# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ks659
_database_code_depnum_ccdc_archive 'CCDC 2331020'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-05-01 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         'C25 H22 Cl Fe P Pd'
_chemical_formula_sum            'C25 H22 Cl Fe P Pd'
_chemical_formula_weight         551.09

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'
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                   11.4818(8)
_cell_length_b                   9.5626(6)
_cell_length_c                   19.8586(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                90
_cell_volume                     2140.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1104

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.727
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.78
_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            34775
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_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         2.372
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4909
_reflns_number_gt                4403
_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 vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2013)'
_computing_publication_material  'PLATON (Spek, 2013)'

_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)+(0.0246P)²+3.0108P] 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         4909
_refine_ls_number_parameters     262
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.112
_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 0.81299(2) 0.46659(2) 0.45547(2) 0.02807(6) Uani 1 1 d . . . . .
P P 0.75440(5) 0.24320(6) 0.41560(3) 0.02431(12) Uani 1 1 d . . . . .
Fe Fe 0.68645(4) 0.15706(3) 0.56869(2) 0.03147(9) Uani 1 1 d . . . . .
Cl Cl 0.84009(8) 0.56367(7) 0.34989(4) 0.04853(19) Uani 1 1 d . . . . .
C1 C 0.7149(3) 0.3625(3) 0.58862(13) 0.0352(6) Uani 1 1 d . . . . .
C2 C 0.7393(4) 0.2838(3) 0.65066(15) 0.0540(8) Uani 1 1 d . U . . .
H2 H 0.8129 0.2774 0.6818 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6295(4) 0.2159(3) 0.65655(18) 0.0634(10) Uani 1 1 d . U . . .
H3 H 0.6175 0.1558 0.6927 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5435(3) 0.2542(3) 0.59930(18) 0.0539(8) Uani 1 1 d . U . . .
H4 H 0.4630 0.2247 0.5903 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5956(3) 0.3422(3) 0.55816(15) 0.0395(6) Uani 1 1 d . . . . .
H5 H 0.5567 0.3822 0.5161 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7398(2) 0.1145(2) 0.47989(12) 0.0273(5) Uani 1 1 d . . . . .
C7 C 0.8326(3) 0.0820(3) 0.53726(15) 0.0395(6) Uani 1 1 d . . . . .
H7 H 0.9095 0.1224 0.5467 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7885(3) -0.0215(3) 0.57720(16) 0.0465(7) Uani 1 1 d . . . . .
H8 H 0.8311 -0.0620 0.6183 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6715(3) -0.0539(3) 0.54583(13) 0.0383(6) Uani 1 1 d . . . . .
H9 H 0.6215 -0.1197 0.5622 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6404(2) 0.0281(2) 0.48540(12) 0.0289(5) Uani 1 1 d . . . . .
H10 H 0.5665 0.0260 0.4542 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8458(2) 0.1468(2) 0.36537(13) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.8443(2) 0.0009(3) 0.36338(15) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.7978 -0.0496 0.3899 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9104(2) -0.0712(3) 0.32270(16) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.9080 -0.1704 0.3210 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9794(2) 0.0014(3) 0.28488(15) 0.0374(6) Uani 1 1 d . . . . .
H14 H 1.0233 -0.0478 0.2564 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9848(2) 0.1460(3) 0.28829(14) 0.0343(6) Uani 1 1 d . . . . .
H15 H 1.0338 0.1957 0.2630 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9184(2) 0.2187(2) 0.32862(13) 0.0296(5) Uani 1 1 d . . . . .
H16 H 0.9228 0.3178 0.3310 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6071(2) 0.2479(2) 0.36073(11) 0.0237(4) Uani 1 1 d . . . . .
C18 C 0.5373(2) 0.3669(2) 0.36166(12) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.5676 0.4439 0.3899 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4239(2) 0.3741(3) 0.32175(14) 0.0350(6) Uani 1 1 d . . . . .
H19 H 0.3768 0.4554 0.3230 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3798(2) 0.2624(3) 0.28010(13) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.3022 0.2667 0.2530 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4490(2) 0.1446(3) 0.27803(13) 0.0328(5) Uani 1 1 d . . . . .
H21 H 0.4190 0.0686 0.2491 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5617(2) 0.1370(2) 0.31788(12) 0.0291(5) Uani 1 1 d . . . . .
H22 H 0.6085 0.0557 0.3161 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8089(3) 0.4461(3) 0.56439(16) 0.0437(7) Uani 1 1 d . . . . .
H23A H 0.8985 0.4261 0.5839 0.052 Uiso 1 1 d R U . . .
C24 C 0.7891(3) 0.5850(3) 0.54441(16) 0.0444(7) Uani 1 1 d . . . . .
H24M H 0.7032 0.6251 0.5387 0.053 Uiso 1 1 d R U . . .
C25 C 0.8666(3) 0.6585(3) 0.51315(17) 0.0442(7) Uani 1 1 d . . . . .
H25A H 0.9534 0.6424 0.5239 0.053 Uiso 1 1 d R U . . .
H25S H 0.8486 0.7441 0.4914 0.053 Uiso 1 1 d 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 C24 2.159(3) . ?
Pd C23 2.181(3) . ?
Pd C25 2.189(3) . ?
Pd P 2.3323(6) . ?
Pd Cl 2.3670(8) . ?
P C6 1.804(2) . ?
P C11 1.829(2) . ?
P C17 1.829(2) . ?
Fe C6 2.016(2) . ?
Fe C1 2.018(2) . ?
Fe C2 2.027(3) . ?
Fe C7 2.030(3) . ?
Fe C5 2.045(3) . ?
Fe C10 2.050(2) . ?
Fe C3 2.055(3) . ?
Fe C8 2.060(3) . ?
Fe C9 2.068(3) . ?
Fe C4 2.075(3) . ?
C1 C5 1.401(4) . ?
C1 C2 1.425(4) . ?
C1 C23 1.495(4) . ?
C2 C3 1.442(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.430(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.390(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23A 1.0452 . ?
C24 C25 1.372(4) . ?
C24 H24M 1.0441 . ?
C25 H25A 0.9904 . ?
C25 H25S 0.9306 . ?

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
C24 Pd C23 37.44(11) . . ?
C24 Pd C25 36.78(11) . . ?
C23 Pd C25 67.26(12) . . ?
C24 Pd P 133.21(8) . . ?
C23 Pd P 101.24(8) . . ?
C25 Pd P 168.46(9) . . ?
C24 Pd Cl 125.27(9) . . ?
C23 Pd Cl 160.89(8) . . ?
C25 Pd Cl 93.64(9) . . ?
P Pd Cl 97.85(2) . . ?
C6 P C11 100.50(11) . . ?
C6 P C17 103.79(11) . . ?
C11 P C17 104.41(11) . . ?
C6 P Pd 116.39(8) . . ?
C11 P Pd 119.24(8) . . ?
C17 P Pd 110.71(7) . . ?
C6 Fe C1 107.67(10) . . ?
C6 Fe C2 136.81(14) . . ?
C1 Fe C2 41.25(12) . . ?
C6 Fe C7 41.64(10) . . ?
C1 Fe C7 107.00(12) . . ?
C2 Fe C7 108.67(14) . . ?
C6 Fe C5 108.64(11) . . ?
C1 Fe C5 40.35(12) . . ?
C2 Fe C5 68.49(12) . . ?
C7 Fe C5 135.26(12) . . ?
C6 Fe C10 41.17(10) . . ?
C1 Fe C10 138.67(10) . . ?
C2 Fe C10 177.59(14) . . ?
C7 Fe C10 68.93(11) . . ?
C5 Fe C10 112.94(11) . . ?
C6 Fe C3 175.62(12) . . ?
C1 Fe C3 68.46(12) . . ?
C2 Fe C3 41.37(16) . . ?
C7 Fe C3 140.65(15) . . ?
C5 Fe C3 67.13(13) . . ?
C10 Fe C3 140.78(14) . . ?
C6 Fe C8 68.97(11) . . ?
C1 Fe C8 136.26(13) . . ?
C2 Fe C8 110.56(13) . . ?
C7 Fe C8 40.63(12) . . ?
C5 Fe C8 175.68(14) . . ?
C10 Fe C8 67.85(11) . . ?
C3 Fe C8 115.17(14) . . ?
C6 Fe C9 68.72(10) . . ?
C1 Fe C9 175.04(12) . . ?
C2 Fe C9 139.39(12) . . ?
C7 Fe C9 68.05(12) . . ?
C5 Fe C9 143.39(12) . . ?
C10 Fe C9 40.38(10) . . ?
C3 Fe C9 115.27(12) . . ?
C8 Fe C9 39.77(12) . . ?
C6 Fe C4 137.38(13) . . ?
C1 Fe C4 67.31(13) . . ?
C2 Fe C4 68.25(15) . . ?
C7 Fe C4 174.13(13) . . ?
C5 Fe C4 39.29(13) . . ?
C10 Fe C4 114.11(13) . . ?
C3 Fe C4 39.78(16) . . ?
C8 Fe C4 144.74(14) . . ?
C9 Fe C4 117.64(13) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 C23 129.9(3) . . ?
C2 C1 C23 121.7(3) . . ?
C5 C1 Fe 70.85(15) . . ?
C2 C1 Fe 69.73(16) . . ?
C23 C1 Fe 123.86(19) . . ?
C1 C2 C3 106.1(3) . . ?
C1 C2 Fe 69.03(15) . . ?
C3 C2 Fe 70.33(18) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
Fe C2 H2 125.3 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 Fe 70.89(18) . . ?
C2 C3 Fe 68.30(18) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 Fe 69.18(18) . . ?
C3 C4 Fe 69.3(2) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.4 . . ?
C4 C5 C1 109.0(3) . . ?
C4 C5 Fe 71.53(18) . . ?
C1 C5 Fe 68.80(15) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 107.2(2) . . ?
C10 C6 P 129.15(19) . . ?
C7 C6 P 123.6(2) . . ?
C10 C6 Fe 70.70(14) . . ?
C7 C6 Fe 69.70(15) . . ?
P C6 Fe 124.46(12) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 Fe 70.84(18) . . ?
C6 C7 Fe 68.66(15) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe 70.43(15) . . ?
C7 C8 Fe 68.54(15) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.9 . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe 69.80(15) . . ?
C10 C9 Fe 69.12(13) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 107.9(2) . . ?
C9 C10 Fe 70.50(14) . . ?
C6 C10 Fe 68.12(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.9 . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 P 120.04(17) . . ?
C12 C11 P 120.9(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 118.6(2) . . ?
C18 C17 P 118.74(18) . . ?
C22 C17 P 122.66(17) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C1 120.8(3) . . ?
C24 C23 Pd 70.43(18) . . ?
C1 C23 Pd 121.36(19) . . ?
C24 C23 H23A 112.1 . . ?
C1 C23 H23A 120.2 . . ?
Pd C23 H23A 100.3 . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 Pd 72.77(17) . . ?
C23 C24 Pd 72.13(17) . . ?
C25 C24 H24M 116.4 . . ?
C23 C24 H24M 118.8 . . ?
Pd C24 H24M 111.6 . . ?
C24 C25 Pd 70.45(15) . . ?
C24 C25 H25A 122.4 . . ?
Pd C25 H25A 98.9 . . ?
C24 C25 H25S 123.7 . . ?
Pd C25 H25S 118.6 . . ?
H25A C25 H25S 111.2 . . ?

_refine_diff_density_max         1.255
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_ksk070_sq
_database_code_depnum_ccdc_archive 'CCDC 2331021'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Cl Fe P Pd, 0.2(C6 H14)'
_chemical_formula_sum            'C26.20 H36.80 Cl Fe P Pd'
_chemical_formula_weight         580.42

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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.9968(7)
_cell_length_b                   30.9968(7)
_cell_length_c                   12.8371(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10681.5(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             5364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.561
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            87708
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5452
_reflns_number_gt                5146
_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 vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0177P)²+27.1080P] 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         5452
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.08973(2) 0.45192(2) 0.57428(2) 0.01577(4) Uani 1 1 d . . . . .
Fe Fe 0.12105(2) 0.54243(2) 0.31301(2) 0.01848(6) Uani 1 1 d . . . . .
P P 0.14256(2) 0.45763(2) 0.44200(3) 0.01692(8) Uani 1 1 d . . . . .
Cl Cl 0.11337(2) 0.40804(2) 0.69127(3) 0.02699(9) Uani 1 1 d . . . . .
C1 C 0.05915(7) 0.51302(7) 0.40731(13) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.08421(7) 0.56592(7) 0.40809(15) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.097863 0.586582 0.467635 0.035 Uiso 1 1 calc R U . . .
C3 C 0.08532(7) 0.58260(7) 0.30457(16) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.099694 0.616290 0.282731 0.034 Uiso 1 1 calc R U . . .
C4 C 0.06120(7) 0.54006(7) 0.23968(14) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.056771 0.540201 0.166478 0.032 Uiso 1 1 calc R U . . .
C5 C 0.04492(6) 0.49747(6) 0.30278(14) 0.0248(3) Uani 1 1 d . . . . .
H5 H 0.027351 0.463929 0.279249 0.030 Uiso 1 1 calc R U . . .
C6 C 0.16187(6) 0.51042(6) 0.35566(12) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.18468(6) 0.56117(6) 0.39043(14) 0.0231(3) Uani 1 1 d . . . . .
H7 H 0.191381 0.572053 0.460790 0.028 Uiso 1 1 calc R U . . .
C8 C 0.19554(7) 0.59246(7) 0.30146(15) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.210793 0.627745 0.302261 0.035 Uiso 1 1 calc R U . . .
C9 C 0.17968(7) 0.56187(8) 0.21180(14) 0.0306(4) Uani 1 1 d . . . . .
H9 H 0.182335 0.573096 0.141983 0.037 Uiso 1 1 calc R U . . .
C10 C 0.15900(7) 0.51128(7) 0.24402(13) 0.0252(4) Uani 1 1 d . . . . .
H10 H 0.145644 0.483061 0.199400 0.030 Uiso 1 1 calc R U . . .
C11 C 0.20282(6) 0.46462(6) 0.48443(12) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.195596 0.433008 0.520040 0.023 Uiso 1 1 calc R U . . .
C12 C 0.22796(6) 0.50695(6) 0.56433(13) 0.0218(3) Uani 1 1 d . . . . .
H12A H 0.233798 0.538476 0.532301 0.026 Uiso 1 1 calc R U . . .
H12B H 0.205460 0.499734 0.624647 0.026 Uiso 1 1 calc R U . . .
C13 C 0.27749(7) 0.51324(7) 0.60213(14) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.271307 0.483051 0.640872 0.031 Uiso 1 1 calc R U . . .
H13B H 0.293437 0.541946 0.650379 0.031 Uiso 1 1 calc R U . . .
C14 C 0.31265(7) 0.52172(8) 0.51095(15) 0.0301(4) Uani 1 1 d . . . . .
H14A H 0.321611 0.553672 0.476354 0.036 Uiso 1 1 calc R U . . .
H14B H 0.343642 0.523778 0.537277 0.036 Uiso 1 1 calc R U . . .
C15 C 0.28799(7) 0.47947(8) 0.43276(15) 0.0295(4) Uani 1 1 d . . . . .
H15A H 0.282138 0.448111 0.465713 0.035 Uiso 1 1 calc R U . . .
H15B H 0.310610 0.486411 0.372758 0.035 Uiso 1 1 calc R U . . .
C16 C 0.23837(7) 0.47293(7) 0.39387(13) 0.0251(4) Uani 1 1 d . . . . .
H16A H 0.222611 0.444074 0.345953 0.030 Uiso 1 1 calc R U . . .
H16B H 0.244603 0.502973 0.354497 0.030 Uiso 1 1 calc R U . . .
C17 C 0.11483(6) 0.40247(6) 0.35510(12) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.137353 0.409671 0.293836 0.023 Uiso 1 1 calc R U . . .
C18 C 0.11007(7) 0.35682(6) 0.41245(13) 0.0238(3) Uani 1 1 d . . . . .
H18A H 0.143636 0.363354 0.432682 0.029 Uiso 1 1 calc R U . . .
H18B H 0.090403 0.351173 0.476893 0.029 Uiso 1 1 calc R U . . .
C19 C 0.08474(7) 0.30986(7) 0.34437(14) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.106441 0.313977 0.284167 0.032 Uiso 1 1 calc R U . . .
H19B H 0.080393 0.280910 0.385405 0.032 Uiso 1 1 calc R U . . .
C20 C 0.03402(7) 0.29968(7) 0.30482(14) 0.0261(4) Uani 1 1 d . . . . .
H20A H 0.019845 0.270573 0.257480 0.031 Uiso 1 1 calc R U . . .
H20B H 0.010971 0.291683 0.364427 0.031 Uiso 1 1 calc R U . . .
C21 C 0.03892(7) 0.34484(7) 0.24712(14) 0.0263(4) Uani 1 1 d . . . . .
H21A H 0.005465 0.338192 0.225660 0.032 Uiso 1 1 calc R U . . .
H21B H 0.059080 0.350587 0.183396 0.032 Uiso 1 1 calc R U . . .
C22 C 0.06354(7) 0.39154(7) 0.31529(14) 0.0244(3) Uani 1 1 d . . . . .
H22A H 0.041696 0.387001 0.375490 0.029 Uiso 1 1 calc R U . . .
H22B H 0.067469 0.420392 0.274480 0.029 Uiso 1 1 calc R U . . .
C23A C 0.04301(9) 0.47462(9) 0.49157(18) 0.0185(6) Uani 0.790(6) 1 d . . P A 1
H23A H 0.030460 0.440682 0.473516 0.022 Uiso 0.790(6) 1 calc R U P A 1
C24A C 0.04617(8) 0.48814(10) 0.59744(17) 0.0217(6) Uani 0.790(6) 1 d . . P A 1
H24A H 0.057399 0.521582 0.617697 0.026 Uiso 0.790(6) 1 calc R U P A 1
C23B C 0.0636(3) 0.5028(4) 0.5222(6) 0.019(2) Uani 0.210(6) 1 d . . P A 2
H23B H 0.091189 0.524927 0.564068 0.023 Uiso 0.210(6) 1 calc R U P A 2
C24B C 0.0246(3) 0.4592(3) 0.5602(6) 0.021(2) Uani 0.210(6) 1 d . . P A 2
H24B H -0.003802 0.437324 0.520206 0.026 Uiso 0.210(6) 1 calc R U P A 2
C25A C 0.03201(7) 0.45008(8) 0.67162(14) 0.0275(4) Uani 1 1 d . . . . .
H25A H 0.020891 0.416888 0.649643 0.033 Uiso 1 1 calc R U . A 1
H25B H 0.033564 0.457545 0.743772 0.033 Uiso 1 1 calc R U . A 1


_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 C24B 2.148(8) . ?
Pd C25A 2.1596(17) . ?
Pd C24A 2.165(2) . ?
Pd C23A 2.177(2) . ?
Pd C23B 2.207(8) . ?
Pd P 2.3036(4) . ?
Pd Cl 2.3747(4) . ?
Fe C7 2.0173(17) . ?
Fe C6 2.0349(16) . ?
Fe C2 2.0385(18) . ?
Fe C3 2.0413(18) . ?
Fe C8 2.0441(18) . ?
Fe C4 2.0485(17) . ?
Fe C1 2.0563(17) . ?
Fe C10 2.0582(17) . ?
Fe C5 2.0587(18) . ?
Fe C9 2.0637(18) . ?
P C6 1.8125(17) . ?
P C11 1.8514(16) . ?
P C17 1.8539(16) . ?
C1 C5 1.419(3) . ?
C1 C2 1.421(3) . ?
C1 C23A 1.497(3) . ?
C1 C23B 1.529(7) . ?
C2 C3 1.420(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(2) . ?
C6 C10 1.437(2) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.532(2) . ?
C11 C12 1.536(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.527(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(2) . ?
C17 C22 1.538(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.535(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C24A 1.411(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.405(3) . ?
C24A H24A 0.9500 . ?
C23B C24B 1.376(14) . ?
C23B H23B 0.9500 . ?
C24B C25A 1.498(8) . ?
C24B H24B 0.9500 . ?
C25A H25A 0.9500 . ?
C25A H25B 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
C24B Pd C25A 40.7(2) . . ?
C25A Pd C24A 37.91(7) . . ?
C25A Pd C23A 67.32(7) . . ?
C24A Pd C23A 37.92(9) . . ?
C24B Pd C23B 36.8(4) . . ?
C25A Pd C23B 66.4(2) . . ?
C24B Pd P 126.8(2) . . ?
C25A Pd P 167.49(5) . . ?
C24A Pd P 131.68(6) . . ?
C23A Pd P 100.25(6) . . ?
C23B Pd P 102.8(2) . . ?
C24B Pd Cl 133.5(2) . . ?
C25A Pd Cl 96.19(5) . . ?
C24A Pd Cl 131.40(6) . . ?
C23A Pd Cl 159.93(6) . . ?
C23B Pd Cl 158.4(2) . . ?
P Pd Cl 95.690(15) . . ?
C7 Fe C6 41.50(7) . . ?
C7 Fe C2 104.11(7) . . ?
C6 Fe C2 127.52(7) . . ?
C7 Fe C3 126.93(8) . . ?
C6 Fe C3 166.14(8) . . ?
C2 Fe C3 40.74(8) . . ?
C7 Fe C8 41.09(7) . . ?
C6 Fe C8 69.36(7) . . ?
C2 Fe C8 113.23(8) . . ?
C3 Fe C8 106.55(8) . . ?
C7 Fe C4 166.94(7) . . ?
C6 Fe C4 151.51(7) . . ?
C2 Fe C4 68.22(7) . . ?
C3 Fe C4 40.52(8) . . ?
C8 Fe C4 130.77(7) . . ?
C7 Fe C1 113.51(7) . . ?
C6 Fe C1 107.18(7) . . ?
C2 Fe C1 40.60(8) . . ?
C3 Fe C1 68.36(7) . . ?
C8 Fe C1 145.97(8) . . ?
C4 Fe C1 68.11(7) . . ?
C7 Fe C10 68.98(7) . . ?
C6 Fe C10 41.10(6) . . ?
C2 Fe C10 168.20(7) . . ?
C3 Fe C10 151.03(7) . . ?
C8 Fe C10 68.34(8) . . ?
C4 Fe C10 120.34(7) . . ?
C1 Fe C10 132.13(7) . . ?
C7 Fe C5 148.32(7) . . ?
C6 Fe C5 117.96(7) . . ?
C2 Fe C5 67.84(7) . . ?
C3 Fe C5 67.78(7) . . ?
C8 Fe C5 170.59(7) . . ?
C4 Fe C5 40.15(7) . . ?
C1 Fe C5 40.36(7) . . ?
C10 Fe C5 112.67(7) . . ?
C7 Fe C9 68.57(7) . . ?
C6 Fe C9 68.91(7) . . ?
C2 Fe C9 147.29(8) . . ?
C3 Fe C9 117.10(8) . . ?
C8 Fe C9 40.26(8) . . ?
C4 Fe C9 111.75(7) . . ?
C1 Fe C9 172.02(8) . . ?
C10 Fe C9 40.50(7) . . ?
C5 Fe C9 134.54(8) . . ?
C6 P C11 102.46(8) . . ?
C6 P C17 104.85(7) . . ?
C11 P C17 105.10(7) . . ?
C6 P Pd 114.92(5) . . ?
C11 P Pd 115.39(5) . . ?
C17 P Pd 112.87(6) . . ?
C5 C1 C2 107.24(15) . . ?
C5 C1 C23A 119.30(18) . . ?
C2 C1 C23A 133.23(19) . . ?
C5 C1 C23B 152.5(4) . . ?
C2 C1 C23B 100.2(4) . . ?
C5 C1 Fe 69.92(10) . . ?
C2 C1 Fe 69.03(10) . . ?
C23A C1 Fe 130.13(13) . . ?
C23B C1 Fe 119.9(3) . . ?
C3 C2 C1 108.25(16) . . ?
C3 C2 Fe 69.74(10) . . ?
C1 C2 Fe 70.37(10) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.6 . . ?
C4 C3 C2 107.82(16) . . ?
C4 C3 Fe 70.01(10) . . ?
C2 C3 Fe 69.53(10) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 108.00(16) . . ?
C5 C4 Fe 70.32(10) . . ?
C3 C4 Fe 69.47(10) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe C4 H4 125.8 . . ?
C4 C5 C1 108.67(16) . . ?
C4 C5 Fe 69.53(10) . . ?
C1 C5 Fe 69.73(10) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.7 . . ?
C7 C6 C10 106.91(15) . . ?
C7 C6 P 123.95(12) . . ?
C10 C6 P 129.13(13) . . ?
C7 C6 Fe 68.59(9) . . ?
C10 C6 Fe 70.32(9) . . ?
P C6 Fe 126.83(9) . . ?
C8 C7 C6 108.41(15) . . ?
C8 C7 Fe 70.46(10) . . ?
C6 C7 Fe 69.91(9) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 125.4 . . ?
C9 C8 C7 108.14(16) . . ?
C9 C8 Fe 70.61(11) . . ?
C7 C8 Fe 68.45(10) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.40(16) . . ?
C8 C9 Fe 69.12(10) . . ?
C10 C9 Fe 69.54(10) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 127.1 . . ?
C9 C10 C6 108.15(16) . . ?
C9 C10 Fe 69.96(10) . . ?
C6 C10 Fe 68.58(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 127.1 . . ?
C16 C11 C12 110.37(14) . . ?
C16 C11 P 113.27(11) . . ?
C12 C11 P 110.36(11) . . ?
C16 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
P C11 H11 107.5 . . ?
C13 C12 C11 111.70(14) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 111.29(14) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.46(15) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.63(15) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.43(14) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 110.12(14) . . ?
C18 C17 P 110.37(11) . . ?
C22 C17 P 110.78(11) . . ?
C18 C17 H17 108.5 . . ?
C22 C17 H17 108.5 . . ?
P C17 H17 108.5 . . ?
C19 C18 C17 111.64(14) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.76(14) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.63(15) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.41(14) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.73(14) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C24A C23A C1 120.9(2) . . ?
C24A C23A Pd 70.59(12) . . ?
C1 C23A Pd 126.68(14) . . ?
C24A C23A H23A 119.5 . . ?
C1 C23A H23A 119.5 . . ?
Pd C23A H23A 74.4 . . ?
C25A C24A C23A 117.2(2) . . ?
C25A C24A Pd 70.83(11) . . ?
C23A C24A Pd 71.49(12) . . ?
C25A C24A H24A 121.4 . . ?
C23A C24A H24A 121.4 . . ?
Pd C24A H24A 128.3 . . ?
C24B C23B C1 114.8(8) . . ?
C24B C23B Pd 69.2(5) . . ?
C1 C23B Pd 122.9(5) . . ?
C24B C23B H23B 122.6 . . ?
C1 C23B H23B 122.6 . . ?
Pd C23B H23B 79.9 . . ?
C23B C24B C25A 112.5(8) . . ?
C23B C24B Pd 73.9(5) . . ?
C25A C24B Pd 70.1(3) . . ?
C23B C24B H24B 123.8 . . ?
C25A C24B H24B 123.8 . . ?
Pd C24B H24B 123.7 . . ?
C24A C25A Pd 71.27(11) . . ?
C24B C25A Pd 69.2(3) . . ?
C24A C25A H25A 120.0 . . ?
Pd C25A H25A 72.8 . . ?
C24A C25A H25B 120.0 . . ?
Pd C25A H25B 128.1 . . ?
H25A C25A H25B 120.0 . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.057




#===END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
