# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mf20bis
_database_code_depnum_ccdc_archive 'CCDC 2288861'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C14 H27 Cl P2 Pd S'
_chemical_formula_sum            'C14 H27 Cl P2 Pd S'
_chemical_formula_weight         431.20

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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                   16.2283(9)
_cell_length_b                   10.6693(5)
_cell_length_c                   11.2552(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.130(2)
_cell_angle_gamma                90
_cell_volume                     1918.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.369
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.80
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            20426
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4388
_reflns_number_gt                4313
_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 vV6.2.14'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0176P)²+1.2359P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4388
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Pd1 Pd 0.28262(2) 0.63446(2) 0.58985(2) 0.01275(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27446(2) 0.85408(3) 0.54642(3) 0.02143(8) Uani 1 1 d . . . . .
P1 P 0.40346(2) 0.66189(3) 0.72905(3) 0.01578(7) Uani 1 1 d . . . . .
P2 P 0.16050(2) 0.60517(3) 0.45387(3) 0.01624(7) Uani 1 1 d . . . . .
S1 S 0.10852(3) 0.39702(5) 0.76015(4) 0.03536(10) Uani 1 1 d . . . . .
C1 C 0.29504(8) 0.44780(12) 0.60828(12) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.26272(9) 0.37587(12) 0.69356(12) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.27186(9) 0.24562(13) 0.69394(13) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.249377 0.197376 0.751597 0.025 Uiso 1 1 calc R U . . .
C4 C 0.31299(10) 0.18498(13) 0.61217(14) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.318123 0.096278 0.613114 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34653(9) 0.25625(13) 0.52888(13) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.375674 0.216374 0.473154 0.027 Uiso 1 1 calc R U . . .
C6 C 0.33746(9) 0.38567(13) 0.52710(13) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.360513 0.433289 0.469567 0.024 Uiso 1 1 calc R U . . .
C7 C 0.21888(9) 0.43562(14) 0.78639(12) 0.0209(3) Uani 1 1 d . . . . .
H7A H 0.225559 0.527751 0.783653 0.025 Uiso 1 1 calc R U . . .
H7B H 0.245091 0.406518 0.867821 0.025 Uiso 1 1 calc R U . . .
C8 C 0.08249(13) 0.4430(2) 0.90205(19) 0.0527(6) Uani 1 1 d . . . . .
H8A H 0.112324 0.389386 0.966194 0.079 Uiso 1 1 calc R U . . .
H8B H 0.022022 0.434342 0.898879 0.079 Uiso 1 1 calc R U . . .
H8C H 0.098867 0.530565 0.918719 0.079 Uiso 1 1 calc R U . . .
C9 C 0.40896(10) 0.80514(14) 0.81688(13) 0.0259(3) Uani 1 1 d . . . . .
H9A H 0.466167 0.816797 0.860804 0.039 Uiso 1 1 calc R U . . .
H9B H 0.370331 0.799517 0.874519 0.039 Uiso 1 1 calc R U . . .
H9C H 0.393342 0.876490 0.762771 0.039 Uiso 1 1 calc R U . . .
C10 C 0.43608(10) 0.54293(15) 0.84300(14) 0.0264(3) Uani 1 1 d . . . . .
H10A H 0.491604 0.564065 0.888227 0.040 Uiso 1 1 calc R U . . .
H10B H 0.438419 0.461280 0.803854 0.040 Uiso 1 1 calc R U . . .
H10C H 0.395841 0.539257 0.898416 0.040 Uiso 1 1 calc R U . . .
C11 C 0.49179(10) 0.67467(19) 0.65095(14) 0.0301(3) Uani 1 1 d . . . . .
H11A H 0.483080 0.745673 0.594900 0.045 Uiso 1 1 calc R U . . .
H11B H 0.496866 0.597314 0.605845 0.045 Uiso 1 1 calc R U . . .
H11C H 0.543150 0.687938 0.709893 0.045 Uiso 1 1 calc R U . . .
C12 C 0.07534(10) 0.68338(17) 0.50782(15) 0.0297(3) Uani 1 1 d . . . . .
H12A H 0.024569 0.678053 0.446337 0.045 Uiso 1 1 calc R U . . .
H12B H 0.089887 0.771602 0.524201 0.045 Uiso 1 1 calc R U . . .
H12C H 0.065413 0.642869 0.582168 0.045 Uiso 1 1 calc R U . . .
C13 C 0.12112(10) 0.44827(15) 0.41816(15) 0.0284(3) Uani 1 1 d . . . . .
H13A H 0.113224 0.405655 0.492479 0.043 Uiso 1 1 calc R U . . .
H13B H 0.161377 0.401287 0.380077 0.043 Uiso 1 1 calc R U . . .
H13C H 0.067446 0.452981 0.362623 0.043 Uiso 1 1 calc R U . . .
C14 C 0.15951(11) 0.67389(19) 0.30658(14) 0.0349(4) Uani 1 1 d . . . . .
H14A H 0.102956 0.668327 0.258920 0.052 Uiso 1 1 calc R U . . .
H14B H 0.198694 0.628484 0.265174 0.052 Uiso 1 1 calc R U . . .
H14C H 0.176349 0.762049 0.315900 0.052 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 C1 2.0088(13) . ?
Pd1 P2 2.3024(4) . ?
Pd1 P1 2.3032(4) . ?
Pd1 Cl1 2.3925(3) . ?
P1 C11 1.8137(16) . ?
P1 C9 1.8138(15) . ?
P1 C10 1.8158(15) . ?
P2 C12 1.8084(16) . ?
P2 C14 1.8101(16) . ?
P2 C13 1.8116(16) . ?
S1 C8 1.7910(18) . ?
S1 C7 1.8106(15) . ?
C1 C2 1.4009(18) . ?
C1 C6 1.4033(18) . ?
C2 C3 1.3975(19) . ?
C2 C7 1.5052(19) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3884(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 Pd1 P2 89.60(4) . . ?
C1 Pd1 P1 89.87(4) . . ?
P2 Pd1 P1 178.777(12) . . ?
C1 Pd1 Cl1 173.22(4) . . ?
P2 Pd1 Cl1 89.249(13) . . ?
P1 Pd1 Cl1 91.402(13) . . ?
C11 P1 C9 103.50(8) . . ?
C11 P1 C10 103.75(8) . . ?
C9 P1 C10 102.93(7) . . ?
C11 P1 Pd1 109.32(5) . . ?
C9 P1 Pd1 115.61(5) . . ?
C10 P1 Pd1 119.95(5) . . ?
C12 P2 C14 103.68(9) . . ?
C12 P2 C13 103.90(8) . . ?
C14 P2 C13 103.01(8) . . ?
C12 P2 Pd1 109.48(5) . . ?
C14 P2 Pd1 114.94(6) . . ?
C13 P2 Pd1 120.11(6) . . ?
C8 S1 C7 100.01(8) . . ?
C2 C1 C6 118.23(12) . . ?
C2 C1 Pd1 124.82(10) . . ?
C6 C1 Pd1 116.92(10) . . ?
C3 C2 C1 119.63(13) . . ?
C3 C2 C7 118.81(13) . . ?
C1 C2 C7 121.55(12) . . ?
C4 C3 C2 121.64(13) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.89(13) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.04(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.55(13) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C2 C7 S1 111.41(10) . . ?
C2 C7 H7A 109.3 . . ?
S1 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
S1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_mf15
_database_code_depnum_ccdc_archive 'CCDC 2288864'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C37 H33 Cl Fe N P Pd S'
_chemical_formula_sum            'C37 H33 Cl Fe N P Pd S'
_chemical_formula_weight         752.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   21.1827(13)
_cell_length_b                   15.1442(9)
_cell_length_c                   10.0918(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.060(2)
_cell_angle_gamma                90
_cell_volume                     3165.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9349
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.02

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.255
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.82
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            118331
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         30.060
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9256
_reflns_number_gt                8826
_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 vV6.2.10'
_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-2017/1 (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+2.5766P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00455(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9256
_refine_ls_number_parameters     398
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.109
_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 0.78016(2) 0.58834(2) 0.61394(2) 0.01157(3) Uani 1 1 d . . . . .
P1 P 0.67517(2) 0.54173(2) 0.55280(3) 0.01166(6) Uani 1 1 d . . . . .
Cl1 Cl 0.75519(2) 0.73156(2) 0.51262(4) 0.02363(7) Uani 1 1 d . . . . .
Fe1 Fe 0.87045(2) 0.33566(2) 0.42523(2) 0.01279(4) Uani 1 1 d . . . . .
N1 N 0.82410(5) 0.40183(7) 0.68347(10) 0.01373(18) Uani 1 1 d . . . . .
C1 C 0.81104(5) 0.47925(8) 0.71821(12) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.83156(6) 0.50345(8) 0.86453(12) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.89228(6) 0.54326(9) 0.90678(13) 0.0190(2) Uani 1 1 d . . . . .
C4 C 0.91283(8) 0.56853(10) 1.04195(15) 0.0281(3) Uani 1 1 d . . . . .
H4 H 0.954108 0.594826 1.071271 0.034 Uiso 1 1 calc R U . . .
C5 C 0.87324(9) 0.55541(10) 1.13357(15) 0.0310(3) Uani 1 1 d . . . . .
H5 H 0.887573 0.572348 1.225587 0.037 Uiso 1 1 calc R U . . .
C6 C 0.81292(8) 0.51769(10) 1.09127(14) 0.0277(3) Uani 1 1 d . . . . .
H6 H 0.785639 0.509918 1.154069 0.033 Uiso 1 1 calc R U . . .
C7 C 0.79187(7) 0.49099(9) 0.95693(13) 0.0199(2) Uani 1 1 d . . . . .
H7 H 0.750632 0.464421 0.928619 0.024 Uiso 1 1 calc R U . . .
C8 C 0.93148(6) 0.56197(11) 0.80258(15) 0.0252(3) Uani 1 1 d . . . . .
H8A H 0.939200 0.506391 0.756813 0.030 Uiso 1 1 calc R U . A 1
H8B H 0.973846 0.586811 0.847050 0.030 Uiso 1 1 calc R U . A 1
S1 S 0.88851(7) 0.64085(18) 0.6770(3) 0.0215(3) Uani 0.742(11) 1 d . . P B 1
C9 C 0.87955(19) 0.7336(2) 0.7851(4) 0.0331(8) Uani 0.742(11) 1 d . U P B 1
H9A H 0.858585 0.713817 0.857735 0.050 Uiso 0.742(11) 1 calc R U P B 1
H9B H 0.853047 0.779299 0.731365 0.050 Uiso 0.742(11) 1 calc R U P B 1
H9C H 0.922196 0.757963 0.824734 0.050 Uiso 0.742(11) 1 calc R U P B 1
S1D S 0.8904(2) 0.6249(3) 0.6561(5) 0.0215(3) Uani 0.258(11) 1 d . . P B 2
C9D C 0.8937(5) 0.7261(7) 0.7481(12) 0.0331(8) Uani 0.258(11) 1 d . U P B 2
H9D1 H 0.878727 0.716040 0.832338 0.050 Uiso 0.258(11) 1 calc R U P B 2
H9D2 H 0.865982 0.769980 0.692919 0.050 Uiso 0.258(11) 1 calc R U P B 2
H9D3 H 0.938291 0.747749 0.769389 0.050 Uiso 0.258(11) 1 calc R U P B 2
C11 C 0.80904(5) 0.37100(8) 0.54939(12) 0.0132(2) Uani 1 1 d . . . . .
C12 C 0.79345(6) 0.41748(8) 0.42262(12) 0.0146(2) Uani 1 1 d . . . . .
H12 H 0.793343 0.479721 0.410806 0.017 Uiso 1 1 calc R U . . .
C13 C 0.77815(6) 0.35297(9) 0.31771(13) 0.0168(2) Uani 1 1 d . . . . .
H13 H 0.765393 0.365115 0.223553 0.020 Uiso 1 1 calc R U . . .
C14 C 0.78518(6) 0.26724(9) 0.37761(13) 0.0174(2) Uani 1 1 d . . . . .
H14 H 0.777927 0.212631 0.330556 0.021 Uiso 1 1 calc R U . . .
C15 C 0.80499(6) 0.27804(8) 0.52040(13) 0.0155(2) Uani 1 1 d . . . . .
H15 H 0.813982 0.231820 0.585246 0.019 Uiso 1 1 calc R U . . .
C16 C 0.96419(6) 0.35631(9) 0.52369(14) 0.0204(2) Uani 1 1 d . . . . .
H16 H 0.978440 0.375602 0.614600 0.024 Uiso 1 1 calc R U . . .
C17 C 0.94816(6) 0.41161(9) 0.40724(14) 0.0196(2) Uani 1 1 d . . . . .
H17 H 0.949847 0.474292 0.406845 0.024 Uiso 1 1 calc R U . . .
C18 C 0.92912(6) 0.35625(9) 0.29129(14) 0.0195(2) Uani 1 1 d . . . . .
H18 H 0.915817 0.375655 0.200198 0.023 Uiso 1 1 calc R U . . .
C19 C 0.93355(6) 0.26682(9) 0.33604(14) 0.0199(2) Uani 1 1 d . . . . .
H19 H 0.923889 0.216088 0.280108 0.024 Uiso 1 1 calc R U . . .
C20 C 0.95504(6) 0.26697(9) 0.47961(14) 0.0209(2) Uani 1 1 d . . . . .
H20 H 0.962067 0.216253 0.536169 0.025 Uiso 1 1 calc R U . . .
C31 C 0.62304(6) 0.62087(8) 0.61311(12) 0.0137(2) Uani 1 1 d . . . . .
C32 C 0.64664(6) 0.66223(9) 0.73755(14) 0.0182(2) Uani 1 1 d . . . . .
H32 H 0.690094 0.652893 0.783255 0.022 Uiso 1 1 calc R U . . .
C33 C 0.60678(6) 0.71699(9) 0.79472(15) 0.0216(3) Uani 1 1 d . . . . .
H33 H 0.622488 0.743438 0.880651 0.026 Uiso 1 1 calc R U . . .
C34 C 0.54385(7) 0.73279(10) 0.72542(16) 0.0241(3) Uani 1 1 d . . . . .
H34 H 0.516669 0.770528 0.763924 0.029 Uiso 1 1 calc R U . . .
C35 C 0.52049(6) 0.69374(10) 0.60024(15) 0.0231(3) Uani 1 1 d . . . . .
H35 H 0.477777 0.705882 0.552457 0.028 Uiso 1 1 calc R U . . .
C36 C 0.55968(6) 0.63673(9) 0.54469(13) 0.0177(2) Uani 1 1 d . . . . .
H36 H 0.543278 0.608687 0.460310 0.021 Uiso 1 1 calc R U . . .
C37 C 0.64428(6) 0.53215(8) 0.37029(12) 0.0155(2) Uani 1 1 d . . . . .
C38 C 0.59021(7) 0.48000(10) 0.31757(14) 0.0222(3) Uani 1 1 d . . . . .
H38 H 0.569417 0.447848 0.377102 0.027 Uiso 1 1 calc R U . . .
C39 C 0.56689(8) 0.47520(11) 0.17815(16) 0.0303(3) Uani 1 1 d . . . . .
H39 H 0.530687 0.438962 0.142754 0.036 Uiso 1 1 calc R U . . .
C40 C 0.59631(8) 0.52308(12) 0.09081(15) 0.0324(3) Uani 1 1 d . . . . .
H40 H 0.579981 0.519938 -0.004192 0.039 Uiso 1 1 calc R U . . .
C41 C 0.64959(8) 0.57567(11) 0.14172(15) 0.0279(3) Uani 1 1 d . . . . .
H41 H 0.669404 0.608830 0.081624 0.033 Uiso 1 1 calc R U . . .
C42 C 0.67400(7) 0.57977(9) 0.28108(13) 0.0199(2) Uani 1 1 d . . . . .
H42 H 0.710899 0.614964 0.315636 0.024 Uiso 1 1 calc R U . . .
C43 C 0.65127(6) 0.43766(8) 0.62037(12) 0.0143(2) Uani 1 1 d . . . . .
C44 C 0.62331(7) 0.43681(9) 0.73453(14) 0.0202(2) Uani 1 1 d . . . . .
H44 H 0.614304 0.490931 0.774436 0.024 Uiso 1 1 calc R U . . .
C45 C 0.60866(7) 0.35696(10) 0.78983(15) 0.0245(3) Uani 1 1 d . . . . .
H45 H 0.589638 0.356963 0.867143 0.029 Uiso 1 1 calc R U . . .
C46 C 0.62166(7) 0.27764(9) 0.73275(15) 0.0225(3) Uani 1 1 d . . . . .
H46 H 0.611935 0.223326 0.771154 0.027 Uiso 1 1 calc R U . . .
C47 C 0.64901(6) 0.27787(9) 0.61899(14) 0.0197(2) Uani 1 1 d . . . . .
H47 H 0.657804 0.223530 0.579419 0.024 Uiso 1 1 calc R U . . .
C48 C 0.66358(6) 0.35716(8) 0.56279(13) 0.0160(2) Uani 1 1 d . . . . .
H48 H 0.682033 0.356655 0.484711 0.019 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 C1 1.9942(12) . ?
Pd1 P1 2.2917(3) . ?
Pd1 S1D 2.350(5) . ?
Pd1 S1 2.3862(16) . ?
Pd1 Cl1 2.4092(3) . ?
P1 C31 1.8184(12) . ?
P1 C37 1.8270(12) . ?
P1 C43 1.8302(12) . ?
Fe1 C15 2.0403(12) . ?
Fe1 C18 2.0422(13) . ?
Fe1 C12 2.0443(12) . ?
Fe1 C13 2.0451(12) . ?
Fe1 C20 2.0452(13) . ?
Fe1 C19 2.0460(13) . ?
Fe1 C17 2.0470(13) . ?
Fe1 C16 2.0501(13) . ?
Fe1 C14 2.0506(12) . ?
Fe1 C11 2.0567(12) . ?
N1 C1 1.2707(15) . ?
N1 C11 1.4037(15) . ?
C1 C2 1.4951(16) . ?
C2 C7 1.3926(17) . ?
C2 C3 1.4037(17) . ?
C3 C4 1.3960(19) . ?
C3 C8 1.497(2) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.3956(19) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 S1D 1.820(5) . ?
C8 S1 1.839(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S1 C9 1.814(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S1D C9D 1.785(10) . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C11 C15 1.4367(17) . ?
C11 C12 1.4369(16) . ?
C12 C13 1.4272(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4268(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4236(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.425(2) . ?
C16 C17 1.4251(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.4274(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.4246(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.4251(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C31 C36 1.3960(16) . ?
C31 C32 1.3989(17) . ?
C32 C33 1.3918(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3907(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3941(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.4014(18) . ?
C37 C38 1.4015(18) . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.3947(19) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.3983(17) . ?
C43 C44 1.4011(17) . ?
C44 C45 1.3937(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3898(18) . ?
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
C1 Pd1 P1 94.58(3) . . ?
C1 Pd1 S1D 84.01(13) . . ?
P1 Pd1 S1D 173.12(13) . . ?
C1 Pd1 S1 86.80(6) . . ?
P1 Pd1 S1 178.47(6) . . ?
C1 Pd1 Cl1 171.32(3) . . ?
P1 Pd1 Cl1 92.772(11) . . ?
S1D Pd1 Cl1 89.22(12) . . ?
S1 Pd1 Cl1 85.80(5) . . ?
C31 P1 C37 105.97(6) . . ?
C31 P1 C43 102.02(6) . . ?
C37 P1 C43 103.80(6) . . ?
C31 P1 Pd1 109.26(4) . . ?
C37 P1 Pd1 114.76(4) . . ?
C43 P1 Pd1 119.56(4) . . ?
C15 Fe1 C18 160.77(5) . . ?
C15 Fe1 C12 69.29(5) . . ?
C18 Fe1 C12 119.55(5) . . ?
C15 Fe1 C13 68.66(5) . . ?
C18 Fe1 C13 106.01(5) . . ?
C12 Fe1 C13 40.85(5) . . ?
C15 Fe1 C20 107.44(5) . . ?
C18 Fe1 C20 68.60(6) . . ?
C12 Fe1 C20 164.53(5) . . ?
C13 Fe1 C20 153.44(6) . . ?
C15 Fe1 C19 124.04(5) . . ?
C18 Fe1 C19 40.79(5) . . ?
C12 Fe1 C19 153.64(5) . . ?
C13 Fe1 C19 118.16(5) . . ?
C20 Fe1 C19 40.77(5) . . ?
C15 Fe1 C17 156.96(5) . . ?
C18 Fe1 C17 40.86(5) . . ?
C12 Fe1 C17 108.21(5) . . ?
C13 Fe1 C17 125.33(5) . . ?
C20 Fe1 C17 68.53(6) . . ?
C19 Fe1 C17 68.65(5) . . ?
C15 Fe1 C16 121.45(5) . . ?
C18 Fe1 C16 68.65(5) . . ?
C12 Fe1 C16 127.10(5) . . ?
C13 Fe1 C16 163.60(6) . . ?
C20 Fe1 C16 40.72(6) . . ?
C19 Fe1 C16 68.62(5) . . ?
C17 Fe1 C16 40.71(5) . . ?
C15 Fe1 C14 40.73(5) . . ?
C18 Fe1 C14 123.37(5) . . ?
C12 Fe1 C14 69.01(5) . . ?
C13 Fe1 C14 40.78(5) . . ?
C20 Fe1 C14 119.04(6) . . ?
C19 Fe1 C14 105.30(5) . . ?
C17 Fe1 C14 161.52(5) . . ?
C16 Fe1 C14 155.12(6) . . ?
C15 Fe1 C11 41.06(5) . . ?
C18 Fe1 C11 155.97(5) . . ?
C12 Fe1 C11 41.02(5) . . ?
C13 Fe1 C11 68.50(5) . . ?
C20 Fe1 C11 126.81(5) . . ?
C19 Fe1 C11 162.77(5) . . ?
C17 Fe1 C11 122.04(5) . . ?
C16 Fe1 C11 109.69(5) . . ?
C14 Fe1 C11 68.65(5) . . ?
C1 N1 C11 123.66(10) . . ?
N1 C1 C2 117.62(10) . . ?
N1 C1 Pd1 133.24(9) . . ?
C2 C1 Pd1 108.28(8) . . ?
C7 C2 C3 119.85(12) . . ?
C7 C2 C1 122.45(11) . . ?
C3 C2 C1 117.65(11) . . ?
C4 C3 C2 119.57(13) . . ?
C4 C3 C8 121.95(13) . . ?
C2 C3 C8 118.39(12) . . ?
C5 C4 C3 120.26(14) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.13(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.42(14) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.75(13) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C3 C8 S1D 115.36(19) . . ?
C3 C8 S1 109.87(12) . . ?
C3 C8 H8A 109.7 . . ?
S1 C8 H8A 109.7 . . ?
C3 C8 H8B 109.7 . . ?
S1 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 S1 C8 100.80(15) . . ?
C9 S1 Pd1 101.71(11) . . ?
C8 S1 Pd1 106.10(9) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9D S1D C8 93.8(4) . . ?
C9D S1D Pd1 103.1(4) . . ?
C8 S1D Pd1 108.2(2) . . ?
S1D C9D H9D1 109.5 . . ?
S1D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
S1D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
N1 C11 C15 120.94(11) . . ?
N1 C11 C12 131.22(11) . . ?
C15 C11 C12 107.81(10) . . ?
N1 C11 Fe1 128.94(8) . . ?
C15 C11 Fe1 68.86(7) . . ?
C12 C11 Fe1 69.03(7) . . ?
C13 C12 C11 107.42(11) . . ?
C13 C12 Fe1 69.61(7) . . ?
C11 C12 Fe1 69.95(7) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 125.7 . . ?
C14 C13 C12 108.74(11) . . ?
C14 C13 Fe1 69.82(7) . . ?
C12 C13 Fe1 69.54(7) . . ?
C14 C13 H13 125.6 . . ?
C12 C13 H13 125.6 . . ?
Fe1 C13 H13 126.6 . . ?
C15 C14 C13 107.87(11) . . ?
C15 C14 Fe1 69.25(7) . . ?
C13 C14 Fe1 69.41(7) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe1 C14 H14 126.8 . . ?
C14 C15 C11 108.13(11) . . ?
C14 C15 Fe1 70.02(7) . . ?
C11 C15 Fe1 70.08(7) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Fe1 C15 H15 125.5 . . ?
C20 C16 C17 107.89(12) . . ?
C20 C16 Fe1 69.46(7) . . ?
C17 C16 Fe1 69.53(7) . . ?
C20 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Fe1 C16 H16 126.5 . . ?
C16 C17 C18 107.98(12) . . ?
C16 C17 Fe1 69.76(7) . . ?
C18 C17 Fe1 69.39(7) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe1 C17 H17 126.4 . . ?
C19 C18 C17 108.05(12) . . ?
C19 C18 Fe1 69.75(7) . . ?
C17 C18 Fe1 69.75(7) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 126.1 . . ?
C18 C19 C20 107.86(12) . . ?
C18 C19 Fe1 69.47(7) . . ?
C20 C19 Fe1 69.59(7) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 126.4 . . ?
C16 C20 C19 108.22(12) . . ?
C16 C20 Fe1 69.82(7) . . ?
C19 C20 Fe1 69.64(7) . . ?
C16 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe1 C20 H20 126.2 . . ?
C36 C31 C32 119.56(11) . . ?
C36 C31 P1 122.42(9) . . ?
C32 C31 P1 117.87(9) . . ?
C33 C32 C31 120.33(12) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.66(13) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.40(12) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.03(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 119.97(12) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 119.17(12) . . ?
C42 C37 P1 119.50(10) . . ?
C38 C37 P1 121.30(10) . . ?
C39 C38 C37 120.15(14) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.25(14) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.22(13) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.99(15) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.21(13) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 C43 C44 118.77(11) . . ?
C48 C43 P1 120.39(9) . . ?
C44 C43 P1 120.77(10) . . ?
C45 C44 C43 120.33(13) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.39(13) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.66(12) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.38(13) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.47(12) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_pv493
_database_code_depnum_ccdc_archive 'CCDC 2288870'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C20 H21 Fe N2, B F4'
_chemical_formula_sum            'C20 H21 B F4 Fe N2'
_chemical_formula_weight         432.05

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'
B B 0.0013 0.0007 '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'

_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                   36.1427(7)
_cell_length_b                   7.3110(2)
_cell_length_c                   14.5300(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7400(10)
_cell_angle_gamma                90
_cell_volume                     3759.08(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.848
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.91
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30940
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         27.497
_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             4317
_reflns_number_gt                4049
_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 vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0366P)²+6.8758P] 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         4317
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Fe1 Fe 0.30073(2) -0.09495(3) 0.65024(2) 0.01867(8) Uani 1 1 d . . . . .
N1 N 0.35160(4) 0.01853(19) 0.52008(9) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.39387(4) 0.24002(19) 0.48653(9) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.38604(4) 0.0580(2) 0.53095(10) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.42317(4) -0.0197(2) 0.57016(11) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.45092(5) 0.1128(3) 0.57028(11) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.48882(5) 0.0734(3) 0.60341(12) 0.0331(4) Uani 1 1 d . . . . .
H4 H 0.507679 0.164437 0.604850 0.040 Uiso 1 1 calc R U . . .
C5 C 0.49830(5) -0.1028(3) 0.63433(13) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.524090 -0.132244 0.657945 0.042 Uiso 1 1 calc R U . . .
C6 C 0.47094(5) -0.2380(3) 0.63165(13) 0.0313(4) Uani 1 1 d . . . . .
H6 H 0.478343 -0.358462 0.651961 0.038 Uiso 1 1 calc R U . . .
C7 C 0.43296(5) -0.1981(2) 0.59954(12) 0.0253(3) Uani 1 1 d . . . . .
H7 H 0.414162 -0.289692 0.597623 0.030 Uiso 1 1 calc R U . . .
C8 C 0.43386(5) 0.2912(3) 0.53435(12) 0.0296(4) Uani 1 1 d . . . . .
H8A H 0.447723 0.346311 0.489076 0.035 Uiso 1 1 calc R U . . .
H8B H 0.433829 0.378314 0.586497 0.035 Uiso 1 1 calc R U . . .
C9 C 0.36602(6) 0.3852(2) 0.49829(14) 0.0308(4) Uani 1 1 d . . . . .
H9A H 0.372495 0.499510 0.470032 0.046 Uiso 1 1 calc R U . . .
H9B H 0.366747 0.404588 0.565375 0.046 Uiso 1 1 calc R U . . .
H9C H 0.340573 0.346722 0.467159 0.046 Uiso 1 1 calc R U . . .
C10 C 0.39173(5) 0.2038(3) 0.38352(11) 0.0281(4) Uani 1 1 d . . . . .
H10A H 0.366021 0.165855 0.354260 0.042 Uiso 1 1 calc R U . . .
H10B H 0.409549 0.106478 0.376198 0.042 Uiso 1 1 calc R U . . .
H10C H 0.398224 0.315561 0.353079 0.042 Uiso 1 1 calc R U . . .
C11 C 0.33818(4) -0.1314(2) 0.56405(11) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.35276(4) -0.2067(2) 0.65519(11) 0.0196(3) Uani 1 1 d . . . . .
H12 H 0.375530 -0.171643 0.696527 0.024 Uiso 1 1 calc R U . . .
C13 C 0.32701(4) -0.3436(2) 0.67280(12) 0.0218(3) Uani 1 1 d . . . . .
H13 H 0.329667 -0.416602 0.727841 0.026 Uiso 1 1 calc R U . . .
C14 C 0.29649(4) -0.3517(2) 0.59313(12) 0.0224(3) Uani 1 1 d . . . . .
H14 H 0.275360 -0.431571 0.586072 0.027 Uiso 1 1 calc R U . . .
C15 C 0.30306(4) -0.2200(2) 0.52611(11) 0.0206(3) Uani 1 1 d . . . . .
H15 H 0.287068 -0.195391 0.466992 0.025 Uiso 1 1 calc R U . . .
C16 C 0.29419(5) 0.1807(2) 0.66009(14) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.306070 0.270865 0.628980 0.035 Uiso 1 1 calc R U . . .
C17 C 0.30869(6) 0.1067(2) 0.75018(14) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.331982 0.138636 0.790247 0.037 Uiso 1 1 calc R U . . .
C18 C 0.28230(6) -0.0235(3) 0.77010(14) 0.0337(4) Uani 1 1 d . . . . .
H18 H 0.284874 -0.094182 0.825919 0.040 Uiso 1 1 calc R U . . .
C19 C 0.25151(5) -0.0301(3) 0.69267(15) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.229822 -0.105827 0.687343 0.041 Uiso 1 1 calc R U . . .
C20 C 0.25870(5) 0.0964(3) 0.62420(14) 0.0315(4) Uani 1 1 d . . . . .
H20 H 0.242679 0.120396 0.565041 0.038 Uiso 1 1 calc R U . . .
B1 B 0.41525(6) 0.6790(3) 0.30325(15) 0.0314(4) Uani 1 1 d . . . . .
F1 F 0.44531(5) 0.5890(2) 0.35835(15) 0.0769(6) Uani 1 1 d . . . . .
F2 F 0.40388(7) 0.5868(3) 0.22175(12) 0.1026(8) Uani 1 1 d . . . . .
F3 F 0.38635(5) 0.6769(3) 0.35161(14) 0.0834(6) Uani 1 1 d . . . . .
F4 F 0.42491(4) 0.85632(18) 0.28527(10) 0.0460(3) 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
Fe1 C16 2.0373(17) . ?
Fe1 C12 2.0383(15) . ?
Fe1 C15 2.0391(16) . ?
Fe1 C11 2.0401(15) . ?
Fe1 C20 2.0428(17) . ?
Fe1 C14 2.0456(16) . ?
Fe1 C13 2.0463(16) . ?
Fe1 C17 2.0483(18) . ?
Fe1 C19 2.0529(17) . ?
Fe1 C18 2.0547(18) . ?
N1 C1 1.256(2) . ?
N1 C11 1.404(2) . ?
N2 C9 1.497(2) . ?
N2 C10 1.506(2) . ?
N2 C8 1.518(2) . ?
N2 C1 1.530(2) . ?
C1 C2 1.462(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.396(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.491(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.432(2) . ?
C11 C12 1.432(2) . ?
C12 C13 1.425(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.415(3) . ?
C16 C20 1.423(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
B1 F2 1.352(3) . ?
B1 F3 1.372(3) . ?
B1 F1 1.379(3) . ?
B1 F4 1.382(3) . ?

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
C16 Fe1 C12 120.89(7) . . ?
C16 Fe1 C15 122.14(7) . . ?
C12 Fe1 C15 69.36(6) . . ?
C16 Fe1 C11 105.86(7) . . ?
C12 Fe1 C11 41.11(6) . . ?
C15 Fe1 C11 41.09(6) . . ?
C16 Fe1 C20 40.82(8) . . ?
C12 Fe1 C20 157.97(7) . . ?
C15 Fe1 C20 107.84(7) . . ?
C11 Fe1 C20 122.49(7) . . ?
C16 Fe1 C14 159.39(7) . . ?
C12 Fe1 C14 68.83(6) . . ?
C15 Fe1 C14 40.79(6) . . ?
C11 Fe1 C14 68.61(6) . . ?
C20 Fe1 C14 124.18(7) . . ?
C16 Fe1 C13 157.53(7) . . ?
C12 Fe1 C13 40.83(6) . . ?
C15 Fe1 C13 69.02(6) . . ?
C11 Fe1 C13 68.77(6) . . ?
C20 Fe1 C13 160.28(7) . . ?
C14 Fe1 C13 40.87(6) . . ?
C16 Fe1 C17 40.52(8) . . ?
C12 Fe1 C17 105.54(7) . . ?
C15 Fe1 C17 157.62(7) . . ?
C11 Fe1 C17 120.94(7) . . ?
C20 Fe1 C17 68.31(8) . . ?
C14 Fe1 C17 159.44(7) . . ?
C13 Fe1 C17 122.15(7) . . ?
C16 Fe1 C19 68.32(7) . . ?
C12 Fe1 C19 158.67(8) . . ?
C15 Fe1 C19 124.30(7) . . ?
C11 Fe1 C19 159.75(8) . . ?
C20 Fe1 C19 40.58(8) . . ?
C14 Fe1 C19 109.62(7) . . ?
C13 Fe1 C19 124.01(7) . . ?
C17 Fe1 C19 68.05(8) . . ?
C16 Fe1 C18 68.09(7) . . ?
C12 Fe1 C18 121.86(7) . . ?
C15 Fe1 C18 160.49(8) . . ?
C11 Fe1 C18 157.46(8) . . ?
C20 Fe1 C18 68.03(8) . . ?
C14 Fe1 C18 124.51(7) . . ?
C13 Fe1 C18 108.06(7) . . ?
C17 Fe1 C18 40.46(8) . . ?
C19 Fe1 C18 40.24(8) . . ?
C1 N1 C11 123.20(14) . . ?
C9 N2 C10 109.77(14) . . ?
C9 N2 C8 111.90(14) . . ?
C10 N2 C8 110.48(13) . . ?
C9 N2 C1 112.48(12) . . ?
C10 N2 C1 106.84(12) . . ?
C8 N2 C1 105.19(13) . . ?
N1 C1 C2 140.12(16) . . ?
N1 C1 N2 114.23(14) . . ?
C2 C1 N2 105.57(13) . . ?
C3 C2 C7 120.78(15) . . ?
C3 C2 C1 109.48(15) . . ?
C7 C2 C1 129.63(15) . . ?
C4 C3 C2 121.03(18) . . ?
C4 C3 C8 127.76(16) . . ?
C2 C3 C8 111.18(15) . . ?
C5 C4 C3 117.91(17) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.57(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 120.57(19) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 118.08(16) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
C3 C8 N2 103.42(13) . . ?
C3 C8 H8A 111.1 . . ?
N2 C8 H8A 111.1 . . ?
C3 C8 H8B 111.1 . . ?
N2 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C15 122.64(14) . . ?
N1 C11 C12 128.65(14) . . ?
C15 C11 C12 108.23(14) . . ?
N1 C11 Fe1 120.74(11) . . ?
C15 C11 Fe1 69.42(9) . . ?
C12 C11 Fe1 69.38(8) . . ?
C13 C12 C11 107.76(13) . . ?
C13 C12 Fe1 69.89(9) . . ?
C11 C12 Fe1 69.51(8) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C14 107.98(14) . . ?
C12 C13 Fe1 69.28(9) . . ?
C14 C13 Fe1 69.54(9) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 126.7 . . ?
C15 C14 C13 108.50(14) . . ?
C15 C14 Fe1 69.36(9) . . ?
C13 C14 Fe1 69.59(9) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.9 . . ?
C14 C15 C11 107.52(14) . . ?
C14 C15 Fe1 69.85(9) . . ?
C11 C15 Fe1 69.49(9) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 126.0 . . ?
C17 C16 C20 108.07(16) . . ?
C17 C16 Fe1 70.16(10) . . ?
C20 C16 Fe1 69.80(10) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Fe1 C16 H16 125.7 . . ?
C16 C17 C18 107.90(17) . . ?
C16 C17 Fe1 69.32(10) . . ?
C18 C17 Fe1 70.01(10) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C17 108.27(17) . . ?
C19 C18 Fe1 69.81(10) . . ?
C17 C18 Fe1 69.53(10) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe1 C18 H18 126.4 . . ?
C18 C19 C20 108.00(17) . . ?
C18 C19 Fe1 69.95(10) . . ?
C20 C19 Fe1 69.33(10) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe1 C19 H19 126.3 . . ?
C19 C20 C16 107.75(17) . . ?
C19 C20 Fe1 70.09(10) . . ?
C16 C20 Fe1 69.38(10) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe1 C20 H20 126.0 . . ?
F2 B1 F3 108.4(2) . . ?
F2 B1 F1 109.5(2) . . ?
F3 B1 F1 106.82(18) . . ?
F2 B1 F4 110.23(18) . . ?
F3 B1 F4 110.81(19) . . ?
F1 B1 F4 110.98(17) . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_mf22
_database_code_depnum_ccdc_archive 'CCDC 2288868'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C38 H36 Cl Fe N P Pd S, B F4'
_chemical_formula_sum            'C38 H36 B Cl F4 Fe N P Pd S'
_chemical_formula_weight         854.22

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'
S S 0.1246 0.1234 '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                   18.3903(7)
_cell_length_b                   17.3243(9)
_cell_length_c                   21.8453(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6959.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.34

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.98
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            55408
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7985
_reflns_number_gt                5675
_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 vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0574P)²+9.1250P] 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         7985
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Pd1 Pd 0.35333(2) 0.25156(2) 0.31031(2) 0.02068(9) Uani 1 1 d . . . . .
Fe1 Fe 0.15037(3) 0.38273(3) 0.41180(3) 0.02555(13) Uani 1 1 d . . . . .
Cl1 Cl 0.36316(5) 0.11612(5) 0.30674(5) 0.0310(2) Uani 1 1 d . . . . .
P1 P 0.31093(5) 0.25581(5) 0.21127(4) 0.02245(19) Uani 1 1 d . . . . .
S1 S 0.41664(5) 0.24677(5) 0.40445(4) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.29112(15) 0.40471(16) 0.33525(14) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.34848(17) 0.3645(2) 0.32127(16) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.42009(17) 0.40267(19) 0.31963(17) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.46882(19) 0.3889(2) 0.36743(18) 0.0281(8) Uani 1 1 d . . . . .
C4 C 0.53823(19) 0.4197(2) 0.3642(2) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.572010 0.410295 0.396200 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5586(2) 0.4644(2) 0.3142(2) 0.0333(9) Uani 1 1 d . . . . .
H5 H 0.606449 0.484807 0.312045 0.040 Uiso 1 1 calc R U . . .
C6 C 0.51006(19) 0.4792(2) 0.26802(19) 0.0310(8) Uani 1 1 d . . . . .
H6 H 0.524090 0.510761 0.234497 0.037 Uiso 1 1 calc R U . . .
C7 C 0.44036(19) 0.4480(2) 0.27007(17) 0.0267(8) Uani 1 1 d . . . . .
H7 H 0.406913 0.457715 0.237832 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4438(2) 0.3456(2) 0.42336(18) 0.0314(8) Uani 1 1 d . . . . .
H8A H 0.402117 0.373040 0.442021 0.038 Uiso 1 1 calc R U . . .
H8B H 0.483663 0.344192 0.453804 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3539(2) 0.2258(3) 0.4655(2) 0.0433(10) Uani 1 1 d . . . . .
H9A H 0.380669 0.220218 0.503999 0.065 Uiso 1 1 calc R U . . .
H9B H 0.328009 0.177678 0.456426 0.065 Uiso 1 1 calc R U . . .
H9C H 0.318769 0.268101 0.469226 0.065 Uiso 1 1 calc R U . . .
C11 C 0.21998(17) 0.3718(2) 0.34017(16) 0.0225(7) Uani 1 1 d . . . . .
C12 C 0.15430(18) 0.4100(2) 0.32111(17) 0.0266(8) Uani 1 1 d . . . . .
H12 H 0.150527 0.460379 0.304152 0.032 Uiso 1 1 calc R U . . .
C13 C 0.09633(19) 0.3581(2) 0.33255(19) 0.0315(9) Uani 1 1 d . . . . .
H13 H 0.046443 0.367436 0.324053 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1253(2) 0.2899(2) 0.35878(19) 0.0320(9) Uani 1 1 d . . . . .
H14 H 0.097801 0.246013 0.370925 0.038 Uiso 1 1 calc R U . . .
C15 C 0.20177(19) 0.2976(2) 0.36399(18) 0.0277(8) Uani 1 1 d . . . . .
H15 H 0.234571 0.260489 0.380218 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2003(3) 0.4380(4) 0.4821(2) 0.0583(14) Uani 1 1 d . . . . .
H16 H 0.249563 0.454342 0.483402 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1425(3) 0.4816(3) 0.4612(3) 0.0612(15) Uani 1 1 d . . . . .
H17 H 0.145122 0.532458 0.445123 0.073 Uiso 1 1 calc R U . . .
C18 C 0.0791(3) 0.4370(4) 0.4682(2) 0.0625(16) Uani 1 1 d . . . . .
H18 H 0.031121 0.452643 0.457807 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0991(3) 0.3654(3) 0.4930(2) 0.0556(14) Uani 1 1 d . . . . .
H19 H 0.067519 0.323763 0.502713 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1749(3) 0.3671(3) 0.5008(2) 0.0485(12) Uani 1 1 d . . . . .
H20 H 0.203838 0.326093 0.516410 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2948(2) 0.4923(2) 0.3447(2) 0.0405(10) Uani 1 1 d . . . . .
H21A H 0.339654 0.505522 0.366419 0.061 Uiso 1 1 calc R U . . .
H21B H 0.252748 0.509180 0.368792 0.061 Uiso 1 1 calc R U . . .
H21C H 0.294185 0.518178 0.304769 0.061 Uiso 1 1 calc R U . . .
C31 C 0.21675(18) 0.2262(2) 0.20244(18) 0.0256(8) Uani 1 1 d . . . . .
C32 C 0.17621(19) 0.2510(2) 0.15252(18) 0.0285(8) Uani 1 1 d . . . . .
H32 H 0.196776 0.285471 0.123446 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1046(2) 0.2247(2) 0.1455(2) 0.0340(9) Uani 1 1 d . . . . .
H33 H 0.076797 0.240916 0.111212 0.041 Uiso 1 1 calc R U . . .
C34 C 0.07421(19) 0.1751(2) 0.1881(2) 0.0323(9) Uani 1 1 d . . . . .
H34 H 0.025449 0.157978 0.183540 0.039 Uiso 1 1 calc R U . . .
C35 C 0.11552(19) 0.1508(2) 0.23756(19) 0.0318(9) Uani 1 1 d . . . . .
H35 H 0.094988 0.116212 0.266513 0.038 Uiso 1 1 calc R U . . .
C36 C 0.18643(18) 0.1763(2) 0.24540(19) 0.0279(8) Uani 1 1 d . . . . .
H36 H 0.214051 0.159906 0.279755 0.034 Uiso 1 1 calc R U . . .
C37 C 0.36406(19) 0.1923(2) 0.16208(17) 0.0272(8) Uani 1 1 d . . . . .
C38 C 0.43899(19) 0.1893(2) 0.16841(19) 0.0294(8) Uani 1 1 d . . . . .
H38 H 0.462284 0.217649 0.200079 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4801(2) 0.1446(2) 0.12806(19) 0.0333(9) Uani 1 1 d . . . . .
H39 H 0.531612 0.143716 0.131560 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4463(2) 0.1015(2) 0.08305(19) 0.0352(9) Uani 1 1 d . . . . .
H40 H 0.474387 0.071314 0.055466 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3714(2) 0.1025(2) 0.07847(18) 0.0327(8) Uani 1 1 d . . . . .
H41 H 0.347974 0.071484 0.048529 0.039 Uiso 1 1 calc R U . . .
C42 C 0.3302(2) 0.1481(2) 0.11675(18) 0.0300(8) Uani 1 1 d . . . . .
H42 H 0.278842 0.149399 0.112383 0.036 Uiso 1 1 calc R U . . .
C43 C 0.31630(19) 0.3503(2) 0.17482(17) 0.0261(8) Uani 1 1 d . . . . .
C44 C 0.3723(2) 0.3690(2) 0.13376(18) 0.0325(8) Uani 1 1 d . . . . .
H44 H 0.406239 0.330736 0.121382 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3777(2) 0.4436(2) 0.11140(19) 0.0382(10) Uani 1 1 d . . . . .
H45 H 0.415702 0.456309 0.083698 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3286(2) 0.4996(3) 0.12892(19) 0.0390(10) Uani 1 1 d . . . . .
H46 H 0.333597 0.550848 0.114050 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2723(2) 0.4812(2) 0.16802(19) 0.0328(9) Uani 1 1 d . . . . .
H47 H 0.238106 0.519649 0.179469 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2656(2) 0.4071(2) 0.19055(17) 0.0287(8) Uani 1 1 d . . . . .
H48 H 0.226199 0.394659 0.216912 0.034 Uiso 1 1 calc R U . . .
B1 B 0.3471(2) 0.6179(3) 0.4816(3) 0.0416(12) Uani 1 1 d . . . . .
F1 F 0.3204(2) 0.63640(17) 0.42588(17) 0.0886(13) Uani 1 1 d . . . . .
F2 F 0.2946(2) 0.6197(3) 0.5250(3) 0.147(2) Uani 1 1 d . . . . .
F3 F 0.40084(15) 0.66816(17) 0.49798(15) 0.0645(9) Uani 1 1 d . . . . .
F4 F 0.37506(18) 0.54363(17) 0.47763(16) 0.0706(9) 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
Pd1 C1 1.973(3) . ?
Pd1 P1 2.3009(10) . ?
Pd1 Cl1 2.3547(9) . ?
Pd1 S1 2.3646(10) . ?
Fe1 C20 2.015(4) . ?
Fe1 C18 2.029(4) . ?
Fe1 C16 2.030(5) . ?
Fe1 C17 2.030(5) . ?
Fe1 C11 2.031(3) . ?
Fe1 C19 2.031(4) . ?
Fe1 C14 2.035(4) . ?
Fe1 C12 2.038(4) . ?
Fe1 C15 2.040(4) . ?
Fe1 C13 2.041(4) . ?
P1 C31 1.816(3) . ?
P1 C37 1.822(4) . ?
P1 C43 1.823(4) . ?
S1 C9 1.801(4) . ?
S1 C8 1.831(4) . ?
N1 C1 1.300(4) . ?
N1 C11 1.431(4) . ?
N1 C21 1.533(5) . ?
C1 C2 1.474(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.427(5) . ?
C11 C12 1.439(5) . ?
C12 C13 1.417(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.377(7) . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.389(5) . ?
C31 C36 1.392(5) . ?
C32 C33 1.401(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C42 1.399(5) . ?
C38 C39 1.397(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.399(5) . ?
C43 C44 1.403(5) . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F1 1.351(6) . ?
B1 F2 1.355(7) . ?
B1 F3 1.365(5) . ?
B1 F4 1.389(6) . ?

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
C1 Pd1 P1 93.84(10) . . ?
C1 Pd1 Cl1 174.62(10) . . ?
P1 Pd1 Cl1 91.53(3) . . ?
C1 Pd1 S1 87.23(10) . . ?
P1 Pd1 S1 170.30(3) . . ?
Cl1 Pd1 S1 87.48(3) . . ?
C20 Fe1 C18 67.8(2) . . ?
C20 Fe1 C16 39.8(2) . . ?
C18 Fe1 C16 67.3(2) . . ?
C20 Fe1 C17 67.4(2) . . ?
C18 Fe1 C17 40.6(2) . . ?
C16 Fe1 C17 39.8(2) . . ?
C20 Fe1 C11 126.15(17) . . ?
C18 Fe1 C11 156.6(2) . . ?
C16 Fe1 C11 110.02(17) . . ?
C17 Fe1 C11 122.25(19) . . ?
C20 Fe1 C19 40.6(2) . . ?
C18 Fe1 C19 40.5(2) . . ?
C16 Fe1 C19 67.6(2) . . ?
C17 Fe1 C19 68.1(2) . . ?
C11 Fe1 C19 162.1(2) . . ?
C20 Fe1 C14 119.6(2) . . ?
C18 Fe1 C14 124.4(2) . . ?
C16 Fe1 C14 155.0(2) . . ?
C17 Fe1 C14 162.5(2) . . ?
C11 Fe1 C14 68.33(14) . . ?
C19 Fe1 C14 105.95(19) . . ?
C20 Fe1 C12 164.06(18) . . ?
C18 Fe1 C12 120.33(19) . . ?
C16 Fe1 C12 127.6(2) . . ?
C17 Fe1 C12 108.9(2) . . ?
C11 Fe1 C12 41.44(13) . . ?
C19 Fe1 C12 154.14(18) . . ?
C14 Fe1 C12 68.80(16) . . ?
C20 Fe1 C15 107.04(18) . . ?
C18 Fe1 C15 160.9(2) . . ?
C16 Fe1 C15 121.28(19) . . ?
C17 Fe1 C15 156.3(2) . . ?
C11 Fe1 C15 41.04(14) . . ?
C19 Fe1 C15 123.7(2) . . ?
C14 Fe1 C15 40.72(14) . . ?
C12 Fe1 C15 69.74(15) . . ?
C20 Fe1 C13 154.09(19) . . ?
C18 Fe1 C13 107.28(19) . . ?
C16 Fe1 C13 163.9(2) . . ?
C17 Fe1 C13 126.4(2) . . ?
C11 Fe1 C13 68.52(14) . . ?
C19 Fe1 C13 118.95(18) . . ?
C14 Fe1 C13 40.68(16) . . ?
C12 Fe1 C13 40.66(14) . . ?
C15 Fe1 C13 68.90(16) . . ?
C31 P1 C37 106.17(16) . . ?
C31 P1 C43 104.97(16) . . ?
C37 P1 C43 104.80(17) . . ?
C31 P1 Pd1 114.45(13) . . ?
C37 P1 Pd1 110.71(13) . . ?
C43 P1 Pd1 114.91(12) . . ?
C9 S1 C8 101.3(2) . . ?
C9 S1 Pd1 109.60(15) . . ?
C8 S1 Pd1 107.33(13) . . ?
C1 N1 C11 123.1(3) . . ?
C1 N1 C21 121.8(3) . . ?
C11 N1 C21 115.1(3) . . ?
N1 C1 C2 119.4(3) . . ?
N1 C1 Pd1 126.6(3) . . ?
C2 C1 Pd1 113.7(2) . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C8 121.0(3) . . ?
C2 C3 C8 119.7(3) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C3 C8 S1 111.5(3) . . ?
C3 C8 H8A 109.3 . . ?
S1 C8 H8A 109.3 . . ?
C3 C8 H8B 109.3 . . ?
S1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 N1 127.0(3) . . ?
C15 C11 C12 108.9(3) . . ?
N1 C11 C12 124.2(3) . . ?
C15 C11 Fe1 69.8(2) . . ?
N1 C11 Fe1 126.7(2) . . ?
C12 C11 Fe1 69.6(2) . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 Fe1 69.8(2) . . ?
C11 C12 Fe1 69.0(2) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C12 108.6(3) . . ?
C14 C13 Fe1 69.4(2) . . ?
C12 C13 Fe1 69.5(2) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe1 C13 H13 126.9 . . ?
C13 C14 C15 109.0(3) . . ?
C13 C14 Fe1 69.9(2) . . ?
C15 C14 Fe1 69.8(2) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
Fe1 C14 H14 126.4 . . ?
C14 C15 C11 106.8(3) . . ?
C14 C15 Fe1 69.5(2) . . ?
C11 C15 Fe1 69.1(2) . . ?
C14 C15 H15 126.6 . . ?
C11 C15 H15 126.6 . . ?
Fe1 C15 H15 126.3 . . ?
C20 C16 C17 109.0(5) . . ?
C20 C16 Fe1 69.5(3) . . ?
C17 C16 Fe1 70.1(3) . . ?
C20 C16 H16 125.5 . . ?
C17 C16 H16 125.5 . . ?
Fe1 C16 H16 126.4 . . ?
C16 C17 C18 107.6(5) . . ?
C16 C17 Fe1 70.1(3) . . ?
C18 C17 Fe1 69.7(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Fe1 C17 H17 125.6 . . ?
C19 C18 C17 108.0(4) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 Fe1 69.7(3) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 126.0 . . ?
C18 C19 C20 106.8(5) . . ?
C18 C19 Fe1 69.7(3) . . ?
C20 C19 Fe1 69.1(3) . . ?
C18 C19 H19 126.6 . . ?
C20 C19 H19 126.6 . . ?
Fe1 C19 H19 126.2 . . ?
C16 C20 C19 108.6(5) . . ?
C16 C20 Fe1 70.7(3) . . ?
C19 C20 Fe1 70.3(3) . . ?
C16 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Fe1 C20 H20 124.9 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C31 C36 120.4(3) . . ?
C32 C31 P1 120.5(3) . . ?
C36 C31 P1 119.0(3) . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 P1 119.8(3) . . ?
C42 C37 P1 120.7(3) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 118.9(3) . . ?
C48 C43 P1 119.2(3) . . ?
C44 C43 P1 121.7(3) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
F1 B1 F2 111.5(5) . . ?
F1 B1 F3 110.4(4) . . ?
F2 B1 F3 108.5(5) . . ?
F1 B1 F4 107.4(5) . . ?
F2 B1 F4 109.2(5) . . ?
F3 B1 F4 109.8(4) . . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_mf11
_database_code_depnum_ccdc_archive 'CCDC 2288862'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C38 H36 Cl Fe N2 P Pd'
_chemical_formula_sum            'C38 H36 Cl Fe N2 P Pd'
_chemical_formula_weight         749.36

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/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                   21.4864(7)
_cell_length_b                   15.0931(5)
_cell_length_c                   10.2377(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.3770(10)
_cell_angle_gamma                90
_cell_volume                     3229.97(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7840
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.30

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.169
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.84
_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         '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            32457
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         27.522
_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             7429
_reflns_number_gt                5915
_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 v2019.1.0.1'
_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-2017/1 (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)+(0.0314P)²+1.3525P] 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         7429
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Pd1 Pd 0.77591(2) 0.41099(2) 0.63614(2) 0.01477(6) Uani 1 1 d . . . . .
Fe1 Fe 0.86457(2) 0.66477(2) 0.90732(4) 0.01857(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74717(3) 0.27052(4) 0.71884(8) 0.02724(16) Uani 1 1 d . . . . .
P1 P 0.67341(3) 0.45818(4) 0.60473(7) 0.01541(14) Uani 1 1 d . . . . .
N1 N 0.81897(10) 0.59822(13) 0.6095(2) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.87452(10) 0.36287(14) 0.6588(2) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.80621(11) 0.52080(16) 0.5637(3) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.82908(13) 0.49518(17) 0.4408(3) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.88696(14) 0.44878(18) 0.4634(3) 0.0271(7) Uani 1 1 d . . . . .
C4 C 0.91161(17) 0.42364(19) 0.3548(4) 0.0390(9) Uani 1 1 d . . . . .
H4 H 0.951674 0.394072 0.369865 0.047 Uiso 1 1 calc R U . . .
C5 C 0.87855(19) 0.4412(2) 0.2267(4) 0.0447(10) Uani 1 1 d . . . . .
H5 H 0.895389 0.423268 0.152823 0.054 Uiso 1 1 calc R U . . .
C6 C 0.82072(19) 0.4851(2) 0.2044(3) 0.0411(9) Uani 1 1 d . . . . .
H6 H 0.797637 0.496262 0.115009 0.049 Uiso 1 1 calc R U . . .
C7 C 0.79581(15) 0.51303(18) 0.3112(3) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.756317 0.544107 0.295160 0.035 Uiso 1 1 calc R U . . .
C8 C 0.91736(13) 0.42440(19) 0.6055(3) 0.0296(7) Uani 1 1 d . . . . .
H8A H 0.925126 0.478563 0.661421 0.036 Uiso 1 1 calc R U . . .
H8B H 0.959063 0.395332 0.609492 0.036 Uiso 1 1 calc R U . . .
C9 C 0.87111(14) 0.27786(18) 0.5856(3) 0.0330(7) Uani 1 1 d . . . . .
H9A H 0.914432 0.254811 0.593164 0.049 Uiso 1 1 calc R U . . .
H9B H 0.850473 0.287322 0.490809 0.049 Uiso 1 1 calc R U . . .
H9C H 0.846154 0.235124 0.624489 0.049 Uiso 1 1 calc R U . . .
C10 C 0.90209(14) 0.3479(2) 0.8030(3) 0.0365(8) Uani 1 1 d . . . . .
H10A H 0.874316 0.307844 0.839134 0.055 Uiso 1 1 calc R U . . .
H10B H 0.905591 0.404596 0.850883 0.055 Uiso 1 1 calc R U . . .
H10C H 0.944655 0.321378 0.814884 0.055 Uiso 1 1 calc R U . . .
C11 C 0.80362(11) 0.62892(17) 0.7283(3) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.78897(12) 0.58164(17) 0.8390(3) 0.0191(5) Uani 1 1 d . . . . .
H12 H 0.789613 0.519175 0.850695 0.023 Uiso 1 1 calc R U . . .
C13 C 0.77325(12) 0.64597(17) 0.9282(3) 0.0203(6) Uani 1 1 d . . . . .
H13 H 0.760496 0.633517 1.009142 0.024 Uiso 1 1 calc R U . . .
C14 C 0.77983(12) 0.73185(17) 0.8759(3) 0.0217(6) Uani 1 1 d . . . . .
H14 H 0.772458 0.786528 0.915740 0.026 Uiso 1 1 calc R U . . .
C15 C 0.79928(12) 0.72132(17) 0.7542(3) 0.0206(6) Uani 1 1 d . . . . .
H15 H 0.808026 0.767985 0.698766 0.025 Uiso 1 1 calc R U . . .
C16 C 0.95739(13) 0.6430(2) 0.8997(3) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.971813 0.621231 0.824800 0.039 Uiso 1 1 calc R U . . .
C17 C 0.94182(13) 0.59124(19) 1.0019(3) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.943670 0.528445 1.007843 0.034 Uiso 1 1 calc R U . . .
C18 C 0.92291(13) 0.64915(19) 1.0944(3) 0.0263(6) Uani 1 1 d . . . . .
H18 H 0.910050 0.631983 1.173479 0.032 Uiso 1 1 calc R U . . .
C19 C 0.92648(13) 0.73689(19) 1.0487(3) 0.0284(7) Uani 1 1 d . . . . .
H19 H 0.916365 0.789084 1.091371 0.034 Uiso 1 1 calc R U . . .
C20 C 0.94785(13) 0.7331(2) 0.9279(3) 0.0321(7) Uani 1 1 d . . . . .
H20 H 0.954579 0.782410 0.875057 0.039 Uiso 1 1 calc R U . . .
C31 C 0.62108(12) 0.37834(16) 0.4993(3) 0.0175(5) Uani 1 1 d . . . . .
C32 C 0.64313(12) 0.33695(17) 0.3968(3) 0.0236(6) Uani 1 1 d . . . . .
H32 H 0.685681 0.347229 0.388633 0.028 Uiso 1 1 calc R U . . .
C33 C 0.60399(13) 0.28149(19) 0.3076(3) 0.0289(7) Uani 1 1 d . . . . .
H33 H 0.619003 0.255312 0.236225 0.035 Uiso 1 1 calc R U . . .
C34 C 0.54276(13) 0.26379(19) 0.3216(3) 0.0325(7) Uani 1 1 d . . . . .
H34 H 0.515930 0.224670 0.260801 0.039 Uiso 1 1 calc R U . . .
C35 C 0.52049(13) 0.3030(2) 0.4243(3) 0.0307(7) Uani 1 1 d . . . . .
H35 H 0.478579 0.290191 0.434469 0.037 Uiso 1 1 calc R U . . .
C36 C 0.55920(12) 0.36098(18) 0.5123(3) 0.0227(6) Uani 1 1 d . . . . .
H36 H 0.543482 0.388847 0.581422 0.027 Uiso 1 1 calc R U . . .
C37 C 0.64286(12) 0.47005(17) 0.7567(3) 0.0205(6) Uani 1 1 d . . . . .
C38 C 0.58819(13) 0.52041(18) 0.7555(3) 0.0271(6) Uani 1 1 d . . . . .
H38 H 0.566973 0.550375 0.676075 0.033 Uiso 1 1 calc R U . . .
C39 C 0.56491(16) 0.5265(2) 0.8716(3) 0.0387(8) Uani 1 1 d . . . . .
H39 H 0.528129 0.561440 0.871567 0.046 Uiso 1 1 calc R U . . .
C40 C 0.59506(17) 0.4820(2) 0.9862(3) 0.0420(9) Uani 1 1 d . . . . .
H40 H 0.578693 0.486155 1.064582 0.050 Uiso 1 1 calc R U . . .
C41 C 0.64860(16) 0.4317(2) 0.9884(3) 0.0372(8) Uani 1 1 d . . . . .
H41 H 0.668907 0.400875 1.067768 0.045 Uiso 1 1 calc R U . . .
C42 C 0.67295(14) 0.42592(18) 0.8742(3) 0.0257(6) Uani 1 1 d . . . . .
H42 H 0.710278 0.391752 0.876072 0.031 Uiso 1 1 calc R U . . .
C43 C 0.65000(12) 0.56201(16) 0.5139(3) 0.0179(5) Uani 1 1 d . . . . .
C44 C 0.66025(11) 0.64319(17) 0.5809(3) 0.0196(6) Uani 1 1 d . . . . .
H44 H 0.677157 0.644411 0.675185 0.024 Uiso 1 1 calc R U . . .
C45 C 0.64602(12) 0.72177(17) 0.5111(3) 0.0239(6) Uani 1 1 d . . . . .
H45 H 0.653586 0.776518 0.557864 0.029 Uiso 1 1 calc R U . . .
C46 C 0.62097(13) 0.72163(19) 0.3743(3) 0.0283(7) Uani 1 1 d . . . . .
H46 H 0.611034 0.775775 0.326703 0.034 Uiso 1 1 calc R U . . .
C47 C 0.61050(14) 0.6412(2) 0.3073(3) 0.0304(7) Uani 1 1 d . . . . .
H47 H 0.593314 0.640300 0.213062 0.037 Uiso 1 1 calc R U . . .
C48 C 0.62480(14) 0.56263(18) 0.3762(3) 0.0260(6) Uani 1 1 d . . . . .
H48 H 0.617317 0.508105 0.328748 0.031 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 C1 1.986(2) . ?
Pd1 N2 2.201(2) . ?
Pd1 P1 2.2657(6) . ?
Pd1 Cl1 2.4156(7) . ?
Fe1 C20 2.034(3) . ?
Fe1 C15 2.034(3) . ?
Fe1 C19 2.039(3) . ?
Fe1 C16 2.040(3) . ?
Fe1 C13 2.042(2) . ?
Fe1 C14 2.043(2) . ?
Fe1 C12 2.044(3) . ?
Fe1 C17 2.045(3) . ?
Fe1 C18 2.046(3) . ?
Fe1 C11 2.063(3) . ?
P1 C31 1.822(3) . ?
P1 C37 1.832(3) . ?
P1 C43 1.832(3) . ?
N1 C1 1.265(3) . ?
N1 C11 1.410(3) . ?
N2 C10 1.476(4) . ?
N2 C9 1.479(3) . ?
N2 C8 1.497(3) . ?
C1 C2 1.503(3) . ?
C2 C7 1.381(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.390(4) . ?
C3 C8 1.496(4) . ?
C4 C5 1.366(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.427(3) . ?
C11 C12 1.435(3) . ?
C12 C13 1.426(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.407(4) . ?
C16 C20 1.415(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C31 C36 1.391(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.396(4) . ?
C37 C38 1.397(4) . ?
C38 C39 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(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
C1 Pd1 N2 85.63(9) . . ?
C1 Pd1 P1 94.40(7) . . ?
N2 Pd1 P1 177.77(6) . . ?
C1 Pd1 Cl1 174.75(7) . . ?
N2 Pd1 Cl1 89.50(6) . . ?
P1 Pd1 Cl1 90.39(2) . . ?
C20 Fe1 C15 107.47(11) . . ?
C20 Fe1 C19 40.71(11) . . ?
C15 Fe1 C19 122.92(11) . . ?
C20 Fe1 C16 40.65(12) . . ?
C15 Fe1 C16 122.97(11) . . ?
C19 Fe1 C16 68.29(12) . . ?
C20 Fe1 C13 154.60(12) . . ?
C15 Fe1 C13 68.34(11) . . ?
C19 Fe1 C13 118.99(11) . . ?
C16 Fe1 C13 162.35(12) . . ?
C20 Fe1 C14 119.72(12) . . ?
C15 Fe1 C14 40.53(10) . . ?
C19 Fe1 C14 104.98(11) . . ?
C16 Fe1 C14 156.54(12) . . ?
C13 Fe1 C14 40.74(10) . . ?
C20 Fe1 C12 163.23(11) . . ?
C15 Fe1 C12 69.02(10) . . ?
C19 Fe1 C12 155.09(11) . . ?
C16 Fe1 C12 126.49(11) . . ?
C13 Fe1 C12 40.85(10) . . ?
C14 Fe1 C12 68.99(10) . . ?
C20 Fe1 C17 68.16(12) . . ?
C15 Fe1 C17 158.82(11) . . ?
C19 Fe1 C17 68.21(12) . . ?
C16 Fe1 C17 40.29(12) . . ?
C13 Fe1 C17 124.70(11) . . ?
C14 Fe1 C17 160.03(11) . . ?
C12 Fe1 C17 108.83(11) . . ?
C20 Fe1 C18 68.14(12) . . ?
C15 Fe1 C18 159.08(11) . . ?
C19 Fe1 C18 40.46(11) . . ?
C16 Fe1 C18 67.94(11) . . ?
C13 Fe1 C18 106.35(11) . . ?
C14 Fe1 C18 122.37(11) . . ?
C12 Fe1 C18 121.07(11) . . ?
C17 Fe1 C18 40.49(11) . . ?
C20 Fe1 C11 125.97(11) . . ?
C15 Fe1 C11 40.75(10) . . ?
C19 Fe1 C11 161.15(11) . . ?
C16 Fe1 C11 110.43(11) . . ?
C13 Fe1 C11 68.20(10) . . ?
C14 Fe1 C11 68.32(10) . . ?
C12 Fe1 C11 40.89(10) . . ?
C17 Fe1 C11 123.87(11) . . ?
C18 Fe1 C11 157.98(11) . . ?
C31 P1 C37 105.93(11) . . ?
C31 P1 C43 101.88(12) . . ?
C37 P1 C43 103.71(12) . . ?
C31 P1 Pd1 108.82(8) . . ?
C37 P1 Pd1 115.95(9) . . ?
C43 P1 Pd1 118.99(8) . . ?
C1 N1 C11 123.3(2) . . ?
C10 N2 C9 109.6(2) . . ?
C10 N2 C8 108.8(2) . . ?
C9 N2 C8 108.4(2) . . ?
C10 N2 Pd1 108.03(16) . . ?
C9 N2 Pd1 107.41(16) . . ?
C8 N2 Pd1 114.52(16) . . ?
N1 C1 C2 117.6(2) . . ?
N1 C1 Pd1 133.94(19) . . ?
C2 C1 Pd1 107.27(17) . . ?
C7 C2 C3 119.9(2) . . ?
C7 C2 C1 123.9(2) . . ?
C3 C2 C1 116.2(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C8 123.3(3) . . ?
C2 C3 C8 117.1(2) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.3(3) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C3 C8 N2 109.9(2) . . ?
C3 C8 H8A 109.7 . . ?
N2 C8 H8A 109.7 . . ?
C3 C8 H8B 109.7 . . ?
N2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C15 121.3(2) . . ?
N1 C11 C12 131.0(2) . . ?
C15 C11 C12 107.7(2) . . ?
N1 C11 Fe1 128.71(17) . . ?
C15 C11 Fe1 68.52(15) . . ?
C12 C11 Fe1 68.83(15) . . ?
C13 C12 C11 107.2(2) . . ?
C13 C12 Fe1 69.51(14) . . ?
C11 C12 Fe1 70.28(14) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 125.4 . . ?
C14 C13 C12 108.7(2) . . ?
C14 C13 Fe1 69.65(14) . . ?
C12 C13 Fe1 69.64(14) . . ?
C14 C13 H13 125.6 . . ?
C12 C13 H13 125.6 . . ?
Fe1 C13 H13 126.6 . . ?
C15 C14 C13 107.8(2) . . ?
C15 C14 Fe1 69.40(14) . . ?
C13 C14 Fe1 69.61(14) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe1 C14 H14 126.4 . . ?
C14 C15 C11 108.6(2) . . ?
C14 C15 Fe1 70.07(15) . . ?
C11 C15 Fe1 70.73(15) . . ?
C14 C15 H15 125.7 . . ?
C11 C15 H15 125.7 . . ?
Fe1 C15 H15 125.1 . . ?
C17 C16 C20 108.2(3) . . ?
C17 C16 Fe1 70.02(15) . . ?
C20 C16 Fe1 69.43(15) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Fe1 C16 H16 126.2 . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 Fe1 69.69(16) . . ?
C18 C17 Fe1 69.79(16) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe1 C17 H17 126.1 . . ?
C19 C18 C17 108.2(3) . . ?
C19 C18 Fe1 69.53(16) . . ?
C17 C18 Fe1 69.73(17) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe1 C18 H18 126.4 . . ?
C18 C19 C20 107.8(3) . . ?
C18 C19 Fe1 70.01(16) . . ?
C20 C19 Fe1 69.44(16) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 126.0 . . ?
C16 C20 C19 107.9(3) . . ?
C16 C20 Fe1 69.92(16) . . ?
C19 C20 Fe1 69.85(16) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe1 C20 H20 125.8 . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 P1 122.7(2) . . ?
C32 C31 P1 118.12(19) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 119.2(2) . . ?
C42 C37 P1 120.0(2) . . ?
C38 C37 P1 120.8(2) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C48 C43 C44 118.2(2) . . ?
C48 C43 P1 121.2(2) . . ?
C44 C43 P1 120.5(2) . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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. 
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#######################################################################

data_mf19
_database_code_depnum_ccdc_archive 'CCDC 2288863'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C23 H30 Cl Fe N2 P Pd, 0.35(H2 O)'
_chemical_formula_sum            'C23 H30.70 Cl Fe N2 O0.35 P Pd'
_chemical_formula_weight         569.60

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      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                   10.3488(5)
_cell_length_b                   13.7820(7)
_cell_length_c                   17.1619(9)
_cell_angle_alpha                101.004(2)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                96.566(2)
_cell_volume                     2369.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.80
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            46893
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10857
_reflns_number_gt                10235
_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 vV6.2.10'
_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, 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)+(0.0224P)²+1.7290P] 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         10857
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Pd1 Pd 0.49102(2) 0.19535(2) 0.27872(2) 0.01171(3) Uani 1 1 d . . . . .
Fe1 Fe 0.28187(2) 0.28417(2) 0.51992(2) 0.01414(5) Uani 1 1 d . . . . .
Cl1 Cl 0.51502(4) 0.02871(3) 0.21237(2) 0.02234(8) Uani 1 1 d . . . . .
P1 P 0.68717(4) 0.20130(3) 0.34976(2) 0.01528(8) Uani 1 1 d . . . . .
N1 N 0.45045(12) 0.37031(9) 0.40337(8) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.30069(13) 0.19192(10) 0.20730(8) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.47152(14) 0.33223(11) 0.33283(9) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.46691(16) 0.39512(11) 0.27099(9) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.35845(17) 0.37270(12) 0.21218(10) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.3507(2) 0.42732(15) 0.15174(11) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.276812 0.413222 0.112115 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4511(2) 0.50222(15) 0.14953(12) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.446632 0.538360 0.107651 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5572(2) 0.52447(14) 0.20780(12) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.624971 0.576429 0.206107 0.040 Uiso 1 1 calc R U . . .
C7 C 0.56609(18) 0.47159(12) 0.26910(11) 0.0242(3) Uani 1 1 d . . . . .
H7 H 0.639221 0.487539 0.309320 0.029 Uiso 1 1 calc R U . . .
C8 C 0.25295(16) 0.29103(13) 0.21852(10) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.221735 0.306215 0.271714 0.025 Uiso 1 1 calc R U . . .
H8B H 0.177918 0.288522 0.177519 0.025 Uiso 1 1 calc R U . . .
C9 C 0.20574(16) 0.12006(14) 0.23413(11) 0.0253(4) Uani 1 1 d . . . . .
H9A H 0.119549 0.115671 0.203625 0.038 Uiso 1 1 calc R U . . .
H9B H 0.199482 0.142757 0.291181 0.038 Uiso 1 1 calc R U . . .
H9C H 0.235391 0.054222 0.225328 0.038 Uiso 1 1 calc R U . . .
C10 C 0.30834(17) 0.15700(14) 0.12088(10) 0.0237(3) Uani 1 1 d . . . . .
H10A H 0.340031 0.091900 0.112213 0.036 Uiso 1 1 calc R U . . .
H10B H 0.368860 0.205153 0.102162 0.036 Uiso 1 1 calc R U . . .
H10C H 0.221172 0.150871 0.091123 0.036 Uiso 1 1 calc R U . . .
C11 C 0.44525(14) 0.31525(11) 0.46473(9) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.46531(15) 0.36478(12) 0.54707(9) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.485309 0.434702 0.566749 0.022 Uiso 1 1 calc R U . . .
C13 C 0.44998(15) 0.29069(14) 0.59421(10) 0.0213(3) Uani 1 1 d . . . . .
H13 H 0.458648 0.302703 0.650958 0.026 Uiso 1 1 calc R U . . .
C14 C 0.41945(16) 0.19548(13) 0.54194(10) 0.0212(3) Uani 1 1 d . . . . .
H14 H 0.404468 0.133145 0.557763 0.025 Uiso 1 1 calc R U . . .
C15 C 0.41525(15) 0.21005(12) 0.46142(9) 0.0171(3) Uani 1 1 d . . . . .
H15 H 0.396112 0.159367 0.414344 0.021 Uiso 1 1 calc R U . . .
C16 C 0.12487(18) 0.31089(19) 0.45150(13) 0.0383(5) Uani 1 1 d . . . . .
H16 H 0.126420 0.327200 0.400225 0.046 Uiso 1 1 calc R U . . .
C17 C 0.14470(19) 0.37925(15) 0.52564(16) 0.0420(6) Uani 1 1 d . . . . .
H17 H 0.161678 0.449818 0.532989 0.050 Uiso 1 1 calc R U . . .
C18 C 0.13496(18) 0.32477(18) 0.58641(12) 0.0379(5) Uani 1 1 d . . . . .
H18 H 0.144032 0.351945 0.642151 0.045 Uiso 1 1 calc R U . . .
C19 C 0.10946(17) 0.22299(16) 0.55052(13) 0.0338(4) Uani 1 1 d . . . . .
H19 H 0.098855 0.169395 0.577920 0.041 Uiso 1 1 calc R U . . .
C20 C 0.10231(17) 0.21388(16) 0.46743(12) 0.0328(4) Uani 1 1 d . . . . .
H20 H 0.085316 0.153274 0.428711 0.039 Uiso 1 1 calc R U . . .
C21 C 0.75765(17) 0.31180(14) 0.42400(11) 0.0252(4) Uani 1 1 d . . . . .
H21A H 0.844590 0.302307 0.446890 0.038 Uiso 1 1 calc R U . . .
H21B H 0.700852 0.322844 0.466509 0.038 Uiso 1 1 calc R U . . .
H21C H 0.765526 0.369814 0.398622 0.038 Uiso 1 1 calc R U . . .
C22 C 0.69638(18) 0.09988(14) 0.40290(11) 0.0262(4) Uani 1 1 d . . . . .
H22A H 0.665569 0.036178 0.365897 0.039 Uiso 1 1 calc R U . . .
H22B H 0.641212 0.108333 0.446424 0.039 Uiso 1 1 calc R U . . .
H22C H 0.787338 0.100369 0.425058 0.039 Uiso 1 1 calc R U . . .
C23 C 0.81347(16) 0.18545(13) 0.28363(10) 0.0231(3) Uani 1 1 d . . . . .
H23A H 0.894153 0.175002 0.313825 0.035 Uiso 1 1 calc R U . . .
H23B H 0.830189 0.245313 0.261179 0.035 Uiso 1 1 calc R U . . .
H23C H 0.784250 0.127471 0.240181 0.035 Uiso 1 1 calc R U . . .
Pd2 Pd 0.02258(2) 0.80690(2) 0.23463(2) 0.01216(3) Uani 1 1 d . . . . .
Fe2 Fe 0.23050(2) 0.78517(2) -0.00842(2) 0.01480(5) Uani 1 1 d . . . . .
Cl2 Cl 0.01338(4) 0.96233(3) 0.32565(3) 0.02626(9) Uani 1 1 d . . . . .
P2 P -0.17345(4) 0.82120(3) 0.17226(2) 0.01592(8) Uani 1 1 d . . . . .
N3 N 0.05084(12) 0.66549(9) 0.08414(7) 0.0136(2) Uani 1 1 d . . . . .
N4 N 0.20684(13) 0.78136(10) 0.29800(8) 0.0178(3) Uani 1 1 d . . . . .
C31 C 0.03103(14) 0.68242(11) 0.15757(9) 0.0127(3) Uani 1 1 d . . . . .
C32 C 0.02306(15) 0.59840(11) 0.20092(9) 0.0148(3) Uani 1 1 d . . . . .
C33 C 0.12630(15) 0.59956(12) 0.26024(10) 0.0183(3) Uani 1 1 d . . . . .
C34 C 0.11981(18) 0.52657(14) 0.30633(11) 0.0258(4) Uani 1 1 d . . . . .
H34 H 0.189881 0.526398 0.346275 0.031 Uiso 1 1 calc R U . . .
C35 C 0.01087(19) 0.45400(14) 0.29393(12) 0.0286(4) Uani 1 1 d . . . . .
H35 H 0.005679 0.405314 0.326339 0.034 Uiso 1 1 calc R U . . .
C36 C -0.08980(18) 0.45242(13) 0.23468(11) 0.0253(4) Uani 1 1 d . . . . .
H36 H -0.163398 0.402041 0.225961 0.030 Uiso 1 1 calc R U . . .
C37 C -0.08397(16) 0.52426(12) 0.18770(10) 0.0196(3) Uani 1 1 d . . . . .
H37 H -0.153055 0.522605 0.146653 0.024 Uiso 1 1 calc R U . . .
C38 C 0.24182(15) 0.67942(13) 0.26939(10) 0.0210(3) Uani 1 1 d . . . . .
H38A H 0.312019 0.666430 0.307879 0.025 Uiso 1 1 calc R U . . .
H38B H 0.276291 0.676603 0.217240 0.025 Uiso 1 1 calc R U . . .
C39 C 0.31269(17) 0.85652(14) 0.28561(11) 0.0265(4) Uani 1 1 d . . . . .
H39A H 0.292983 0.923550 0.307393 0.040 Uiso 1 1 calc R U . . .
H39B H 0.319243 0.849617 0.228270 0.040 Uiso 1 1 calc R U . . .
H39C H 0.395993 0.846210 0.312956 0.040 Uiso 1 1 calc R U . . .
C40 C 0.19658(18) 0.79417(15) 0.38480(10) 0.0267(4) Uani 1 1 d . . . . .
H40A H 0.280981 0.787521 0.412982 0.040 Uiso 1 1 calc R U . . .
H40B H 0.129040 0.743009 0.393926 0.040 Uiso 1 1 calc R U . . .
H40C H 0.172923 0.860458 0.404908 0.040 Uiso 1 1 calc R U . . .
C41 C 0.06495(14) 0.74222(11) 0.04060(9) 0.0145(3) Uani 1 1 d . . . . .
C42 C 0.04112(15) 0.72190(13) -0.04508(9) 0.0196(3) Uani 1 1 d . . . . .
H42 H 0.013450 0.658323 -0.078810 0.024 Uiso 1 1 calc R U . . .
C43 C 0.06631(16) 0.81401(15) -0.07054(10) 0.0251(4) Uani 1 1 d . . . . .
H43 H 0.057410 0.822594 -0.124320 0.030 Uiso 1 1 calc R U . . .
C44 C 0.10704(17) 0.89089(13) -0.00178(11) 0.0242(4) Uani 1 1 d . . . . .
H44 H 0.130021 0.959634 -0.001756 0.029 Uiso 1 1 calc R U . . .
C45 C 0.10755(15) 0.84718(12) 0.06733(10) 0.0175(3) Uani 1 1 d . . . . .
H45 H 0.131701 0.881399 0.121205 0.021 Uiso 1 1 calc R U . . .
C46 C 0.3906(4) 0.7425(3) 0.0503(3) 0.0243(3) Uani 0.533(5) 1 d . . P A 1
H46 H 0.393588 0.724192 0.101043 0.029 Uiso 0.533(5) 1 calc R U P A 1
C47 C 0.3564(3) 0.6771(3) -0.0243(3) 0.0243(3) Uani 0.533(5) 1 d . . P A 1
H47 H 0.332273 0.606950 -0.032657 0.029 Uiso 0.533(5) 1 calc R U P A 1
C48 C 0.3641(3) 0.7334(4) -0.0846(2) 0.0243(3) Uani 0.533(5) 1 d . . P A 1
H48 H 0.347011 0.707202 -0.140450 0.029 Uiso 0.533(5) 1 calc R U P A 1
C49 C 0.4013(3) 0.8353(3) -0.0485(3) 0.0243(3) Uani 0.533(5) 1 d . . P A 1
H49 H 0.411966 0.889358 -0.075336 0.029 Uiso 0.533(5) 1 calc R U P A 1
C50 C 0.4201(4) 0.8416(3) 0.0366(3) 0.0243(3) Uani 0.533(5) 1 d . . P A 1
H50 H 0.447094 0.900538 0.076245 0.029 Uiso 0.533(5) 1 calc R U P A 1
C46D C 0.3747(4) 0.7137(4) 0.0312(3) 0.0243(3) Uani 0.467(5) 1 d . . P A 2
H46D H 0.366909 0.669213 0.067033 0.029 Uiso 0.467(5) 1 calc R U P A 2
C47D C 0.3501(4) 0.6868(4) -0.0527(3) 0.0243(3) Uani 0.467(5) 1 d . . P A 2
H47D H 0.324085 0.620969 -0.082945 0.029 Uiso 0.467(5) 1 calc R U P A 2
C48D C 0.3707(4) 0.7736(5) -0.0842(3) 0.0243(3) Uani 0.467(5) 1 d . . P A 2
H48D H 0.360118 0.776551 -0.139258 0.029 Uiso 0.467(5) 1 calc R U P A 2
C49D C 0.4101(4) 0.8563(4) -0.0193(3) 0.0243(3) Uani 0.467(5) 1 d . . P A 2
H49D H 0.430806 0.923993 -0.023247 0.029 Uiso 0.467(5) 1 calc R U P A 2
C50D C 0.4130(4) 0.8185(4) 0.0536(3) 0.0243(3) Uani 0.467(5) 1 d . . P A 2
H50D H 0.436027 0.856482 0.106455 0.029 Uiso 0.467(5) 1 calc R U P A 2
C51 C -0.25161(17) 0.72712(14) 0.08696(11) 0.0268(4) Uani 1 1 d . . . . .
H51A H -0.338724 0.742898 0.070441 0.040 Uiso 1 1 calc R U . . .
H51B H -0.260072 0.661597 0.101699 0.040 Uiso 1 1 calc R U . . .
H51C H -0.198257 0.726026 0.042653 0.040 Uiso 1 1 calc R U . . .
C52 C -0.17512(19) 0.93525(14) 0.13518(12) 0.0306(4) Uani 1 1 d . . . . .
H52A H -0.265899 0.944896 0.120457 0.046 Uiso 1 1 calc R U . . .
H52B H -0.127766 0.931039 0.088089 0.046 Uiso 1 1 calc R U . . .
H52C H -0.132613 0.991705 0.176875 0.046 Uiso 1 1 calc R U . . .
C53 C -0.29428(17) 0.82508(14) 0.24237(11) 0.0260(4) Uani 1 1 d . . . . .
H53A H -0.264273 0.879289 0.288706 0.039 Uiso 1 1 calc R U . . .
H53B H -0.305946 0.761427 0.260044 0.039 Uiso 1 1 calc R U . . .
H53C H -0.377900 0.836604 0.216230 0.039 Uiso 1 1 calc R U . . .
O1W O 0.16169(19) 0.48872(14) 0.01223(11) 0.0309(6) Uani 0.707(5) 1 d . . P . .
H2W H 0.081281 0.443932 -0.015586 0.037 Uiso 0.707(5) 1 d R U P . .
H1W H 0.126892 0.550098 0.038372 0.037 Uiso 0.707(5) 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
Pd1 C1 1.9789(15) . ?
Pd1 N2 2.2097(13) . ?
Pd1 P1 2.2512(4) . ?
Pd1 Cl1 2.4121(4) . ?
Fe1 C16 2.0235(18) . ?
Fe1 C14 2.0337(16) . ?
Fe1 C20 2.0349(18) . ?
Fe1 C17 2.0358(19) . ?
Fe1 C15 2.0373(15) . ?
Fe1 C13 2.0396(16) . ?
Fe1 C19 2.0427(18) . ?
Fe1 C18 2.0508(18) . ?
Fe1 C12 2.0512(15) . ?
Fe1 C11 2.0574(15) . ?
P1 C22 1.8153(17) . ?
P1 C23 1.8156(16) . ?
P1 C21 1.8175(17) . ?
N1 C1 1.274(2) . ?
N1 C11 1.4121(19) . ?
N2 C9 1.482(2) . ?
N2 C10 1.482(2) . ?
N2 C8 1.490(2) . ?
C1 C2 1.494(2) . ?
C2 C7 1.392(2) . ?
C2 C3 1.400(2) . ?
C3 C4 1.395(2) . ?
C3 C8 1.503(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.432(2) . ?
C11 C15 1.437(2) . ?
C12 C13 1.423(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.413(3) . ?
C16 C17 1.413(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Pd2 C31 1.9723(15) . ?
Pd2 N4 2.2021(13) . ?
Pd2 P2 2.2495(4) . ?
Pd2 Cl2 2.4156(4) . ?
Fe2 C46D 2.014(5) . ?
Fe2 C47D 2.029(4) . ?
Fe2 C50D 2.036(5) . ?
Fe2 C48D 2.038(4) . ?
Fe2 C43 2.0382(16) . ?
Fe2 C44 2.0391(17) . ?
Fe2 C42 2.0404(16) . ?
Fe2 C49D 2.042(4) . ?
Fe2 C45 2.0439(15) . ?
Fe2 C50 2.046(4) . ?
Fe2 C49 2.051(4) . ?
Fe2 C41 2.0554(14) . ?
P2 C52 1.8061(18) . ?
P2 C51 1.8137(18) . ?
P2 C53 1.8139(17) . ?
N3 C31 1.2776(19) . ?
N3 C41 1.4088(19) . ?
N4 C39 1.479(2) . ?
N4 C40 1.482(2) . ?
N4 C38 1.494(2) . ?
C31 C32 1.490(2) . ?
C32 C37 1.388(2) . ?
C32 C33 1.401(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.504(2) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.435(2) . ?
C41 C45 1.435(2) . ?
C42 C43 1.424(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.421(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.429(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.407(5) . ?
C46 C50 1.434(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.415(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.438(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C46D C47D 1.408(6) . ?
C46D C50D 1.421(6) . ?
C46D H46D 0.9500 . ?
C47D C48D 1.408(6) . ?
C47D H47D 0.9500 . ?
C48D C49D 1.425(6) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.443(6) . ?
C49D H49D 0.9500 . ?
C50D H50D 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O1W H2W 0.9981 . ?
O1W H1W 1.0010 . ?

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
C1 Pd1 N2 87.46(6) . . ?
C1 Pd1 P1 92.16(4) . . ?
N2 Pd1 P1 178.63(4) . . ?
C1 Pd1 Cl1 179.80(5) . . ?
N2 Pd1 Cl1 92.50(4) . . ?
P1 Pd1 Cl1 87.880(15) . . ?
C16 Fe1 C14 150.39(9) . . ?
C16 Fe1 C20 40.75(9) . . ?
C14 Fe1 C20 116.65(8) . . ?
C16 Fe1 C17 40.75(10) . . ?
C14 Fe1 C17 166.83(9) . . ?
C20 Fe1 C17 68.17(8) . . ?
C16 Fe1 C15 116.62(8) . . ?
C14 Fe1 C15 41.16(6) . . ?
C20 Fe1 C15 106.18(7) . . ?
C17 Fe1 C15 151.55(9) . . ?
C16 Fe1 C13 167.33(9) . . ?
C14 Fe1 C13 40.93(7) . . ?
C20 Fe1 C13 151.06(8) . . ?
C17 Fe1 C13 129.44(9) . . ?
C15 Fe1 C13 69.09(7) . . ?
C16 Fe1 C19 68.03(8) . . ?
C14 Fe1 C19 107.47(7) . . ?
C20 Fe1 C19 40.21(9) . . ?
C17 Fe1 C19 67.65(8) . . ?
C15 Fe1 C19 126.95(8) . . ?
C13 Fe1 C19 118.67(8) . . ?
C16 Fe1 C18 67.98(9) . . ?
C14 Fe1 C18 128.47(8) . . ?
C20 Fe1 C18 67.69(8) . . ?
C17 Fe1 C18 40.10(10) . . ?
C15 Fe1 C18 165.54(9) . . ?
C13 Fe1 C18 109.50(7) . . ?
C19 Fe1 C18 40.12(9) . . ?
C16 Fe1 C12 128.72(8) . . ?
C14 Fe1 C12 68.88(7) . . ?
C20 Fe1 C12 166.33(8) . . ?
C17 Fe1 C12 109.44(8) . . ?
C15 Fe1 C12 69.14(6) . . ?
C13 Fe1 C12 40.71(7) . . ?
C19 Fe1 C12 152.65(8) . . ?
C18 Fe1 C12 119.81(7) . . ?
C16 Fe1 C11 107.67(7) . . ?
C14 Fe1 C11 68.88(6) . . ?
C20 Fe1 C11 127.51(7) . . ?
C17 Fe1 C11 118.99(8) . . ?
C15 Fe1 C11 41.08(6) . . ?
C13 Fe1 C11 68.56(6) . . ?
C19 Fe1 C11 165.29(8) . . ?
C18 Fe1 C11 152.93(8) . . ?
C12 Fe1 C11 40.79(6) . . ?
C22 P1 C23 103.35(8) . . ?
C22 P1 C21 103.98(9) . . ?
C23 P1 C21 102.80(8) . . ?
C22 P1 Pd1 113.64(6) . . ?
C23 P1 Pd1 110.42(6) . . ?
C21 P1 Pd1 120.80(6) . . ?
C1 N1 C11 122.65(13) . . ?
C9 N2 C10 108.83(13) . . ?
C9 N2 C8 109.19(13) . . ?
C10 N2 C8 108.15(13) . . ?
C9 N2 Pd1 106.57(10) . . ?
C10 N2 Pd1 111.18(10) . . ?
C8 N2 Pd1 112.84(10) . . ?
N1 C1 C2 118.42(13) . . ?
N1 C1 Pd1 133.37(12) . . ?
C2 C1 Pd1 107.77(10) . . ?
C7 C2 C3 120.11(15) . . ?
C7 C2 C1 122.76(15) . . ?
C3 C2 C1 117.12(14) . . ?
C4 C3 C2 119.56(17) . . ?
C4 C3 C8 122.76(16) . . ?
C2 C3 C8 117.66(14) . . ?
C5 C4 C3 119.94(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.30(17) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.65(18) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.43(18) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
N2 C8 C3 111.82(13) . . ?
N2 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 120.80(14) . . ?
N1 C11 C15 131.16(14) . . ?
C12 C11 C15 107.96(14) . . ?
N1 C11 Fe1 124.87(10) . . ?
C12 C11 Fe1 69.38(8) . . ?
C15 C11 Fe1 68.71(8) . . ?
C13 C12 C11 107.87(14) . . ?
C13 C12 Fe1 69.21(9) . . ?
C11 C12 Fe1 69.84(9) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 126.5 . . ?
C12 C13 C14 108.47(14) . . ?
C12 C13 Fe1 70.08(9) . . ?
C14 C13 Fe1 69.31(9) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Fe1 C13 H13 126.4 . . ?
C13 C14 C15 108.12(14) . . ?
C13 C14 Fe1 69.76(9) . . ?
C15 C14 Fe1 69.55(9) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 126.3 . . ?
C14 C15 C11 107.57(14) . . ?
C14 C15 Fe1 69.28(9) . . ?
C11 C15 Fe1 70.21(8) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 125.9 . . ?
C20 C16 C17 107.63(18) . . ?
C20 C16 Fe1 70.06(11) . . ?
C17 C16 Fe1 70.09(11) . . ?
C20 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe1 C16 H16 125.3 . . ?
C18 C17 C16 108.06(19) . . ?
C18 C17 Fe1 70.53(11) . . ?
C16 C17 Fe1 69.16(11) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 125.9 . . ?
C17 C18 C19 108.07(18) . . ?
C17 C18 Fe1 69.37(11) . . ?
C19 C18 Fe1 69.63(10) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 126.6 . . ?
C20 C19 C18 108.41(19) . . ?
C20 C19 Fe1 69.60(10) . . ?
C18 C19 Fe1 70.25(11) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe1 C19 H19 125.9 . . ?
C19 C20 C16 107.83(18) . . ?
C19 C20 Fe1 70.20(11) . . ?
C16 C20 Fe1 69.19(11) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe1 C20 H20 126.1 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 Pd2 N4 87.27(6) . . ?
C31 Pd2 P2 90.59(4) . . ?
N4 Pd2 P2 175.26(4) . . ?
C31 Pd2 Cl2 178.15(4) . . ?
N4 Pd2 Cl2 93.45(4) . . ?
P2 Pd2 Cl2 88.819(16) . . ?
C46D Fe2 C47D 40.74(17) . . ?
C46D Fe2 C50D 41.07(17) . . ?
C47D Fe2 C50D 68.90(19) . . ?
C46D Fe2 C48D 68.66(18) . . ?
C47D Fe2 C48D 40.49(17) . . ?
C50D Fe2 C48D 69.20(18) . . ?
C46D Fe2 C43 161.90(16) . . ?
C47D Fe2 C43 124.93(16) . . ?
C50D Fe2 C43 155.72(16) . . ?
C48D Fe2 C43 107.31(13) . . ?
C46D Fe2 C44 156.16(16) . . ?
C47D Fe2 C44 161.04(18) . . ?
C50D Fe2 C44 119.85(15) . . ?
C48D Fe2 C44 123.72(16) . . ?
C43 Fe2 C44 40.79(8) . . ?
C46D Fe2 C42 124.97(15) . . ?
C47D Fe2 C42 108.35(13) . . ?
C50D Fe2 C42 161.44(16) . . ?
C48D Fe2 C42 121.42(14) . . ?
C43 Fe2 C42 40.87(7) . . ?
C44 Fe2 C42 68.87(7) . . ?
C46D Fe2 C49D 69.09(19) . . ?
C47D Fe2 C49D 68.59(17) . . ?
C50D Fe2 C49D 41.43(16) . . ?
C48D Fe2 C49D 40.87(16) . . ?
C43 Fe2 C49D 120.19(15) . . ?
C44 Fe2 C49D 105.99(14) . . ?
C42 Fe2 C49D 156.22(16) . . ?
C46D Fe2 C45 120.87(15) . . ?
C47D Fe2 C45 157.21(18) . . ?
C50D Fe2 C45 105.84(14) . . ?
C48D Fe2 C45 160.32(18) . . ?
C43 Fe2 C45 68.96(7) . . ?
C44 Fe2 C45 40.97(6) . . ?
C42 Fe2 C45 69.22(7) . . ?
C49D Fe2 C45 123.00(15) . . ?
C43 Fe2 C50 143.76(14) . . ?
C44 Fe2 C50 113.42(13) . . ?
C42 Fe2 C50 174.81(14) . . ?
C45 Fe2 C50 109.20(13) . . ?
C43 Fe2 C49 113.73(13) . . ?
C44 Fe2 C49 110.30(12) . . ?
C42 Fe2 C49 143.35(14) . . ?
C45 Fe2 C49 135.40(14) . . ?
C50 Fe2 C49 41.09(14) . . ?
C46D Fe2 C41 107.81(14) . . ?
C47D Fe2 C41 122.30(15) . . ?
C50D Fe2 C41 123.76(15) . . ?
C48D Fe2 C41 157.38(17) . . ?
C43 Fe2 C41 68.73(6) . . ?
C44 Fe2 C41 68.73(6) . . ?
C42 Fe2 C41 41.02(6) . . ?
C49D Fe2 C41 160.68(16) . . ?
C45 Fe2 C41 40.99(6) . . ?
C50 Fe2 C41 134.68(14) . . ?
C49 Fe2 C41 175.34(15) . . ?
C52 P2 C51 102.68(10) . . ?
C52 P2 C53 105.28(8) . . ?
C51 P2 C53 103.50(9) . . ?
C52 P2 Pd2 113.38(7) . . ?
C51 P2 Pd2 120.92(6) . . ?
C53 P2 Pd2 109.62(6) . . ?
C31 N3 C41 122.11(13) . . ?
C39 N4 C40 108.74(13) . . ?
C39 N4 C38 109.10(13) . . ?
C40 N4 C38 107.95(13) . . ?
C39 N4 Pd2 108.02(10) . . ?
C40 N4 Pd2 110.03(10) . . ?
C38 N4 Pd2 112.93(10) . . ?
N3 C31 C32 119.21(13) . . ?
N3 C31 Pd2 132.19(11) . . ?
C32 C31 Pd2 108.36(10) . . ?
C37 C32 C33 120.09(14) . . ?
C37 C32 C31 122.80(14) . . ?
C33 C32 C31 117.01(13) . . ?
C34 C33 C32 119.47(15) . . ?
C34 C33 C38 123.03(15) . . ?
C32 C33 C38 117.48(14) . . ?
C35 C34 C33 120.04(16) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.24(16) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.30(16) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 119.84(15) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N4 C38 C33 112.18(13) . . ?
N4 C38 H38A 109.2 . . ?
C33 C38 H38A 109.2 . . ?
N4 C38 H38B 109.2 . . ?
C33 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 121.65(14) . . ?
N3 C41 C45 130.48(14) . . ?
C42 C41 C45 107.82(13) . . ?
N3 C41 Fe2 125.34(10) . . ?
C42 C41 Fe2 68.93(8) . . ?
C45 C41 Fe2 69.07(8) . . ?
C43 C42 C41 107.84(15) . . ?
C43 C42 Fe2 69.48(9) . . ?
C41 C42 Fe2 70.05(9) . . ?
C43 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
Fe2 C42 H42 126.0 . . ?
C44 C43 C42 108.36(14) . . ?
C44 C43 Fe2 69.64(10) . . ?
C42 C43 Fe2 69.65(9) . . ?
C44 C43 H43 125.8 . . ?
C42 C43 H43 125.8 . . ?
Fe2 C43 H43 126.5 . . ?
C43 C44 C45 108.37(15) . . ?
C43 C44 Fe2 69.57(10) . . ?
C45 C44 Fe2 69.69(9) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 H44 125.8 . . ?
Fe2 C44 H44 126.5 . . ?
C44 C45 C41 107.60(14) . . ?
C44 C45 Fe2 69.34(9) . . ?
C41 C45 Fe2 69.94(8) . . ?
C44 C45 H45 126.2 . . ?
C41 C45 H45 126.2 . . ?
Fe2 C45 H45 126.1 . . ?
C47 C46 C50 108.1(4) . . ?
C47 C46 Fe2 71.2(2) . . ?
C50 C46 Fe2 69.1(2) . . ?
C47 C46 H46 125.9 . . ?
C50 C46 H46 125.9 . . ?
Fe2 C46 H46 125.4 . . ?
C46 C47 C48 108.3(4) . . ?
C46 C47 Fe2 69.2(2) . . ?
C48 C47 Fe2 70.2(2) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 H47 125.8 . . ?
Fe2 C47 H47 126.4 . . ?
C47 C48 C49 109.0(4) . . ?
C47 C48 Fe2 70.3(2) . . ?
C49 C48 Fe2 68.8(2) . . ?
C47 C48 H48 125.5 . . ?
C49 C48 H48 125.5 . . ?
Fe2 C48 H48 127.0 . . ?
C48 C49 C50 107.2(4) . . ?
C48 C49 Fe2 71.2(2) . . ?
C50 C49 Fe2 69.3(2) . . ?
C48 C49 H49 126.4 . . ?
C50 C49 H49 126.4 . . ?
Fe2 C49 H49 124.7 . . ?
C46 C50 C49 107.3(4) . . ?
C46 C50 Fe2 70.0(2) . . ?
C49 C50 Fe2 69.7(2) . . ?
C46 C50 H50 126.3 . . ?
C49 C50 H50 126.3 . . ?
Fe2 C50 H50 125.6 . . ?
C47D C46D C50D 108.8(5) . . ?
C47D C46D Fe2 70.2(3) . . ?
C50D C46D Fe2 70.3(3) . . ?
C47D C46D H46D 125.6 . . ?
C50D C46D H46D 125.6 . . ?
Fe2 C46D H46D 125.5 . . ?
C46D C47D C48D 108.6(4) . . ?
C46D C47D Fe2 69.1(3) . . ?
C48D C47D Fe2 70.1(2) . . ?
C46D C47D H47D 125.7 . . ?
C48D C47D H47D 125.7 . . ?
Fe2 C47D H47D 126.7 . . ?
C47D C48D C49D 108.2(4) . . ?
C47D C48D Fe2 69.4(2) . . ?
C49D C48D Fe2 69.7(2) . . ?
C47D C48D H48D 125.9 . . ?
C49D C48D H48D 125.9 . . ?
Fe2 C48D H48D 126.5 . . ?
C48D C49D C50D 107.6(4) . . ?
C48D C49D Fe2 69.4(2) . . ?
C50D C49D Fe2 69.0(3) . . ?
C48D C49D H49D 126.2 . . ?
C50D C49D H49D 126.2 . . ?
Fe2 C49D H49D 126.9 . . ?
C46D C50D C49D 106.9(5) . . ?
C46D C50D Fe2 68.7(3) . . ?
C49D C50D Fe2 69.5(2) . . ?
C46D C50D H50D 126.6 . . ?
C49D C50D H50D 126.6 . . ?
Fe2 C50D H50D 126.8 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 C53 H53A 109.5 . . ?
P2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
P2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H2W O1W H1W 103.5 . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.794
_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_mf24b
_database_code_depnum_ccdc_archive 'CCDC 2288867'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C24 H33 Cl Fe N2 P Pd, B F4'
_chemical_formula_sum            'C24 H33 B Cl F4 Fe N2 P Pd'
_chemical_formula_weight         665.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   14.8935(4)
_cell_length_b                   10.3396(3)
_cell_length_c                   17.0483(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.1930(10)
_cell_angle_gamma                90
_cell_volume                     2614.54(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.451
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.87
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            28290
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         27.494
_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             5991
_reflns_number_gt                5705
_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 vV6.2.14'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0291P)²+3.8727P] 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         5991
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Pd1 Pd 0.82418(2) 0.71619(2) 0.48031(2) 0.01097(5) Uani 1 1 d . . . . .
Cl1 Cl 0.96695(3) 0.77910(4) 0.44404(3) 0.01955(10) Uani 1 1 d . . . . .
Fe1 Fe 0.79081(2) 0.45021(2) 0.70561(2) 0.01362(6) Uani 1 1 d . . . . .
P1 P 0.82012(3) 0.90197(4) 0.54981(3) 0.01316(9) Uani 1 1 d . . . . .
N1 N 0.68248(10) 0.61519(15) 0.57481(9) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.82272(11) 0.53988(15) 0.40686(9) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.70543(12) 0.66320(17) 0.50868(11) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.64140(12) 0.66250(18) 0.43699(11) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.65760(13) 0.56824(19) 0.38064(11) 0.0172(4) Uani 1 1 d . . . . .
C4 C 0.60555(14) 0.5680(2) 0.30884(12) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.6148 0.5034 0.2708 0.029 Uiso 1 1 calc R U . . .
C5 C 0.53987(15) 0.6623(2) 0.29255(13) 0.0281(5) Uani 1 1 d . . . . .
H5 H 0.5048 0.6623 0.2431 0.034 Uiso 1 1 calc R U . . .
C6 C 0.52530(14) 0.7558(2) 0.34785(14) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.4806 0.8201 0.3360 0.031 Uiso 1 1 calc R U . . .
C7 C 0.57559(13) 0.7567(2) 0.42092(12) 0.0203(4) Uani 1 1 d . . . . .
H7 H 0.5651 0.8206 0.4591 0.024 Uiso 1 1 calc R U . . .
C8 C 0.73283(13) 0.47351(18) 0.40044(12) 0.0183(4) Uani 1 1 d . . . . .
H8A H 0.7239 0.4304 0.4510 0.022 Uiso 1 1 calc R U . . .
H8B H 0.7316 0.4062 0.3590 0.022 Uiso 1 1 calc R U . . .
C9 C 0.84482(14) 0.5726(2) 0.32581(11) 0.0203(4) Uani 1 1 d . . . . .
H9A H 0.9034 0.6164 0.3284 0.030 Uiso 1 1 calc R U . . .
H9B H 0.7982 0.6300 0.3009 0.030 Uiso 1 1 calc R U . . .
H9C H 0.8474 0.4932 0.2948 0.030 Uiso 1 1 calc R U . . .
C10 C 0.89196(14) 0.44851(19) 0.44168(12) 0.0210(4) Uani 1 1 d . . . . .
H10A H 0.8907 0.3693 0.4100 0.032 Uiso 1 1 calc R U . . .
H10B H 0.8793 0.4272 0.4956 0.032 Uiso 1 1 calc R U . . .
H10C H 0.9517 0.4886 0.4425 0.032 Uiso 1 1 calc R U . . .
C11 C 0.74336(13) 0.60903(18) 0.64501(11) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.71472(16) 0.61034(19) 0.72318(12) 0.0234(4) Uani 1 1 d . . . . .
H12 H 0.6542 0.6112 0.7368 0.028 Uiso 1 1 calc R U . . .
C13 C 0.79338(19) 0.6102(2) 0.77610(13) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.7947 0.6115 0.8319 0.036 Uiso 1 1 calc R U . . .
C14 C 0.86987(17) 0.6078(2) 0.73251(13) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.9310 0.6078 0.7541 0.033 Uiso 1 1 calc R U . . .
C15 C 0.83965(14) 0.60561(19) 0.65055(12) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.8765 0.6025 0.6079 0.023 Uiso 1 1 calc R U . . .
C16 C 0.74311(15) 0.28411(18) 0.65051(12) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.7047 0.2788 0.6030 0.024 Uiso 1 1 calc R U . . .
C17 C 0.71503(14) 0.29153(18) 0.72764(13) 0.0201(4) Uani 1 1 d . . . . .
H17 H 0.6544 0.2917 0.7408 0.024 Uiso 1 1 calc R U . . .
C18 C 0.79302(16) 0.29864(19) 0.78173(12) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.7939 0.3051 0.8374 0.028 Uiso 1 1 calc R U . . .
C19 C 0.86951(15) 0.2944(2) 0.73773(14) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.9307 0.2967 0.7589 0.031 Uiso 1 1 calc R U . . .
C20 C 0.83852(15) 0.28603(19) 0.65671(14) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.8753 0.2824 0.6141 0.028 Uiso 1 1 calc R U . . .
C21 C 0.59047(14) 0.5642(2) 0.58323(14) 0.0266(5) Uani 1 1 d . . . . .
H21A H 0.5569 0.6266 0.6125 0.040 Uiso 1 1 calc R U . . .
H21B H 0.5950 0.4819 0.6119 0.040 Uiso 1 1 calc R U . . .
H21C H 0.5589 0.5505 0.5309 0.040 Uiso 1 1 calc R U . . .
C31 C 0.82388(14) 1.03860(19) 0.48415(11) 0.0196(4) Uani 1 1 d . . . . .
H31A H 0.7694 1.0394 0.4473 0.029 Uiso 1 1 calc R U . . .
H31B H 0.8772 1.0317 0.4547 0.029 Uiso 1 1 calc R U . . .
H31C H 0.8271 1.1188 0.5149 0.029 Uiso 1 1 calc R U . . .
C32 C 0.72434(14) 0.9340(2) 0.60487(13) 0.0214(4) Uani 1 1 d . . . . .
H32A H 0.7324 1.0176 0.6316 0.032 Uiso 1 1 calc R U . . .
H32B H 0.7194 0.8656 0.6441 0.032 Uiso 1 1 calc R U . . .
H32C H 0.6693 0.9360 0.5688 0.032 Uiso 1 1 calc R U . . .
C33 C 0.91641(14) 0.9210(2) 0.62167(12) 0.0208(4) Uani 1 1 d . . . . .
H33A H 0.9720 0.9069 0.5962 0.031 Uiso 1 1 calc R U . . .
H33B H 0.9128 0.8578 0.6641 0.031 Uiso 1 1 calc R U . . .
H33C H 0.9166 1.0087 0.6436 0.031 Uiso 1 1 calc R U . . .
B1 B 0.58103(17) 0.1613(3) 0.41635(16) 0.0302(5) Uani 1 1 d . . . . .
F1 F 0.61722(14) 0.1835(3) 0.49037(11) 0.0940(10) Uani 1 1 d . . . . .
F2 F 0.49052(10) 0.13198(19) 0.41353(9) 0.0450(4) Uani 1 1 d . . . . .
F3 F 0.62839(12) 0.06215(18) 0.38124(11) 0.0498(4) Uani 1 1 d . . . . .
F4 F 0.58815(12) 0.26978(16) 0.36818(12) 0.0480(4) 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
Pd1 C1 1.9538(18) . ?
Pd1 N2 2.2107(15) . ?
Pd1 P1 2.2606(5) . ?
Pd1 Cl1 2.3589(5) . ?
Fe1 C15 2.0287(19) . ?
Fe1 C11 2.0326(19) . ?
Fe1 C18 2.033(2) . ?
Fe1 C19 2.038(2) . ?
Fe1 C14 2.039(2) . ?
Fe1 C13 2.043(2) . ?
Fe1 C12 2.044(2) . ?
Fe1 C17 2.0454(19) . ?
Fe1 C20 2.047(2) . ?
Fe1 C16 2.0532(19) . ?
P1 C31 1.806(2) . ?
P1 C32 1.808(2) . ?
P1 C33 1.810(2) . ?
N1 C1 1.305(2) . ?
N1 C11 1.436(2) . ?
N1 C21 1.487(2) . ?
N2 C10 1.482(2) . ?
N2 C9 1.488(2) . ?
N2 C8 1.500(2) . ?
C1 C2 1.480(2) . ?
C2 C7 1.392(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.503(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.429(3) . ?
C11 C12 1.436(3) . ?
C12 C13 1.412(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.415(3) . ?
C16 C17 1.418(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F1 1.346(3) . ?
B1 F2 1.378(3) . ?
B1 F4 1.400(3) . ?
B1 F3 1.408(3) . ?

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
C1 Pd1 N2 86.92(7) . . ?
C1 Pd1 P1 92.34(5) . . ?
N2 Pd1 P1 176.62(4) . . ?
C1 Pd1 Cl1 179.11(5) . . ?
N2 Pd1 Cl1 92.39(4) . . ?
P1 Pd1 Cl1 88.318(17) . . ?
C15 Fe1 C11 41.21(8) . . ?
C15 Fe1 C18 156.94(9) . . ?
C11 Fe1 C18 158.75(9) . . ?
C15 Fe1 C19 121.93(9) . . ?
C11 Fe1 C19 160.11(9) . . ?
C18 Fe1 C19 40.84(9) . . ?
C15 Fe1 C14 41.13(8) . . ?
C11 Fe1 C14 68.63(8) . . ?
C18 Fe1 C14 119.80(9) . . ?
C19 Fe1 C14 105.37(9) . . ?
C15 Fe1 C13 69.05(9) . . ?
C11 Fe1 C13 68.41(8) . . ?
C18 Fe1 C13 104.49(8) . . ?
C19 Fe1 C13 120.15(9) . . ?
C14 Fe1 C13 40.59(10) . . ?
C15 Fe1 C12 69.69(9) . . ?
C11 Fe1 C12 41.24(8) . . ?
C18 Fe1 C12 120.53(9) . . ?
C19 Fe1 C12 156.08(9) . . ?
C14 Fe1 C12 68.65(10) . . ?
C13 Fe1 C12 40.44(10) . . ?
C15 Fe1 C17 161.31(8) . . ?
C11 Fe1 C17 124.70(8) . . ?
C18 Fe1 C17 40.69(9) . . ?
C19 Fe1 C17 68.29(9) . . ?
C14 Fe1 C17 156.51(9) . . ?
C13 Fe1 C17 121.52(9) . . ?
C12 Fe1 C17 107.48(9) . . ?
C15 Fe1 C20 108.44(9) . . ?
C11 Fe1 C20 125.49(8) . . ?
C18 Fe1 C20 68.56(9) . . ?
C19 Fe1 C20 40.65(9) . . ?
C14 Fe1 C20 122.69(10) . . ?
C13 Fe1 C20 157.29(10) . . ?
C12 Fe1 C20 161.67(9) . . ?
C17 Fe1 C20 68.11(8) . . ?
C15 Fe1 C16 125.07(8) . . ?
C11 Fe1 C16 110.69(8) . . ?
C18 Fe1 C16 68.42(8) . . ?
C19 Fe1 C16 68.19(9) . . ?
C14 Fe1 C16 160.15(10) . . ?
C13 Fe1 C16 159.01(10) . . ?
C12 Fe1 C16 124.84(9) . . ?
C17 Fe1 C16 40.47(8) . . ?
C20 Fe1 C16 40.39(9) . . ?
C31 P1 C32 104.41(10) . . ?
C31 P1 C33 105.49(10) . . ?
C32 P1 C33 104.05(10) . . ?
C31 P1 Pd1 109.63(7) . . ?
C32 P1 Pd1 119.18(7) . . ?
C33 P1 Pd1 112.95(7) . . ?
C1 N1 C11 122.81(16) . . ?
C1 N1 C21 122.26(16) . . ?
C11 N1 C21 114.93(16) . . ?
C10 N2 C9 108.22(15) . . ?
C10 N2 C8 108.76(15) . . ?
C9 N2 C8 107.91(15) . . ?
C10 N2 Pd1 109.14(12) . . ?
C9 N2 Pd1 110.28(11) . . ?
C8 N2 Pd1 112.43(11) . . ?
N1 C1 C2 120.77(16) . . ?
N1 C1 Pd1 129.35(14) . . ?
C2 C1 Pd1 109.08(12) . . ?
C7 C2 C3 120.83(18) . . ?
C7 C2 C1 123.28(17) . . ?
C3 C2 C1 115.49(16) . . ?
C4 C3 C2 119.18(19) . . ?
C4 C3 C8 122.84(18) . . ?
C2 C3 C8 117.97(17) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 118.9(2) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N2 C8 C3 111.13(15) . . ?
N2 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.63(18) . . ?
C15 C11 N1 127.62(17) . . ?
C12 C11 N1 123.71(18) . . ?
C15 C11 Fe1 69.25(11) . . ?
C12 C11 Fe1 69.80(11) . . ?
N1 C11 Fe1 128.59(13) . . ?
C13 C12 C11 107.1(2) . . ?
C13 C12 Fe1 69.75(12) . . ?
C11 C12 Fe1 68.96(11) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
Fe1 C12 H12 126.4 . . ?
C12 C13 C14 108.97(19) . . ?
C12 C13 Fe1 69.81(12) . . ?
C14 C13 Fe1 69.53(12) . . ?
C12 C13 H13 125.5 . . ?
C14 C13 H13 125.5 . . ?
Fe1 C13 H13 126.7 . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 Fe1 69.88(12) . . ?
C15 C14 Fe1 69.07(11) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 126.9 . . ?
C14 C15 C11 106.84(19) . . ?
C14 C15 Fe1 69.80(11) . . ?
C11 C15 Fe1 69.54(11) . . ?
C14 C15 H15 126.6 . . ?
C11 C15 H15 126.6 . . ?
Fe1 C15 H15 125.7 . . ?
C20 C16 C17 107.97(19) . . ?
C20 C16 Fe1 69.56(11) . . ?
C17 C16 Fe1 69.47(11) . . ?
C20 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 126.5 . . ?
C16 C17 C18 108.24(19) . . ?
C16 C17 Fe1 70.06(11) . . ?
C18 C17 Fe1 69.19(11) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1 C17 H17 126.4 . . ?
C17 C18 C19 107.69(19) . . ?
C17 C18 Fe1 70.12(11) . . ?
C19 C18 Fe1 69.76(12) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Fe1 C18 H18 125.5 . . ?
C20 C19 C18 108.07(19) . . ?
C20 C19 Fe1 70.00(12) . . ?
C18 C19 Fe1 69.40(12) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.2 . . ?
C16 C20 C19 108.03(19) . . ?
C16 C20 Fe1 70.05(11) . . ?
C19 C20 Fe1 69.34(12) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe1 C20 H20 126.2 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 B1 F2 112.2(2) . . ?
F1 B1 F4 111.6(3) . . ?
F2 B1 F4 106.3(2) . . ?
F1 B1 F3 110.4(2) . . ?
F2 B1 F3 110.6(2) . . ?
F4 B1 F3 105.5(2) . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_mf17
_database_code_depnum_ccdc_archive 'CCDC 2288866'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C39 H39 Cl Fe N2 P Pd, B F4, C H Cl3'
_chemical_formula_sum            'C40 H40 B Cl4 F4 Fe N2 P Pd'
_chemical_formula_weight         970.57

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           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                   19.1161(7)
_cell_length_b                   11.5322(4)
_cell_length_c                   20.5774(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.7820(10)
_cell_angle_gamma                90
_cell_volume                     4049.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.91
_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         '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            29932
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.193
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9295
_reflns_number_gt                7464
_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 v2019.1.0.1'
_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-2017/1 (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)+(0.0367P)²+4.0188P] 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         9295
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Pd1 Pd 0.67686(2) 0.64211(2) 0.14949(2) 0.01723(6) Uani 1 1 d . . . . .
Fe1 Fe 0.88151(2) 0.36014(3) 0.25756(2) 0.02192(9) Uani 1 1 d . . . . .
P1 P 0.74752(4) 0.79906(6) 0.14704(3) 0.01865(14) Uani 1 1 d . . . . .
Cl1 Cl 0.60230(4) 0.66401(6) 0.02227(3) 0.02724(15) Uani 1 1 d . . . . .
N1 N 0.80535(12) 0.57310(17) 0.29195(11) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.59799(13) 0.50745(19) 0.15288(12) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.73714(14) 0.6210(2) 0.25594(13) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.68833(15) 0.6484(2) 0.29291(13) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.62528(16) 0.5725(2) 0.27720(14) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.57490(18) 0.5924(3) 0.30750(17) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.532238 0.541151 0.297080 0.042 Uiso 1 1 calc R U . . .
C5 C 0.58618(19) 0.6865(3) 0.35293(18) 0.0383(7) Uani 1 1 d . . . . .
H5 H 0.551462 0.699507 0.373734 0.046 Uiso 1 1 calc R U . . .
C6 C 0.64824(18) 0.7618(3) 0.36806(17) 0.0345(7) Uani 1 1 d . . . . .
H6 H 0.655990 0.826134 0.399397 0.041 Uiso 1 1 calc R U . . .
C7 C 0.69907(17) 0.7436(2) 0.33767(15) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.740974 0.796010 0.347469 0.031 Uiso 1 1 calc R U . . .
C8 C 0.61600(17) 0.4700(2) 0.22808(15) 0.0263(6) Uani 1 1 d . . . . .
H8A H 0.664981 0.424017 0.248606 0.032 Uiso 1 1 calc R U . . .
H8B H 0.573217 0.419650 0.226243 0.032 Uiso 1 1 calc R U . . .
C9 C 0.51695(16) 0.5548(3) 0.11806(16) 0.0328(7) Uani 1 1 d . . . . .
H9A H 0.503235 0.577887 0.067922 0.049 Uiso 1 1 calc R U . . .
H9B H 0.513960 0.622457 0.145523 0.049 Uiso 1 1 calc R U . . .
H9C H 0.480238 0.495266 0.117799 0.049 Uiso 1 1 calc R U . . .
C10 C 0.60140(18) 0.4040(2) 0.11172(16) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.654713 0.372425 0.134228 0.047 Uiso 1 1 calc R U . . .
H10B H 0.586960 0.425993 0.061259 0.047 Uiso 1 1 calc R U . . .
H10C H 0.564780 0.345137 0.112445 0.047 Uiso 1 1 calc R U . . .
C11 C 0.85099(15) 0.5283(2) 0.25842(14) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.82323(16) 0.4878(2) 0.18549(14) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.770123 0.484384 0.149555 0.028 Uiso 1 1 calc R U . . .
C13 C 0.88971(17) 0.4536(2) 0.17657(15) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.888959 0.423382 0.133302 0.033 Uiso 1 1 calc R U . . .
C14 C 0.95748(16) 0.4722(2) 0.24349(16) 0.0286(6) Uani 1 1 d . . . . .
H14 H 1.009854 0.457085 0.252266 0.034 Uiso 1 1 calc R U . . .
C15 C 0.93469(15) 0.5168(2) 0.29490(15) 0.0246(6) Uani 1 1 d . . . . .
H15 H 0.968307 0.535523 0.344236 0.029 Uiso 1 1 calc R U . . .
C16 C 0.82424(18) 0.2585(2) 0.29962(17) 0.0328(7) Uani 1 1 d . . . . .
H16 H 0.786430 0.284571 0.314353 0.039 Uiso 1 1 calc R U . . .
C17 C 0.80848(19) 0.2193(2) 0.22909(17) 0.0375(8) Uani 1 1 d . . . . .
H17 H 0.758277 0.214015 0.188341 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8807(2) 0.1894(2) 0.23007(17) 0.0375(7) Uani 1 1 d . . . . .
H18 H 0.887657 0.161108 0.189978 0.045 Uiso 1 1 calc R U . . .
C19 C 0.94096(18) 0.2091(2) 0.30134(16) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.995324 0.195769 0.317499 0.036 Uiso 1 1 calc R U . . .
C20 C 0.90604(17) 0.2520(2) 0.34429(16) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.932799 0.272741 0.394267 0.034 Uiso 1 1 calc R U . . .
C21 C 0.84372(16) 0.5612(2) 0.37274(14) 0.0267(6) Uani 1 1 d . . . . .
H21A H 0.882784 0.622775 0.394476 0.040 Uiso 1 1 calc R U . . .
H21B H 0.869512 0.485473 0.386423 0.040 Uiso 1 1 calc R U . . .
H21C H 0.804103 0.567628 0.390444 0.040 Uiso 1 1 calc R U . . .
C31 C 0.67861(16) 0.9193(2) 0.11138(14) 0.0240(6) Uani 1 1 d . . . . .
C32 C 0.61666(18) 0.9231(3) 0.12949(18) 0.0361(7) Uani 1 1 d . . . . .
H32 H 0.611547 0.863803 0.159115 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5624(2) 1.0125(3) 0.10472(19) 0.0439(8) Uani 1 1 d . . . . .
H33 H 0.520236 1.014344 0.117261 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5698(2) 1.0989(3) 0.06174(18) 0.0422(8) Uani 1 1 d . . . . .
H34 H 0.532578 1.160123 0.044333 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6304(2) 1.0962(3) 0.0445(2) 0.0485(9) Uani 1 1 d . . . . .
H35 H 0.635431 1.156553 0.015403 0.058 Uiso 1 1 calc R U . . .
C36 C 0.68577(19) 1.0065(3) 0.06842(17) 0.0365(7) Uani 1 1 d . . . . .
H36 H 0.727563 1.005467 0.055424 0.044 Uiso 1 1 calc R U . . .
C37 C 0.80161(15) 0.7828(2) 0.09395(13) 0.0210(5) Uani 1 1 d . . . . .
C38 C 0.85212(16) 0.8700(2) 0.09362(15) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.856708 0.940140 0.119441 0.031 Uiso 1 1 calc R U . . .
C39 C 0.89550(17) 0.8541(3) 0.05567(15) 0.0300(6) Uani 1 1 d . . . . .
H39 H 0.928296 0.914683 0.053940 0.036 Uiso 1 1 calc R U . . .
C40 C 0.89136(16) 0.7506(3) 0.02027(15) 0.0303(6) Uani 1 1 d . . . . .
H40 H 0.922737 0.739238 -0.004191 0.036 Uiso 1 1 calc R U . . .
C41 C 0.84171(17) 0.6637(3) 0.02037(15) 0.0284(6) Uani 1 1 d . . . . .
H41 H 0.838792 0.592725 -0.004165 0.034 Uiso 1 1 calc R U . . .
C42 C 0.79607(16) 0.6801(2) 0.05634(14) 0.0243(6) Uani 1 1 d . . . . .
H42 H 0.760927 0.621068 0.055298 0.029 Uiso 1 1 calc R U . . .
C43 C 0.82129(15) 0.8491(2) 0.23532(14) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.89453(16) 0.7942(2) 0.26677(15) 0.0263(6) Uani 1 1 d . . . . .
H44 H 0.906684 0.738055 0.239616 0.032 Uiso 1 1 calc R U . . .
C45 C 0.94925(17) 0.8209(3) 0.33684(16) 0.0311(6) Uani 1 1 d . . . . .
H45 H 0.998150 0.781536 0.358136 0.037 Uiso 1 1 calc R U . . .
C46 C 0.93290(18) 0.9045(3) 0.37582(16) 0.0340(7) Uani 1 1 d . . . . .
H46 H 0.970822 0.923335 0.423803 0.041 Uiso 1 1 calc R U . . .
C47 C 0.86141(19) 0.9612(3) 0.34534(15) 0.0330(7) Uani 1 1 d . . . . .
H47 H 0.850606 1.019190 0.372362 0.040 Uiso 1 1 calc R U . . .
C48 C 0.80520(17) 0.9336(2) 0.27514(15) 0.0271(6) Uani 1 1 d . . . . .
H48 H 0.756036 0.972218 0.254501 0.032 Uiso 1 1 calc R U . . .
B1 B 0.8829(2) 0.3123(3) 0.51291(19) 0.0382(8) Uani 1 1 d . . . . .
F1 F 0.95019(12) 0.35550(19) 0.51246(12) 0.0566(6) Uani 1 1 d . . . . .
F2 F 0.88178(13) 0.19241(18) 0.50918(12) 0.0589(6) Uani 1 1 d . . . . .
F3 F 0.81749(12) 0.35457(18) 0.45296(11) 0.0553(6) Uani 1 1 d . . . . .
F4 F 0.88231(15) 0.3481(2) 0.57651(12) 0.0658(7) Uani 1 1 d . . . . .
C1S C 0.6886(2) 0.1725(3) 0.3960(2) 0.0441(8) Uani 1 1 d . . . . .
H1S H 0.743173 0.201942 0.412214 0.053 Uiso 1 1 calc R U . . .
Cl1S Cl 0.62411(7) 0.29005(9) 0.37103(6) 0.0685(3) Uani 1 1 d . . . . .
Cl2S Cl 0.68443(6) 0.09610(10) 0.46742(7) 0.0703(3) Uani 1 1 d . . . . .
Cl3S Cl 0.66313(8) 0.08323(13) 0.31981(9) 0.0933(5) 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
Pd1 C1 1.978(2) . ?
Pd1 N2 2.187(2) . ?
Pd1 P1 2.2727(7) . ?
Pd1 Cl1 2.3634(6) . ?
Fe1 C11 2.028(3) . ?
Fe1 C12 2.030(3) . ?
Fe1 C16 2.044(3) . ?
Fe1 C15 2.045(3) . ?
Fe1 C18 2.047(3) . ?
Fe1 C17 2.048(3) . ?
Fe1 C13 2.049(3) . ?
Fe1 C20 2.051(3) . ?
Fe1 C19 2.053(3) . ?
Fe1 C14 2.060(3) . ?
P1 C43 1.820(3) . ?
P1 C37 1.821(3) . ?
P1 C31 1.823(3) . ?
N1 C1 1.298(3) . ?
N1 C11 1.431(3) . ?
N1 C21 1.490(3) . ?
N2 C10 1.481(3) . ?
N2 C9 1.487(3) . ?
N2 C8 1.490(3) . ?
C1 C2 1.479(4) . ?
C2 C7 1.387(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.513(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.426(4) . ?
C11 C15 1.435(4) . ?
C12 C13 1.419(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.414(4) . ?
C16 C17 1.417(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C36 1.386(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.393(4) . ?
C37 C38 1.396(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.393(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F4 1.377(4) . ?
B1 F1 1.383(4) . ?
B1 F2 1.384(4) . ?
B1 F3 1.391(4) . ?
C1S Cl2S 1.746(4) . ?
C1S Cl1S 1.747(4) . ?
C1S Cl3S 1.751(4) . ?
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
C1 Pd1 N2 86.76(9) . . ?
C1 Pd1 P1 93.84(7) . . ?
N2 Pd1 P1 172.44(6) . . ?
C1 Pd1 Cl1 178.52(7) . . ?
N2 Pd1 Cl1 91.77(6) . . ?
P1 Pd1 Cl1 87.60(2) . . ?
C11 Fe1 C12 41.16(10) . . ?
C11 Fe1 C16 109.50(11) . . ?
C12 Fe1 C16 120.21(12) . . ?
C11 Fe1 C15 41.25(10) . . ?
C12 Fe1 C15 69.52(10) . . ?
C16 Fe1 C15 128.17(12) . . ?
C11 Fe1 C18 162.99(12) . . ?
C12 Fe1 C18 124.24(12) . . ?
C16 Fe1 C18 68.08(13) . . ?
C15 Fe1 C18 153.37(13) . . ?
C11 Fe1 C17 126.83(12) . . ?
C12 Fe1 C17 106.70(11) . . ?
C16 Fe1 C17 40.52(13) . . ?
C15 Fe1 C17 165.33(13) . . ?
C18 Fe1 C17 40.44(13) . . ?
C11 Fe1 C13 68.40(11) . . ?
C12 Fe1 C13 40.73(11) . . ?
C16 Fe1 C13 153.91(12) . . ?
C15 Fe1 C13 68.53(11) . . ?
C18 Fe1 C13 105.94(12) . . ?
C17 Fe1 C13 118.46(12) . . ?
C11 Fe1 C20 121.86(11) . . ?
C12 Fe1 C20 155.78(12) . . ?
C16 Fe1 C20 40.41(11) . . ?
C15 Fe1 C20 109.28(11) . . ?
C18 Fe1 C20 68.03(12) . . ?
C17 Fe1 C20 68.02(12) . . ?
C13 Fe1 C20 163.00(12) . . ?
C11 Fe1 C19 155.83(11) . . ?
C12 Fe1 C19 161.66(11) . . ?
C16 Fe1 C19 67.89(12) . . ?
C15 Fe1 C19 120.09(11) . . ?
C18 Fe1 C19 40.41(12) . . ?
C17 Fe1 C19 67.90(12) . . ?
C13 Fe1 C19 124.96(12) . . ?
C20 Fe1 C19 40.35(11) . . ?
C11 Fe1 C14 67.97(11) . . ?
C12 Fe1 C14 68.39(11) . . ?
C16 Fe1 C14 164.96(12) . . ?
C15 Fe1 C14 40.18(11) . . ?
C18 Fe1 C14 118.85(13) . . ?
C17 Fe1 C14 152.94(13) . . ?
C13 Fe1 C14 40.41(11) . . ?
C20 Fe1 C14 127.21(12) . . ?
C19 Fe1 C14 107.95(12) . . ?
C43 P1 C37 103.73(12) . . ?
C43 P1 C31 104.76(12) . . ?
C37 P1 C31 109.83(12) . . ?
C43 P1 Pd1 115.56(8) . . ?
C37 P1 Pd1 115.81(9) . . ?
C31 P1 Pd1 106.60(9) . . ?
C1 N1 C11 123.5(2) . . ?
C1 N1 C21 122.6(2) . . ?
C11 N1 C21 113.8(2) . . ?
C10 N2 C9 109.0(2) . . ?
C10 N2 C8 108.1(2) . . ?
C9 N2 C8 108.1(2) . . ?
C10 N2 Pd1 110.18(17) . . ?
C9 N2 Pd1 107.90(17) . . ?
C8 N2 Pd1 113.50(15) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 Pd1 128.23(19) . . ?
C2 C1 Pd1 110.84(17) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 124.8(2) . . ?
C3 C2 C1 115.1(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 122.4(3) . . ?
C2 C3 C8 118.1(2) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.6(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N2 C8 C3 111.7(2) . . ?
N2 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 127.4(2) . . ?
C12 C11 C15 108.6(2) . . ?
N1 C11 C15 124.0(2) . . ?
C12 C11 Fe1 69.49(14) . . ?
N1 C11 Fe1 126.15(18) . . ?
C15 C11 Fe1 70.02(14) . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 Fe1 70.36(15) . . ?
C11 C12 Fe1 69.35(14) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 125.5 . . ?
C14 C13 C12 108.1(3) . . ?
C14 C13 Fe1 70.20(16) . . ?
C12 C13 Fe1 68.91(15) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Fe1 C13 H13 126.5 . . ?
C15 C14 C13 109.1(2) . . ?
C15 C14 Fe1 69.36(16) . . ?
C13 C14 Fe1 69.39(16) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Fe1 C14 H14 127.4 . . ?
C14 C15 C11 106.9(2) . . ?
C14 C15 Fe1 70.46(16) . . ?
C11 C15 Fe1 68.73(14) . . ?
C14 C15 H15 126.6 . . ?
C11 C15 H15 126.6 . . ?
Fe1 C15 H15 125.8 . . ?
C20 C16 C17 108.1(3) . . ?
C20 C16 Fe1 70.08(16) . . ?
C17 C16 Fe1 69.90(18) . . ?
C20 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 125.7 . . ?
C18 C17 C16 107.9(3) . . ?
C18 C17 Fe1 69.75(17) . . ?
C16 C17 Fe1 69.58(16) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 126.2 . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 Fe1 69.82(17) . . ?
C19 C18 Fe1 70.03(16) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 125.7 . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 Fe1 69.74(16) . . ?
C18 C19 Fe1 69.55(16) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.3 . . ?
C16 C20 C19 107.9(3) . . ?
C16 C20 Fe1 69.51(16) . . ?
C19 C20 Fe1 69.91(16) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe1 C20 H20 126.1 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 123.2(2) . . ?
C32 C31 P1 117.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 119.0(3) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42 C37 C38 119.3(2) . . ?
C42 C37 P1 119.9(2) . . ?
C38 C37 P1 120.7(2) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 C43 C44 118.9(2) . . ?
C48 C43 P1 122.1(2) . . ?
C44 C43 P1 118.8(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.8(3) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
F4 B1 F1 107.7(3) . . ?
F4 B1 F2 110.2(3) . . ?
F1 B1 F2 110.6(3) . . ?
F4 B1 F3 110.4(3) . . ?
F1 B1 F3 109.6(3) . . ?
F2 B1 F3 108.4(3) . . ?
Cl2S C1S Cl1S 110.2(2) . . ?
Cl2S C1S Cl3S 110.9(2) . . ?
Cl1S C1S Cl3S 108.6(2) . . ?
Cl2S C1S H1S 109.1 . . ?
Cl1S C1S H1S 109.1 . . ?
Cl3S C1S H1S 109.1 . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -1.145
_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_mf21
_database_code_depnum_ccdc_archive 'CCDC 2288865'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C22 H27 Cl Fe N P Pd S'
_chemical_formula_sum            'C22 H27 Cl Fe N P Pd S'
_chemical_formula_weight         566.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   8.9162(5)
_cell_length_b                   17.4114(9)
_cell_length_c                   15.0731(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.774(2)
_cell_angle_gamma                90
_cell_volume                     2262.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.725
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.64
_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         '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            18721
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4427
_reflns_number_gt                4165
_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 v2019.1.0.1'
_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-2017/1 (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)+(0.0195P)²+3.4680P] 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         4427
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Pd1 Pd 0.24088(2) 0.75022(2) 0.55044(2) 0.01502(6) Uani 1 1 d . . . . .
Fe1 Fe 0.52163(4) 0.54243(2) 0.73662(2) 0.01620(8) Uani 1 1 d . . . . .
Cl1 Cl 0.04934(7) 0.83582(3) 0.58333(4) 0.02773(13) Uani 1 1 d . . . . .
P1 P 0.04880(7) 0.67120(3) 0.47363(4) 0.02018(12) Uani 1 1 d . . . . .
S1 S 0.44468(7) 0.83400(3) 0.62699(4) 0.02187(12) Uani 1 1 d . . . . .
N1 N 0.4526(2) 0.61720(11) 0.54490(12) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.4007(3) 0.68355(12) 0.51787(14) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.4687(3) 0.72560(13) 0.45109(15) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.5629(3) 0.78986(14) 0.48079(16) 0.0231(5) Uani 1 1 d . . . . .
C4 C 0.6140(3) 0.83299(15) 0.41668(19) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.675497 0.877425 0.436005 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5765(3) 0.81206(16) 0.32480(19) 0.0340(6) Uani 1 1 d . . . . .
H5 H 0.610592 0.842694 0.281554 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4897(3) 0.74668(15) 0.29617(17) 0.0302(6) Uani 1 1 d . . . . .
H6 H 0.467820 0.731008 0.233814 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4348(3) 0.70410(14) 0.35906(16) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.373339 0.659757 0.339142 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6085(3) 0.80883(15) 0.58102(17) 0.0270(5) Uani 1 1 d . . . . .
H8A H 0.682363 0.852354 0.591178 0.032 Uiso 1 1 calc R U . . .
H8B H 0.662748 0.764094 0.615281 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3942(3) 0.92653(14) 0.57396(19) 0.0310(6) Uani 1 1 d . . . . .
H9A H 0.473079 0.964318 0.602808 0.046 Uiso 1 1 calc R U . . .
H9B H 0.293070 0.942546 0.581907 0.046 Uiso 1 1 calc R U . . .
H9C H 0.389069 0.923009 0.508364 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3952(2) 0.57459(13) 0.60862(14) 0.0172(4) Uani 1 1 d . . . . .
C12 C 0.4089(3) 0.49269(13) 0.61521(15) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.453850 0.460478 0.578091 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3434(3) 0.46810(13) 0.68708(16) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.336345 0.416495 0.706082 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2901(3) 0.53413(14) 0.72565(16) 0.0244(5) Uani 1 1 d . . . . .
H14 H 0.241459 0.534086 0.774870 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3221(3) 0.60037(13) 0.67791(15) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.299243 0.652075 0.689754 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7511(3) 0.56556(19) 0.7515(2) 0.0402(7) Uani 1 1 d . . . . .
H16 H 0.798323 0.577493 0.703392 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7325(3) 0.49143(16) 0.78467(18) 0.0320(6) Uani 1 1 d . . . . .
H17 H 0.764873 0.444616 0.762990 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6568(3) 0.49936(16) 0.85621(17) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.629459 0.458817 0.891254 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6294(3) 0.57846(17) 0.86600(18) 0.0362(6) Uani 1 1 d . . . . .
H19 H 0.579910 0.600525 0.908745 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6880(3) 0.61859(17) 0.8017(2) 0.0427(7) Uani 1 1 d . . . . .
H20 H 0.685341 0.672720 0.793495 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0895(3) 0.57959(15) 0.42728(19) 0.0324(6) Uani 1 1 d . . . . .
H31A H -0.008001 0.555727 0.393684 0.049 Uiso 1 1 calc R U . . .
H31B H 0.142314 0.545811 0.477589 0.049 Uiso 1 1 calc R U . . .
H31C H 0.156204 0.587748 0.385543 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0865(3) 0.64615(17) 0.5404(2) 0.0362(6) Uani 1 1 d . . . . .
H32A H -0.122426 0.693007 0.564550 0.054 Uiso 1 1 calc R U . . .
H32B H -0.034909 0.612823 0.591447 0.054 Uiso 1 1 calc R U . . .
H32C H -0.175442 0.619063 0.501261 0.054 Uiso 1 1 calc R U . . .
C33 C -0.0660(3) 0.72072(16) 0.37377(19) 0.0374(6) Uani 1 1 d . . . . .
H33A H -0.158548 0.690306 0.346063 0.056 Uiso 1 1 calc R U . . .
H33B H -0.004258 0.727670 0.329067 0.056 Uiso 1 1 calc R U . . .
H33C H -0.097299 0.771028 0.392051 0.056 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 C1 1.994(2) . ?
Pd1 P1 2.2705(6) . ?
Pd1 S1 2.3857(6) . ?
Pd1 Cl1 2.4116(6) . ?
Fe1 C14 2.034(2) . ?
Fe1 C13 2.038(2) . ?
Fe1 C17 2.038(3) . ?
Fe1 C18 2.039(2) . ?
Fe1 C15 2.040(2) . ?
Fe1 C16 2.041(3) . ?
Fe1 C19 2.041(2) . ?
Fe1 C12 2.042(2) . ?
Fe1 C20 2.044(3) . ?
Fe1 C11 2.049(2) . ?
P1 C33 1.809(3) . ?
P1 C32 1.810(3) . ?
P1 C31 1.815(3) . ?
S1 C9 1.804(3) . ?
S1 C8 1.822(3) . ?
N1 C1 1.272(3) . ?
N1 C11 1.409(3) . ?
C1 C2 1.493(3) . ?
C2 C7 1.394(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.433(3) . ?
C11 C15 1.437(3) . ?
C12 C13 1.422(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.399(5) . ?
C16 C17 1.409(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C1 Pd1 P1 90.87(6) . . ?
C1 Pd1 S1 88.34(6) . . ?
P1 Pd1 S1 178.30(2) . . ?
C1 Pd1 Cl1 176.80(6) . . ?
P1 Pd1 Cl1 89.87(2) . . ?
S1 Pd1 Cl1 90.84(2) . . ?
C14 Fe1 C13 40.93(10) . . ?
C14 Fe1 C17 145.41(11) . . ?
C13 Fe1 C17 114.59(10) . . ?
C14 Fe1 C18 113.87(10) . . ?
C13 Fe1 C18 108.68(10) . . ?
C17 Fe1 C18 40.68(11) . . ?
C14 Fe1 C15 40.98(9) . . ?
C13 Fe1 C15 69.07(9) . . ?
C17 Fe1 C15 173.18(11) . . ?
C18 Fe1 C15 144.97(10) . . ?
C14 Fe1 C16 172.50(12) . . ?
C13 Fe1 C16 146.30(12) . . ?
C17 Fe1 C16 40.42(12) . . ?
C18 Fe1 C16 67.99(11) . . ?
C15 Fe1 C16 133.55(11) . . ?
C14 Fe1 C19 108.69(11) . . ?
C13 Fe1 C19 132.73(11) . . ?
C17 Fe1 C19 68.12(11) . . ?
C18 Fe1 C19 40.53(11) . . ?
C15 Fe1 C19 114.11(10) . . ?
C16 Fe1 C19 67.64(12) . . ?
C14 Fe1 C12 68.88(10) . . ?
C13 Fe1 C12 40.78(9) . . ?
C17 Fe1 C12 109.41(10) . . ?
C18 Fe1 C12 132.93(10) . . ?
C15 Fe1 C12 69.24(9) . . ?
C16 Fe1 C12 115.65(11) . . ?
C19 Fe1 C12 172.25(11) . . ?
C14 Fe1 C20 133.03(12) . . ?
C13 Fe1 C20 172.06(12) . . ?
C17 Fe1 C20 67.75(12) . . ?
C18 Fe1 C20 67.75(11) . . ?
C15 Fe1 C20 109.46(11) . . ?
C16 Fe1 C20 40.07(13) . . ?
C19 Fe1 C20 40.07(12) . . ?
C12 Fe1 C20 146.74(12) . . ?
C14 Fe1 C11 68.87(9) . . ?
C13 Fe1 C11 68.78(9) . . ?
C17 Fe1 C11 133.62(10) . . ?
C18 Fe1 C11 172.94(10) . . ?
C15 Fe1 C11 41.14(8) . . ?
C16 Fe1 C11 110.19(10) . . ?
C19 Fe1 C11 145.88(11) . . ?
C12 Fe1 C11 40.99(9) . . ?
C20 Fe1 C11 115.61(11) . . ?
C33 P1 C32 105.17(15) . . ?
C33 P1 C31 102.99(13) . . ?
C32 P1 C31 103.25(13) . . ?
C33 P1 Pd1 109.19(10) . . ?
C32 P1 Pd1 112.68(10) . . ?
C31 P1 Pd1 122.00(9) . . ?
C9 S1 C8 100.36(13) . . ?
C9 S1 Pd1 104.99(8) . . ?
C8 S1 Pd1 104.75(8) . . ?
C1 N1 C11 122.03(19) . . ?
N1 C1 C2 118.95(19) . . ?
N1 C1 Pd1 132.40(17) . . ?
C2 C1 Pd1 108.61(15) . . ?
C7 C2 C3 119.5(2) . . ?
C7 C2 C1 121.2(2) . . ?
C3 C2 C1 119.3(2) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C8 122.0(2) . . ?
C2 C3 C8 119.0(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C3 C8 S1 113.51(16) . . ?
C3 C8 H8A 108.9 . . ?
S1 C8 H8A 108.9 . . ?
C3 C8 H8B 108.9 . . ?
S1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C11 C12 122.1(2) . . ?
N1 C11 C15 129.9(2) . . ?
C12 C11 C15 107.87(19) . . ?
N1 C11 Fe1 125.27(15) . . ?
C12 C11 Fe1 69.27(12) . . ?
C15 C11 Fe1 69.11(12) . . ?
C13 C12 C11 108.0(2) . . ?
C13 C12 Fe1 69.45(13) . . ?
C11 C12 Fe1 69.74(12) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.4 . . ?
C12 C13 C14 108.2(2) . . ?
C12 C13 Fe1 69.78(13) . . ?
C14 C13 Fe1 69.37(13) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 126.5 . . ?
C13 C14 C15 108.4(2) . . ?
C13 C14 Fe1 69.70(13) . . ?
C15 C14 Fe1 69.76(13) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 126.3 . . ?
C14 C15 C11 107.5(2) . . ?
C14 C15 Fe1 69.26(13) . . ?
C11 C15 Fe1 69.74(12) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe1 C15 H15 126.3 . . ?
C20 C16 C17 108.2(3) . . ?
C20 C16 Fe1 70.10(16) . . ?
C17 C16 Fe1 69.70(15) . . ?
C20 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 125.9 . . ?
C16 C17 C18 107.6(2) . . ?
C16 C17 Fe1 69.88(16) . . ?
C18 C17 Fe1 69.68(14) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Fe1 C17 H17 125.8 . . ?
C19 C18 C17 107.6(2) . . ?
C19 C18 Fe1 69.81(15) . . ?
C17 C18 Fe1 69.63(14) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
Fe1 C18 H18 126.0 . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 Fe1 70.09(15) . . ?
C18 C19 Fe1 69.66(14) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 125.8 . . ?
C16 C20 C19 108.5(3) . . ?
C16 C20 Fe1 69.83(16) . . ?
C19 C20 Fe1 69.83(15) . . ?
C16 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Fe1 C20 H20 126.2 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_mf23
_database_code_depnum_ccdc_archive 'CCDC 2288869'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-06 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         'C23 H30 Cl Fe N P Pd S, B F4'
_chemical_formula_sum            'C23 H30 B Cl F4 Fe N P Pd S'
_chemical_formula_weight         668.02

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'
S S 0.1246 0.1234 '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                   14.7586(6)
_cell_length_b                   10.3653(4)
_cell_length_c                   17.0751(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.6840(10)
_cell_angle_gamma                90
_cell_volume                     2588.65(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.543
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.94
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            60275
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         27.523
_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             5951
_reflns_number_gt                5683
_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 vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0290P)²+12.9749P] 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         5951
_refine_ls_number_parameters     332
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Pd1 Pd 0.16787(2) 0.72567(3) 0.50631(2) 0.02210(9) Uani 1 1 d . . . . .
Fe1 Fe 0.20347(4) 0.45942(5) 0.28683(3) 0.02637(13) Uani 1 1 d . . . . .
Cl1 Cl 0.02601(7) 0.79558(10) 0.53859(7) 0.0340(2) Uani 1 1 d . . . . .
P1 P 0.18530(6) 0.91700(9) 0.44500(5) 0.02080(18) Uani 1 1 d . . . . .
N1 N 0.3132(2) 0.6156(3) 0.42344(19) 0.0266(7) Uani 1 1 d . . . . .
C1 C 0.2885(2) 0.6626(3) 0.4882(2) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.3507(3) 0.6538(4) 0.5634(2) 0.0287(8) Uani 1 1 d . . . . .
C3 C 0.3332(3) 0.5513(5) 0.6142(3) 0.0421(11) Uani 1 1 d . . . . .
C4 C 0.3848(4) 0.5457(7) 0.6883(3) 0.0595(17) Uani 1 1 d . . . . .
H4 H 0.374937 0.477249 0.723182 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4496(5) 0.6371(8) 0.7119(3) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.483227 0.632123 0.763277 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4669(4) 0.7373(6) 0.6616(3) 0.0584(16) Uani 1 1 d . . . . .
H6 H 0.512383 0.799814 0.678632 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4171(3) 0.7457(5) 0.5859(3) 0.0361(9) Uani 1 1 d . . . . .
H7 H 0.428654 0.813075 0.550867 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2611(4) 0.4517(5) 0.5859(3) 0.0487(13) Uani 1 1 d . . . . .
H8A H 0.260197 0.385341 0.627429 0.058 Uiso 1 1 calc R U . A 1
H8B H 0.278593 0.408586 0.538392 0.058 Uiso 1 1 calc R U . A 1
S1 S 0.14606(8) 0.51747(11) 0.56172(7) 0.0285(4) Uani 0.834(4) 1 d . . P B 1
C9 C 0.1230(5) 0.5517(5) 0.6609(3) 0.0435(14) Uani 0.834(4) 1 d . . P B 1
H9A H 0.116830 0.470466 0.689050 0.065 Uiso 0.834(4) 1 calc R U P B 1
H9B H 0.066075 0.601092 0.658565 0.065 Uiso 0.834(4) 1 calc R U P B 1
H9C H 0.173508 0.602046 0.688736 0.065 Uiso 0.834(4) 1 calc R U P B 1
S1D S 0.1630(4) 0.5726(5) 0.6137(3) 0.0217(17) Uani 0.166(4) 1 d . . P B 2
C9D C 0.0848(17) 0.455(2) 0.5678(16) 0.032(5) Uani 0.166(4) 1 d . U P B 2
H9D1 H 0.100003 0.434951 0.514951 0.049 Uiso 0.166(4) 1 calc R U P B 2
H9D2 H 0.022379 0.488679 0.563419 0.049 Uiso 0.166(4) 1 calc R U P B 2
H9D3 H 0.089287 0.376040 0.599857 0.049 Uiso 0.166(4) 1 calc R U P B 2
C11 C 0.2548(3) 0.6153(4) 0.3488(2) 0.0319(9) Uani 1 1 d . . . . .
C12 C 0.2884(4) 0.6124(4) 0.2743(3) 0.0420(11) Uani 1 1 d . . . . .
H12 H 0.350549 0.607745 0.265725 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2111(5) 0.6176(4) 0.2158(3) 0.0555(16) Uani 1 1 d . . . . .
H13 H 0.212920 0.617599 0.160359 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1317(4) 0.6229(4) 0.2519(3) 0.0529(15) Uani 1 1 d . . . . .
H14 H 0.070897 0.627441 0.225456 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1578(3) 0.6203(4) 0.3354(3) 0.0411(11) Uani 1 1 d . . . . .
H15 H 0.117775 0.621567 0.374600 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2520(3) 0.2940(4) 0.3436(3) 0.0333(9) Uani 1 1 d . . . . .
H16 H 0.296241 0.288678 0.389273 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2702(3) 0.2934(4) 0.2644(3) 0.0380(10) Uani 1 1 d . . . . .
H17 H 0.328631 0.288109 0.247141 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1856(4) 0.3023(4) 0.2159(3) 0.0447(12) Uani 1 1 d . . . . .
H18 H 0.177215 0.303726 0.159786 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1157(3) 0.3085(4) 0.2639(3) 0.0448(12) Uani 1 1 d . . . . .
H19 H 0.052040 0.314884 0.246125 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1566(3) 0.3038(5) 0.3429(3) 0.0417(11) Uani 1 1 d . . . . .
H20 H 0.125435 0.306656 0.388075 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4048(3) 0.5512(5) 0.4215(3) 0.0478(12) Uani 1 1 d . . . . .
H21A H 0.448931 0.614873 0.407454 0.072 Uiso 1 1 calc R U . . .
H21B H 0.398275 0.481821 0.382163 0.072 Uiso 1 1 calc R U . . .
H21C H 0.426447 0.515043 0.473708 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1865(3) 1.0484(4) 0.5143(2) 0.0300(8) Uani 1 1 d . . . . .
H31A H 0.240172 1.040465 0.554540 0.045 Uiso 1 1 calc R U . . .
H31B H 0.130843 1.045526 0.539768 0.045 Uiso 1 1 calc R U . . .
H31C H 0.189175 1.130499 0.486287 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2839(3) 0.9420(4) 0.3949(3) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.280492 1.027805 0.370525 0.050 Uiso 1 1 calc R U . . .
H32B H 0.285246 0.876173 0.353905 0.050 Uiso 1 1 calc R U . . .
H32C H 0.339574 0.935777 0.433048 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0896(3) 0.9482(4) 0.3694(2) 0.0319(9) Uani 1 1 d . . . . .
H33A H 0.032370 0.940916 0.392310 0.048 Uiso 1 1 calc R U . . .
H33B H 0.089703 0.885210 0.326626 0.048 Uiso 1 1 calc R U . . .
H33C H 0.094915 1.035452 0.348348 0.048 Uiso 1 1 calc R U . . .
B1 B 0.4263(4) 0.1745(7) 0.5774(4) 0.0516(15) Uani 1 1 d . . . . .
F1 F 0.3883(4) 0.0600(6) 0.6042(5) 0.159(3) Uani 1 1 d . . . . .
F2 F 0.3854(3) 0.2287(6) 0.5094(2) 0.0987(17) Uani 1 1 d . . . . .
F3 F 0.4070(4) 0.2506(6) 0.6367(3) 0.133(3) Uani 1 1 d . . . . .
F4 F 0.5156(2) 0.1622(5) 0.5822(2) 0.0742(12) 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
Pd1 C1 1.960(4) . ?
Pd1 P1 2.2731(9) . ?
Pd1 Cl1 2.3496(9) . ?
Pd1 S1 2.3952(11) . ?
Pd1 S1D 2.432(5) . ?
Fe1 C15 2.018(4) . ?
Fe1 C11 2.023(4) . ?
Fe1 C18 2.026(4) . ?
Fe1 C19 2.035(5) . ?
Fe1 C20 2.043(4) . ?
Fe1 C17 2.044(4) . ?
Fe1 C14 2.045(5) . ?
Fe1 C12 2.049(5) . ?
Fe1 C16 2.051(4) . ?
Fe1 C13 2.052(5) . ?
P1 C31 1.802(4) . ?
P1 C32 1.803(4) . ?
P1 C33 1.811(4) . ?
N1 C1 1.304(5) . ?
N1 C11 1.440(5) . ?
N1 C21 1.511(5) . ?
C1 C2 1.478(5) . ?
C2 C7 1.384(6) . ?
C2 C3 1.417(6) . ?
C3 C4 1.387(7) . ?
C3 C8 1.515(8) . ?
C4 C5 1.368(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 S1 1.824(5) . ?
C8 S1D 2.019(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S1 C9 1.806(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S1D C9D 1.79(2) . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C11 C15 1.421(6) . ?
C11 C12 1.426(6) . ?
C12 C13 1.414(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.409(7) . ?
C16 C17 1.414(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F4 1.317(7) . ?
B1 F3 1.345(8) . ?
B1 F2 1.356(7) . ?
B1 F1 1.415(9) . ?

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
C1 Pd1 P1 93.27(11) . . ?
C1 Pd1 Cl1 175.39(11) . . ?
P1 Pd1 Cl1 89.90(4) . . ?
C1 Pd1 S1 86.26(11) . . ?
P1 Pd1 S1 175.88(4) . . ?
Cl1 Pd1 S1 90.81(4) . . ?
C1 Pd1 S1D 91.19(16) . . ?
P1 Pd1 S1D 158.84(14) . . ?
Cl1 Pd1 S1D 84.67(13) . . ?
C15 Fe1 C11 41.18(18) . . ?
C15 Fe1 C18 152.4(2) . . ?
C11 Fe1 C18 164.8(2) . . ?
C15 Fe1 C19 118.3(2) . . ?
C11 Fe1 C19 154.0(2) . . ?
C18 Fe1 C19 40.4(2) . . ?
C15 Fe1 C20 107.9(2) . . ?
C11 Fe1 C20 120.81(19) . . ?
C18 Fe1 C20 67.7(2) . . ?
C19 Fe1 C20 40.2(2) . . ?
C15 Fe1 C17 165.59(19) . . ?
C11 Fe1 C17 127.92(19) . . ?
C18 Fe1 C17 40.4(2) . . ?
C19 Fe1 C17 68.1(2) . . ?
C20 Fe1 C17 67.97(18) . . ?
C15 Fe1 C14 41.11(19) . . ?
C11 Fe1 C14 68.53(18) . . ?
C18 Fe1 C14 118.11(19) . . ?
C19 Fe1 C14 106.8(2) . . ?
C20 Fe1 C14 126.6(2) . . ?
C17 Fe1 C14 152.5(2) . . ?
C15 Fe1 C12 69.3(2) . . ?
C11 Fe1 C12 40.98(17) . . ?
C18 Fe1 C12 126.3(2) . . ?
C19 Fe1 C12 163.1(2) . . ?
C20 Fe1 C12 155.4(2) . . ?
C17 Fe1 C12 108.4(2) . . ?
C14 Fe1 C12 68.2(2) . . ?
C15 Fe1 C16 127.69(19) . . ?
C11 Fe1 C16 109.76(17) . . ?
C18 Fe1 C16 67.62(18) . . ?
C19 Fe1 C16 67.75(18) . . ?
C20 Fe1 C16 40.27(18) . . ?
C17 Fe1 C16 40.39(18) . . ?
C14 Fe1 C16 164.9(2) . . ?
C12 Fe1 C16 121.1(2) . . ?
C15 Fe1 C13 68.3(2) . . ?
C11 Fe1 C13 67.96(18) . . ?
C18 Fe1 C13 107.59(19) . . ?
C19 Fe1 C13 125.7(2) . . ?
C20 Fe1 C13 163.1(2) . . ?
C17 Fe1 C13 119.7(2) . . ?
C14 Fe1 C13 39.9(3) . . ?
C12 Fe1 C13 40.3(2) . . ?
C16 Fe1 C13 154.7(2) . . ?
C31 P1 C32 105.4(2) . . ?
C31 P1 C33 105.74(19) . . ?
C32 P1 C33 103.8(2) . . ?
C31 P1 Pd1 110.40(14) . . ?
C32 P1 Pd1 119.50(14) . . ?
C33 P1 Pd1 111.02(15) . . ?
C1 N1 C11 123.3(3) . . ?
C1 N1 C21 122.4(3) . . ?
C11 N1 C21 114.3(3) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 Pd1 128.4(3) . . ?
C2 C1 Pd1 110.8(3) . . ?
C7 C2 C3 121.7(4) . . ?
C7 C2 C1 122.2(4) . . ?
C3 C2 C1 115.8(4) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 C8 122.6(5) . . ?
C2 C3 C8 119.5(4) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 118.6(5) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C3 C8 S1 114.2(3) . . ?
C3 C8 S1D 89.8(3) . . ?
C3 C8 H8A 108.7 . . ?
S1 C8 H8A 108.7 . . ?
C3 C8 H8B 108.7 . . ?
S1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 S1 C8 98.5(3) . . ?
C9 S1 Pd1 104.21(18) . . ?
C8 S1 Pd1 104.81(16) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9D S1D C8 85.0(9) . . ?
C9D S1D Pd1 101.4(9) . . ?
C8 S1D Pd1 97.6(2) . . ?
S1D C9D H9D1 109.5 . . ?
S1D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
S1D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C15 C11 C12 108.6(4) . . ?
C15 C11 N1 127.9(4) . . ?
C12 C11 N1 123.5(4) . . ?
C15 C11 Fe1 69.2(2) . . ?
C12 C11 Fe1 70.5(3) . . ?
N1 C11 Fe1 127.1(3) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 Fe1 69.9(3) . . ?
C11 C12 Fe1 68.5(3) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
Fe1 C12 H12 126.4 . . ?
C14 C13 C12 109.5(4) . . ?
C14 C13 Fe1 69.8(3) . . ?
C12 C13 Fe1 69.7(3) . . ?
C14 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
Fe1 C13 H13 126.8 . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 Fe1 70.4(3) . . ?
C15 C14 Fe1 68.4(2) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 126.8 . . ?
C11 C15 C14 107.1(5) . . ?
C11 C15 Fe1 69.6(2) . . ?
C14 C15 Fe1 70.5(3) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Fe1 C15 H15 125.1 . . ?
C20 C16 C17 108.0(4) . . ?
C20 C16 Fe1 69.6(2) . . ?
C17 C16 Fe1 69.5(2) . . ?
C20 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 126.5 . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 Fe1 69.1(2) . . ?
C16 C17 Fe1 70.1(2) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
Fe1 C17 H17 126.0 . . ?
C19 C18 C17 108.9(4) . . ?
C19 C18 Fe1 70.1(3) . . ?
C17 C18 Fe1 70.5(3) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 125.4 . . ?
C18 C19 C20 107.7(4) . . ?
C18 C19 Fe1 69.4(3) . . ?
C20 C19 Fe1 70.2(3) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe1 C19 H19 125.8 . . ?
C19 C20 C16 108.2(4) . . ?
C19 C20 Fe1 69.6(3) . . ?
C16 C20 Fe1 70.2(2) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe1 C20 H20 125.9 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F4 B1 F3 108.7(6) . . ?
F4 B1 F2 114.9(6) . . ?
F3 B1 F2 106.7(5) . . ?
F4 B1 F1 109.6(5) . . ?
F3 B1 F1 96.6(6) . . ?
F2 B1 F1 118.4(6) . . ?

_refine_diff_density_max         1.735
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.111

