the 
carboxylate moiety.
;
# end Validation Reply Form


#===END

####################################################################### 
# 
# 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_mo_ks840
_database_code_depnum_ccdc_archive 'CCDC 1857571'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H33 Fe N O2 P2 Pd, C H Cl3'
_chemical_formula_sum            'C39 H34 Cl3 Fe N O2 P2 Pd'
_chemical_formula_weight         879.21

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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2257(6)
_cell_length_b                   10.2128(3)
_cell_length_c                   21.7891(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.4930(10)
_cell_angle_gamma                90
_cell_volume                     3590.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1776

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.254
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            52455
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8253
_reflns_number_gt                7575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+1.6036P] 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         8253
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.47841(2) 0.70706(2) 0.72834(2) 0.01115(4) Uani 1 1 d . . . . .
Fe Fe 0.66117(2) 0.48348(2) 0.78806(2) 0.01337(5) Uani 1 1 d . . . . .
P1 P 0.49302(2) 0.58110(4) 0.81989(2) 0.01196(8) Uani 1 1 d . . . . .
P2 P 0.47553(2) 0.84530(4) 0.64398(2) 0.01100(8) Uani 1 1 d . . . . .
O1 O 0.58703(7) 1.07476(11) 0.79266(6) 0.0209(2) Uani 1 1 d . . . . .
O2 O 0.52310(7) 0.88287(11) 0.78376(6) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.48793(8) 0.45308(13) 0.66914(6) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.57532(9) 0.45312(15) 0.69452(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.63181(10) 0.55669(16) 0.69472(8) 0.0164(3) Uani 1 1 d . . . . .
H2 H 0.617188 0.644756 0.681732 0.020 Uiso 1 1 calc R U . . .
C3 C 0.71369(10) 0.50418(17) 0.71785(8) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.763155 0.550874 0.722595 0.024 Uiso 1 1 calc R U . . .
C4 C 0.70821(10) 0.36934(17) 0.73257(8) 0.0211(3) Uani 1 1 d . . . . .
H4 H 0.753511 0.310531 0.749093 0.025 Uiso 1 1 calc R U . . .
C5 C 0.62323(10) 0.33791(16) 0.71826(8) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.602022 0.254494 0.723610 0.022 Uiso 1 1 calc R U . . .
C6 C 0.60041(9) 0.53675(16) 0.84949(7) 0.0153(3) Uani 1 1 d . . . . .
C7 C 0.66133(10) 0.63385(16) 0.84967(8) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.650577 0.723236 0.837626 0.020 Uiso 1 1 calc R U . . .
C8 C 0.74038(10) 0.57207(18) 0.87108(8) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.791707 0.613270 0.876147 0.026 Uiso 1 1 calc R U . . .
C9 C 0.72927(10) 0.43810(18) 0.88356(8) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.772000 0.374346 0.897999 0.026 Uiso 1 1 calc R U . . .
C10 C 0.64362(10) 0.41524(17) 0.87087(8) 0.0186(3) Uani 1 1 d . . . . .
H10 H 0.619287 0.334180 0.875661 0.022 Uiso 1 1 calc R U . . .
C11 C 0.44179(9) 0.54465(15) 0.67608(7) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.43024(10) 0.43461(16) 0.81414(7) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.45429(11) 0.30978(16) 0.80163(8) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.505345 0.298158 0.794735 0.024 Uiso 1 1 calc R U . . .
C14 C 0.40364(13) 0.20250(18) 0.79924(10) 0.0284(4) Uani 1 1 d . . . . .
H14 H 0.421394 0.117178 0.792799 0.034 Uiso 1 1 calc R U . . .
C15 C 0.32754(14) 0.2195(2) 0.80621(11) 0.0368(5) Uani 1 1 d . . . . .
H15 H 0.292850 0.145992 0.803950 0.044 Uiso 1 1 calc R U . . .
C16 C 0.30167(12) 0.3436(2) 0.81650(11) 0.0349(5) Uani 1 1 d . . . . .
H16 H 0.248892 0.355358 0.820404 0.042 Uiso 1 1 calc R U . . .
C17 C 0.35313(11) 0.45040(18) 0.82107(9) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.335796 0.535072 0.828974 0.029 Uiso 1 1 calc R U . . .
C18 C 0.47837(9) 0.67226(16) 0.88689(8) 0.0153(3) Uani 1 1 d . . . . .
C19 C 0.51619(10) 0.62970(17) 0.95125(8) 0.0180(3) Uani 1 1 d . . . . .
H19 H 0.547569 0.550996 0.959829 0.022 Uiso 1 1 calc R U . . .
C20 C 0.50843(11) 0.70138(18) 1.00309(9) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.535020 0.672458 1.046914 0.028 Uiso 1 1 calc R U . . .
C21 C 0.46163(12) 0.81537(19) 0.99044(9) 0.0265(4) Uani 1 1 d . . . . .
H21 H 0.456512 0.865032 1.025694 0.032 Uiso 1 1 calc R U . . .
C22 C 0.42237(12) 0.85688(18) 0.92651(10) 0.0274(4) Uani 1 1 d . . . . .
H22 H 0.389219 0.933740 0.918036 0.033 Uiso 1 1 calc R U . . .
C23 C 0.43118(11) 0.78667(17) 0.87459(9) 0.0217(3) Uani 1 1 d . . . . .
H23 H 0.405121 0.816608 0.830887 0.026 Uiso 1 1 calc R U . . .
C24 C 0.34919(10) 0.52953(18) 0.64352(9) 0.0219(3) Uani 1 1 d . . . . .
H24A H 0.337323 0.457628 0.611774 0.033 Uiso 1 1 calc R U . . .
H24B H 0.325608 0.610991 0.620860 0.033 Uiso 1 1 calc R U . . .
H24C H 0.324525 0.510160 0.676776 0.033 Uiso 1 1 calc R U . . .
C41 C 0.55284(9) 0.96422(16) 0.69044(8) 0.0152(3) Uani 1 1 d . . . . .
H41A H 0.608220 0.936765 0.691038 0.018 Uiso 1 1 calc R U . . .
H41B H 0.540140 1.050657 0.668632 0.018 Uiso 1 1 calc R U . . .
C42 C 0.55437(9) 0.97653(15) 0.76125(7) 0.0142(3) Uani 1 1 d . . . . .
C43 C 0.37884(9) 0.93599(15) 0.61154(7) 0.0136(3) Uani 1 1 d . . . . .
C44 C 0.36714(10) 1.05418(16) 0.63908(8) 0.0181(3) Uani 1 1 d . . . . .
H44 H 0.410776 1.090135 0.675094 0.022 Uiso 1 1 calc R U . . .
C45 C 0.29164(11) 1.11976(18) 0.61396(9) 0.0247(4) Uani 1 1 d . . . . .
H45 H 0.283943 1.200209 0.632960 0.030 Uiso 1 1 calc R U . . .
C46 C 0.22767(11) 1.06804(19) 0.56131(9) 0.0251(4) Uani 1 1 d . . . . .
H46 H 0.176403 1.113293 0.544046 0.030 Uiso 1 1 calc R U . . .
C47 C 0.23879(10) 0.94996(18) 0.53391(9) 0.0233(4) Uani 1 1 d . . . . .
H47 H 0.194941 0.914345 0.497949 0.028 Uiso 1 1 calc R U . . .
C48 C 0.31361(10) 0.88375(16) 0.55881(8) 0.0179(3) Uani 1 1 d . . . . .
H48 H 0.320668 0.802674 0.540040 0.022 Uiso 1 1 calc R U . . .
C49 C 0.50272(9) 0.80365(15) 0.57303(7) 0.0141(3) Uani 1 1 d . . . . .
C50 C 0.55528(10) 0.88356(16) 0.55341(8) 0.0176(3) Uani 1 1 d . . . . .
H50 H 0.577942 0.960314 0.577712 0.021 Uiso 1 1 calc R U . . .
C51 C 0.57477(10) 0.85178(18) 0.49857(8) 0.0220(3) Uani 1 1 d . . . . .
H51 H 0.612176 0.905313 0.486478 0.026 Uiso 1 1 calc R U . . .
C52 C 0.54022(11) 0.74302(18) 0.46148(8) 0.0225(3) Uani 1 1 d . . . . .
H52 H 0.552360 0.723094 0.423211 0.027 Uiso 1 1 calc R U . . .
C53 C 0.48772(12) 0.66318(18) 0.48049(9) 0.0254(4) Uani 1 1 d . . . . .
H53 H 0.463427 0.588576 0.454930 0.030 Uiso 1 1 calc R U . . .
C54 C 0.47027(11) 0.69152(17) 0.53684(9) 0.0219(3) Uani 1 1 d . . . . .
H54 H 0.436138 0.634154 0.550613 0.026 Uiso 1 1 calc R U . . .
C1S C 0.69866(11) 0.99683(18) 0.93622(9) 0.0239(4) Uani 1 1 d . . . . .
H1S H 0.658073 1.014651 0.891321 0.029 Uiso 1 1 calc R U . . .
Cl1S Cl 0.78543(3) 0.91679(6) 0.92928(3) 0.04096(13) Uani 1 1 d . . . . .
Cl2S Cl 0.65167(3) 0.89545(5) 0.97825(3) 0.03429(11) Uani 1 1 d . . . . .
Cl3S Cl 0.72904(3) 1.14682(4) 0.97788(3) 0.03247(11) 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
Pd C11 1.9856(15) . ?
Pd O2 2.1503(11) . ?
Pd P2 2.3044(4) . ?
Pd P1 2.3121(4) . ?
Fe C7 2.0391(16) . ?
Fe C4 2.0404(16) . ?
Fe C6 2.0406(16) . ?
Fe C3 2.0427(16) . ?
Fe C9 2.0524(17) . ?
Fe C10 2.0531(16) . ?
Fe C8 2.0554(17) . ?
Fe C2 2.0568(16) . ?
Fe C5 2.0625(16) . ?
Fe C1 2.0800(16) . ?
P1 C6 1.7910(16) . ?
P1 C18 1.8220(16) . ?
P1 C12 1.8244(16) . ?
P2 C49 1.8158(16) . ?
P2 C43 1.8186(15) . ?
P2 C41 1.8246(16) . ?
O1 C42 1.234(2) . ?
O2 C42 1.2770(19) . ?
N1 C11 1.270(2) . ?
N1 C1 1.410(2) . ?
C1 C5 1.426(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.438(2) . ?
C6 C7 1.443(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.510(2) . ?
C12 C13 1.397(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 C42 1.539(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.394(2) . ?
C43 C48 1.401(2) . ?
C44 C45 1.393(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.392(2) . ?
C49 C50 1.393(2) . ?
C50 C51 1.388(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C1S Cl1S 1.7558(19) . ?
C1S Cl2S 1.7565(19) . ?
C1S Cl3S 1.7641(19) . ?
C1S H1S 1.0000 . ?

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 Pd O2 177.38(5) . . ?
C11 Pd P2 98.08(4) . . ?
O2 Pd P2 80.78(3) . . ?
C11 Pd P1 86.95(4) . . ?
O2 Pd P1 94.05(3) . . ?
P2 Pd P1 173.974(14) . . ?
C7 Fe C4 155.65(7) . . ?
C7 Fe C6 41.43(6) . . ?
C4 Fe C6 160.44(7) . . ?
C7 Fe C3 121.08(7) . . ?
C4 Fe C3 40.84(7) . . ?
C6 Fe C3 157.98(7) . . ?
C7 Fe C9 68.53(7) . . ?
C4 Fe C9 105.50(7) . . ?
C6 Fe C9 68.74(6) . . ?
C3 Fe C9 122.47(7) . . ?
C7 Fe C10 69.13(7) . . ?
C4 Fe C10 122.55(7) . . ?
C6 Fe C10 41.13(6) . . ?
C3 Fe C10 158.98(7) . . ?
C9 Fe C10 40.53(6) . . ?
C7 Fe C8 40.67(6) . . ?
C4 Fe C8 119.60(7) . . ?
C6 Fe C8 68.92(6) . . ?
C3 Fe C8 106.38(7) . . ?
C9 Fe C8 40.47(7) . . ?
C10 Fe C8 68.44(7) . . ?
C7 Fe C2 108.68(7) . . ?
C4 Fe C2 68.47(7) . . ?
C6 Fe C2 123.14(6) . . ?
C3 Fe C2 40.71(6) . . ?
C9 Fe C2 160.05(7) . . ?
C10 Fe C2 158.67(6) . . ?
C8 Fe C2 124.60(7) . . ?
C7 Fe C5 162.81(6) . . ?
C4 Fe C5 40.57(7) . . ?
C6 Fe C5 124.95(7) . . ?
C3 Fe C5 68.38(7) . . ?
C9 Fe C5 120.39(7) . . ?
C10 Fe C5 107.29(7) . . ?
C8 Fe C5 155.17(7) . . ?
C2 Fe C5 68.18(7) . . ?
C7 Fe C1 126.44(6) . . ?
C4 Fe C1 68.15(6) . . ?
C6 Fe C1 109.30(6) . . ?
C3 Fe C1 68.34(6) . . ?
C9 Fe C1 156.60(7) . . ?
C10 Fe C1 122.52(6) . . ?
C8 Fe C1 162.40(7) . . ?
C2 Fe C1 40.63(6) . . ?
C5 Fe C1 40.28(6) . . ?
C6 P1 C18 104.83(7) . . ?
C6 P1 C12 109.27(7) . . ?
C18 P1 C12 103.24(7) . . ?
C6 P1 Pd 103.78(5) . . ?
C18 P1 Pd 113.78(5) . . ?
C12 P1 Pd 120.94(5) . . ?
C49 P2 C43 105.21(7) . . ?
C49 P2 C41 105.82(7) . . ?
C43 P2 C41 105.54(7) . . ?
C49 P2 Pd 126.56(5) . . ?
C43 P2 Pd 112.53(5) . . ?
C41 P2 Pd 99.07(5) . . ?
C42 O2 Pd 121.74(10) . . ?
C11 N1 C1 125.42(14) . . ?
N1 C1 C5 123.00(14) . . ?
N1 C1 C2 129.09(14) . . ?
C5 C1 C2 107.52(14) . . ?
N1 C1 Fe 132.79(11) . . ?
C5 C1 Fe 69.20(9) . . ?
C2 C1 Fe 68.82(9) . . ?
C3 C2 C1 108.02(14) . . ?
C3 C2 Fe 69.12(9) . . ?
C1 C2 Fe 70.56(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 107.93(14) . . ?
C4 C3 Fe 69.50(9) . . ?
C2 C3 Fe 70.18(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 108.24(14) . . ?
C5 C4 Fe 70.55(9) . . ?
C3 C4 Fe 69.66(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 125.5 . . ?
C4 C5 C1 108.28(14) . . ?
C4 C5 Fe 68.88(9) . . ?
C1 C5 Fe 70.52(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 107.38(13) . . ?
C10 C6 P1 133.40(12) . . ?
C7 C6 P1 119.06(12) . . ?
C10 C6 Fe 69.90(9) . . ?
C7 C6 Fe 69.23(9) . . ?
P1 C6 Fe 122.24(8) . . ?
C8 C7 C6 107.92(14) . . ?
C8 C7 Fe 70.28(10) . . ?
C6 C7 Fe 69.34(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.19(14) . . ?
C9 C8 Fe 69.65(10) . . ?
C7 C8 Fe 69.05(9) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 108.72(15) . . ?
C8 C9 Fe 69.88(10) . . ?
C10 C9 Fe 69.76(9) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.78(15) . . ?
C9 C10 Fe 69.71(10) . . ?
C6 C10 Fe 68.97(9) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.8 . . ?
N1 C11 C24 118.10(14) . . ?
N1 C11 Pd 126.65(11) . . ?
C24 C11 Pd 115.23(11) . . ?
C13 C12 C17 118.98(15) . . ?
C13 C12 P1 123.56(12) . . ?
C17 C12 P1 117.44(13) . . ?
C14 C13 C12 120.11(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.25(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.20(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.78(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.60(17) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 119.37(15) . . ?
C19 C18 P1 120.01(12) . . ?
C23 C18 P1 120.60(13) . . ?
C20 C19 C18 120.61(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.63(17) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.12(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.40(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 119.84(17) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C42 C41 P2 111.32(10) . . ?
C42 C41 H41A 109.4 . . ?
P2 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
P2 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
O1 C42 O2 124.60(15) . . ?
O1 C42 C41 117.85(14) . . ?
O2 C42 C41 117.54(13) . . ?
C44 C43 C48 119.17(14) . . ?
C44 C43 P2 121.64(12) . . ?
C48 C43 P2 119.16(12) . . ?
C45 C44 C43 120.19(16) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.26(17) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.81(16) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.30(16) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.25(16) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 118.92(15) . . ?
C54 C49 P2 120.20(12) . . ?
C50 C49 P2 120.88(12) . . ?
C51 C50 C49 120.42(16) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.51(16) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.46(16) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.43(17) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.17(16) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
Cl1S C1S Cl2S 109.39(10) . . ?
Cl1S C1S Cl3S 109.91(10) . . ?
Cl2S C1S Cl3S 110.57(10) . . ?
Cl1S C1S H1S 109.0 . . ?
Cl2S C1S H1S 109.0 . . ?
Cl3S C1S H1S 109.0 . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_mo_ks818
_database_code_depnum_ccdc_archive 'CCDC 1857568'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 Cl Fe N P2 Pd, B F4'
_chemical_formula_sum            'C43 H39 B Cl F4 Fe N P2 Pd'
_chemical_formula_weight         916.20

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.6324(12)
_cell_length_b                   19.4838(8)
_cell_length_c                   16.5874(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.617(2)
_cell_angle_gamma                90
_cell_volume                     7646.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6899
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.83

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             3712

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.057
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            39837
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         26.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7513
_reflns_number_gt                5594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+31.5545P] 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         7513
_refine_ls_number_parameters     503
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.24640(2) 0.48024(2) 0.67776(2) 0.01286(7) Uani 1 1 d . . . . .
Fe Fe 0.33975(2) 0.63034(2) 0.78490(3) 0.01527(12) Uani 1 1 d . . . . .
N1 N 0.28291(13) 0.58716(15) 0.58433(18) 0.0179(7) Uani 1 1 d . . . . .
Cl Cl 0.22402(4) 0.41946(5) 0.78237(6) 0.0227(2) Uani 1 1 d . . . . .
P1 P 0.34281(4) 0.46040(4) 0.75265(6) 0.0151(2) Uani 1 1 d . . . . .
P2 P 0.14976(4) 0.50382(4) 0.61027(6) 0.01285(19) Uani 1 1 d . . . . .
C1 C 0.29470(15) 0.63635(18) 0.6540(2) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.26017(16) 0.65299(19) 0.7008(2) 0.0196(8) Uani 1 1 d . . . . .
H2 H 0.226770 0.629729 0.697184 0.023 Uiso 1 1 calc R U . . .
C3 C 0.28477(16) 0.71071(18) 0.7538(2) 0.0223(9) Uani 1 1 d . . . . .
H3 H 0.270518 0.733151 0.791915 0.027 Uiso 1 1 calc R U . . .
C4 C 0.33416(17) 0.72925(18) 0.7403(3) 0.0246(9) Uani 1 1 d . . . . .
H4 H 0.358753 0.766196 0.767746 0.030 Uiso 1 1 calc R U . . .
C5 C 0.34061(16) 0.68324(18) 0.6787(2) 0.0216(9) Uani 1 1 d . . . . .
H5 H 0.370268 0.683655 0.657710 0.026 Uiso 1 1 calc R U . . .
C6 C 0.36607(15) 0.53312(17) 0.8224(2) 0.0162(8) Uani 1 1 d . . . . .
C7 C 0.33298(16) 0.55854(18) 0.8690(2) 0.0187(8) Uani 1 1 d . . . . .
H7 H 0.298860 0.538946 0.868231 0.022 Uiso 1 1 calc R U . . .
C8 C 0.35986(17) 0.61764(18) 0.9160(2) 0.0233(9) Uani 1 1 d . . . . .
H8 H 0.347088 0.644664 0.952495 0.028 Uiso 1 1 calc R U . . .
C9 C 0.40956(17) 0.62947(19) 0.8990(2) 0.0258(9) Uani 1 1 d . . . . .
H9 H 0.435463 0.666157 0.922024 0.031 Uiso 1 1 calc R U . . .
C10 C 0.41397(16) 0.57771(17) 0.8424(2) 0.0195(8) Uani 1 1 d . . . . .
H10 H 0.443415 0.573205 0.821351 0.023 Uiso 1 1 calc R U . . .
C11 C 0.26358(14) 0.52469(19) 0.5842(2) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.36198(15) 0.38701(18) 0.8253(2) 0.0173(8) Uani 1 1 d . . . . .
C13 C 0.40162(16) 0.39406(18) 0.9103(2) 0.0188(8) Uani 1 1 d . . . . .
H13 H 0.416559 0.438080 0.931558 0.023 Uiso 1 1 calc R U . . .
C14 C 0.41948(17) 0.3370(2) 0.9644(3) 0.0273(9) Uani 1 1 d . . . . .
H14 H 0.446528 0.341873 1.022354 0.033 Uiso 1 1 calc R U . . .
C15 C 0.39774(18) 0.2733(2) 0.9333(3) 0.0359(11) Uani 1 1 d . . . . .
H15 H 0.409865 0.234234 0.970018 0.043 Uiso 1 1 calc R U . . .
C16 C 0.35824(18) 0.2659(2) 0.8487(3) 0.0394(12) Uani 1 1 d . . . . .
H16 H 0.344077 0.221636 0.827483 0.047 Uiso 1 1 calc R U . . .
C17 C 0.33940(18) 0.3223(2) 0.7954(3) 0.0326(10) Uani 1 1 d . . . . .
H17 H 0.311136 0.317145 0.738365 0.039 Uiso 1 1 calc R U . . .
C18 C 0.38942(16) 0.4529(2) 0.6930(2) 0.0211(8) Uani 1 1 d . . . . .
C19 C 0.40721(16) 0.5104(2) 0.6620(3) 0.0277(9) Uani 1 1 d . . . . .
H19 H 0.394007 0.554452 0.669796 0.033 Uiso 1 1 calc R U . . .
C20 C 0.44410(17) 0.5042(3) 0.6197(3) 0.0349(11) Uani 1 1 d . . . . .
H20 H 0.457039 0.544304 0.600516 0.042 Uiso 1 1 calc R U . . .
C21 C 0.46218(19) 0.4412(3) 0.6052(3) 0.0428(13) Uani 1 1 d . . . . .
H21 H 0.487057 0.437349 0.575267 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4441(2) 0.3834(3) 0.6342(3) 0.0474(13) Uani 1 1 d . . . . .
H22 H 0.456701 0.339559 0.624441 0.057 Uiso 1 1 calc R U . . .
C23 C 0.40749(18) 0.3885(2) 0.6779(3) 0.0322(10) Uani 1 1 d . . . . .
H23 H 0.394888 0.348239 0.697273 0.039 Uiso 1 1 calc R U . . .
C24 C 0.25415(17) 0.4807(2) 0.5062(2) 0.0266(9) Uani 1 1 d . . . . .
H24A H 0.226846 0.503025 0.454072 0.040 Uiso 1 1 calc R U . . .
H24B H 0.239394 0.436000 0.514346 0.040 Uiso 1 1 calc R U . . .
H24C H 0.290006 0.474313 0.498920 0.040 Uiso 1 1 calc R U . . .
C25 C 0.29338(19) 0.6146(2) 0.5078(3) 0.0328(10) Uani 1 1 d . . . . .
H25A H 0.329334 0.596653 0.508769 0.049 Uiso 1 1 calc R U . . .
H25B H 0.295016 0.664826 0.510721 0.049 Uiso 1 1 calc R U . . .
H25C H 0.262644 0.600302 0.453647 0.049 Uiso 1 1 calc R U . . .
C31 C 0.10903(15) 0.42547(18) 0.5914(2) 0.0176(8) Uani 1 1 d . . . . .
C32 C 0.12820(17) 0.36937(19) 0.5589(3) 0.0254(9) Uani 1 1 d . . . . .
H32 H 0.163574 0.371575 0.552942 0.030 Uiso 1 1 calc R U . . .
C33 C 0.09576(18) 0.3100(2) 0.5350(3) 0.0325(10) Uani 1 1 d . . . . .
H33 H 0.108356 0.272090 0.511396 0.039 Uiso 1 1 calc R U . . .
C34 C 0.04467(18) 0.3067(2) 0.5460(3) 0.0352(11) Uani 1 1 d . . . . .
H34 H 0.022178 0.266399 0.529035 0.042 Uiso 1 1 calc R U . . .
C35 C 0.02646(17) 0.3607(2) 0.5811(3) 0.0291(10) Uani 1 1 d . . . . .
H35 H -0.007757 0.357233 0.590448 0.035 Uiso 1 1 calc R U . . .
C36 C 0.05796(16) 0.4205(2) 0.6029(2) 0.0211(8) Uani 1 1 d . . . . .
H36 H 0.044790 0.458366 0.625901 0.025 Uiso 1 1 calc R U . . .
C37 C 0.12530(15) 0.54360(17) 0.5021(2) 0.0145(7) Uani 1 1 d . . . . .
C38 C 0.09275(16) 0.50858(19) 0.4267(2) 0.0201(8) Uani 1 1 d . . . . .
H38 H 0.080316 0.463228 0.430610 0.024 Uiso 1 1 calc R U . . .
C39 C 0.07818(17) 0.5396(2) 0.3452(2) 0.0268(9) Uani 1 1 d . . . . .
H39 H 0.056272 0.515029 0.293851 0.032 Uiso 1 1 calc R U . . .
C40 C 0.09545(18) 0.6059(2) 0.3389(3) 0.0288(10) Uani 1 1 d . . . . .
H40 H 0.085199 0.627014 0.283276 0.035 Uiso 1 1 calc R U . . .
C41 C 0.12767(18) 0.6412(2) 0.4137(2) 0.0268(9) Uani 1 1 d . . . . .
H41 H 0.139477 0.686823 0.409560 0.032 Uiso 1 1 calc R U . . .
C42 C 0.14284(16) 0.61016(18) 0.4948(2) 0.0201(8) Uani 1 1 d . . . . .
H42 H 0.165435 0.634560 0.545884 0.024 Uiso 1 1 calc R U . . .
C43 C 0.12311(15) 0.56123(18) 0.6723(2) 0.0171(8) Uani 1 1 d . . . . .
C44 C 0.06995(16) 0.5924(2) 0.6320(3) 0.0240(9) Uani 1 1 d . . . . .
H44 H 0.047661 0.583066 0.572386 0.029 Uiso 1 1 calc R U . . .
C45 C 0.04995(19) 0.6365(2) 0.6784(3) 0.0345(11) Uani 1 1 d . . . . .
H45 H 0.013552 0.656520 0.651185 0.041 Uiso 1 1 calc R U . . .
C46 C 0.08283(19) 0.6516(2) 0.7647(3) 0.0336(11) Uani 1 1 d . . . . .
H46 H 0.069201 0.682804 0.796120 0.040 Uiso 1 1 calc R U . . .
C47 C 0.13524(18) 0.6217(2) 0.8052(3) 0.0269(9) Uani 1 1 d . . . . .
H47 H 0.157735 0.632304 0.864369 0.032 Uiso 1 1 calc R U . . .
C48 C 0.15497(16) 0.57613(18) 0.7592(2) 0.0187(8) Uani 1 1 d . . . . .
H48 H 0.190750 0.554843 0.787535 0.022 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.7079(3) 0.750000 0.0228(14) Uani 1 2 d S T P . .
F1 F 0.46117(13) 0.74688(15) 0.7661(3) 0.0764(11) Uani 1 1 d . . . . .
F2 F 0.47238(15) 0.6664(2) 0.6818(2) 0.1040(15) Uani 1 1 d . . . . .
B2 B 0.2604(2) 0.2473(2) 0.5042(3) 0.039(3) Uani 0.5 1 d G U P . .
F3 F 0.2445(3) 0.2002(6) 0.5538(6) 0.114(3) Uani 0.5 1 d G . P . .
F4 F 0.3182(2) 0.2597(4) 0.5456(5) 0.104(3) Uani 0.5 1 d G . P . .
F5 F 0.2305(4) 0.3080(4) 0.4968(9) 0.169(5) Uani 0.5 1 d G . P . .
F6 F 0.2484(4) 0.2206(7) 0.4211(4) 0.140(4) Uani 0.5 1 d G . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 1.969(3) . ?
Pd P1 2.3321(10) . ?
Pd P2 2.3384(10) . ?
Pd Cl 2.3469(9) . ?
Fe C6 2.027(3) . ?
Fe C2 2.028(4) . ?
Fe C7 2.029(3) . ?
Fe C1 2.033(4) . ?
Fe C3 2.036(4) . ?
Fe C9 2.045(4) . ?
Fe C10 2.046(4) . ?
Fe C8 2.048(4) . ?
Fe C5 2.049(3) . ?
Fe C4 2.050(4) . ?
N1 C11 1.314(5) . ?
N1 C1 1.441(4) . ?
N1 C25 1.494(4) . ?
P1 C6 1.780(4) . ?
P1 C12 1.812(4) . ?
P1 C18 1.827(4) . ?
P2 C31 1.807(4) . ?
P2 C43 1.821(3) . ?
P2 C37 1.830(3) . ?
C1 C5 1.420(5) . ?
C1 C2 1.421(5) . ?
C2 C3 1.418(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.435(5) . ?
C6 C7 1.437(5) . ?
C7 C8 1.413(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.492(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.397(5) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.390(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C42 1.393(5) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.387(5) . ?
C43 C44 1.405(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F2 1.348(5) 2_656 ?
B1 F2 1.348(5) . ?
B1 F1 1.357(4) 2_656 ?
B1 F1 1.357(4) . ?
B2 B2 0.510(10) 7_556 ?
B2 F5 1.103(9) 7_556 ?
B2 F3 1.376(9) 7_556 ?
B2 F5 1.3897 . ?
B2 F6 1.3912 . ?
B2 F4 1.3936 . ?
B2 F3 1.3950 . ?
B2 F6 1.481(9) 7_556 ?
B2 F4 1.867(10) 7_556 ?
F3 F5 1.25(2) 7_556 ?
F3 F6 1.59(3) 7_556 ?
F4 F5 1.766(13) 7_556 ?
F5 F6 1.37(3) 7_556 ?

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 Pd P1 88.88(10) . . ?
C11 Pd P2 93.04(10) . . ?
P1 Pd P2 176.45(3) . . ?
C11 Pd Cl 175.48(11) . . ?
P1 Pd Cl 91.88(3) . . ?
P2 Pd Cl 86.44(3) . . ?
C6 Fe C2 122.85(15) . . ?
C6 Fe C7 41.51(14) . . ?
C2 Fe C7 107.07(15) . . ?
C6 Fe C1 111.52(14) . . ?
C2 Fe C1 40.96(14) . . ?
C7 Fe C1 127.60(15) . . ?
C6 Fe C3 155.92(15) . . ?
C2 Fe C3 40.82(15) . . ?
C7 Fe C3 118.08(15) . . ?
C1 Fe C3 68.37(15) . . ?
C6 Fe C9 68.82(15) . . ?
C2 Fe C9 158.33(15) . . ?
C7 Fe C9 68.51(15) . . ?
C1 Fe C9 157.63(15) . . ?
C3 Fe C9 121.00(15) . . ?
C6 Fe C10 41.26(14) . . ?
C2 Fe C10 159.85(14) . . ?
C7 Fe C10 69.14(15) . . ?
C1 Fe C10 124.85(14) . . ?
C3 Fe C10 158.85(15) . . ?
C9 Fe C10 40.38(14) . . ?
C6 Fe C8 69.10(14) . . ?
C2 Fe C8 122.18(15) . . ?
C7 Fe C8 40.55(14) . . ?
C1 Fe C8 161.57(15) . . ?
C3 Fe C8 103.24(15) . . ?
C9 Fe C8 40.76(16) . . ?
C10 Fe C8 68.60(15) . . ?
C6 Fe C5 128.44(15) . . ?
C2 Fe C5 68.87(15) . . ?
C7 Fe C5 165.91(15) . . ?
C1 Fe C5 40.71(14) . . ?
C3 Fe C5 68.30(15) . . ?
C9 Fe C5 120.36(16) . . ?
C10 Fe C5 109.74(15) . . ?
C8 Fe C5 153.18(15) . . ?
C6 Fe C4 163.42(15) . . ?
C2 Fe C4 68.58(15) . . ?
C7 Fe C4 152.11(15) . . ?
C1 Fe C4 68.15(15) . . ?
C3 Fe C4 40.52(15) . . ?
C9 Fe C4 104.89(16) . . ?
C10 Fe C4 124.27(15) . . ?
C8 Fe C4 116.83(15) . . ?
C5 Fe C4 40.41(15) . . ?
C11 N1 C1 125.5(3) . . ?
C11 N1 C25 121.4(3) . . ?
C1 N1 C25 113.1(3) . . ?
C6 P1 C12 104.97(16) . . ?
C6 P1 C18 106.86(17) . . ?
C12 P1 C18 103.35(17) . . ?
C6 P1 Pd 103.62(12) . . ?
C12 P1 Pd 116.47(12) . . ?
C18 P1 Pd 120.31(12) . . ?
C31 P2 C43 107.42(16) . . ?
C31 P2 C37 103.35(16) . . ?
C43 P2 C37 103.44(16) . . ?
C31 P2 Pd 110.61(12) . . ?
C43 P2 Pd 114.12(12) . . ?
C37 P2 Pd 116.94(11) . . ?
C5 C1 C2 108.5(3) . . ?
C5 C1 N1 123.7(3) . . ?
C2 C1 N1 127.4(3) . . ?
C5 C1 Fe 70.2(2) . . ?
C2 C1 Fe 69.3(2) . . ?
N1 C1 Fe 132.5(2) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 Fe 69.9(2) . . ?
C1 C2 Fe 69.7(2) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 125.7 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe 70.3(2) . . ?
C2 C3 Fe 69.3(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.2 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe 69.2(2) . . ?
C5 C4 Fe 69.8(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe 69.8(2) . . ?
C1 C5 Fe 69.06(19) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.4 . . ?
C10 C6 C7 107.2(3) . . ?
C10 C6 P1 132.5(3) . . ?
C7 C6 P1 120.3(3) . . ?
C10 C6 Fe 70.1(2) . . ?
C7 C6 Fe 69.34(19) . . ?
P1 C6 Fe 123.76(19) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 Fe 70.5(2) . . ?
C6 C7 Fe 69.14(19) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.1 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe 69.0(2) . . ?
C9 C8 Fe 69.5(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe C8 H8 127.0 . . ?
C10 C9 C8 108.8(3) . . ?
C10 C9 Fe 69.8(2) . . ?
C8 C9 Fe 69.8(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe 69.8(2) . . ?
C6 C10 Fe 68.7(2) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 127.1 . . ?
N1 C11 C24 117.9(3) . . ?
N1 C11 Pd 127.2(3) . . ?
C24 C11 Pd 114.9(3) . . ?
C13 C12 C17 119.4(3) . . ?
C13 C12 P1 120.1(3) . . ?
C17 C12 P1 120.5(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 C23 118.9(4) . . ?
C19 C18 P1 121.0(3) . . ?
C23 C18 P1 120.1(3) . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 P2 117.7(3) . . ?
C36 C31 P2 123.0(3) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 118.8(3) . . ?
C38 C37 P2 122.4(3) . . ?
C42 C37 P2 118.6(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 118.7(3) . . ?
C48 C43 P2 121.1(3) . . ?
C44 C43 P2 120.2(3) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.8(4) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
F2 B1 F2 106.3(6) 2_656 . ?
F2 B1 F1 108.2(2) 2_656 2_656 ?
F2 B1 F1 111.0(2) . 2_656 ?
F2 B1 F1 111.0(2) 2_656 . ?
F2 B1 F1 108.2(2) . . ?
F1 B1 F1 112.0(5) 2_656 . ?
B2 B2 F5 113.8(14) 7_556 7_556 ?
B2 B2 F3 81.5(10) 7_556 7_556 ?
F5 B2 F3 132.7(8) 7_556 7_556 ?
B2 B2 F5 46.6(12) 7_556 . ?
F5 B2 F5 160.4(8) 7_556 . ?
F3 B2 F5 53.6(13) 7_556 . ?
B2 B2 F6 89.9(12) 7_556 . ?
F5 B2 F6 65.6(12) 7_556 . ?
F3 B2 F6 70.2(12) 7_556 . ?
F5 B2 F6 109.1 . . ?
B2 B2 F4 154.7(12) 7_556 . ?
F5 B2 F4 89.2(8) 7_556 . ?
F3 B2 F4 90.6(8) 7_556 . ?
F5 B2 F4 110.0 . . ?
F6 B2 F4 110.1 . . ?
B2 B2 F3 77.3(12) 7_556 . ?
F5 B2 F3 58.5(12) 7_556 . ?
F3 B2 F3 158.8(9) 7_556 . ?
F5 B2 F3 109.5 . . ?
F6 B2 F3 109.5 . . ?
F4 B2 F3 108.7 . . ?
B2 B2 F6 69.9(10) 7_556 7_556 ?
F5 B2 F6 121.7(7) 7_556 7_556 ?
F3 B2 F6 105.5(6) 7_556 7_556 ?
F5 B2 F6 57.1(12) . 7_556 ?
F6 B2 F6 159.9(7) . 7_556 ?
F4 B2 F6 89.4(7) . 7_556 ?
F3 B2 F6 67.1(13) . 7_556 ?
B2 B2 F4 18.6(9) 7_556 7_556 ?
F5 B2 F4 96.9(7) 7_556 7_556 ?
F3 B2 F4 87.2(5) 7_556 7_556 ?
F5 B2 F4 63.7(7) . 7_556 ?
F6 B2 F4 75.2(6) . 7_556 ?
F4 B2 F4 173.3(7) . 7_556 ?
F3 B2 F4 72.6(7) . 7_556 ?
F6 B2 F4 85.1(4) 7_556 7_556 ?
F5 F3 B2 63.7(5) 7_556 7_556 ?
F5 F3 B2 49.0(5) 7_556 . ?
B2 F3 B2 21.2(4) 7_556 . ?
F5 F3 F6 105.2(7) 7_556 7_556 ?
B2 F3 F6 55.4(8) 7_556 7_556 ?
B2 F3 F6 59.0(8) . 7_556 ?
B2 F4 F5 38.7(4) . 7_556 ?
B2 F4 B2 6.7(3) . 7_556 ?
F5 F4 B2 44.9(3) 7_556 7_556 ?
B2 F5 F3 72.5(10) 7_556 7_556 ?
B2 F5 F6 67.3(11) 7_556 7_556 ?
F3 F5 F6 120.4(9) 7_556 7_556 ?
B2 F5 B2 19.6(5) 7_556 . ?
F3 F5 B2 62.6(7) 7_556 . ?
F6 F5 B2 64.8(7) 7_556 . ?
B2 F5 F4 52.1(7) 7_556 7_556 ?
F3 F5 F4 96.0(12) 7_556 7_556 ?
F6 F5 F4 92.4(13) 7_556 7_556 ?
B2 F5 F4 71.4(6) . 7_556 ?
F5 F6 B2 47.0(5) 7_556 . ?
F5 F6 B2 58.1(5) 7_556 7_556 ?
B2 F6 B2 20.1(4) . 7_556 ?
F5 F6 F3 99.9(7) 7_556 7_556 ?
B2 F6 F3 54.5(7) . 7_556 ?
B2 F6 F3 53.9(7) 7_556 7_556 ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_mo_ks779
_database_code_depnum_ccdc_archive 'CCDC 1857565'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 Cl Fe N2 P Pd, B F4, 3(C H Cl3)'
_chemical_formula_sum            'C36 H36 B Cl10 F4 Fe N2 P Pd'
_chemical_formula_weight         1131.20

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3024(5)
_cell_length_b                   12.6061(6)
_cell_length_c                   17.2042(8)
_cell_angle_alpha                94.486(2)
_cell_angle_beta                 92.885(2)
_cell_angle_gamma                97.209(2)
_cell_volume                     2205.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1128

_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.426
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            61027
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10120
_reflns_number_gt                9679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+4.4814P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0160(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10120
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 1.13257(2) 0.66339(2) 0.80974(2) 0.01269(6) Uani 1 1 d . . . . .
Fe Fe 0.87362(3) 0.43475(2) 0.84942(2) 0.01750(8) Uani 1 1 d . . . . .
Cl Cl 1.17123(5) 0.76018(4) 0.93332(3) 0.02088(11) Uani 1 1 d . . . . .
P P 0.91775(5) 0.68672(4) 0.80362(3) 0.01283(11) Uani 1 1 d . . . . .
N1 N 1.05240(18) 0.47090(14) 0.70196(11) 0.0171(3) Uani 1 1 d . . . . .
N2 N 1.34364(18) 0.65634(15) 0.80213(12) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.9965(2) 0.40919(16) 0.76240(13) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.8802(2) 0.33338(18) 0.75045(15) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.8200 0.3241 0.7060 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8716(3) 0.27438(18) 0.81770(16) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.8039 0.2188 0.8261 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9815(2) 0.31267(18) 0.87011(15) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.9997 0.2867 0.9194 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0599(2) 0.39659(17) 0.83642(14) 0.0197(4) Uani 1 1 d . . . . .
H5 H 1.1391 0.4365 0.8588 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8310(2) 0.58802(17) 0.85732(13) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.7137(2) 0.51478(18) 0.83594(16) 0.0236(5) Uani 1 1 d . . . . .
H7 H 0.6589 0.5131 0.7897 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6952(2) 0.4453(2) 0.89701(18) 0.0305(6) Uani 1 1 d . . . . .
H8 H 0.6252 0.3889 0.8984 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7983(3) 0.4741(2) 0.95532(16) 0.0286(5) Uani 1 1 d . . . . .
H9 H 0.8089 0.4403 1.0023 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8832(2) 0.56208(18) 0.93179(14) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.9603 0.5973 0.9600 0.026 Uiso 1 1 calc R U . . .
C11 C 1.1051(2) 0.57113(17) 0.71206(12) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.8351(2) 0.67652(17) 0.70631(13) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.7911(2) 0.57724(19) 0.66486(14) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.7994 0.5127 0.6887 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7355(2) 0.5726(2) 0.58904(15) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.7050 0.5049 0.5616 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7242(3) 0.6664(2) 0.55324(15) 0.0294(5) Uani 1 1 d . . . . .
H15 H 0.6883 0.6631 0.5010 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7658(3) 0.7648(2) 0.59443(14) 0.0269(5) Uani 1 1 d . . . . .
H16 H 0.7566 0.8290 0.5705 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8210(2) 0.77053(18) 0.67055(13) 0.0208(4) Uani 1 1 d . . . . .
H17 H 0.8491 0.8384 0.6981 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8867(2) 0.81539(16) 0.84866(12) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.9781(2) 0.90679(18) 0.84820(14) 0.0208(4) Uani 1 1 d . . . . .
H19 H 1.0571 0.9029 0.8226 0.025 Uiso 1 1 calc R U . . .
C20 C 0.9535(3) 1.00361(18) 0.88523(15) 0.0259(5) Uani 1 1 d . . . . .
H20 H 1.0162 1.0657 0.8854 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8377(3) 1.0096(2) 0.92187(15) 0.0280(5) Uani 1 1 d . . . . .
H21 H 0.8215 1.0757 0.9476 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7454(3) 0.9197(2) 0.92114(16) 0.0298(5) Uani 1 1 d . . . . .
H22 H 0.6651 0.9246 0.9452 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7700(2) 0.82202(18) 0.88527(14) 0.0219(4) Uani 1 1 d . . . . .
H23 H 0.7074 0.7600 0.8857 0.026 Uiso 1 1 calc R U . . .
C24 C 1.0540(3) 0.4057(2) 0.62596(14) 0.0300(5) Uani 1 1 d . . . . .
H24A H 0.9713 0.4066 0.5954 0.036 Uiso 1 1 calc R U . . .
H24B H 1.0646 0.3316 0.6357 0.036 Uiso 1 1 calc R U . . .
H24C H 1.1271 0.4359 0.5968 0.036 Uiso 1 1 calc R U . . .
C31 C 1.1743(2) 0.62052(17) 0.64794(13) 0.0184(4) Uani 1 1 d . . . . .
C32 C 1.3120(2) 0.63404(19) 0.65708(14) 0.0235(5) Uani 1 1 d . . . . .
C33 C 1.3833(3) 0.6813(2) 0.59972(16) 0.0323(6) Uani 1 1 d . . . . .
H33 H 1.4763 0.6884 0.6042 0.039 Uiso 1 1 calc R U . . .
C34 C 1.3207(3) 0.7183(2) 0.53583(16) 0.0348(6) Uani 1 1 d . . . . .
H34 H 1.3708 0.7502 0.4968 0.042 Uiso 1 1 calc R U . . .
C35 C 1.1852(3) 0.7089(2) 0.52895(14) 0.0293(5) Uani 1 1 d . . . . .
H35 H 1.1427 0.7368 0.4862 0.035 Uiso 1 1 calc R U . . .
C36 C 1.1108(2) 0.65881(18) 0.58430(13) 0.0225(4) Uani 1 1 d . . . . .
H36 H 1.0178 0.6508 0.5788 0.027 Uiso 1 1 calc R U . . .
C37 C 1.3761(2) 0.5962(2) 0.72847(15) 0.0252(5) Uani 1 1 d . . . . .
H37A H 1.3469 0.5187 0.7307 0.030 Uiso 1 1 calc R U . . .
H37B H 1.4724 0.6058 0.7245 0.030 Uiso 1 1 calc R U . . .
C38 C 1.4010(2) 0.6076(2) 0.86942(15) 0.0260(5) Uani 1 1 d . . . . .
H38A H 1.4963 0.6128 0.8663 0.031 Uiso 1 1 calc R U . . .
H38B H 1.3639 0.5319 0.8681 0.031 Uiso 1 1 calc R U . . .
H38C H 1.3807 0.6457 0.9182 0.031 Uiso 1 1 calc R U . . .
C39 C 1.4050(2) 0.7702(2) 0.80312(16) 0.0270(5) Uani 1 1 d . . . . .
H39A H 1.3934 0.8083 0.8536 0.032 Uiso 1 1 calc R U . . .
H39B H 1.3631 0.8047 0.7612 0.032 Uiso 1 1 calc R U . . .
H39C H 1.4987 0.7722 0.7951 0.032 Uiso 1 1 calc R U . . .
C1S C 0.1665(3) 0.0735(2) 0.6485(2) 0.0411(7) Uani 1 1 d . . . . .
H1S H 0.2630 0.0977 0.6528 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.14005(11) -0.06657(7) 0.65093(8) 0.0694(3) Uani 1 1 d . . . . .
Cl2S Cl 0.09956(13) 0.11137(9) 0.55954(5) 0.0678(3) Uani 1 1 d . . . . .
Cl3S Cl 0.09447(12) 0.13732(7) 0.72577(5) 0.0591(3) Uani 1 1 d . . . . .
C2S C 0.6183(3) 0.0543(2) 0.65597(18) 0.0357(6) Uani 1 1 d . . . . .
H2S H 0.5861 0.1259 0.6621 0.043 Uiso 1 1 calc R U . . .
Cl4S Cl 0.65405(11) 0.01355(8) 0.74920(5) 0.0574(2) Uani 1 1 d . . . . .
Cl5S Cl 0.75949(11) 0.06613(8) 0.60365(8) 0.0685(3) Uani 1 1 d . . . . .
Cl6S Cl 0.49401(10) -0.03872(9) 0.60732(7) 0.0698(3) Uani 1 1 d . . . . .
C3S C 0.4129(3) 0.1672(2) 0.88249(17) 0.0324(6) Uani 1 1 d . . . . .
H3S H 0.4396 0.1868 0.8298 0.039 Uiso 1 1 calc R U . . .
Cl7S Cl 0.55468(6) 0.17120(5) 0.94497(4) 0.03237(14) Uani 1 1 d . . . . .
Cl8S Cl 0.31353(9) 0.26027(7) 0.91997(6) 0.0523(2) Uani 1 1 d . . . . .
Cl9S Cl 0.32679(9) 0.03629(7) 0.87316(6) 0.0558(2) Uani 1 1 d . . . . .
B B 0.4643(4) 0.3149(3) 0.6827(3) 0.0450(9) Uani 1 1 d . . . . .
F1 F 0.5892(3) 0.3268(3) 0.65521(18) 0.0538(7) Uiso 0.7 1 d . . P . .
F2 F 0.4284(3) 0.2080(2) 0.70043(19) 0.0516(7) Uiso 0.7 1 d . . P . .
F3 F 0.3591(4) 0.3490(3) 0.6471(2) 0.0622(9) Uiso 0.7 1 d . . P . .
F4 F 0.4732(3) 0.3690(2) 0.76080(17) 0.0482(6) Uiso 0.7 1 d . . P . .
F5 F 0.4399(6) 0.2276(5) 0.6076(4) 0.0455(14) Uiso 0.3 1 d . . P . .
F6 F 0.5094(11) 0.2690(9) 0.7340(6) 0.054(2) Uiso 0.2 1 d . . P . .
F7 F 0.4106(9) 0.3846(7) 0.6326(5) 0.0603(19) Uiso 0.3 1 d . . P . .
F8 F 0.5524(11) 0.3902(9) 0.6539(7) 0.056(3) Uiso 0.2 1 d . . P . .
F9 F 0.3350(18) 0.3349(15) 0.6978(11) 0.041(4) Uiso 0.1 1 d . . P . .
F10 F 0.4160(16) 0.2183(13) 0.6514(11) 0.033(3) Uiso 0.1 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 1.955(2) . ?
Pd N2 2.1975(18) . ?
Pd P 2.2673(5) . ?
Pd Cl 2.3569(5) . ?
Fe C6 2.030(2) . ?
Fe C1 2.041(2) . ?
Fe C10 2.046(2) . ?
Fe C7 2.049(2) . ?
Fe C3 2.050(2) . ?
Fe C4 2.051(2) . ?
Fe C5 2.055(2) . ?
Fe C2 2.057(2) . ?
Fe C8 2.065(2) . ?
Fe C9 2.065(3) . ?
P C6 1.785(2) . ?
P C18 1.815(2) . ?
P C12 1.828(2) . ?
N1 C11 1.306(3) . ?
N1 C1 1.447(3) . ?
N1 C24 1.491(3) . ?
N2 C38 1.484(3) . ?
N2 C39 1.492(3) . ?
N2 C37 1.499(3) . ?
C1 C2 1.431(3) . ?
C1 C5 1.431(3) . ?
C2 C3 1.424(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(3) . ?
C6 C10 1.442(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C31 1.480(3) . ?
C12 C17 1.397(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C36 1.396(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.387(4) . ?
C32 C37 1.504(3) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C1S Cl3S 1.746(3) . ?
C1S Cl1S 1.756(3) . ?
C1S Cl2S 1.771(4) . ?
C1S H1S 1.0000 . ?
C2S Cl5S 1.746(3) . ?
C2S Cl6S 1.754(3) . ?
C2S Cl4S 1.758(3) . ?
C2S H2S 1.0000 . ?
C3S Cl8S 1.758(3) . ?
C3S Cl7S 1.762(3) . ?
C3S Cl9S 1.765(3) . ?
C3S H3S 1.0000 . ?
B F6 1.198(11) . ?
B F10 1.318(17) . ?
B F3 1.351(5) . ?
B F8 1.369(12) . ?
B F1 1.388(5) . ?
B F2 1.413(5) . ?
B F7 1.419(9) . ?
B F9 1.419(19) . ?
B F4 1.452(5) . ?
B F5 1.618(8) . ?
F1 F8 0.928(11) . ?
F1 F6 1.777(11) . ?
F2 F10 0.869(18) . ?
F2 F6 1.159(11) . ?
F2 F5 1.643(7) . ?
F3 F7 0.719(8) . ?
F3 F9 0.944(19) . ?
F4 F6 1.408(11) . ?
F4 F9 1.733(19) . ?
F5 F10 0.816(17) . ?
F6 F10 1.71(2) . ?
F7 F8 1.480(14) . ?
F7 F9 1.53(2) . ?

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 Pd N2 87.59(8) . . ?
C11 Pd P 90.14(6) . . ?
N2 Pd P 171.75(5) . . ?
C11 Pd Cl 174.49(6) . . ?
N2 Pd Cl 90.58(5) . . ?
P Pd Cl 92.384(19) . . ?
C6 Fe C1 111.50(9) . . ?
C6 Fe C10 41.43(9) . . ?
C1 Fe C10 128.93(9) . . ?
C6 Fe C7 41.29(9) . . ?
C1 Fe C7 123.13(10) . . ?
C10 Fe C7 69.29(10) . . ?
C6 Fe C3 163.28(10) . . ?
C1 Fe C3 68.31(9) . . ?
C10 Fe C3 151.78(10) . . ?
C7 Fe C3 123.75(10) . . ?
C6 Fe C4 156.03(10) . . ?
C1 Fe C4 68.28(9) . . ?
C10 Fe C4 118.71(10) . . ?
C7 Fe C4 159.56(10) . . ?
C3 Fe C4 40.55(10) . . ?
C6 Fe C5 123.03(9) . . ?
C1 Fe C5 40.91(9) . . ?
C10 Fe C5 108.50(10) . . ?
C7 Fe C5 158.72(9) . . ?
C3 Fe C5 68.59(10) . . ?
C4 Fe C5 40.68(9) . . ?
C6 Fe C2 128.23(9) . . ?
C1 Fe C2 40.89(9) . . ?
C10 Fe C2 166.81(9) . . ?
C7 Fe C2 108.07(10) . . ?
C3 Fe C2 40.58(10) . . ?
C4 Fe C2 68.42(10) . . ?
C5 Fe C2 68.99(9) . . ?
C6 Fe C8 68.54(9) . . ?
C1 Fe C8 155.85(11) . . ?
C10 Fe C8 68.19(11) . . ?
C7 Fe C8 40.52(10) . . ?
C3 Fe C8 104.48(10) . . ?
C4 Fe C8 122.06(10) . . ?
C5 Fe C8 159.91(10) . . ?
C2 Fe C8 118.78(11) . . ?
C6 Fe C9 68.64(9) . . ?
C1 Fe C9 163.96(10) . . ?
C10 Fe C9 40.47(10) . . ?
C7 Fe C9 68.31(11) . . ?
C3 Fe C9 116.47(10) . . ?
C4 Fe C9 104.76(10) . . ?
C5 Fe C9 124.59(10) . . ?
C2 Fe C9 151.75(10) . . ?
C8 Fe C9 40.10(12) . . ?
C6 P C18 105.70(10) . . ?
C6 P C12 107.16(10) . . ?
C18 P C12 104.65(10) . . ?
C6 P Pd 108.28(7) . . ?
C18 P Pd 113.58(7) . . ?
C12 P Pd 116.76(7) . . ?
C11 N1 C1 125.09(18) . . ?
C11 N1 C24 121.9(2) . . ?
C1 N1 C24 112.88(18) . . ?
C38 N2 C39 108.80(19) . . ?
C38 N2 C37 108.22(18) . . ?
C39 N2 C37 108.61(19) . . ?
C38 N2 Pd 112.38(14) . . ?
C39 N2 Pd 105.52(14) . . ?
C37 N2 Pd 113.17(14) . . ?
C2 C1 C5 108.9(2) . . ?
C2 C1 N1 123.9(2) . . ?
C5 C1 N1 125.98(19) . . ?
C2 C1 Fe 70.15(13) . . ?
C5 C1 Fe 70.08(13) . . ?
N1 C1 Fe 135.62(15) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 Fe 69.45(14) . . ?
C1 C2 Fe 68.96(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe C2 H2 126.7 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 Fe 69.76(13) . . ?
C2 C3 Fe 69.97(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 Fe 69.68(13) . . ?
C5 C4 Fe 69.82(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 106.9(2) . . ?
C4 C5 Fe 69.50(13) . . ?
C1 C5 Fe 69.01(12) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 126.5 . . ?
C7 C6 C10 107.9(2) . . ?
C7 C6 P 130.50(18) . . ?
C10 C6 P 121.33(17) . . ?
C7 C6 Fe 70.06(12) . . ?
C10 C6 Fe 69.85(12) . . ?
P C6 Fe 120.47(11) . . ?
C8 C7 C6 107.3(2) . . ?
C8 C7 Fe 70.32(13) . . ?
C6 C7 Fe 68.65(12) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.8(2) . . ?
C9 C8 Fe 69.97(14) . . ?
C7 C8 Fe 69.16(13) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 126.9 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 Fe 69.92(15) . . ?
C10 C9 Fe 69.02(14) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 107.5(2) . . ?
C9 C10 Fe 70.51(14) . . ?
C6 C10 Fe 68.72(13) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 126.1 . . ?
N1 C11 C31 119.49(19) . . ?
N1 C11 Pd 127.70(16) . . ?
C31 C11 Pd 111.93(15) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P 118.94(17) . . ?
C13 C12 P 122.04(17) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.7(2) . . ?
C23 C18 P 119.06(16) . . ?
C19 C18 P 121.21(16) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C31 C32 120.5(2) . . ?
C36 C31 C11 123.7(2) . . ?
C32 C31 C11 115.6(2) . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 C37 122.5(2) . . ?
C31 C32 C37 118.7(2) . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
N2 C37 C32 111.98(18) . . ?
N2 C37 H37A 109.2 . . ?
C32 C37 H37A 109.2 . . ?
N2 C37 H37B 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl3S C1S Cl1S 111.02(18) . . ?
Cl3S C1S Cl2S 108.66(18) . . ?
Cl1S C1S Cl2S 110.49(18) . . ?
Cl3S C1S H1S 108.9 . . ?
Cl1S C1S H1S 108.9 . . ?
Cl2S C1S H1S 108.9 . . ?
Cl5S C2S Cl6S 111.36(17) . . ?
Cl5S C2S Cl4S 110.06(17) . . ?
Cl6S C2S Cl4S 109.09(17) . . ?
Cl5S C2S H2S 108.8 . . ?
Cl6S C2S H2S 108.8 . . ?
Cl4S C2S H2S 108.8 . . ?
Cl8S C3S Cl7S 109.72(16) . . ?
Cl8S C3S Cl9S 110.64(16) . . ?
Cl7S C3S Cl9S 109.61(15) . . ?
Cl8S C3S H3S 108.9 . . ?
Cl7S C3S H3S 108.9 . . ?
Cl9S C3S H3S 108.9 . . ?
F6 B F10 85.4(10) . . ?
F6 B F3 149.3(7) . . ?
F10 B F3 86.1(8) . . ?
F6 B F8 114.1(8) . . ?
F10 B F8 129.1(10) . . ?
F3 B F8 94.0(6) . . ?
F6 B F1 86.5(6) . . ?
F10 B F1 101.9(8) . . ?
F3 B F1 124.2(4) . . ?
F8 B F1 39.3(5) . . ?
F6 B F2 51.9(6) . . ?
F10 B F2 36.9(8) . . ?
F3 B F2 108.3(3) . . ?
F8 B F2 149.5(6) . . ?
F1 B F2 110.2(3) . . ?
F6 B F7 169.6(7) . . ?
F10 B F7 103.7(9) . . ?
F3 B F7 30.0(3) . . ?
F8 B F7 64.1(6) . . ?
F1 B F7 96.4(5) . . ?
F2 B F7 134.9(5) . . ?
F6 B F9 110.6(10) . . ?
F10 B F9 89.0(11) . . ?
F3 B F9 39.7(7) . . ?
F8 B F9 121.8(9) . . ?
F1 B F9 160.6(8) . . ?
F2 B F9 88.2(8) . . ?
F7 B F9 65.1(8) . . ?
F6 B F4 63.4(6) . . ?
F10 B F4 134.9(9) . . ?
F3 B F4 104.1(3) . . ?
F8 B F4 94.5(5) . . ?
F1 B F4 107.4(3) . . ?
F2 B F4 99.7(3) . . ?
F7 B F4 106.3(4) . . ?
F9 B F4 74.3(8) . . ?
F6 B F5 105.4(6) . . ?
F10 B F5 30.1(8) . . ?
F3 B F5 80.4(3) . . ?
F8 B F5 99.6(6) . . ?
F1 B F5 80.9(4) . . ?
F2 B F5 65.2(3) . . ?
F7 B F5 84.9(5) . . ?
F9 B F5 102.3(8) . . ?
F4 B F5 164.9(4) . . ?
F8 F1 B 69.2(8) . . ?
F8 F1 F6 101.0(8) . . ?
B F1 F6 42.3(4) . . ?
F10 F2 F6 114.1(13) . . ?
F10 F2 B 65.6(11) . . ?
F6 F2 B 54.5(6) . . ?
F10 F2 F5 12.6(12) . . ?
F6 F2 F5 105.9(6) . . ?
B F2 F5 63.4(3) . . ?
F7 F3 F9 133.1(15) . . ?
F7 F3 B 80.2(8) . . ?
F9 F3 B 74.0(12) . . ?
F6 F4 B 49.5(5) . . ?
F6 F4 F9 86.0(8) . . ?
B F4 F9 52.0(7) . . ?
F10 F5 B 54.2(13) . . ?
F10 F5 F2 13.4(12) . . ?
B F5 F2 51.3(3) . . ?
F2 F6 B 73.6(7) . . ?
F2 F6 F4 116.8(9) . . ?
B F6 F4 67.1(6) . . ?
F2 F6 F10 27.7(7) . . ?
B F6 F10 50.2(7) . . ?
F4 F6 F10 109.9(9) . . ?
F2 F6 F1 100.9(7) . . ?
B F6 F1 51.2(5) . . ?
F4 F6 F1 91.1(6) . . ?
F10 F6 F1 74.1(8) . . ?
F3 F7 B 69.8(8) . . ?
F3 F7 F8 126.1(11) . . ?
B F7 F8 56.3(6) . . ?
F3 F7 F9 26.8(9) . . ?
B F7 F9 57.4(8) . . ?
F8 F7 F9 108.2(10) . . ?
F1 F8 B 71.4(8) . . ?
F1 F8 F7 118.9(11) . . ?
B F8 F7 59.6(6) . . ?
F3 F9 B 66.3(12) . . ?
F3 F9 F7 20.1(7) . . ?
B F9 F7 57.4(8) . . ?
F3 F9 F4 107.7(15) . . ?
B F9 F4 53.7(7) . . ?
F7 F9 F4 89.3(10) . . ?
F5 F10 F2 154(2) . . ?
F5 F10 B 95.7(16) . . ?
F2 F10 B 77.5(13) . . ?
F5 F10 F6 122.5(17) . . ?
F2 F10 F6 38.2(9) . . ?
B F10 F6 44.3(7) . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_mo_ks817
_database_code_depnum_ccdc_archive 'CCDC 1857567'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 Cl Fe N P2 Pd'
_chemical_formula_sum            'C42 H36 Cl Fe N P2 Pd'
_chemical_formula_weight         814.36

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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.9066(3)
_cell_length_b                   29.9557(11)
_cell_length_c                   11.6226(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0810(10)
_cell_angle_gamma                90
_cell_volume                     3449.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1656

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30733
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         26.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6782
_reflns_number_gt                5698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+4.1795P] 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         6782
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.54445(2) 0.37399(2) 0.42035(2) 0.01473(6) Uani 1 1 d . . . . .
Fe Fe 0.85723(4) 0.44092(2) 0.34447(3) 0.01763(9) Uani 1 1 d . . . . .
Cl1 Cl 0.38336(6) 0.43307(2) 0.44978(6) 0.02344(15) Uani 1 1 d . . . . .
P1 P 0.58116(6) 0.39540(2) 0.23003(5) 0.01495(14) Uani 1 1 d . . . . .
P2 P 0.52318(6) 0.35275(2) 0.61486(6) 0.01521(14) Uani 1 1 d . . . . .
N1 N 0.8161(2) 0.33588(7) 0.39067(18) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.8771(2) 0.37750(9) 0.4157(2) 0.0195(5) Uani 1 1 d . . . . .
C2 C 1.0011(3) 0.39155(10) 0.3646(2) 0.0240(6) Uani 1 1 d . . . . .
H2 H 1.047684 0.376433 0.304773 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0428(3) 0.43172(10) 0.4178(2) 0.0262(6) Uani 1 1 d . . . . .
H3 H 1.121521 0.448390 0.399525 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9462(3) 0.44269(10) 0.5033(2) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.949803 0.467770 0.553194 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8437(3) 0.40983(9) 0.5014(2) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.765785 0.409366 0.548947 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6965(2) 0.44168(8) 0.2354(2) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.8183(3) 0.45142(9) 0.1728(2) 0.0205(6) Uani 1 1 d . . . . .
H7 H 0.853317 0.434883 0.109796 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8766(3) 0.49022(9) 0.2224(2) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.958768 0.503805 0.199009 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7915(3) 0.50540(9) 0.3128(2) 0.0228(6) Uani 1 1 d . . . . .
H9 H 0.806099 0.531149 0.358849 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6815(3) 0.47554(9) 0.3222(2) 0.0185(5) Uani 1 1 d . . . . .
H10 H 0.610111 0.477513 0.376437 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6897(3) 0.32843(9) 0.3925(2) 0.0187(5) Uani 1 1 d . . . . .
C12 C 0.4373(2) 0.41529(8) 0.1456(2) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.4606(3) 0.43795(9) 0.0427(2) 0.0201(6) Uani 1 1 d . . . . .
H13 H 0.550228 0.445112 0.020453 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3530(3) 0.45006(9) -0.0274(2) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.369180 0.465372 -0.097606 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2223(3) 0.43981(10) 0.0051(2) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.148875 0.447658 -0.043505 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1982(3) 0.41819(10) 0.1080(2) 0.0260(6) Uani 1 1 d . . . . .
H16 H 0.108229 0.411680 0.130604 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3055(3) 0.40592(9) 0.1789(2) 0.0196(6) Uani 1 1 d . . . . .
H17 H 0.288670 0.391175 0.249768 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6487(3) 0.35339(9) 0.1308(2) 0.0200(6) Uani 1 1 d . . . . .
C19 C 0.7858(3) 0.34433(9) 0.1206(2) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.849687 0.361596 0.162365 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8298(3) 0.30987(10) 0.0488(2) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.923583 0.304336 0.039850 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7370(4) 0.28390(10) -0.0089(2) 0.0358(8) Uani 1 1 d . . . . .
H21 H 0.767274 0.260119 -0.056355 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6012(3) 0.29207(10) 0.0017(2) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.537897 0.273782 -0.037765 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5566(3) 0.32701(9) 0.0698(2) 0.0248(6) Uani 1 1 d . . . . .
H23 H 0.462699 0.333116 0.075168 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6418(3) 0.28177(9) 0.3666(2) 0.0258(6) Uani 1 1 d . . . . .
H24A H 0.602965 0.280842 0.289067 0.039 Uiso 1 1 calc R U . . .
H24B H 0.573013 0.273059 0.422840 0.039 Uiso 1 1 calc R U . . .
H24C H 0.718196 0.261067 0.371148 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3487(3) 0.34940(9) 0.6629(2) 0.0211(6) Uani 1 1 d . . . . .
C32 C 0.2487(3) 0.33796(10) 0.5837(3) 0.0299(7) Uani 1 1 d . . . . .
H32 H 0.271094 0.334197 0.504814 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1170(3) 0.33208(11) 0.6198(3) 0.0369(8) Uani 1 1 d . . . . .
H33 H 0.048941 0.324195 0.565845 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0843(3) 0.33765(11) 0.7342(3) 0.0419(8) Uani 1 1 d . . . . .
H34 H -0.006510 0.333876 0.758530 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1828(3) 0.34872(12) 0.8141(3) 0.0463(9) Uani 1 1 d . . . . .
H35 H 0.160030 0.351955 0.892998 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3152(3) 0.35506(11) 0.7779(3) 0.0352(8) Uani 1 1 d . . . . .
H36 H 0.382736 0.363267 0.832013 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5946(3) 0.29908(9) 0.6596(2) 0.0176(5) Uani 1 1 d . . . . .
C38 C 0.5167(3) 0.26550(9) 0.7084(2) 0.0238(6) Uani 1 1 d . . . . .
H38 H 0.422576 0.269975 0.719049 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5756(3) 0.22529(10) 0.7419(3) 0.0324(7) Uani 1 1 d . . . . .
H39 H 0.521783 0.202580 0.775762 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7111(3) 0.21846(10) 0.7262(3) 0.0342(7) Uani 1 1 d . . . . .
H40 H 0.750708 0.190973 0.749043 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7913(3) 0.25159(10) 0.6768(2) 0.0292(7) Uani 1 1 d . . . . .
H41 H 0.885024 0.246695 0.665282 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7331(3) 0.29144(9) 0.6449(2) 0.0223(6) Uani 1 1 d . . . . .
H42 H 0.787760 0.314187 0.612232 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6051(2) 0.39260(8) 0.7122(2) 0.0166(5) Uani 1 1 d . . . . .
C44 C 0.6990(3) 0.37964(9) 0.7953(2) 0.0217(6) Uani 1 1 d . . . . .
H44 H 0.713491 0.348821 0.810182 0.026 Uiso 1 1 calc R U . . .
C45 C 0.7712(3) 0.41143(10) 0.8563(2) 0.0266(6) Uani 1 1 d . . . . .
H45 H 0.835663 0.402255 0.912124 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7501(3) 0.45618(10) 0.8367(3) 0.0283(7) Uani 1 1 d . . . . .
H46 H 0.801042 0.477796 0.877929 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6550(3) 0.46967(10) 0.7571(2) 0.0278(6) Uani 1 1 d . . . . .
H47 H 0.638621 0.500579 0.745359 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5835(3) 0.43837(9) 0.6944(2) 0.0239(6) Uani 1 1 d . . . . .
H48 H 0.519324 0.447933 0.638853 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 2.010(3) . ?
Pd P1 2.3321(7) . ?
Pd P2 2.3584(7) . ?
Pd Cl1 2.4076(6) . ?
Fe C6 2.034(2) . ?
Fe C10 2.042(2) . ?
Fe C3 2.044(3) . ?
Fe C4 2.045(3) . ?
Fe C5 2.052(3) . ?
Fe C7 2.056(3) . ?
Fe C8 2.058(3) . ?
Fe C2 2.067(3) . ?
Fe C9 2.071(3) . ?
Fe C1 2.082(3) . ?
P1 C6 1.797(3) . ?
P1 C12 1.829(2) . ?
P1 C18 1.834(3) . ?
P2 C31 1.820(3) . ?
P2 C37 1.832(3) . ?
P2 C43 1.833(3) . ?
N1 C11 1.272(3) . ?
N1 C1 1.415(3) . ?
C1 C5 1.428(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.438(4) . ?
C6 C7 1.440(4) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.506(4) . ?
C12 C17 1.391(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C36 1.389(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C42 1.402(4) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C48 1.403(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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 Pd P1 85.49(7) . . ?
C11 Pd P2 92.06(7) . . ?
P1 Pd P2 176.13(2) . . ?
C11 Pd Cl1 175.45(8) . . ?
P1 Pd Cl1 92.12(2) . . ?
P2 Pd Cl1 90.12(2) . . ?
C6 Fe C10 41.32(10) . . ?
C6 Fe C3 164.63(11) . . ?
C10 Fe C3 152.53(11) . . ?
C6 Fe C4 153.93(11) . . ?
C10 Fe C4 117.87(11) . . ?
C3 Fe C4 40.61(11) . . ?
C6 Fe C5 120.44(10) . . ?
C10 Fe C5 106.63(11) . . ?
C3 Fe C5 68.19(11) . . ?
C4 Fe C5 40.39(11) . . ?
C6 Fe C7 41.23(10) . . ?
C10 Fe C7 68.94(11) . . ?
C3 Fe C7 126.33(11) . . ?
C4 Fe C7 162.18(11) . . ?
C5 Fe C7 156.85(11) . . ?
C6 Fe C8 68.64(10) . . ?
C10 Fe C8 68.18(11) . . ?
C3 Fe C8 107.43(11) . . ?
C4 Fe C8 124.30(11) . . ?
C5 Fe C8 160.91(11) . . ?
C7 Fe C8 40.38(11) . . ?
C6 Fe C2 128.14(11) . . ?
C10 Fe C2 164.81(11) . . ?
C3 Fe C2 40.25(11) . . ?
C4 Fe C2 67.67(12) . . ?
C5 Fe C2 67.71(11) . . ?
C7 Fe C2 110.34(11) . . ?
C8 Fe C2 121.79(11) . . ?
C6 Fe C9 68.48(10) . . ?
C10 Fe C9 40.21(10) . . ?
C3 Fe C9 118.82(11) . . ?
C4 Fe C9 105.75(11) . . ?
C5 Fe C9 124.08(11) . . ?
C7 Fe C9 68.05(11) . . ?
C8 Fe C9 40.31(11) . . ?
C2 Fe C9 154.68(11) . . ?
C6 Fe C1 109.38(10) . . ?
C10 Fe C1 126.44(10) . . ?
C3 Fe C1 68.07(11) . . ?
C4 Fe C1 67.91(11) . . ?
C5 Fe C1 40.41(10) . . ?
C7 Fe C1 122.91(11) . . ?
C8 Fe C1 157.03(11) . . ?
C2 Fe C1 40.28(10) . . ?
C9 Fe C1 162.07(11) . . ?
C6 P1 C12 105.20(11) . . ?
C6 P1 C18 108.59(12) . . ?
C12 P1 C18 99.84(12) . . ?
C6 P1 Pd 106.20(8) . . ?
C12 P1 Pd 118.43(9) . . ?
C18 P1 Pd 117.72(8) . . ?
C31 P2 C37 103.36(12) . . ?
C31 P2 C43 105.45(12) . . ?
C37 P2 C43 103.07(12) . . ?
C31 P2 Pd 113.27(9) . . ?
C37 P2 Pd 118.32(8) . . ?
C43 P2 Pd 112.06(8) . . ?
C11 N1 C1 124.8(2) . . ?
N1 C1 C5 129.9(2) . . ?
N1 C1 C2 122.7(2) . . ?
C5 C1 C2 106.9(2) . . ?
N1 C1 Fe 132.97(18) . . ?
C5 C1 Fe 68.67(15) . . ?
C2 C1 Fe 69.29(15) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 Fe 69.02(15) . . ?
C1 C2 Fe 70.43(15) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.5 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 Fe 70.74(15) . . ?
C4 C3 Fe 69.73(15) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 125.0 . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 Fe 70.07(15) . . ?
C3 C4 Fe 69.66(16) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.0 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe 69.53(15) . . ?
C1 C5 Fe 70.92(15) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 125.3 . . ?
C10 C6 C7 107.4(2) . . ?
C10 C6 P1 120.14(19) . . ?
C7 C6 P1 132.2(2) . . ?
C10 C6 Fe 69.66(14) . . ?
C7 C6 Fe 70.20(14) . . ?
P1 C6 Fe 120.67(13) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 Fe 69.88(15) . . ?
C6 C7 Fe 68.57(14) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 126.9 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 69.74(15) . . ?
C9 C8 Fe 70.36(16) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 125.8 . . ?
C10 C9 C8 108.2(2) . . ?
C10 C9 Fe 68.80(15) . . ?
C8 C9 Fe 69.33(16) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 127.5 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe 70.99(15) . . ?
C6 C10 Fe 69.02(14) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 125.6 . . ?
N1 C11 C24 118.0(2) . . ?
N1 C11 Pd 126.1(2) . . ?
C24 C11 Pd 115.89(19) . . ?
C17 C12 C13 119.5(2) . . ?
C17 C12 P1 121.08(19) . . ?
C13 C12 P1 119.30(19) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.9(2) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 P1 123.0(2) . . ?
C23 C18 P1 117.9(2) . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P2 121.2(2) . . ?
C32 C31 P2 119.0(2) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.1(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 118.4(2) . . ?
C38 C37 P2 122.5(2) . . ?
C42 C37 P2 119.1(2) . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C37 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 118.3(2) . . ?
C44 C43 P2 122.7(2) . . ?
C48 C43 P2 118.62(19) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_jh2
_database_code_depnum_ccdc_archive 'CCDC 1857563'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Fe N2 P Pd, F6 Sb, 2(C H Cl3)'
_chemical_formula_sum            'C34 H32 Cl6 F6 Fe N2 P Pd Sb'
_chemical_formula_weight         1109.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.4514(6)
_cell_length_b                   17.2509(5)
_cell_length_c                   30.4720(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8122.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9717
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             4344

_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.941
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.87

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            88809
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9367
_reflns_number_gt                7878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+16.2609P] 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_number_reflns         9367
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.09476(2) 0.13488(2) 0.62216(2) 0.01900(5) Uani 1 1 d . . . . .
Fe Fe 0.32370(2) 0.30364(2) 0.61706(2) 0.01999(8) Uani 1 1 d . . . . .
P P 0.21810(4) 0.14082(4) 0.66242(2) 0.01882(13) Uani 1 1 d . . . . .
N1 N 0.37532(15) 0.52760(13) 0.59217(7) 0.0260(5) Uani 1 1 d . . . . .
N2 N -0.01616(15) 0.14970(14) 0.58098(8) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.3510(2) 0.38507(15) 0.57156(8) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.2691(2) 0.35044(16) 0.56184(9) 0.0331(7) Uani 1 1 d . . . . .
H2 H 0.2148 0.3762 0.5601 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2843(2) 0.27025(16) 0.55524(9) 0.0364(7) Uani 1 1 d . . . . .
H3 H 0.2416 0.2326 0.5483 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3733(2) 0.25575(16) 0.56066(9) 0.0379(8) Uani 1 1 d . . . . .
H4 H 0.4004 0.2066 0.5578 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4162(2) 0.32601(16) 0.57107(9) 0.0328(7) Uani 1 1 d . . . . .
H5 H 0.4763 0.3326 0.5766 0.039 Uiso 1 1 calc R U . . .
C6 C 0.27284(17) 0.23296(15) 0.66466(8) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.36400(19) 0.24330(17) 0.67104(9) 0.0286(6) Uani 1 1 d . . . . .
H7 H 0.4065 0.2035 0.6715 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3793(2) 0.32422(18) 0.67657(9) 0.0342(7) Uani 1 1 d . . . . .
H8 H 0.4340 0.3477 0.6815 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3000(2) 0.36332(16) 0.67350(9) 0.0314(6) Uani 1 1 d . . . . .
H9 H 0.2921 0.4177 0.6761 0.038 Uiso 1 1 calc R U . . .
C10 C 0.23329(19) 0.30829(15) 0.66586(9) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.1735 0.3193 0.6622 0.032 Uiso 1 1 calc R U . . .
C11 C 0.36483(19) 0.46458(15) 0.58279(8) 0.0253(6) Uani 1 1 d . . . . .
C12 C 0.2023(2) 0.11392(16) 0.71950(9) 0.0296(6) Uani 1 1 d . . . . .
C13 C 0.1390(2) 0.05834(18) 0.72829(12) 0.0442(8) Uani 1 1 d . . . . .
H13 H 0.1061 0.0369 0.7049 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1241(3) 0.0344(2) 0.77101(15) 0.0696(15) Uani 1 1 d . . . . .
H14 H 0.0810 -0.0034 0.7769 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1707(4) 0.0649(3) 0.80452(14) 0.0803(18) Uani 1 1 d . . . . .
H15 H 0.1605 0.0477 0.8337 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2330(3) 0.1207(3) 0.79661(12) 0.0744(16) Uani 1 1 d . . . . .
H16 H 0.2648 0.1419 0.8204 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2495(3) 0.1462(2) 0.75370(10) 0.0469(9) Uani 1 1 d . . . . .
H17 H 0.2921 0.1846 0.7482 0.056 Uiso 1 1 calc R U . . .
C18 C 0.30184(17) 0.07400(14) 0.64383(9) 0.0229(5) Uani 1 1 d . . . . .
C19 C 0.31707(18) 0.06700(15) 0.59871(9) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.2849 0.0977 0.5786 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3788(2) 0.01569(16) 0.58317(10) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.3889 0.0115 0.5525 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4256(2) -0.02949(17) 0.61206(11) 0.0372(7) Uani 1 1 d . . . . .
H21 H 0.4676 -0.0650 0.6013 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4113(2) -0.02297(17) 0.65667(11) 0.0366(7) Uani 1 1 d . . . . .
H22 H 0.4437 -0.0540 0.6765 0.044 Uiso 1 1 calc R U . . .
C23 C 0.34976(18) 0.02859(16) 0.67283(10) 0.0290(6) Uani 1 1 d . . . . .
H23 H 0.3404 0.0328 0.7035 0.035 Uiso 1 1 calc R U . . .
C31 C 0.03867(17) 0.22202(15) 0.65495(9) 0.0240(5) Uani 1 1 d . . . . .
C32 C -0.02596(19) 0.25868(16) 0.63010(10) 0.0315(6) Uani 1 1 d . . . . .
C33 C -0.0832(2) 0.31064(19) 0.65005(14) 0.0454(9) Uani 1 1 d . . . . .
H33 H -0.1271 0.3349 0.6331 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0761(2) 0.3268(2) 0.69422(13) 0.0474(9) Uani 1 1 d . . . . .
H34 H -0.1150 0.3622 0.7076 0.057 Uiso 1 1 calc R U . . .
C35 C -0.0129(2) 0.29193(18) 0.71869(11) 0.0396(8) Uani 1 1 d . . . . .
H35 H -0.0080 0.3033 0.7491 0.048 Uiso 1 1 calc R U . . .
C36 C 0.04440(19) 0.23966(17) 0.69926(10) 0.0308(6) Uani 1 1 d . . . . .
H36 H 0.0880 0.2158 0.7166 0.037 Uiso 1 1 calc R U . . .
C37 C -0.0330(2) 0.23503(18) 0.58326(11) 0.0381(7) Uani 1 1 d . . . . .
H37A H 0.0100 0.2635 0.5653 0.046 Uiso 1 1 calc R U . . .
H37B H -0.0915 0.2469 0.5719 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0916(2) 0.1072(2) 0.59904(12) 0.0420(8) Uani 1 1 d . . . . .
H38A H -0.1022 0.1241 0.6293 0.063 Uiso 1 1 calc R U . . .
H38B H -0.0797 0.0514 0.5987 0.063 Uiso 1 1 calc R U . . .
H38C H -0.1428 0.1181 0.5811 0.063 Uiso 1 1 calc R U . . .
C39 C -0.0031(3) 0.1259(2) 0.53493(10) 0.0499(9) Uani 1 1 d . . . . .
H39A H 0.0021 0.0693 0.5334 0.075 Uiso 1 1 calc R U . . .
H39B H 0.0499 0.1498 0.5236 0.075 Uiso 1 1 calc R U . . .
H39C H -0.0526 0.1427 0.5172 0.075 Uiso 1 1 calc R U . . .
Sb Sb 0.23930(2) 0.06501(2) 0.45328(2) 0.02984(6) Uani 1 1 d . . . . .
F1 F 0.25242(14) 0.01028(13) 0.40053(6) 0.0520(5) Uani 1 1 d . . . . .
F2 F 0.12144(12) 0.07732(12) 0.44139(7) 0.0481(5) Uani 1 1 d . . . . .
F3 F 0.26500(15) 0.15637(13) 0.42382(8) 0.0637(6) Uani 1 1 d . . . . .
F4 F 0.35704(15) 0.05120(15) 0.46471(9) 0.0725(7) Uani 1 1 d . . . . .
F5 F 0.21728(17) -0.02794(11) 0.48210(7) 0.0609(6) Uani 1 1 d . . . . .
F6 F 0.22332(17) 0.11967(12) 0.50559(7) 0.0613(6) Uani 1 1 d . . . . .
C1S C 0.1540(2) 0.4004(2) 0.81682(11) 0.0497(9) Uani 1 1 d . . . . .
H1S H 0.1995 0.4240 0.8360 0.060 Uiso 1 1 calc R U . . .
Cl1S Cl 0.11807(8) 0.31422(8) 0.84124(3) 0.0701(3) Uani 1 1 d . . . . .
Cl2S Cl 0.19933(6) 0.38073(6) 0.76541(3) 0.0543(2) Uani 1 1 d . . . . .
Cl3S Cl 0.06901(7) 0.46657(7) 0.81101(5) 0.0802(4) Uani 1 1 d . . . . .
C2S C 0.1046(2) 0.3669(2) 0.45164(16) 0.0581(11) Uani 1 1 d . . . . .
H2S H 0.1534 0.4049 0.4526 0.070 Uiso 1 1 calc R U . A 1
Cl4S Cl 0.05828(9) 0.36238(9) 0.39960(4) 0.0887(5) Uani 1 1 d . . . . .
Cl5S Cl 0.02665(7) 0.38707(6) 0.49209(3) 0.0557(2) Uani 1 1 d . . . . .
Cl6S Cl 0.1395(2) 0.27090(17) 0.46844(11) 0.0751(7) Uani 0.550(3) 1 d . . P B 1
Cl7S Cl 0.1784(3) 0.2951(2) 0.45288(13) 0.0751(7) Uani 0.450(3) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C31 2.002(3) . ?
Pd N1 2.115(2) 8_655 ?
Pd N2 2.139(2) . ?
Pd P 2.2688(7) . ?
Fe C1 2.018(3) . ?
Fe C8 2.037(3) . ?
Fe C9 2.038(3) . ?
Fe C5 2.039(3) . ?
Fe C10 2.042(3) . ?
Fe C7 2.044(3) . ?
Fe C2 2.048(3) . ?
Fe C6 2.051(3) . ?
Fe C4 2.055(3) . ?
Fe C3 2.062(3) . ?
P C6 1.802(3) . ?
P C12 1.817(3) . ?
P C18 1.823(3) . ?
N1 C11 1.136(3) . ?
N1 Pd 2.115(2) 8_665 ?
N2 C39 1.476(4) . ?
N2 C38 1.483(4) . ?
N2 C37 1.496(4) . ?
C1 C11 1.430(4) . ?
C1 C2 1.431(4) . ?
C1 C5 1.433(4) . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(4) . ?
C6 C10 1.436(4) . ?
C7 C8 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.389(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.355(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.394(4) . ?
C18 C19 1.400(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C36 1.387(4) . ?
C31 C32 1.404(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.488(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Sb F3 1.857(2) . ?
Sb F5 1.8598(19) . ?
Sb F4 1.868(2) . ?
Sb F6 1.8685(19) . ?
Sb F2 1.8689(19) . ?
Sb F1 1.8751(18) . ?
C1S Cl2S 1.749(3) . ?
C1S Cl3S 1.750(4) . ?
C1S Cl1S 1.752(4) . ?
C1S H1S 1.0000 . ?
C2S Cl7S 1.685(5) . ?
C2S Cl4S 1.741(5) . ?
C2S Cl5S 1.758(4) . ?
C2S Cl6S 1.816(5) . ?
C2S H2S 1.0000 . ?

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
C31 Pd N1 165.27(10) . 8_655 ?
C31 Pd N2 81.74(10) . . ?
N1 Pd N2 91.50(9) 8_655 . ?
C31 Pd P 93.43(8) . . ?
N1 Pd P 95.14(7) 8_655 . ?
N2 Pd P 169.94(7) . . ?
C1 Fe C8 113.71(12) . . ?
C1 Fe C9 105.42(11) . . ?
C8 Fe C9 40.24(13) . . ?
C1 Fe C5 41.38(11) . . ?
C8 Fe C5 106.46(13) . . ?
C9 Fe C5 127.64(12) . . ?
C1 Fe C10 128.02(11) . . ?
C8 Fe C10 68.49(12) . . ?
C9 Fe C10 40.74(11) . . ?
C5 Fe C10 166.63(11) . . ?
C1 Fe C7 147.54(12) . . ?
C8 Fe C7 40.89(12) . . ?
C9 Fe C7 68.46(12) . . ?
C5 Fe C7 115.84(12) . . ?
C10 Fe C7 69.04(12) . . ?
C1 Fe C2 41.18(12) . . ?
C8 Fe C2 146.73(12) . . ?
C9 Fe C2 114.84(13) . . ?
C5 Fe C2 69.50(13) . . ?
C10 Fe C2 107.51(13) . . ?
C7 Fe C2 170.91(12) . . ?
C1 Fe C6 168.37(11) . . ?
C8 Fe C6 68.64(11) . . ?
C9 Fe C6 68.57(10) . . ?
C5 Fe C6 150.12(11) . . ?
C10 Fe C6 41.09(10) . . ?
C7 Fe C6 40.97(11) . . ?
C2 Fe C6 131.09(12) . . ?
C1 Fe C4 68.12(11) . . ?
C8 Fe C4 131.08(14) . . ?
C9 Fe C4 167.43(13) . . ?
C5 Fe C4 40.51(12) . . ?
C10 Fe C4 151.64(12) . . ?
C7 Fe C4 110.77(12) . . ?
C2 Fe C4 67.99(13) . . ?
C6 Fe C4 119.68(11) . . ?
C1 Fe C3 68.18(11) . . ?
C8 Fe C3 170.47(14) . . ?
C9 Fe C3 149.23(14) . . ?
C5 Fe C3 68.39(14) . . ?
C10 Fe C3 118.33(13) . . ?
C7 Fe C3 133.08(12) . . ?
C2 Fe C3 40.35(11) . . ?
C6 Fe C3 111.53(11) . . ?
C4 Fe C3 39.98(14) . . ?
C6 P C12 104.61(13) . . ?
C6 P C18 103.67(12) . . ?
C12 P C18 103.39(12) . . ?
C6 P Pd 117.05(9) . . ?
C12 P Pd 113.14(10) . . ?
C18 P Pd 113.55(9) . . ?
C11 N1 Pd 167.8(2) . 8_665 ?
C39 N2 C38 108.8(3) . . ?
C39 N2 C37 110.0(3) . . ?
C38 N2 C37 109.4(2) . . ?
C39 N2 Pd 114.5(2) . . ?
C38 N2 Pd 110.67(19) . . ?
C37 N2 Pd 103.26(17) . . ?
C11 C1 C2 125.6(3) . . ?
C11 C1 C5 125.4(3) . . ?
C2 C1 C5 108.9(2) . . ?
C11 C1 Fe 122.32(18) . . ?
C2 C1 Fe 70.53(16) . . ?
C5 C1 Fe 70.08(15) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 Fe 70.33(16) . . ?
C1 C2 Fe 68.28(16) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Fe C2 H2 126.4 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe 69.77(17) . . ?
C2 C3 Fe 69.32(16) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.8 . . ?
C3 C4 C5 109.3(3) . . ?
C3 C4 Fe 70.25(17) . . ?
C5 C4 Fe 69.12(16) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 106.3(3) . . ?
C4 C5 Fe 70.37(17) . . ?
C1 C5 Fe 68.55(16) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe C5 H5 125.8 . . ?
C7 C6 C10 107.6(2) . . ?
C7 C6 P 125.2(2) . . ?
C10 C6 P 126.8(2) . . ?
C7 C6 Fe 69.23(15) . . ?
C10 C6 Fe 69.10(15) . . ?
P C6 Fe 132.64(13) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 Fe 69.32(16) . . ?
C6 C7 Fe 69.80(15) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 Fe 69.89(16) . . ?
C7 C8 Fe 69.79(16) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.9(3) . . ?
C8 C9 Fe 69.87(16) . . ?
C10 C9 Fe 69.78(15) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.5(3) . . ?
C9 C10 Fe 69.48(15) . . ?
C6 C10 Fe 69.81(15) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 126.0 . . ?
N1 C11 C1 179.2(3) . . ?
C17 C12 C13 120.0(3) . . ?
C17 C12 P 123.0(3) . . ?
C13 C12 P 117.0(2) . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 118.6(4) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C23 C18 C19 119.0(2) . . ?
C23 C18 P 122.4(2) . . ?
C19 C18 P 118.6(2) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 Pd 128.5(2) . . ?
C32 C31 Pd 112.1(2) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C37 123.1(3) . . ?
C31 C32 C37 116.5(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C32 C37 N2 107.6(2) . . ?
C32 C37 H37A 110.2 . . ?
N2 C37 H37A 110.2 . . ?
C32 C37 H37B 110.2 . . ?
N2 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F3 Sb F5 177.96(11) . . ?
F3 Sb F4 89.44(12) . . ?
F5 Sb F4 88.86(12) . . ?
F3 Sb F6 90.71(11) . . ?
F5 Sb F6 90.46(10) . . ?
F4 Sb F6 91.95(12) . . ?
F3 Sb F2 91.05(10) . . ?
F5 Sb F2 90.64(10) . . ?
F4 Sb F2 179.10(10) . . ?
F6 Sb F2 88.81(10) . . ?
F3 Sb F1 89.42(11) . . ?
F5 Sb F1 89.45(10) . . ?
F4 Sb F1 89.45(11) . . ?
F6 Sb F1 178.60(11) . . ?
F2 Sb F1 89.80(9) . . ?
Cl2S C1S Cl3S 109.7(2) . . ?
Cl2S C1S Cl1S 110.1(2) . . ?
Cl3S C1S Cl1S 111.03(19) . . ?
Cl2S C1S H1S 108.7 . . ?
Cl3S C1S H1S 108.7 . . ?
Cl1S C1S H1S 108.7 . . ?
Cl7S C2S Cl4S 105.4(3) . . ?
Cl7S C2S Cl5S 126.4(3) . . ?
Cl4S C2S Cl5S 111.5(2) . . ?
Cl4S C2S Cl6S 109.8(2) . . ?
Cl5S C2S Cl6S 100.7(3) . . ?
Cl4S C2S H2S 111.5 . . ?
Cl5S C2S H2S 111.5 . . ?
Cl6S C2S H2S 111.5 . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_mo_ks774
_database_code_depnum_ccdc_archive 'CCDC 1857564'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Cl Fe N2 P Pd'
_chemical_formula_sum            'C32 H30 Cl Fe N2 P Pd'
_chemical_formula_weight         671.25

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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.3228(5)
_cell_length_b                   9.4826(3)
_cell_length_c                   19.3688(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.7170(10)
_cell_angle_gamma                90
_cell_volume                     2788.80(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.343
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            58921
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6417
_reflns_number_gt                5850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+2.2406P] 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         6417
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.79020(2) 0.35182(2) 0.58372(2) 0.01297(4) Uani 1 1 d . . . . .
Fe Fe 0.88008(2) 0.64175(2) 0.71879(2) 0.01455(5) Uani 1 1 d . . . . .
P P 0.70101(2) 0.46822(4) 0.64793(2) 0.01257(8) Uani 1 1 d . . . . .
Cl Cl 0.78887(3) 0.13761(4) 0.65203(2) 0.02325(9) Uani 1 1 d . . . . .
N1 N 0.84927(9) 0.63946(14) 0.54976(7) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.86519(10) 0.24241(15) 0.51022(7) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.89974(10) 0.66348(16) 0.61504(8) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.90653(11) 0.79699(17) 0.64926(9) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.8719 0.8780 0.6359 0.025 Uiso 1 1 calc R U . . .
C3 C 0.97431(12) 0.78756(19) 0.70691(9) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.9925 0.8614 0.7388 0.028 Uiso 1 1 calc R U . . .
C4 C 1.01032(11) 0.64865(18) 0.70891(9) 0.0215(3) Uani 1 1 d . . . . .
H4 H 1.0570 0.6140 0.7418 0.026 Uiso 1 1 calc R U . . .
C5 C 0.96340(10) 0.57113(17) 0.65251(8) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.9728 0.4750 0.6417 0.021 Uiso 1 1 calc R U . . .
C6 C 0.76290(10) 0.54612(17) 0.72282(8) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.76199(11) 0.68468(19) 0.75302(9) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.7225 0.7589 0.7376 0.025 Uiso 1 1 calc R U . . .
C8 C 0.83070(12) 0.6905(2) 0.81006(9) 0.0242(4) Uani 1 1 d . . . . .
H8 H 0.8451 0.7698 0.8393 0.029 Uiso 1 1 calc R U . . .
C9 C 0.87415(11) 0.5581(2) 0.81592(8) 0.0227(3) Uani 1 1 d . . . . .
H9 H 0.9225 0.5337 0.8498 0.027 Uiso 1 1 calc R U . . .
C10 C 0.83314(10) 0.46823(17) 0.76247(8) 0.0174(3) Uani 1 1 d . . . . .
H10 H 0.8492 0.3735 0.7543 0.021 Uiso 1 1 calc R U . . .
C11 C 0.80564(10) 0.52869(16) 0.53155(8) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.62936(10) 0.60801(17) 0.60700(8) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.66123(11) 0.74420(18) 0.59825(9) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.7210 0.7658 0.6146 0.024 Uiso 1 1 calc R U . . .
C14 C 0.60632(12) 0.84796(18) 0.56594(10) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.6282 0.9407 0.5612 0.030 Uiso 1 1 calc R U . . .
C15 C 0.51972(12) 0.81638(19) 0.54060(9) 0.0259(4) Uani 1 1 d . . . . .
H15 H 0.4825 0.8872 0.5179 0.031 Uiso 1 1 calc R U . . .
C16 C 0.48713(12) 0.68204(19) 0.54824(9) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.4277 0.6607 0.5307 0.029 Uiso 1 1 calc R U . . .
C17 C 0.54158(11) 0.57813(17) 0.58162(8) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.5189 0.4862 0.5872 0.023 Uiso 1 1 calc R U . . .
C18 C 0.62417(10) 0.35223(16) 0.68434(8) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.58113(11) 0.24480(18) 0.64445(9) 0.0213(3) Uani 1 1 d . . . . .
H19 H 0.5941 0.2283 0.5985 0.026 Uiso 1 1 calc R U . . .
C20 C 0.51935(12) 0.16167(19) 0.67143(11) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.4898 0.0888 0.6439 0.034 Uiso 1 1 calc R U . . .
C21 C 0.50087(13) 0.1852(2) 0.73860(11) 0.0313(4) Uani 1 1 d . . . . .
H21 H 0.4578 0.1293 0.7568 0.038 Uiso 1 1 calc R U . . .
C22 C 0.54448(13) 0.2887(2) 0.77874(10) 0.0298(4) Uani 1 1 d . . . . .
H22 H 0.5319 0.3038 0.8249 0.036 Uiso 1 1 calc R U . . .
C23 C 0.60689(12) 0.37186(18) 0.75244(9) 0.0216(3) Uani 1 1 d . . . . .
H23 H 0.6378 0.4421 0.7809 0.026 Uiso 1 1 calc R U . . .
C31 C 0.76729(10) 0.51212(17) 0.45721(8) 0.0163(3) Uani 1 1 d . . . . .
C32 C 0.80713(11) 0.41369(18) 0.41761(8) 0.0191(3) Uani 1 1 d . . . . .
C33 C 0.77437(12) 0.39512(19) 0.34763(9) 0.0236(3) Uani 1 1 d . . . . .
H33 H 0.8020 0.3298 0.3203 0.028 Uiso 1 1 calc R U . . .
C34 C 0.70183(12) 0.4711(2) 0.31738(9) 0.0257(4) Uani 1 1 d . . . . .
H34 H 0.6798 0.4579 0.2696 0.031 Uiso 1 1 calc R U . . .
C35 C 0.66164(12) 0.5663(2) 0.35706(9) 0.0253(4) Uani 1 1 d . . . . .
H35 H 0.6113 0.6171 0.3366 0.030 Uiso 1 1 calc R U . . .
C36 C 0.69440(11) 0.58837(19) 0.42690(9) 0.0213(3) Uani 1 1 d . . . . .
H36 H 0.6671 0.6551 0.4537 0.026 Uiso 1 1 calc R U . . .
C37 C 0.88613(12) 0.33367(19) 0.45165(9) 0.0225(3) Uani 1 1 d . . . . .
H37A H 0.9093 0.2740 0.4163 0.027 Uiso 1 1 calc R U . . .
H37B H 0.9328 0.4015 0.4697 0.027 Uiso 1 1 calc R U . . .
C38 C 0.94892(13) 0.1848(2) 0.54625(11) 0.0330(4) Uani 1 1 d . . . . .
H38A H 0.9366 0.1236 0.5846 0.049 Uiso 1 1 calc R U . . .
H38B H 0.9872 0.2625 0.5648 0.049 Uiso 1 1 calc R U . . .
H38C H 0.9784 0.1301 0.5132 0.049 Uiso 1 1 calc R U . . .
C39 C 0.80905(15) 0.1237(2) 0.48041(10) 0.0320(4) Uani 1 1 d . . . . .
H39A H 0.8406 0.0696 0.4484 0.048 Uiso 1 1 calc R U . . .
H39B H 0.7543 0.1610 0.4550 0.048 Uiso 1 1 calc R U . . .
H39C H 0.7953 0.0621 0.5181 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C11 1.9886(15) . ?
Pd N2 2.2052(13) . ?
Pd P 2.2559(4) . ?
Pd Cl 2.4257(4) . ?
Fe C6 2.0224(15) . ?
Fe C10 2.0257(16) . ?
Fe C4 2.0314(17) . ?
Fe C3 2.0344(17) . ?
Fe C5 2.0413(16) . ?
Fe C7 2.0497(16) . ?
Fe C9 2.0546(17) . ?
Fe C8 2.0664(17) . ?
Fe C2 2.0717(17) . ?
Fe C1 2.0819(16) . ?
P C6 1.7831(16) . ?
P C18 1.8211(16) . ?
P C12 1.8323(16) . ?
N1 C11 1.269(2) . ?
N1 C1 1.409(2) . ?
N2 C38 1.480(2) . ?
N2 C39 1.486(2) . ?
N2 C37 1.495(2) . ?
C1 C2 1.426(2) . ?
C1 C5 1.434(2) . ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(2) . ?
C6 C10 1.439(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C31 1.489(2) . ?
C12 C17 1.398(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 C23 1.392(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C36 1.392(2) . ?
C31 C32 1.399(2) . ?
C32 C33 1.392(2) . ?
C32 C37 1.504(2) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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 Pd N2 87.76(6) . . ?
C11 Pd P 89.41(4) . . ?
N2 Pd P 173.15(4) . . ?
C11 Pd Cl 173.58(5) . . ?
N2 Pd Cl 90.08(4) . . ?
P Pd Cl 93.380(14) . . ?
C6 Fe C10 41.65(6) . . ?
C6 Fe C4 155.05(7) . . ?
C10 Fe C4 118.29(7) . . ?
C6 Fe C3 163.02(7) . . ?
C10 Fe C3 153.70(7) . . ?
C4 Fe C3 41.08(7) . . ?
C6 Fe C5 120.71(6) . . ?
C10 Fe C5 106.46(7) . . ?
C4 Fe C5 41.06(7) . . ?
C3 Fe C5 68.81(7) . . ?
C6 Fe C7 41.38(6) . . ?
C10 Fe C7 69.39(7) . . ?
C4 Fe C7 160.94(7) . . ?
C3 Fe C7 124.91(7) . . ?
C5 Fe C7 157.28(7) . . ?
C6 Fe C9 69.09(6) . . ?
C10 Fe C9 40.75(7) . . ?
C4 Fe C9 105.28(7) . . ?
C3 Fe C9 119.02(7) . . ?
C5 Fe C9 123.88(7) . . ?
C7 Fe C9 68.35(7) . . ?
C6 Fe C8 68.81(7) . . ?
C10 Fe C8 68.49(7) . . ?
C4 Fe C8 123.41(7) . . ?
C3 Fe C8 106.95(7) . . ?
C5 Fe C8 160.60(7) . . ?
C7 Fe C8 40.39(7) . . ?
C9 Fe C8 40.26(7) . . ?
C6 Fe C2 126.58(7) . . ?
C10 Fe C2 163.75(7) . . ?
C4 Fe C2 68.61(7) . . ?
C3 Fe C2 40.51(7) . . ?
C5 Fe C2 68.33(7) . . ?
C7 Fe C2 109.11(7) . . ?
C9 Fe C2 154.95(7) . . ?
C8 Fe C2 121.54(7) . . ?
C6 Fe C1 109.02(6) . . ?
C10 Fe C1 126.09(6) . . ?
C4 Fe C1 68.56(7) . . ?
C3 Fe C1 68.08(7) . . ?
C5 Fe C1 40.68(6) . . ?
C7 Fe C1 122.75(7) . . ?
C9 Fe C1 162.16(7) . . ?
C8 Fe C1 157.01(7) . . ?
C2 Fe C1 40.17(6) . . ?
C6 P C18 103.65(7) . . ?
C6 P C12 105.94(7) . . ?
C18 P C12 102.91(7) . . ?
C6 P Pd 110.85(5) . . ?
C18 P Pd 112.89(5) . . ?
C12 P Pd 119.19(5) . . ?
C11 N1 C1 126.02(14) . . ?
C38 N2 C39 108.87(15) . . ?
C38 N2 C37 108.10(14) . . ?
C39 N2 C37 108.41(14) . . ?
C38 N2 Pd 111.29(11) . . ?
C39 N2 Pd 106.41(11) . . ?
C37 N2 Pd 113.64(10) . . ?
N1 C1 C2 123.87(14) . . ?
N1 C1 C5 127.56(14) . . ?
C2 C1 C5 107.74(14) . . ?
N1 C1 Fe 135.81(11) . . ?
C2 C1 Fe 69.53(9) . . ?
C5 C1 Fe 68.14(9) . . ?
C3 C2 C1 108.01(15) . . ?
C3 C2 Fe 68.34(10) . . ?
C1 C2 Fe 70.30(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.9 . . ?
C2 C3 C4 108.57(15) . . ?
C2 C3 Fe 71.16(10) . . ?
C4 C3 Fe 69.34(9) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 125.4 . . ?
C3 C4 C5 107.54(15) . . ?
C3 C4 Fe 69.57(9) . . ?
C5 C4 Fe 69.84(9) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.13(14) . . ?
C4 C5 Fe 69.10(9) . . ?
C1 C5 Fe 71.18(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.4 . . ?
C7 C6 C10 107.40(14) . . ?
C7 C6 P 132.51(13) . . ?
C10 C6 P 119.96(12) . . ?
C7 C6 Fe 70.33(9) . . ?
C10 C6 Fe 69.30(9) . . ?
P C6 Fe 122.16(8) . . ?
C8 C7 C6 107.76(15) . . ?
C8 C7 Fe 70.43(10) . . ?
C6 C7 Fe 68.29(9) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.7 . . ?
C9 C8 C7 108.57(15) . . ?
C9 C8 Fe 69.42(9) . . ?
C7 C8 Fe 69.17(9) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 127.3 . . ?
C8 C9 C10 108.41(15) . . ?
C8 C9 Fe 70.31(10) . . ?
C10 C9 Fe 68.53(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 107.86(15) . . ?
C9 C10 Fe 70.72(10) . . ?
C6 C10 Fe 69.05(9) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.7 . . ?
N1 C11 C31 118.74(14) . . ?
N1 C11 Pd 130.61(12) . . ?
C31 C11 Pd 110.12(11) . . ?
C17 C12 C13 118.66(15) . . ?
C17 C12 P 119.86(12) . . ?
C13 C12 P 121.44(12) . . ?
C14 C13 C12 120.58(16) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.04(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.26(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.91(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.53(16) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 119.21(15) . . ?
C19 C18 P 120.70(12) . . ?
C23 C18 P 120.08(13) . . ?
C20 C19 C18 120.26(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.87(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.17(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.43(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.00(17) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C36 C31 C32 119.96(15) . . ?
C36 C31 C11 122.90(14) . . ?
C32 C31 C11 117.13(14) . . ?
C33 C32 C31 119.44(16) . . ?
C33 C32 C37 121.79(15) . . ?
C31 C32 C37 118.75(15) . . ?
C34 C33 C32 120.62(16) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.74(16) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.54(17) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.69(16) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N2 C37 C32 112.49(13) . . ?
N2 C37 H37A 109.1 . . ?
C32 C37 H37A 109.1 . . ?
N2 C37 H37B 109.1 . . ?
C32 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.064

