# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_03HUR354
_audit_block_doi                 10.5517/cc79s09
_database_code_depnum_ccdc_archive 'CCDC 217930'
_audit_update_record             
;
2003-08-21 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Fe1 N1 P1'
_chemical_formula_weight         413.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.451(2)
_cell_length_b                   16.791(3)
_cell_length_c                   28.187(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.68(3)
_cell_angle_gamma                90.00
_cell_volume                     3999.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.984

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi + omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39008
_diffrn_reflns_av_R_equivalents  0.1927
_diffrn_reflns_av_sigmaI/netI    0.2424
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.43
_reflns_number_total             8169
_reflns_number_gt                3427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8169
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_restrained_S_all      0.766
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30931(8) 0.37420(5) 0.46720(3) 0.0283(2) Uani 1 d . . .
Fe2 Fe 0.33589(9) 0.32625(5) 0.20504(3) 0.0296(2) Uani 1 d . . .
P1 P -0.01424(16) 0.25896(9) 0.44093(5) 0.0286(4) Uani 1 d . . .
P2 P 0.00515(17) 0.20804(10) 0.20506(5) 0.0328(4) Uani 1 d . . .
N1 N 0.2424(5) 0.4951(3) 0.38118(16) 0.0364(12) Uani 1 d . . .
N2 N 0.2387(6) 0.4175(3) 0.11064(16) 0.0436(14) Uani 1 d . . .
C1 C 0.2401(6) 0.2850(4) 0.51165(18) 0.0324(14) Uani 1 d . . .
H1 H 0.2798 0.2333 0.5124 0.039 Uiso 1 calc R . .
C2 C 0.2982(6) 0.3503(4) 0.53798(18) 0.0333(15) Uani 1 d . . .
H2 H 0.3834 0.3488 0.5592 0.040 Uiso 1 calc R . .
C3 C 0.2061(6) 0.4187(4) 0.52702(18) 0.0340(15) Uani 1 d . . .
H3 H 0.2200 0.4695 0.5395 0.041 Uiso 1 calc R . .
C4 C 0.0891(6) 0.3951(3) 0.49345(19) 0.0309(14) Uani 1 d . . .
H4 H 0.0121 0.4280 0.4801 0.037 Uiso 1 calc R . .
C5 C 0.1090(6) 0.3124(3) 0.48351(17) 0.0255(13) Uani 1 d . . .
C6 C 0.4565(6) 0.4596(4) 0.44011(19) 0.0345(15) Uani 1 d . . .
H6 H 0.4743 0.5093 0.4538 0.041 Uiso 1 calc R . .
C7 C 0.5402(7) 0.3883(4) 0.4508(2) 0.0443(17) Uani 1 d . . .
H7 H 0.6250 0.3836 0.4720 0.053 Uiso 1 calc R . .
C8 C 0.4737(7) 0.3268(4) 0.4243(2) 0.0447(17) Uani 1 d . . .
H8 H 0.5063 0.2739 0.4248 0.054 Uiso 1 calc R . .
C9 C 0.3496(7) 0.3577(4) 0.39646(19) 0.0353(15) Uani 1 d . . .
H9 H 0.2842 0.3287 0.3761 0.042 Uiso 1 calc R . .
C10 C 0.3410(6) 0.4415(4) 0.40481(19) 0.0325(15) Uani 1 d . . .
C11 C 0.0993(6) 0.1677(3) 0.43103(18) 0.0276(14) Uani 1 d . . .
C12 C 0.1170(6) 0.1073(3) 0.46495(19) 0.0315(14) Uani 1 d . . .
H12 H 0.0713 0.1138 0.4945 0.038 Uiso 1 calc R . .
C13 C 0.1998(6) 0.0389(4) 0.4558(2) 0.0389(16) Uani 1 d . . .
H13 H 0.2110 0.0002 0.4792 0.047 Uiso 1 calc R . .
C14 C 0.2672(6) 0.0270(4) 0.4114(2) 0.0409(16) Uani 1 d . . .
H14 H 0.3237 -0.0193 0.4050 0.049 Uiso 1 calc R . .
C15 C 0.2483(6) 0.0857(4) 0.3768(2) 0.0399(16) Uani 1 d . . .
H15 H 0.2915 0.0784 0.3469 0.048 Uiso 1 calc R . .
C16 C 0.1660(6) 0.1544(3) 0.38658(19) 0.0316(14) Uani 1 d . . .
H16 H 0.1544 0.1929 0.3631 0.038 Uiso 1 calc R . .
C17 C -0.1688(6) 0.2187(3) 0.47934(18) 0.0279(14) Uani 1 d . . .
C18 C -0.1886(6) 0.2394(3) 0.52656(19) 0.0370(15) Uani 1 d . . .
H18 H -0.1189 0.2752 0.5408 0.044 Uiso 1 calc R . .
C19 C -0.3110(7) 0.2074(4) 0.5527(2) 0.0462(17) Uani 1 d . . .
H19 H -0.3216 0.2212 0.5845 0.055 Uiso 1 calc R . .
C20 C -0.4171(7) 0.1553(4) 0.5319(2) 0.0453(18) Uani 1 d . . .
H20 H -0.4995 0.1344 0.5496 0.054 Uiso 1 calc R . .
C21 C -0.4011(6) 0.1338(4) 0.4844(2) 0.0463(17) Uani 1 d . . .
H21 H -0.4727 0.0990 0.4701 0.056 Uiso 1 calc R . .
C22 C -0.2776(6) 0.1651(3) 0.4588(2) 0.0368(15) Uani 1 d . . .
H22 H -0.2660 0.1503 0.4272 0.044 Uiso 1 calc R . .
C23 C 0.2233(7) 0.5719(4) 0.4043(2) 0.0545(19) Uani 1 d . . .
H23A H 0.1766 0.5642 0.4349 0.082 Uiso 1 calc R . .
H23B H 0.1558 0.6052 0.3852 0.082 Uiso 1 calc R . .
H23C H 0.3249 0.5968 0.4082 0.082 Uiso 1 calc R . .
C24 C 0.0920(7) 0.4620(4) 0.3641(2) 0.0511(18) Uani 1 d . . .
H24A H 0.1115 0.4142 0.3464 0.077 Uiso 1 calc R . .
H24B H 0.0395 0.5002 0.3441 0.077 Uiso 1 calc R . .
H24C H 0.0262 0.4499 0.3907 0.077 Uiso 1 calc R . .
C25 C 0.2748(6) 0.2596(4) 0.26231(18) 0.0330(14) Uani 1 d . . .
H25 H 0.3110 0.2086 0.2694 0.040 Uiso 1 calc R . .
C26 C 0.3475(7) 0.3316(4) 0.27791(18) 0.0360(15) Uani 1 d . . .
H26 H 0.4383 0.3363 0.2966 0.043 Uiso 1 calc R . .
C27 C 0.2542(7) 0.3945(4) 0.25928(19) 0.0397(16) Uani 1 d . . .
H27 H 0.2735 0.4485 0.2639 0.048 Uiso 1 calc R . .
C28 C 0.1279(7) 0.3625(4) 0.2326(2) 0.0371(15) Uani 1 d . . .
H28 H 0.0503 0.3915 0.2166 0.045 Uiso 1 calc R . .
C29 C 0.1394(6) 0.2771(3) 0.23440(19) 0.0292(14) Uani 1 d . . .
C30 C 0.4763(6) 0.3982(4) 0.16482(19) 0.0368(15) Uani 1 d . . .
H30 H 0.5015 0.4510 0.1715 0.044 Uiso 1 calc R . .
C31 C 0.5606(7) 0.3303(4) 0.1811(2) 0.0388(16) Uani 1 d . . .
H31 H 0.6516 0.3308 0.2000 0.047 Uiso 1 calc R . .
C32 C 0.4826(6) 0.2617(4) 0.16384(19) 0.0368(15) Uani 1 d . . .
H32 H 0.5133 0.2093 0.1694 0.044 Uiso 1 calc R . .
C33 C 0.3511(6) 0.2861(4) 0.13694(19) 0.0351(15) Uani 1 d . . .
H33 H 0.2789 0.2524 0.1220 0.042 Uiso 1 calc R . .
C34 C 0.3458(6) 0.3714(4) 0.13618(19) 0.0339(15) Uani 1 d . . .
C35 C 0.1205(6) 0.1162(4) 0.2110(2) 0.0359(15) Uani 1 d . . .
C36 C 0.1195(6) 0.0684(4) 0.2513(2) 0.0378(16) Uani 1 d . . .
H36 H 0.0563 0.0827 0.2767 0.045 Uiso 1 calc R . .
C37 C 0.2110(7) -0.0004(4) 0.2543(2) 0.0489(18) Uani 1 d . . .
H37 H 0.2077 -0.0320 0.2814 0.059 Uiso 1 calc R . .
C38 C 0.3066(7) -0.0216(4) 0.2171(3) 0.062(2) Uani 1 d . . .
H38 H 0.3695 -0.0670 0.2192 0.075 Uiso 1 calc R . .
C39 C 0.3084(8) 0.0246(4) 0.1769(3) 0.064(2) Uani 1 d . . .
H39 H 0.3725 0.0104 0.1516 0.077 Uiso 1 calc R . .
C40 C 0.2148(7) 0.0926(4) 0.1738(2) 0.0488(18) Uani 1 d . . .
H40 H 0.2157 0.1228 0.1461 0.059 Uiso 1 calc R . .
C41 C -0.1441(6) 0.1952(3) 0.25109(19) 0.0294(14) Uani 1 d . . .
C42 C -0.1504(6) 0.2414(3) 0.29211(19) 0.0334(14) Uani 1 d . . .
H42 H -0.0726 0.2795 0.2978 0.040 Uiso 1 calc R . .
C43 C -0.2705(6) 0.2315(4) 0.3246(2) 0.0415(16) Uani 1 d . . .
H43 H -0.2725 0.2628 0.3518 0.050 Uiso 1 calc R . .
C44 C -0.3855(7) 0.1762(4) 0.3170(2) 0.0445(17) Uani 1 d . . .
H44 H -0.4653 0.1697 0.3391 0.053 Uiso 1 calc R . .
C45 C -0.3844(6) 0.1295(4) 0.2763(2) 0.0461(17) Uani 1 d . . .
H45 H -0.4637 0.0921 0.2710 0.055 Uiso 1 calc R . .
C46 C -0.2626(6) 0.1392(3) 0.2435(2) 0.0364(15) Uani 1 d . . .
H46 H -0.2612 0.1078 0.2163 0.044 Uiso 1 calc R . .
C47 C 0.2207(8) 0.4985(4) 0.1276(2) 0.063(2) Uani 1 d . . .
H47A H 0.1868 0.4977 0.1599 0.094 Uiso 1 calc R . .
H47B H 0.1432 0.5256 0.1083 0.094 Uiso 1 calc R . .
H47C H 0.3203 0.5258 0.1256 0.094 Uiso 1 calc R . .
C48 C 0.0876(7) 0.3801(4) 0.0995(2) 0.0519(18) Uani 1 d . . .
H48A H 0.1053 0.3317 0.0823 0.078 Uiso 1 calc R . .
H48B H 0.0243 0.4156 0.0806 0.078 Uiso 1 calc R . .
H48C H 0.0335 0.3682 0.1284 0.078 Uiso 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.017(5) . ?
Fe1 C7 2.024(5) . ?
Fe1 C2 2.038(5) . ?
Fe1 C4 2.041(5) . ?
Fe1 C5 2.042(5) . ?
Fe1 C1 2.043(5) . ?
Fe1 C9 2.046(5) . ?
Fe1 C3 2.048(5) . ?
Fe1 C6 2.052(5) . ?
Fe1 C10 2.110(5) . ?
Fe2 C32 2.023(5) . ?
Fe2 C31 2.023(5) . ?
Fe2 C28 2.024(5) . ?
Fe2 C25 2.036(5) . ?
Fe2 C27 2.038(5) . ?
Fe2 C33 2.040(5) . ?
Fe2 C29 2.039(5) . ?
Fe2 C30 2.046(5) . ?
Fe2 C26 2.057(5) . ?
Fe2 C34 2.086(5) . ?
P1 C5 1.817(5) . ?
P1 C11 1.831(5) . ?
P1 C17 1.836(5) . ?
P2 C29 1.815(6) . ?
P2 C35 1.831(6) . ?
P2 C41 1.833(5) . ?
N1 C10 1.390(7) . ?
N1 C23 1.455(7) . ?
N1 C24 1.463(7) . ?
N2 C34 1.386(7) . ?
N2 C47 1.449(7) . ?
N2 C48 1.454(7) . ?
C1 C2 1.410(7) . ?
C1 C5 1.432(7) . ?
C2 C3 1.419(7) . ?
C3 C4 1.417(7) . ?
C4 C5 1.426(7) . ?
C6 C10 1.419(8) . ?
C6 C7 1.422(8) . ?
C7 C8 1.391(8) . ?
C8 C9 1.401(8) . ?
C9 C10 1.429(8) . ?
C11 C16 1.397(6) . ?
C11 C12 1.400(7) . ?
C12 C13 1.372(7) . ?
C13 C14 1.395(7) . ?
C14 C15 1.396(8) . ?
C15 C16 1.377(7) . ?
C17 C18 1.388(7) . ?
C17 C22 1.406(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.378(8) . ?
C20 C21 1.396(8) . ?
C21 C22 1.379(7) . ?
C25 C29 1.412(7) . ?
C25 C26 1.423(7) . ?
C26 C27 1.416(8) . ?
C27 C28 1.405(8) . ?
C28 C29 1.438(7) . ?
C30 C31 1.419(8) . ?
C30 C34 1.433(7) . ?
C31 C32 1.410(8) . ?
C32 C33 1.399(7) . ?
C33 C34 1.433(8) . ?
C35 C40 1.382(7) . ?
C35 C36 1.391(8) . ?
C36 C37 1.393(8) . ?
C37 C38 1.379(8) . ?
C38 C39 1.375(9) . ?
C39 C40 1.391(9) . ?
C41 C46 1.389(7) . ?
C41 C42 1.394(7) . ?
C42 C43 1.385(7) . ?
C43 C44 1.358(8) . ?
C44 C45 1.388(8) . ?
C45 C46 1.402(7) . ?

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
C8 Fe1 C7 40.3(2) . . ?
C8 Fe1 C2 123.3(2) . . ?
C7 Fe1 C2 107.6(2) . . ?
C8 Fe1 C4 157.3(3) . . ?
C7 Fe1 C4 161.4(3) . . ?
C2 Fe1 C4 68.1(2) . . ?
C8 Fe1 C5 120.9(3) . . ?
C7 Fe1 C5 156.1(3) . . ?
C2 Fe1 C5 68.4(2) . . ?
C4 Fe1 C5 40.9(2) . . ?
C8 Fe1 C1 106.4(2) . . ?
C7 Fe1 C1 120.6(2) . . ?
C2 Fe1 C1 40.4(2) . . ?
C4 Fe1 C1 68.6(2) . . ?
C5 Fe1 C1 41.0(2) . . ?
C8 Fe1 C9 40.3(2) . . ?
C7 Fe1 C9 67.8(2) . . ?
C2 Fe1 C9 159.6(2) . . ?
C4 Fe1 C9 122.7(2) . . ?
C5 Fe1 C9 107.4(2) . . ?
C1 Fe1 C9 123.4(2) . . ?
C8 Fe1 C3 160.2(3) . . ?
C7 Fe1 C3 124.5(3) . . ?
C2 Fe1 C3 40.6(2) . . ?
C4 Fe1 C3 40.5(2) . . ?
C5 Fe1 C3 68.7(2) . . ?
C1 Fe1 C3 68.6(2) . . ?
C9 Fe1 C3 158.3(2) . . ?
C8 Fe1 C6 68.2(2) . . ?
C7 Fe1 C6 40.8(2) . . ?
C2 Fe1 C6 122.5(2) . . ?
C4 Fe1 C6 125.0(2) . . ?
C5 Fe1 C6 161.2(2) . . ?
C1 Fe1 C6 156.9(2) . . ?
C9 Fe1 C6 67.9(2) . . ?
C3 Fe1 C6 108.5(2) . . ?
C8 Fe1 C10 67.4(2) . . ?
C7 Fe1 C10 67.4(2) . . ?
C2 Fe1 C10 158.3(2) . . ?
C4 Fe1 C10 109.6(2) . . ?
C5 Fe1 C10 125.0(2) . . ?
C1 Fe1 C10 160.7(2) . . ?
C9 Fe1 C10 40.2(2) . . ?
C3 Fe1 C10 123.4(2) . . ?
C6 Fe1 C10 39.8(2) . . ?
C32 Fe2 C31 40.8(2) . . ?
C32 Fe2 C28 157.3(2) . . ?
C31 Fe2 C28 160.1(3) . . ?
C32 Fe2 C25 108.9(2) . . ?
C31 Fe2 C25 122.0(2) . . ?
C28 Fe2 C25 68.4(2) . . ?
C32 Fe2 C27 161.3(3) . . ?
C31 Fe2 C27 123.9(3) . . ?
C28 Fe2 C27 40.5(2) . . ?
C25 Fe2 C27 67.9(2) . . ?
C32 Fe2 C33 40.3(2) . . ?
C31 Fe2 C33 68.2(2) . . ?
C28 Fe2 C33 121.7(2) . . ?
C25 Fe2 C33 125.7(2) . . ?
C27 Fe2 C33 156.6(3) . . ?
C32 Fe2 C29 121.6(2) . . ?
C31 Fe2 C29 157.0(2) . . ?
C28 Fe2 C29 41.5(2) . . ?
C25 Fe2 C29 40.5(2) . . ?
C27 Fe2 C29 68.8(2) . . ?
C33 Fe2 C29 108.0(2) . . ?
C32 Fe2 C30 68.6(2) . . ?
C31 Fe2 C30 40.8(2) . . ?
C28 Fe2 C30 123.2(2) . . ?
C25 Fe2 C30 156.7(2) . . ?
C27 Fe2 C30 106.7(2) . . ?
C33 Fe2 C30 68.3(2) . . ?
C29 Fe2 C30 160.9(2) . . ?
C32 Fe2 C26 125.0(2) . . ?
C31 Fe2 C26 107.3(2) . . ?
C28 Fe2 C26 68.6(2) . . ?
C25 Fe2 C26 40.7(2) . . ?
C27 Fe2 C26 40.5(2) . . ?
C33 Fe2 C26 162.0(3) . . ?
C29 Fe2 C26 69.0(2) . . ?
C30 Fe2 C26 120.4(2) . . ?
C32 Fe2 C34 68.2(2) . . ?
C31 Fe2 C34 68.3(2) . . ?
C28 Fe2 C34 107.0(2) . . ?
C25 Fe2 C34 161.9(2) . . ?
C27 Fe2 C34 120.8(2) . . ?
C33 Fe2 C34 40.6(2) . . ?
C29 Fe2 C34 124.5(2) . . ?
C30 Fe2 C34 40.6(2) . . ?
C26 Fe2 C34 155.7(3) . . ?
C5 P1 C11 102.5(2) . . ?
C5 P1 C17 101.5(2) . . ?
C11 P1 C17 99.2(2) . . ?
C29 P2 C35 99.6(3) . . ?
C29 P2 C41 100.6(2) . . ?
C35 P2 C41 102.0(3) . . ?
C10 N1 C23 115.3(5) . . ?
C10 N1 C24 115.2(5) . . ?
C23 N1 C24 112.5(5) . . ?
C34 N2 C47 115.1(5) . . ?
C34 N2 C48 115.8(5) . . ?
C47 N2 C48 112.4(5) . . ?
C2 C1 C5 107.7(5) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 69.4(3) . . ?
C1 C2 C3 109.2(5) . . ?
C1 C2 Fe1 70.0(3) . . ?
C3 C2 Fe1 70.1(3) . . ?
C4 C3 C2 107.2(5) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 69.3(3) . . ?
C3 C4 C5 108.6(5) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 69.6(3) . . ?
C4 C5 C1 107.3(5) . . ?
C4 C5 P1 122.9(4) . . ?
C1 C5 P1 129.8(4) . . ?
C4 C5 Fe1 69.5(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
P1 C5 Fe1 124.9(3) . . ?
C10 C6 C7 107.8(5) . . ?
C10 C6 Fe1 72.3(3) . . ?
C7 C6 Fe1 68.6(3) . . ?
C8 C7 C6 108.3(6) . . ?
C8 C7 Fe1 69.6(3) . . ?
C6 C7 Fe1 70.6(3) . . ?
C7 C8 C9 108.7(6) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 Fe1 70.9(3) . . ?
C8 C9 C10 108.2(6) . . ?
C8 C9 Fe1 68.7(3) . . ?
C10 C9 Fe1 72.3(3) . . ?
N1 C10 C6 126.9(6) . . ?
N1 C10 C9 126.1(6) . . ?
C6 C10 C9 106.9(5) . . ?
N1 C10 Fe1 131.6(4) . . ?
C6 C10 Fe1 67.9(3) . . ?
C9 C10 Fe1 67.5(3) . . ?
C16 C11 C12 117.1(5) . . ?
C16 C11 P1 119.2(4) . . ?
C12 C11 P1 123.6(4) . . ?
C13 C12 C11 121.9(5) . . ?
C12 C13 C14 120.2(6) . . ?
C13 C14 C15 118.8(5) . . ?
C16 C15 C14 120.3(5) . . ?
C15 C16 C11 121.6(6) . . ?
C18 C17 C22 118.0(5) . . ?
C18 C17 P1 124.6(4) . . ?
C22 C17 P1 117.4(4) . . ?
C19 C18 C17 120.8(6) . . ?
C20 C19 C18 120.4(6) . . ?
C19 C20 C21 120.1(6) . . ?
C22 C21 C20 119.1(6) . . ?
C21 C22 C17 121.6(6) . . ?
C29 C25 C26 109.8(5) . . ?
C29 C25 Fe2 69.8(3) . . ?
C26 C25 Fe2 70.4(3) . . ?
C27 C26 C25 106.5(5) . . ?
C27 C26 Fe2 69.0(3) . . ?
C25 C26 Fe2 68.9(3) . . ?
C28 C27 C26 109.1(5) . . ?
C28 C27 Fe2 69.2(3) . . ?
C26 C27 Fe2 70.5(3) . . ?
C27 C28 C29 108.2(5) . . ?
C27 C28 Fe2 70.3(3) . . ?
C29 C28 Fe2 69.8(3) . . ?
C25 C29 C28 106.3(5) . . ?
C25 C29 P2 128.3(5) . . ?
C28 C29 P2 125.4(4) . . ?
C25 C29 Fe2 69.6(3) . . ?
C28 C29 Fe2 68.7(3) . . ?
P2 C29 Fe2 125.6(3) . . ?
C31 C30 C34 108.0(5) . . ?
C31 C30 Fe2 68.7(3) . . ?
C34 C30 Fe2 71.2(3) . . ?
C32 C31 C30 108.3(5) . . ?
C32 C31 Fe2 69.6(3) . . ?
C30 C31 Fe2 70.5(3) . . ?
C33 C32 C31 108.3(6) . . ?
C33 C32 Fe2 70.5(3) . . ?
C31 C32 Fe2 69.6(3) . . ?
C32 C33 C34 109.0(5) . . ?
C32 C33 Fe2 69.2(3) . . ?
C34 C33 Fe2 71.4(3) . . ?
N2 C34 C30 127.6(6) . . ?
N2 C34 C33 125.9(6) . . ?
C30 C34 C33 106.4(5) . . ?
N2 C34 Fe2 130.8(4) . . ?
C30 C34 Fe2 68.2(3) . . ?
C33 C34 Fe2 68.0(3) . . ?
C40 C35 C36 117.7(6) . . ?
C40 C35 P2 118.9(5) . . ?
C36 C35 P2 123.4(4) . . ?
C37 C36 C35 121.3(5) . . ?
C38 C37 C36 119.8(6) . . ?
C39 C38 C37 119.6(7) . . ?
C38 C39 C40 120.3(6) . . ?
C35 C40 C39 121.3(6) . . ?
C46 C41 C42 118.0(5) . . ?
C46 C41 P2 118.1(4) . . ?
C42 C41 P2 123.7(4) . . ?
C43 C42 C41 121.1(5) . . ?
C44 C43 C42 120.4(6) . . ?
C43 C44 C45 120.3(5) . . ?
C44 C45 C46 119.4(6) . . ?
C41 C46 C45 120.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_i3165
_database_code_depnum_ccdc_archive 'CCDC 2243451'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Br Fe N'
_chemical_formula_sum            'C10 H10 Br Fe N'
_chemical_formula_weight         279.95
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.3649(8)
_cell_length_b                   7.4650(4)
_cell_length_c                   10.4750(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.832(5)
_cell_angle_gamma                90
_cell_volume                     952.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      1.67
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    5.723
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3771
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 130 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1515
_reflns_number_total             1793
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+1.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N1-H1A = N1-H1B
 1 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.3805(4) 0.4021(7) 0.2219(5) 0.0676(14) Uani 1 1 d D . . . .
H1A H 0.433(3) 0.384(9) 0.304(2) 0.081 Uiso 1 1 d DR . . . .
H1B H 0.381(5) 0.529(2) 0.192(5) 0.081 Uiso 1 1 d DR . . . .
Br1 Br 0.43563(4) 0.75677(7) 0.44212(6) 0.0605(2) Uani 1 1 d . . . . .
C1 C 0.3008(3) 0.6837(6) 0.4859(4) 0.0366(9) Uani 1 1 d . . . . .
Fe1 Fe 0.20153(4) 0.48465(7) 0.40544(5) 0.02747(18) Uani 1 1 d . . . . .
C2 C 0.1976(4) 0.7541(5) 0.4287(4) 0.0361(9) Uani 1 1 d . . . . .
H2 H 0.1842 0.8404 0.3612 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1179(3) 0.6708(6) 0.4918(4) 0.0382(9) Uani 1 1 d . . . . .
H3 H 0.0411 0.6922 0.4738 0.046 Uiso 1 1 calc R . . . .
C4 C 0.1721(4) 0.5504(6) 0.5859(4) 0.0398(9) Uani 1 1 d . . . . .
H4 H 0.1381 0.4775 0.6420 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2869(4) 0.5576(6) 0.5820(4) 0.0385(9) Uani 1 1 d . . . . .
H5 H 0.3431 0.4905 0.6342 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2757(4) 0.3600(6) 0.2649(4) 0.0433(10) Uani 1 1 d . . . . .
C7 C 0.2590(4) 0.2396(5) 0.3615(4) 0.0440(10) Uani 1 1 d . . . . .
H7 H 0.3144 0.1732 0.4156 0.053 Uiso 1 1 calc R . . . .
C8 C 0.1449(4) 0.2334(6) 0.3651(5) 0.0447(11) Uani 1 1 d . . . . .
H8 H 0.1102 0.1602 0.4204 0.054 Uiso 1 1 calc R . . . .
C9 C 0.0927(4) 0.3537(7) 0.2734(4) 0.0463(11) Uani 1 1 d . . . . .
H9 H 0.0161 0.3773 0.2559 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1723(4) 0.4349(6) 0.2108(4) 0.0492(12) Uani 1 1 d . . . . .
H10 H 0.1593 0.5232 0.1447 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 0.9999(10) . ?
N1 H1B 0.9998(11) . ?
N1 C6 1.477(6) . ?
Br1 C1 1.883(4) . ?
C1 Fe1 2.018(4) . ?
C1 C2 1.415(6) . ?
C1 C5 1.411(6) . ?
Fe1 C2 2.028(4) . ?
Fe1 C3 2.034(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C5 2.041(4) . ?
Fe1 C6 2.082(4) . ?
Fe1 C7 2.043(4) . ?
Fe1 C8 2.021(4) . ?
Fe1 C9 2.011(4) . ?
Fe1 C10 2.043(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(7) . ?
C6 C10 1.421(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(7) . ?
C10 H10 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
H1A N1 H1B 111(5) . . ?
C6 N1 H1A 101(3) . . ?
C6 N1 H1B 111(4) . . ?
Br1 C1 Fe1 127.7(2) . . ?
C2 C1 Br1 124.2(3) . . ?
C2 C1 Fe1 69.9(2) . . ?
C5 C1 Br1 126.0(3) . . ?
C5 C1 Fe1 70.6(2) . . ?
C5 C1 C2 109.8(4) . . ?
C1 Fe1 C2 40.95(17) . . ?
C1 Fe1 C3 68.30(17) . . ?
C1 Fe1 C4 68.20(17) . . ?
C1 Fe1 C5 40.66(17) . . ?
C1 Fe1 C6 108.33(17) . . ?
C1 Fe1 C7 122.92(18) . . ?
C1 Fe1 C8 159.2(2) . . ?
C1 Fe1 C10 122.83(19) . . ?
C2 Fe1 C3 40.91(18) . . ?
C2 Fe1 C4 68.84(17) . . ?
C2 Fe1 C5 69.25(17) . . ?
C2 Fe1 C6 123.43(18) . . ?
C2 Fe1 C7 158.71(19) . . ?
C2 Fe1 C10 107.26(18) . . ?
C3 Fe1 C4 40.62(17) . . ?
C3 Fe1 C5 68.79(18) . . ?
C3 Fe1 C6 159.78(19) . . ?
C3 Fe1 C7 159.14(19) . . ?
C3 Fe1 C10 123.45(18) . . ?
C4 Fe1 C6 158.47(19) . . ?
C5 Fe1 C4 40.90(17) . . ?
C5 Fe1 C6 122.55(18) . . ?
C5 Fe1 C7 107.28(18) . . ?
C5 Fe1 C10 158.3(2) . . ?
C7 Fe1 C4 123.12(18) . . ?
C7 Fe1 C6 39.53(19) . . ?
C8 Fe1 C2 158.58(19) . . ?
C8 Fe1 C3 122.85(18) . . ?
C8 Fe1 C4 107.80(18) . . ?
C8 Fe1 C5 122.96(19) . . ?
C8 Fe1 C6 67.45(18) . . ?
C8 Fe1 C7 40.85(19) . . ?
C8 Fe1 C10 68.1(2) . . ?
C9 Fe1 C1 158.92(19) . . ?
C9 Fe1 C2 122.53(19) . . ?
C9 Fe1 C3 107.85(17) . . ?
C9 Fe1 C4 123.28(18) . . ?
C9 Fe1 C5 159.2(2) . . ?
C9 Fe1 C6 67.68(18) . . ?
C9 Fe1 C7 68.13(19) . . ?
C9 Fe1 C8 40.4(2) . . ?
C9 Fe1 C10 40.7(2) . . ?
C10 Fe1 C4 159.6(2) . . ?
C10 Fe1 C6 40.30(19) . . ?
C10 Fe1 C7 67.77(19) . . ?
C1 C2 Fe1 69.2(2) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.7(4) . . ?
Fe1 C2 H2 126.0 . . ?
C3 C2 Fe1 69.8(2) . . ?
C3 C2 H2 126.6 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 69.3(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 70.1(2) . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.3(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(4) . . ?
C5 C4 Fe1 69.4(2) . . ?
C5 C4 H4 126.0 . . ?
C1 C5 Fe1 68.8(2) . . ?
C1 C5 C4 106.8(4) . . ?
C1 C5 H5 126.6 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.7(2) . . ?
C4 C5 H5 126.6 . . ?
N1 C6 Fe1 129.5(3) . . ?
C7 C6 N1 127.2(5) . . ?
C7 C6 Fe1 68.7(2) . . ?
C7 C6 C10 107.9(4) . . ?
C10 C6 N1 124.8(5) . . ?
C10 C6 Fe1 68.4(2) . . ?
Fe1 C7 H7 125.2 . . ?
C6 C7 Fe1 71.7(2) . . ?
C6 C7 H7 125.9 . . ?
C6 C7 C8 108.1(4) . . ?
C8 C7 Fe1 68.7(2) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 125.7 . . ?
C7 C8 Fe1 70.4(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.4(2) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 124.8 . . ?
C8 C9 Fe1 70.2(2) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(4) . . ?
C10 C9 Fe1 70.9(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 125.5 . . ?
C6 C10 Fe1 71.3(2) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 Fe1 68.4(2) . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 H10 126.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i3188
_database_code_depnum_ccdc_archive 'CCDC 2243452'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Fe N P'
_chemical_formula_sum            'C30 H36 Fe N P'
_chemical_formula_weight         497.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2998(6)
_cell_length_b                   9.8582(6)
_cell_length_c                   14.4614(9)
_cell_angle_alpha                80.415(5)
_cell_angle_beta                 74.260(5)
_cell_angle_gamma                78.804(5)
_cell_volume                     1242.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      1.47
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 -1 0.1450
5 6 0 0.1460
3 0 1 0.1060
-10 1 -3 0.1710
0 5 -1 0.1280
1 -3 1 0.2280
-1 -1 -7 0.0340
1 2 10 0.0180
1 0 7 0.0500

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8697
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.733
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 205 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4046
_reflns_number_total             4677
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1163P)²+0.5687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.82520(4) 0.72995(4) 0.41127(3) 0.03005(18) Uani 1 1 d . . . . .
P1 P 0.64263(8) 0.56242(8) 0.28993(5) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.7415(3) 1.0634(3) 0.37511(19) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.8088(3) 0.6125(3) 0.3094(2) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.8933(3) 0.7241(3) 0.2653(2) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.8680 0.7977 0.2181 0.038 Uiso 1 1 calc R . . . .
C3 C 1.0218(3) 0.7053(3) 0.3046(2) 0.0353(7) Uani 1 1 d . . . . .
H3 H 1.0983 0.7627 0.2869 0.042 Uiso 1 1 calc R . . . .
C4 C 1.0155(3) 0.5862(3) 0.3746(2) 0.0338(6) Uani 1 1 d . . . . .
H4 H 1.0867 0.5504 0.4124 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8847(3) 0.5298(3) 0.3785(2) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.8527 0.4502 0.4202 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7413(3) 0.9397(3) 0.4368(2) 0.0332(6) Uani 1 1 d . . . . .
C7 C 0.8541(4) 0.8762(3) 0.4869(2) 0.0357(7) Uani 1 1 d . . . . .
H7 H 0.9479 0.9069 0.4791 0.043 Uiso 1 1 calc R . . . .
C8 C 0.8029(4) 0.7584(3) 0.5509(2) 0.0395(7) Uani 1 1 d . . . . .
H8 H 0.8546 0.6994 0.5946 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6605(4) 0.7456(3) 0.5371(2) 0.0375(7) Uani 1 1 d . . . . .
H9 H 0.6002 0.6762 0.5697 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6249(3) 0.8553(3) 0.4658(2) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.5373 0.8700 0.4414 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5380(3) 0.7326(3) 0.2530(2) 0.0307(6) Uani 1 1 d . . . . .
C12 C 0.4086(3) 0.7826(3) 0.3232(2) 0.0312(6) Uani 1 1 d . . . . .
C13 C 0.3261(3) 0.9133(3) 0.3027(2) 0.0325(6) Uani 1 1 d . . . . .
H13 H 0.2404 0.9472 0.3508 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3642(3) 0.9950(3) 0.2157(2) 0.0331(6) Uani 1 1 d . . . . .
C15 C 0.4902(3) 0.9432(3) 0.1461(2) 0.0331(6) Uani 1 1 d . . . . .
H15 H 0.5176 0.9980 0.0854 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5773(3) 0.8138(3) 0.1627(2) 0.0315(6) Uani 1 1 d . . . . .
C17 C 0.3543(3) 0.6996(3) 0.4196(2) 0.0358(7) Uani 1 1 d . . . . .
H17A H 0.3203 0.6162 0.4096 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.2699 0.7566 0.4598 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.4371 0.6718 0.4520 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.2742(4) 1.1357(4) 0.1956(3) 0.0436(8) Uani 1 1 d . . . . .
H18A H 0.1854 1.1246 0.1751 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.3372 1.1922 0.1441 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.2413 1.1819 0.2545 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.7074(3) 0.7676(3) 0.0810(2) 0.0351(7) Uani 1 1 d . . . . .
H19A H 0.7908 0.7135 0.1072 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.7416 0.8494 0.0383 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.6748 0.7095 0.0441 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.6992(3) 0.4689(3) 0.1815(2) 0.0312(6) Uani 1 1 d . . . . .
C21 C 0.5763(3) 0.4379(3) 0.1521(2) 0.0338(6) Uani 1 1 d . . . . .
C22 C 0.6046(4) 0.3536(3) 0.0788(2) 0.0372(7) Uani 1 1 d . . . . .
H22 H 0.5215 0.3372 0.0581 0.045 Uiso 1 1 calc R . . . .
C23 C 0.7482(4) 0.2931(3) 0.0350(2) 0.0371(7) Uani 1 1 d . . . . .
C24 C 0.8674(3) 0.3242(3) 0.0641(2) 0.0360(7) Uani 1 1 d . . . . .
H24 H 0.9675 0.2840 0.0345 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8472(3) 0.4116(3) 0.1346(2) 0.0328(6) Uani 1 1 d . . . . .
C26 C 0.4138(3) 0.4914(4) 0.1985(3) 0.0395(7) Uani 1 1 d . . . . .
H26A H 0.3955 0.4704 0.2690 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.3471 0.4461 0.1756 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.3930 0.5923 0.1809 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.7765(4) 0.1982(4) -0.0416(3) 0.0468(8) Uani 1 1 d . . . . .
H27A H 0.6797 0.1863 -0.0514 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.8303 0.1073 -0.0209 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.8379 0.2390 -0.1024 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.9904(3) 0.4381(3) 0.1543(2) 0.0346(7) Uani 1 1 d . . . . .
H28A H 0.9933 0.5384 0.1436 0.052 Uiso 1 1 calc GR . . . .
H28B H 1.0785 0.3904 0.1107 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.9919 0.4026 0.2216 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.8899(4) 1.1046(4) 0.3311(3) 0.0448(8) Uani 1 1 d . . . . .
H29A H 0.9396 1.1091 0.3819 0.067 Uiso 1 1 calc GR . . . .
H29B H 0.8779 1.1963 0.2930 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.9518 1.0360 0.2887 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.6473(4) 1.0823(3) 0.3064(2) 0.0384(7) Uani 1 1 d . . . . .
H30A H 0.6885 1.0139 0.2602 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.6463 1.1765 0.2715 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.5439 1.0693 0.3415 0.058 Uiso 1 1 calc GR . . . .


_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 C1 2.072(3) . ?
Fe1 C2 2.040(3) . ?
Fe1 C3 2.050(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C6 2.119(3) . ?
Fe1 C7 2.045(3) . ?
Fe1 C8 2.034(3) . ?
Fe1 C9 2.042(3) . ?
Fe1 C10 2.062(3) . ?
P1 C1 1.813(3) . ?
P1 C11 1.843(3) . ?
P1 C20 1.852(3) . ?
N1 C6 1.386(4) . ?
N1 C29 1.460(4) . ?
N1 C30 1.462(4) . ?
C1 C2 1.437(4) . ?
C1 C5 1.433(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(4) . ?
C6 C10 1.424(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.432(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(4) . ?
C11 C16 1.409(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.505(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 C15 1.394(4) . ?
C14 C18 1.502(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 C19 1.502(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.423(4) . ?
C20 C25 1.412(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.507(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 C24 1.388(4) . ?
C23 C27 1.505(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 C28 1.513(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 Fe1 C6 132.86(12) . . ?
C2 Fe1 C1 40.90(11) . . ?
C2 Fe1 C3 40.79(12) . . ?
C2 Fe1 C4 68.56(12) . . ?
C2 Fe1 C5 68.68(12) . . ?
C2 Fe1 C6 108.20(12) . . ?
C2 Fe1 C7 127.32(13) . . ?
C2 Fe1 C9 151.64(13) . . ?
C2 Fe1 C10 118.13(12) . . ?
C3 Fe1 C1 68.43(11) . . ?
C3 Fe1 C6 113.96(12) . . ?
C3 Fe1 C10 147.74(13) . . ?
C4 Fe1 C1 68.43(11) . . ?
C4 Fe1 C3 40.44(13) . . ?
C4 Fe1 C6 145.18(12) . . ?
C4 Fe1 C10 171.80(12) . . ?
C5 Fe1 C1 40.75(12) . . ?
C5 Fe1 C3 68.19(12) . . ?
C5 Fe1 C4 40.55(11) . . ?
C5 Fe1 C6 172.92(11) . . ?
C5 Fe1 C7 147.09(12) . . ?
C5 Fe1 C9 111.82(12) . . ?
C5 Fe1 C10 135.34(11) . . ?
C7 Fe1 C1 167.81(13) . . ?
C7 Fe1 C3 104.24(12) . . ?
C7 Fe1 C4 112.83(12) . . ?
C7 Fe1 C6 39.87(12) . . ?
C7 Fe1 C10 67.63(12) . . ?
C8 Fe1 C1 151.06(13) . . ?
C8 Fe1 C2 165.94(13) . . ?
C8 Fe1 C3 127.14(13) . . ?
C8 Fe1 C4 106.50(13) . . ?
C8 Fe1 C5 116.76(13) . . ?
C8 Fe1 C6 67.84(12) . . ?
C8 Fe1 C7 41.11(13) . . ?
C8 Fe1 C9 40.88(13) . . ?
C8 Fe1 C10 68.14(13) . . ?
C9 Fe1 C1 120.34(12) . . ?
C9 Fe1 C3 167.49(13) . . ?
C9 Fe1 C4 131.48(13) . . ?
C9 Fe1 C6 67.66(12) . . ?
C9 Fe1 C7 68.62(13) . . ?
C9 Fe1 C10 40.48(13) . . ?
C10 Fe1 C1 112.99(11) . . ?
C10 Fe1 C6 39.80(11) . . ?
C1 P1 C11 101.72(13) . . ?
C1 P1 C20 109.10(13) . . ?
C11 P1 C20 105.18(13) . . ?
C6 N1 C29 115.4(3) . . ?
C6 N1 C30 116.0(2) . . ?
C29 N1 C30 112.8(3) . . ?
P1 C1 Fe1 129.47(15) . . ?
C2 C1 Fe1 68.34(16) . . ?
C2 C1 P1 133.0(2) . . ?
C5 C1 Fe1 68.49(16) . . ?
C5 C1 P1 120.3(2) . . ?
C5 C1 C2 106.7(2) . . ?
Fe1 C2 H2 124.9 . . ?
C1 C2 Fe1 70.75(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 69.98(18) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.8 . . ?
C2 C3 Fe1 69.23(17) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 69.65(17) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 69.90(18) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(3) . . ?
C5 C4 Fe1 69.54(16) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 125.3 . . ?
C1 C5 Fe1 70.77(17) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 69.91(17) . . ?
C4 C5 C1 108.7(3) . . ?
C4 C5 H5 125.6 . . ?
N1 C6 Fe1 131.9(2) . . ?
N1 C6 C7 126.5(3) . . ?
N1 C6 C10 126.5(3) . . ?
C7 C6 Fe1 67.24(17) . . ?
C7 C6 C10 106.9(3) . . ?
C10 C6 Fe1 67.94(16) . . ?
Fe1 C7 H7 124.0 . . ?
C6 C7 Fe1 72.88(17) . . ?
C6 C7 H7 125.7 . . ?
C6 C7 C8 108.7(3) . . ?
C8 C7 Fe1 69.03(17) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 125.6 . . ?
C7 C8 Fe1 69.86(17) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Fe1 69.87(18) . . ?
C9 C8 C7 107.6(3) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 125.6 . . ?
C8 C9 Fe1 69.25(18) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 70.52(18) . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 124.9 . . ?
C6 C10 Fe1 72.26(17) . . ?
C6 C10 H10 125.4 . . ?
C9 C10 Fe1 69.00(18) . . ?
C9 C10 C6 109.2(3) . . ?
C9 C10 H10 125.4 . . ?
C12 C11 P1 115.4(2) . . ?
C16 C11 P1 125.5(2) . . ?
C16 C11 C12 119.1(3) . . ?
C11 C12 C17 122.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C17 118.2(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C18 121.5(3) . . ?
C15 C14 C18 120.7(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C19 123.6(3) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C19 117.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 114.5(2) . . ?
C25 C20 P1 127.0(2) . . ?
C25 C20 C21 117.9(3) . . ?
C20 C21 C26 122.4(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 C26 117.8(3) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 C27 122.0(3) . . ?
C24 C23 C27 120.9(3) . . ?
C23 C24 H24 118.5 . . ?
C23 C24 C25 123.1(3) . . ?
C25 C24 H24 118.5 . . ?
C20 C25 C28 124.8(3) . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C28 115.8(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv1334
_database_code_depnum_ccdc_archive 'CCDC 2243453'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Fe N P Se'
_chemical_formula_sum            'C24 H24 Fe N P Se'
_chemical_formula_weight         492.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6171(9)
_cell_length_b                   9.6018(13)
_cell_length_c                   13.2757(19)
_cell_angle_alpha                89.994(11)
_cell_angle_beta                 100.144(10)
_cell_angle_gamma                106.456(10)
_cell_volume                     1035.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13247
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      3.39
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.167
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  0.3285
_exptl_absorpt_correction_T_min  0.0621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1460
-7 4 1 0.1510
6 -3 -2 0.1260
1 -1 5 0.1130
-4 2 5 0.1780
0 5 -1 0.0730
0 -5 1 0.0560

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8726
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.835
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
 1666 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3688
_reflns_number_total             3917
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.7481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.83779(3) 0.32567(3) 0.84707(2) 0.02240(12) Uani 1 1 d . . . . .
N1 N 0.4450(3) 0.7919(3) 0.9083(2) 0.0308(6) Uani 1 1 d . . . . .
Fe1 Fe 0.73399(5) 0.72888(4) 0.80480(3) 0.01863(13) Uani 1 1 d . . . . .
P1 P 0.68797(8) 0.37823(7) 0.71813(5) 0.01675(16) Uani 1 1 d . . . . .
C1 C 0.7145(3) 0.5676(3) 0.7006(2) 0.0191(5) Uani 1 1 d . . . . .
C2 C 0.5844(4) 0.6339(3) 0.6698(2) 0.0213(5) Uani 1 1 d . . . . .
H2 H 0.4697 0.5858 0.6592 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6575(4) 0.7835(3) 0.6579(2) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.6000 0.8533 0.6386 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8321(4) 0.8117(3) 0.6799(2) 0.0271(6) Uani 1 1 d . . . . .
H4 H 0.9107 0.9031 0.6771 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8680(4) 0.6791(3) 0.7069(2) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.9747 0.6666 0.7257 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6023(4) 0.7770(3) 0.9158(2) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.7491(4) 0.8916(3) 0.9114(2) 0.0273(6) Uani 1 1 d . . . . .
H7 H 0.7552 0.9895 0.8962 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8843(4) 0.8321(4) 0.9340(2) 0.0304(7) Uani 1 1 d . . . . .
H8 H 0.9969 0.8849 0.9388 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8241(4) 0.6825(3) 0.9480(2) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.8886 0.6173 0.9644 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6489(4) 0.6459(3) 0.9334(2) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.5759 0.5513 0.9350 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4202(5) 0.9245(4) 0.8643(3) 0.0404(8) Uani 1 1 d . . . . .
H11A H 0.4998 1.0091 0.9035 0.061 Uiso 1 1 calc R U . . .
H11B H 0.3082 0.9276 0.8669 0.061 Uiso 1 1 calc R U . . .
H11C H 0.4357 0.9262 0.7929 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3079(4) 0.6618(4) 0.8756(3) 0.0376(8) Uani 1 1 d . . . . .
H12A H 0.3055 0.6337 0.8042 0.056 Uiso 1 1 calc R U . . .
H12B H 0.2043 0.6819 0.8812 0.056 Uiso 1 1 calc R U . . .
H12C H 0.3217 0.5823 0.9193 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7237(3) 0.3078(3) 0.6000(2) 0.0181(5) Uani 1 1 d . . . . .
C14 C 0.6956(4) 0.1580(3) 0.5862(2) 0.0244(6) Uani 1 1 d . . . . .
H14 H 0.6557 0.0956 0.6373 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7251(4) 0.0996(3) 0.4987(2) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.7044 -0.0026 0.4896 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7849(3) 0.1899(3) 0.4243(2) 0.0251(6) Uani 1 1 d . . . . .
H16 H 0.8062 0.1499 0.3645 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8136(3) 0.3393(3) 0.4375(2) 0.0237(6) Uani 1 1 d . . . . .
H17 H 0.8550 0.4015 0.3867 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7820(3) 0.3982(3) 0.5245(2) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.8002 0.5002 0.5325 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4693(3) 0.3034(3) 0.7137(2) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.4078(3) 0.2694(3) 0.8037(2) 0.0230(6) Uani 1 1 d . . . . .
H20 H 0.4814 0.2777 0.8672 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2385(4) 0.2232(3) 0.8007(2) 0.0279(6) Uani 1 1 d . . . . .
H21 H 0.1965 0.2009 0.8622 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1311(4) 0.2097(3) 0.7075(2) 0.0262(6) Uani 1 1 d . . . . .
H22 H 0.0156 0.1792 0.7056 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1908(3) 0.2403(3) 0.6177(2) 0.0250(6) Uani 1 1 d . . . . .
H23 H 0.1165 0.2289 0.5543 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3594(3) 0.2877(3) 0.6199(2) 0.0221(6) Uani 1 1 d . . . . .
H24 H 0.4003 0.3095 0.5580 0.027 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
Se1 P1 2.1076(8) . ?
N1 C6 1.389(4) . ?
N1 C11 1.456(4) . ?
N1 C12 1.459(4) . ?
Fe1 C1 2.028(3) . ?
Fe1 C2 2.056(3) . ?
Fe1 C3 2.063(3) . ?
Fe1 C4 2.051(3) . ?
Fe1 C5 2.023(3) . ?
Fe1 C6 2.135(3) . ?
Fe1 C7 2.069(3) . ?
Fe1 C8 2.023(3) . ?
Fe1 C9 2.023(3) . ?
Fe1 C10 2.048(3) . ?
P1 C1 1.788(3) . ?
P1 C13 1.816(3) . ?
P1 C19 1.806(3) . ?
C1 C2 1.440(4) . ?
C1 C5 1.436(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.427(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(4) . ?
C6 C10 1.432(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(4) . ?
C10 H10 0.9500 . ?
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 C14 1.396(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 C24 1.405(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 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
C6 N1 C11 115.9(3) . . ?
C6 N1 C12 116.7(3) . . ?
C11 N1 C12 114.2(3) . . ?
C1 Fe1 C2 41.28(11) . . ?
C1 Fe1 C3 68.80(11) . . ?
C1 Fe1 C4 69.08(11) . . ?
C1 Fe1 C6 139.10(11) . . ?
C1 Fe1 C7 178.88(12) . . ?
C1 Fe1 C10 111.07(11) . . ?
C2 Fe1 C3 40.25(11) . . ?
C2 Fe1 C6 113.48(11) . . ?
C2 Fe1 C7 138.05(12) . . ?
C3 Fe1 C6 114.79(12) . . ?
C3 Fe1 C7 111.21(12) . . ?
C4 Fe1 C2 68.34(12) . . ?
C4 Fe1 C3 40.58(13) . . ?
C4 Fe1 C6 141.76(12) . . ?
C4 Fe1 C7 111.71(12) . . ?
C5 Fe1 C1 41.51(11) . . ?
C5 Fe1 C2 69.29(12) . . ?
C5 Fe1 C3 68.84(12) . . ?
C5 Fe1 C4 40.94(12) . . ?
C5 Fe1 C6 176.37(11) . . ?
C5 Fe1 C7 139.60(12) . . ?
C5 Fe1 C10 137.16(12) . . ?
C7 Fe1 C6 39.80(12) . . ?
C8 Fe1 C1 140.04(12) . . ?
C8 Fe1 C2 177.02(12) . . ?
C8 Fe1 C3 136.78(13) . . ?
C8 Fe1 C4 109.22(13) . . ?
C8 Fe1 C5 110.13(13) . . ?
C8 Fe1 C6 67.24(12) . . ?
C8 Fe1 C7 40.70(13) . . ?
C8 Fe1 C10 68.51(13) . . ?
C9 Fe1 C1 111.54(12) . . ?
C9 Fe1 C2 142.25(12) . . ?
C9 Fe1 C3 176.29(13) . . ?
C9 Fe1 C4 135.81(13) . . ?
C9 Fe1 C5 108.82(13) . . ?
C9 Fe1 C6 67.56(12) . . ?
C9 Fe1 C7 68.52(12) . . ?
C9 Fe1 C8 40.71(13) . . ?
C9 Fe1 C10 41.03(13) . . ?
C10 Fe1 C2 114.00(12) . . ?
C10 Fe1 C3 142.59(13) . . ?
C10 Fe1 C4 176.82(12) . . ?
C10 Fe1 C6 39.98(11) . . ?
C10 Fe1 C7 68.20(12) . . ?
C1 P1 Se1 116.28(9) . . ?
C1 P1 C13 104.87(12) . . ?
C1 P1 C19 104.00(13) . . ?
C13 P1 Se1 111.30(9) . . ?
C19 P1 Se1 114.79(9) . . ?
C19 P1 C13 104.42(12) . . ?
P1 C1 Fe1 129.33(15) . . ?
C2 C1 Fe1 70.41(15) . . ?
C2 C1 P1 125.7(2) . . ?
C5 C1 Fe1 69.09(15) . . ?
C5 C1 P1 126.6(2) . . ?
C5 C1 C2 107.5(2) . . ?
Fe1 C2 H2 127.1 . . ?
C1 C2 Fe1 68.32(15) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 70.14(17) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 69.61(16) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.4(3) . . ?
C4 C3 Fe1 69.28(17) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 70.14(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 68.47(16) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 69.40(15) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Fe1 70.59(17) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 H5 126.1 . . ?
N1 C6 Fe1 132.8(2) . . ?
N1 C6 C7 126.1(3) . . ?
N1 C6 C10 126.5(3) . . ?
C7 C6 Fe1 67.63(16) . . ?
C10 C6 Fe1 66.76(16) . . ?
C10 C6 C7 107.4(3) . . ?
Fe1 C7 H7 124.9 . . ?
C6 C7 Fe1 72.57(16) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 Fe1 67.90(17) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 125.0 . . ?
C7 C8 Fe1 71.40(17) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 Fe1 69.64(17) . . ?
C9 C8 C7 108.9(3) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 125.5 . . ?
C8 C9 Fe1 69.64(18) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 107.9(3) . . ?
C10 C9 Fe1 70.44(16) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 123.8 . . ?
C6 C10 Fe1 73.26(17) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 68.52(17) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 H10 126.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 118.5(2) . . ?
C18 C13 P1 122.4(2) . . ?
C18 C13 C14 119.2(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P1 120.4(2) . . ?
C20 C19 C24 119.5(2) . . ?
C24 C19 P1 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P1 C1 Fe1 -45.0(2) . . . . ?
Se1 P1 C1 C2 -138.2(2) . . . . ?
Se1 P1 C1 C5 46.9(3) . . . . ?
Se1 P1 C13 C14 59.8(2) . . . . ?
Se1 P1 C13 C18 -118.5(2) . . . . ?
Se1 P1 C19 C20 25.3(2) . . . . ?
Se1 P1 C19 C24 -158.69(19) . . . . ?
N1 C6 C7 Fe1 -127.5(3) . . . . ?
N1 C6 C7 C8 173.4(3) . . . . ?
N1 C6 C10 Fe1 127.0(3) . . . . ?
N1 C6 C10 C9 -173.0(3) . . . . ?
Fe1 C1 C2 C3 59.1(2) . . . . ?
Fe1 C1 C5 C4 -60.4(2) . . . . ?
Fe1 C2 C3 C4 58.6(2) . . . . ?
Fe1 C3 C4 C5 58.0(2) . . . . ?
Fe1 C4 C5 C1 59.63(19) . . . . ?
Fe1 C6 C7 C8 -59.1(2) . . . . ?
Fe1 C6 C10 C9 60.0(2) . . . . ?
Fe1 C7 C8 C9 -59.8(2) . . . . ?
Fe1 C8 C9 C10 -60.3(2) . . . . ?
Fe1 C9 C10 C6 -63.04(19) . . . . ?
P1 C1 C2 Fe1 124.9(2) . . . . ?
P1 C1 C2 C3 -176.0(2) . . . . ?
P1 C1 C5 Fe1 -124.1(2) . . . . ?
P1 C1 C5 C4 175.5(2) . . . . ?
P1 C13 C14 C15 -178.3(2) . . . . ?
P1 C13 C18 C17 177.4(2) . . . . ?
P1 C19 C20 C21 174.7(2) . . . . ?
P1 C19 C24 C23 -175.3(2) . . . . ?
C1 P1 C13 C14 -173.7(2) . . . . ?
C1 P1 C13 C18 8.0(3) . . . . ?
C1 P1 C19 C20 -102.9(2) . . . . ?
C1 P1 C19 C24 73.2(2) . . . . ?
C1 C2 C3 Fe1 -57.96(19) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C1 C5 Fe1 60.19(19) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C2 C3 C4 Fe1 -58.8(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 Fe1 -59.1(2) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
C5 C1 C2 Fe1 -59.36(19) . . . . ?
C5 C1 C2 C3 -0.3(3) . . . . ?
C6 C7 C8 Fe1 62.1(2) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C7 C6 C10 Fe1 -55.4(2) . . . . ?
C7 C6 C10 C9 4.7(3) . . . . ?
C7 C8 C9 Fe1 60.9(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 Fe1 59.8(2) . . . . ?
C8 C9 C10 C6 -3.2(3) . . . . ?
C10 C6 C7 Fe1 54.83(19) . . . . ?
C10 C6 C7 C8 -4.3(3) . . . . ?
C11 N1 C6 Fe1 -73.7(4) . . . . ?
C11 N1 C6 C7 18.2(4) . . . . ?
C11 N1 C6 C10 -164.6(3) . . . . ?
C12 N1 C6 Fe1 65.4(4) . . . . ?
C12 N1 C6 C7 157.2(3) . . . . ?
C12 N1 C6 C10 -25.5(4) . . . . ?
C13 P1 C1 Fe1 -168.42(17) . . . . ?
C13 P1 C1 C2 98.4(2) . . . . ?
C13 P1 C1 C5 -76.5(3) . . . . ?
C13 P1 C19 C20 147.4(2) . . . . ?
C13 P1 C19 C24 -36.6(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C19 P1 C1 Fe1 82.2(2) . . . . ?
C19 P1 C1 C2 -11.0(3) . . . . ?
C19 P1 C1 C5 174.1(2) . . . . ?
C19 P1 C13 C14 -64.6(2) . . . . ?
C19 P1 C13 C18 117.1(2) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C24 C19 C20 C21 -1.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 96.7
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 143.4
_STOE_evaluation_LANA_max_2theta_desired 143.4
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 8726
_STOE_evaluation_LANA_number_refls_outliers 1908
_STOE_evaluation_LANA_number_refls_total 10634
_STOE_evaluation_LANA_number_refls_unique 3917
_STOE_evaluation_LANA_number_refls_written 8726
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.5   28.9   44.3   59.7   75.1   90.5  105.9  121.3  136.7
#----------------------------------------------------------------------------
<Resolution>    5.47   2.94   1.99   1.52   1.26   1.08   0.96   0.89   0.84
N(total)          56    227    596   1170   2307   2361   1712   1539    666
<Redundancy>     1.6    1.7    1.9    2.3    3.1    2.7    2.0    2.0    1.4
Complet. [%%]    96.6   97.5  100.0  100.0  100.0  100.0   99.3   99.4   79.0
<I/sigma>      223.4  127.2   78.0   55.1   37.1   27.1   23.8   25.1   24.6
R(int)         0.039  0.043  0.033  0.026  0.020  0.023  0.026  0.032  0.047
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1334
_STOE_measurement_max_exposure_per_frame '1.0 s'
_STOE_measurement_mean_exposure_per_frame '1.0 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '28 min'
_STOE_measurement_total_frame_number 1666
_STOE_measurement_total_run_number 25
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_i3300
_database_code_depnum_ccdc_archive 'CCDC 2243455'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 Cl2 Fe P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H52 Cl6 Fe P2 Pd'
_chemical_formula_weight         945.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.0610(9)
_cell_length_b                   10.2156(3)
_cell_length_c                   21.9718(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.152(4)
_cell_angle_gamma                90
_cell_volume                     4016.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29554
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.22
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -3 0.0490
-5 0 3 0.0170
-2 -7 -3 0.1150
1 6 3 0.1240
0 0 1 0.0050
0 0 -1 0.0150

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.824
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 207 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5991
_reflns_number_total             7641
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+15.8056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79780(2) 0.48942(4) 0.35289(2) 0.01157(12) Uani 1 1 d . . . . .
Fe1 Fe 0.79227(4) 0.90458(7) 0.30431(4) 0.01345(18) Uani 1 1 d . . . . .
Cl1 Cl 0.72211(7) 0.35928(12) 0.39556(6) 0.0162(3) Uani 1 1 d . . . . .
P1 P 0.69561(7) 0.62813(12) 0.32788(6) 0.0116(3) Uani 1 1 d . . . . .
C1 C 0.7038(3) 0.8013(5) 0.3092(2) 0.0132(10) Uani 1 1 d . . . . .
Cl2 Cl 0.88349(8) 0.31830(13) 0.38409(7) 0.0231(3) Uani 1 1 d . . . . .
P2 P 0.87898(8) 0.59832(12) 0.30990(6) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.7164(3) 0.9123(5) 0.3516(3) 0.0152(11) Uani 1 1 d . . . . .
H2 H 0.7270 0.9096 0.3972 0.018 Uiso 1 1 calc R U . . .
C3 C 0.7102(3) 1.0274(5) 0.3135(3) 0.0184(11) Uani 1 1 d . . . . .
H3 H 0.7160 1.1148 0.3293 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6939(3) 0.9897(5) 0.2485(3) 0.0176(11) Uani 1 1 d . . . . .
H4 H 0.6866 1.0470 0.2128 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6903(3) 0.8495(5) 0.2456(3) 0.0155(11) Uani 1 1 d . . . . .
H5 H 0.6806 0.7979 0.2076 0.019 Uiso 1 1 calc R U . . .
C6 C 0.8748(3) 0.7761(5) 0.3100(2) 0.0141(10) Uani 1 1 d . . . . .
C7 C 0.8932(3) 0.8537(5) 0.3681(3) 0.0149(11) Uani 1 1 d . . . . .
H7 H 0.9026 0.8205 0.4105 0.018 Uiso 1 1 calc R U . . .
C8 C 0.8951(3) 0.9881(5) 0.3516(3) 0.0195(11) Uani 1 1 d . . . . .
H8 H 0.9059 1.0596 0.3810 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8780(3) 0.9963(5) 0.2838(3) 0.0193(12) Uani 1 1 d . . . . .
H9 H 0.8755 1.0747 0.2599 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8650(3) 0.8673(5) 0.2571(3) 0.0159(11) Uani 1 1 d . . . . .
H10 H 0.8522 0.8452 0.2126 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6660(3) 0.6392(5) 0.4001(2) 0.0136(10) Uani 1 1 d . . . . .
C12 C 0.5957(3) 0.5984(5) 0.4015(2) 0.0133(10) Uani 1 1 d . . . . .
C13 C 0.5761(3) 0.6322(5) 0.4554(3) 0.0198(12) Uani 1 1 d . . . . .
H13 H 0.5280 0.6085 0.4556 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6239(3) 0.6984(5) 0.5082(3) 0.0179(11) Uani 1 1 d . . . . .
C15 C 0.6952(3) 0.7239(5) 0.5088(2) 0.0146(11) Uani 1 1 d . . . . .
H15 H 0.7298 0.7648 0.5459 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7183(3) 0.6917(5) 0.4570(2) 0.0151(11) Uani 1 1 d . . . . .
C17 C 0.5409(3) 0.5139(5) 0.3521(3) 0.0204(12) Uani 1 1 d . . . . .
H17A H 0.5073 0.5690 0.3179 0.031 Uiso 1 1 calc R U . . .
H17B H 0.5117 0.4634 0.3729 0.031 Uiso 1 1 calc R U . . .
H17C H 0.5678 0.4538 0.3331 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5992(4) 0.7349(6) 0.5642(3) 0.0267(14) Uani 1 1 d . . . . .
H18A H 0.5458 0.7562 0.5479 0.040 Uiso 1 1 calc R U . . .
H18B H 0.6277 0.8111 0.5867 0.040 Uiso 1 1 calc R U . . .
H18C H 0.6080 0.6611 0.5944 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8001(3) 0.7060(5) 0.4673(3) 0.0169(11) Uani 1 1 d . . . . .
H19A H 0.8257 0.6230 0.4832 0.025 Uiso 1 1 calc R U . . .
H19B H 0.8215 0.7750 0.4993 0.025 Uiso 1 1 calc R U . . .
H19C H 0.8063 0.7291 0.4262 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6150(3) 0.5874(5) 0.2545(2) 0.0124(10) Uani 1 1 d . . . . .
C21 C 0.5533(3) 0.6757(5) 0.2346(3) 0.0142(11) Uani 1 1 d . . . . .
C22 C 0.4961(3) 0.6542(5) 0.1764(3) 0.0190(11) Uani 1 1 d . . . . .
H22 H 0.4546 0.7122 0.1640 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4967(3) 0.5509(5) 0.1351(2) 0.0175(11) Uani 1 1 d . . . . .
C24 C 0.5551(3) 0.4657(5) 0.1553(2) 0.0168(11) Uani 1 1 d . . . . .
H24 H 0.5561 0.3947 0.1277 0.020 Uiso 1 1 calc R U . . .
C25 C 0.6134(3) 0.4775(5) 0.2144(3) 0.0153(11) Uani 1 1 d . . . . .
C26 C 0.5424(3) 0.7912(5) 0.2725(3) 0.0190(11) Uani 1 1 d . . . . .
H26A H 0.5682 0.7756 0.3189 0.028 Uiso 1 1 calc R U . . .
H26B H 0.4889 0.8037 0.2642 0.028 Uiso 1 1 calc R U . . .
H26C H 0.5628 0.8699 0.2593 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4337(4) 0.5329(6) 0.0713(3) 0.0281(14) Uani 1 1 d . . . . .
H27A H 0.3936 0.5952 0.0685 0.042 Uiso 1 1 calc R U . . .
H27B H 0.4144 0.4434 0.0685 0.042 Uiso 1 1 calc R U . . .
H27C H 0.4522 0.5484 0.0355 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6674(3) 0.3631(5) 0.2329(3) 0.0169(11) Uani 1 1 d . . . . .
H28A H 0.7179 0.3955 0.2567 0.025 Uiso 1 1 calc R U . . .
H28B H 0.6674 0.3177 0.1936 0.025 Uiso 1 1 calc R U . . .
H28C H 0.6520 0.3023 0.2604 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8556(3) 0.5447(5) 0.2229(3) 0.0165(11) Uani 1 1 d . . . . .
C30 C 0.7772(3) 0.5949(5) 0.1849(3) 0.0180(11) Uani 1 1 d . . . . .
H30A H 0.7431 0.5712 0.2078 0.027 Uiso 1 1 calc R U . . .
H30B H 0.7597 0.5553 0.1416 0.027 Uiso 1 1 calc R U . . .
H30C H 0.7784 0.6903 0.1809 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8544(3) 0.3941(5) 0.2203(3) 0.0199(12) Uani 1 1 d . . . . .
H31A H 0.9047 0.3602 0.2431 0.030 Uiso 1 1 calc R U . . .
H31B H 0.8377 0.3654 0.1749 0.030 Uiso 1 1 calc R U . . .
H31C H 0.8199 0.3608 0.2410 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9100(3) 0.5933(6) 0.1898(3) 0.0213(12) Uani 1 1 d . . . . .
H32A H 0.9167 0.6881 0.1958 0.032 Uiso 1 1 calc R U . . .
H32B H 0.8895 0.5733 0.1434 0.032 Uiso 1 1 calc R U . . .
H32C H 0.9583 0.5494 0.2091 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9839(3) 0.5780(5) 0.3549(3) 0.0176(11) Uani 1 1 d . . . . .
C34 C 1.0169(3) 0.4502(5) 0.3393(3) 0.0201(12) Uani 1 1 d . . . . .
H34A H 0.9882 0.3756 0.3463 0.030 Uiso 1 1 calc R U . . .
H34B H 1.0691 0.4420 0.3678 0.030 Uiso 1 1 calc R U . . .
H34C H 1.0144 0.4514 0.2940 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0275(3) 0.6922(5) 0.3376(3) 0.0209(12) Uani 1 1 d . . . . .
H35A H 1.0158 0.6950 0.2906 0.031 Uiso 1 1 calc R U . . .
H35B H 1.0813 0.6784 0.3591 0.031 Uiso 1 1 calc R U . . .
H35C H 1.0130 0.7751 0.3523 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9984(3) 0.5827(6) 0.4280(3) 0.0202(12) Uani 1 1 d . . . . .
H36A H 0.9837 0.6685 0.4395 0.030 Uiso 1 1 calc R U . . .
H36B H 1.0517 0.5682 0.4518 0.030 Uiso 1 1 calc R U . . .
H36C H 0.9691 0.5143 0.4394 0.030 Uiso 1 1 calc R U . . .
Cl5 Cl 0.76952(11) 0.4411(2) 0.61051(11) 0.0574(6) Uani 1 1 d . . . . .
Cl6 Cl 0.62174(11) 0.3313(2) 0.56192(10) 0.0527(5) Uani 1 1 d . . . . .
C38 C 0.6987(4) 0.3819(6) 0.5417(3) 0.0260(13) Uani 1 1 d . . . . .
H38A H 0.6831 0.4516 0.5084 0.031 Uiso 1 1 calc R U . . .
H38B H 0.7178 0.3073 0.5233 0.031 Uiso 1 1 calc R U . . .
Cl3 Cl 0.77050(8) 0.06131(14) 0.51899(7) 0.0226(3) Uani 1 1 d . . . . .
Cl4 Cl 0.92460(8) 0.04205(15) 0.52335(7) 0.0269(3) Uani 1 1 d . . . . .
C37 C 0.8413(4) 0.1328(7) 0.4954(4) 0.0337(16) Uani 1 1 d . . . . .
H37A H 0.8241 0.1384 0.4476 0.040 Uiso 1 1 calc R U . . .
H37B H 0.8510 0.2229 0.5130 0.040 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 Cl1 2.3792(12) . ?
Pd1 P1 2.3166(13) . ?
Pd1 Cl2 2.3285(13) . ?
Pd1 P2 2.3518(13) . ?
Fe1 C1 2.023(5) . ?
Fe1 C2 2.053(5) . ?
Fe1 C3 2.070(5) . ?
Fe1 C4 2.047(5) . ?
Fe1 C5 2.007(5) . ?
Fe1 C6 2.019(5) . ?
Fe1 C7 2.019(5) . ?
Fe1 C8 2.060(6) . ?
Fe1 C9 2.063(5) . ?
Fe1 C10 2.032(5) . ?
P1 C1 1.835(5) . ?
P1 C11 1.861(5) . ?
P1 C20 1.851(5) . ?
C1 C2 1.435(7) . ?
C1 C5 1.419(7) . ?
P2 C6 1.818(5) . ?
P2 C29 1.888(5) . ?
P2 C33 1.913(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.433(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(7) . ?
C6 C10 1.449(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(7) . ?
C11 C16 1.409(8) . ?
C12 C13 1.403(7) . ?
C12 C17 1.494(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(8) . ?
C14 C15 1.380(8) . ?
C14 C18 1.508(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(7) . ?
C16 C19 1.502(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.426(7) . ?
C20 C25 1.422(7) . ?
C21 C22 1.382(8) . ?
C21 C26 1.501(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(8) . ?
C23 C24 1.362(8) . ?
C23 C27 1.510(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(8) . ?
C25 C28 1.517(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(8) . ?
C29 C31 1.539(7) . ?
C29 C32 1.539(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C34 1.538(7) . ?
C33 C35 1.552(7) . ?
C33 C36 1.535(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl5 C38 1.752(7) . ?
Cl6 C38 1.751(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl3 C37 1.762(6) . ?
Cl4 C37 1.757(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
P1 Pd1 Cl1 81.99(5) . . ?
P1 Pd1 Cl2 167.48(5) . . ?
P1 Pd1 P2 103.37(5) . . ?
Cl2 Pd1 Cl1 85.62(5) . . ?
Cl2 Pd1 P2 88.94(5) . . ?
P2 Pd1 Cl1 174.17(5) . . ?
C1 Fe1 C2 41.2(2) . . ?
C1 Fe1 C3 68.8(2) . . ?
C1 Fe1 C4 69.2(2) . . ?
C1 Fe1 C8 148.7(2) . . ?
C1 Fe1 C9 170.3(2) . . ?
C1 Fe1 C10 131.1(2) . . ?
C2 Fe1 C3 40.4(2) . . ?
C2 Fe1 C8 116.2(2) . . ?
C2 Fe1 C9 147.3(2) . . ?
C4 Fe1 C2 68.1(2) . . ?
C4 Fe1 C3 40.0(2) . . ?
C4 Fe1 C8 129.9(2) . . ?
C4 Fe1 C9 107.9(2) . . ?
C5 Fe1 C1 41.2(2) . . ?
C5 Fe1 C2 69.0(2) . . ?
C5 Fe1 C3 68.6(2) . . ?
C5 Fe1 C4 41.4(2) . . ?
C5 Fe1 C6 114.7(2) . . ?
C5 Fe1 C7 148.6(2) . . ?
C5 Fe1 C8 169.1(2) . . ?
C5 Fe1 C9 130.6(2) . . ?
C5 Fe1 C10 107.4(2) . . ?
C6 Fe1 C1 107.7(2) . . ?
C6 Fe1 C2 131.6(2) . . ?
C6 Fe1 C3 170.9(2) . . ?
C6 Fe1 C4 147.8(2) . . ?
C6 Fe1 C8 69.7(2) . . ?
C6 Fe1 C9 69.5(2) . . ?
C6 Fe1 C10 41.9(2) . . ?
C7 Fe1 C1 116.2(2) . . ?
C7 Fe1 C2 109.1(2) . . ?
C7 Fe1 C3 131.3(2) . . ?
C7 Fe1 C4 169.1(2) . . ?
C7 Fe1 C6 41.8(2) . . ?
C7 Fe1 C8 40.8(2) . . ?
C7 Fe1 C9 68.4(2) . . ?
C7 Fe1 C10 69.6(2) . . ?
C8 Fe1 C3 108.6(2) . . ?
C8 Fe1 C9 40.1(2) . . ?
C9 Fe1 C3 115.4(2) . . ?
C10 Fe1 C2 171.4(2) . . ?
C10 Fe1 C3 146.6(2) . . ?
C10 Fe1 C4 114.8(2) . . ?
C10 Fe1 C8 68.7(2) . . ?
C10 Fe1 C9 40.8(2) . . ?
C1 P1 Pd1 120.91(17) . . ?
C1 P1 C11 101.9(2) . . ?
C1 P1 C20 97.5(2) . . ?
C11 P1 Pd1 108.18(16) . . ?
C20 P1 Pd1 116.54(16) . . ?
C20 P1 C11 110.6(2) . . ?
P1 C1 Fe1 130.6(3) . . ?
C2 C1 Fe1 70.5(3) . . ?
C2 C1 P1 128.6(4) . . ?
C5 C1 Fe1 68.8(3) . . ?
C5 C1 P1 123.7(4) . . ?
C5 C1 C2 107.4(4) . . ?
C6 P2 Pd1 115.91(17) . . ?
C6 P2 C29 107.2(2) . . ?
C6 P2 C33 98.4(2) . . ?
C29 P2 Pd1 108.12(17) . . ?
C29 P2 C33 109.3(2) . . ?
C33 P2 Pd1 117.20(17) . . ?
Fe1 C2 H2 126.9 . . ?
C1 C2 Fe1 68.3(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 70.4(3) . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 127.4 . . ?
C2 C3 Fe1 69.2(3) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 69.2(3) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 70.9(3) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(5) . . ?
C5 C4 Fe1 67.8(3) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 124.9 . . ?
C1 C5 Fe1 70.0(3) . . ?
C1 C5 C4 108.2(5) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.8(3) . . ?
C4 C5 H5 125.9 . . ?
P2 C6 Fe1 133.1(3) . . ?
C7 C6 Fe1 69.1(3) . . ?
C7 C6 P2 123.6(4) . . ?
C7 C6 C10 106.3(4) . . ?
C10 C6 Fe1 69.5(3) . . ?
C10 C6 P2 129.4(4) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 69.1(3) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 Fe1 71.1(3) . . ?
C8 C7 C6 109.0(5) . . ?
C8 C7 H7 125.5 . . ?
Fe1 C8 H8 127.5 . . ?
C7 C8 Fe1 68.0(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 70.0(3) . . ?
C9 C8 C7 107.9(5) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 127.7 . . ?
C8 C9 Fe1 69.9(3) . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.8(5) . . ?
C10 C9 Fe1 68.4(3) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 126.3 . . ?
C6 C10 Fe1 68.5(3) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 70.7(3) . . ?
C9 C10 C6 107.9(5) . . ?
C9 C10 H10 126.0 . . ?
C12 C11 P1 124.6(4) . . ?
C16 C11 P1 116.8(4) . . ?
C16 C11 C12 118.6(4) . . ?
C11 C12 C17 125.9(5) . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 C17 115.6(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 117.6(5) . . ?
C13 C14 C18 120.4(5) . . ?
C15 C14 C18 121.9(5) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.3(5) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C19 123.4(4) . . ?
C15 C16 C11 119.3(5) . . ?
C15 C16 C19 117.2(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 118.3(4) . . ?
C25 C20 P1 123.5(4) . . ?
C25 C20 C21 118.0(5) . . ?
C20 C21 C26 125.8(5) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 C26 115.0(5) . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(5) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C27 120.9(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C27 121.6(5) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.3(5) . . ?
C25 C24 H24 118.4 . . ?
C20 C25 C28 125.0(5) . . ?
C24 C25 C20 119.1(5) . . ?
C24 C25 C28 115.7(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 107.5(3) . . ?
C30 C29 C31 108.4(5) . . ?
C30 C29 C32 108.9(4) . . ?
C31 C29 P2 108.9(4) . . ?
C31 C29 C32 108.0(4) . . ?
C32 C29 P2 115.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P2 114.3(4) . . ?
C34 C33 C35 106.9(4) . . ?
C35 C33 P2 110.2(4) . . ?
C36 C33 P2 108.4(4) . . ?
C36 C33 C34 108.6(4) . . ?
C36 C33 C35 108.3(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl5 C38 H38A 109.6 . . ?
Cl5 C38 H38B 109.6 . . ?
Cl6 C38 Cl5 110.3(3) . . ?
Cl6 C38 H38A 109.6 . . ?
Cl6 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
Cl3 C37 H37A 109.3 . . ?
Cl3 C37 H37B 109.3 . . ?
Cl4 C37 Cl3 111.7(3) . . ?
Cl4 C37 H37A 109.3 . . ?
Cl4 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 Fe1 1.1(4) . . . . ?
Pd1 P1 C1 C2 -96.0(5) . . . . ?
Pd1 P1 C1 C5 91.0(5) . . . . ?
Pd1 P1 C11 C12 -117.7(4) . . . . ?
Pd1 P1 C11 C16 62.0(4) . . . . ?
Pd1 P1 C20 C21 -175.2(3) . . . . ?
Pd1 P1 C20 C25 0.2(5) . . . . ?
Pd1 P2 C6 Fe1 -29.4(4) . . . . ?
Pd1 P2 C6 C7 62.6(5) . . . . ?
Pd1 P2 C6 C10 -127.9(4) . . . . ?
Pd1 P2 C29 C30 65.9(4) . . . . ?
Pd1 P2 C29 C31 -51.3(4) . . . . ?
Pd1 P2 C29 C32 -172.6(3) . . . . ?
Fe1 C1 C2 C3 59.4(4) . . . . ?
Fe1 C1 C5 C4 -60.8(4) . . . . ?
Fe1 C2 C3 C4 58.2(4) . . . . ?
Fe1 C3 C4 C5 57.8(4) . . . . ?
Fe1 C4 C5 C1 60.3(4) . . . . ?
Fe1 C6 C7 C8 -60.2(4) . . . . ?
Fe1 C6 C10 C9 60.0(4) . . . . ?
Fe1 C7 C8 C9 -58.8(4) . . . . ?
Fe1 C8 C9 C10 -57.4(4) . . . . ?
Fe1 C9 C10 C6 -58.6(4) . . . . ?
P1 C1 C2 Fe1 126.9(4) . . . . ?
P1 C1 C2 C3 -173.6(4) . . . . ?
P1 C1 C5 Fe1 -125.5(4) . . . . ?
P1 C1 C5 C4 173.8(4) . . . . ?
P1 C11 C12 C13 -169.5(4) . . . . ?
P1 C11 C12 C17 14.7(7) . . . . ?
P1 C11 C16 C15 168.8(4) . . . . ?
P1 C11 C16 C19 -16.1(7) . . . . ?
P1 C20 C21 C22 173.4(4) . . . . ?
P1 C20 C21 C26 -8.9(7) . . . . ?
P1 C20 C25 C24 -170.6(4) . . . . ?
P1 C20 C25 C28 14.8(7) . . . . ?
C1 P1 C11 C12 113.9(4) . . . . ?
C1 P1 C11 C16 -66.4(4) . . . . ?
C1 P1 C20 C21 -45.0(4) . . . . ?
C1 P1 C20 C25 130.3(4) . . . . ?
C1 C2 C3 Fe1 -58.1(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
P2 C6 C7 Fe1 -128.6(4) . . . . ?
P2 C6 C7 C8 171.2(4) . . . . ?
P2 C6 C10 Fe1 129.6(5) . . . . ?
P2 C6 C10 C9 -170.4(4) . . . . ?
C2 C1 C5 Fe1 60.2(4) . . . . ?
C2 C1 C5 C4 -0.5(6) . . . . ?
C2 C3 C4 Fe1 -58.2(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 Fe1 -59.7(4) . . . . ?
C3 C4 C5 C1 0.6(6) . . . . ?
C5 C1 C2 Fe1 -59.1(3) . . . . ?
C5 C1 C2 C3 0.3(6) . . . . ?
C6 P2 C29 C30 -59.8(4) . . . . ?
C6 P2 C29 C31 -177.0(4) . . . . ?
C6 P2 C29 C32 61.7(4) . . . . ?
C6 C7 C8 Fe1 58.9(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C6 C10 Fe1 -59.6(3) . . . . ?
C7 C6 C10 C9 0.4(6) . . . . ?
C7 C8 C9 Fe1 57.6(4) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 Fe1 58.3(4) . . . . ?
C8 C9 C10 C6 -0.3(6) . . . . ?
C10 C6 C7 Fe1 59.9(3) . . . . ?
C10 C6 C7 C8 -0.3(6) . . . . ?
C11 P1 C1 Fe1 120.9(3) . . . . ?
C11 P1 C1 C2 23.9(5) . . . . ?
C11 P1 C1 C5 -149.1(4) . . . . ?
C11 P1 C20 C21 60.7(4) . . . . ?
C11 P1 C20 C25 -123.9(4) . . . . ?
C11 C12 C13 C14 -2.9(8) . . . . ?
C12 C11 C16 C15 -11.5(7) . . . . ?
C12 C11 C16 C19 163.6(5) . . . . ?
C12 C13 C14 C15 -4.3(8) . . . . ?
C12 C13 C14 C18 178.6(5) . . . . ?
C13 C14 C15 C16 3.7(8) . . . . ?
C14 C15 C16 C11 4.3(8) . . . . ?
C14 C15 C16 C19 -171.2(5) . . . . ?
C16 C11 C12 C13 10.8(7) . . . . ?
C16 C11 C12 C17 -165.0(5) . . . . ?
C17 C12 C13 C14 173.3(5) . . . . ?
C18 C14 C15 C16 -179.3(5) . . . . ?
C20 P1 C1 Fe1 -126.1(3) . . . . ?
C20 P1 C1 C2 136.9(5) . . . . ?
C20 P1 C1 C5 -36.2(5) . . . . ?
C20 P1 C11 C12 11.1(5) . . . . ?
C20 P1 C11 C16 -169.2(4) . . . . ?
C20 C21 C22 C23 -1.6(8) . . . . ?
C21 C20 C25 C24 4.8(7) . . . . ?
C21 C20 C25 C28 -169.9(5) . . . . ?
C21 C22 C23 C24 2.9(8) . . . . ?
C21 C22 C23 C27 -178.7(5) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C20 -3.6(8) . . . . ?
C23 C24 C25 C28 171.5(5) . . . . ?
C25 C20 C21 C22 -2.3(7) . . . . ?
C25 C20 C21 C26 175.5(5) . . . . ?
C26 C21 C22 C23 -179.6(5) . . . . ?
C27 C23 C24 C25 -178.6(5) . . . . ?
C29 P2 C6 Fe1 91.4(4) . . . . ?
C29 P2 C6 C7 -176.6(4) . . . . ?
C29 P2 C6 C10 -7.1(6) . . . . ?
C33 P2 C6 Fe1 -155.2(4) . . . . ?
C33 P2 C6 C7 -63.2(5) . . . . ?
C33 P2 C6 C10 106.2(5) . . . . ?
C33 P2 C29 C30 -165.5(3) . . . . ?
C33 P2 C29 C31 77.3(4) . . . . ?
C33 P2 C29 C32 -44.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '130.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   22.0
_STOE_evaluation_integration_B   1.3
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 98.3
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order -
_STOE_evaluation_LANA_max_2theta_available 51.7
_STOE_evaluation_LANA_max_2theta_desired 51.7
_STOE_evaluation_LANA_mean_redundancy 2.9
_STOE_evaluation_LANA_number_refls_after_OR 22041
_STOE_evaluation_LANA_number_refls_outliers 8290
_STOE_evaluation_LANA_number_refls_total 30331
_STOE_evaluation_LANA_number_refls_unique 7644
_STOE_evaluation_LANA_number_refls_written 22041
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.2   10.8   16.4   22.0   27.6   33.2   38.8   44.4   50.0
#----------------------------------------------------------------------------
<Resolution>    6.52   3.62   2.45   1.84   1.48   1.24   1.07   0.94   0.85
N(total)         102    479   1144   2018   3094   4390   5763   7280   6061
<Redundancy>     2.6    2.8    2.9    2.8    2.8    2.8    2.9    2.9    3.0
Complet. [%%]    96.6  100.0  100.0  100.0  100.0  100.0  100.0  100.0   92.4
<I/sigma>      335.9  171.2   97.7   68.5   40.4   21.7   15.5    8.3    4.7
R(int)         0.049  0.057  0.073  0.060  0.065  0.070  0.069  0.089  0.122
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3300
_STOE_measurement_max_exposure_per_frame '240.0 s'
_STOE_measurement_mean_exposure_per_frame '240.0 s'
_STOE_measurement_min_exposure_per_frame '240.0 s'
_STOE_measurement_total_exposure_time '13.8 h'
_STOE_measurement_total_frame_number 207
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_i3304
_database_code_depnum_ccdc_archive 'CCDC 2243454'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 Cl2 Fe P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C41 H42 Cl4 Fe P2 Pd'
_chemical_formula_weight         900.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8066(6)
_cell_length_b                   11.6528(7)
_cell_length_c                   17.1079(9)
_cell_angle_alpha                75.563(4)
_cell_angle_beta                 78.165(4)
_cell_angle_gamma                62.693(4)
_cell_volume                     1843.49(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19649
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.24
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 7 1 0.0850
1 -7 -1 0.0620
-5 -3 -2 0.2090
5 5 1 0.1280
0 -1 -9 0.0260
0 1 9 0.0280

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13347
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.752
_diffrn_reflns_theta_min         1.236
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 207 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6211
_reflns_number_total             6971
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.7147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60476(2) 0.42175(2) 0.72435(2) 0.01637(6) Uani 1 1 d . . . . .
Fe1 Fe 0.97597(3) 0.45650(3) 0.74028(2) 0.02048(9) Uani 1 1 d . . . . .
Cl1 Cl 0.38186(5) 0.58932(6) 0.69441(3) 0.02200(12) Uani 1 1 d . . . . .
P1 P 0.82247(6) 0.24938(6) 0.75608(3) 0.01702(12) Uani 1 1 d . . . . .
C1 C 0.9272(2) 0.3039(2) 0.79434(14) 0.0197(5) Uani 1 1 d . . . . .
Cl2 Cl 0.48793(6) 0.29024(6) 0.78779(4) 0.02281(13) Uani 1 1 d . . . . .
P2 P 0.66438(6) 0.59175(6) 0.66707(4) 0.01816(13) Uani 1 1 d . . . . .
C2 C 1.0782(2) 0.2592(2) 0.77934(15) 0.0221(5) Uani 1 1 d . . . . .
H2 H 1.1405 0.1954 0.7471 0.027 Uiso 1 1 calc R U . . .
C3 C 1.1162(3) 0.3268(3) 0.82076(16) 0.0269(5) Uani 1 1 d . . . . .
H3 H 1.2085 0.3166 0.8210 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9928(3) 0.4129(3) 0.86207(15) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.9889 0.4689 0.8954 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8768(3) 0.4011(2) 0.84516(14) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.7817 0.4492 0.8642 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8369(2) 0.5824(2) 0.66298(14) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.9640(2) 0.5022(2) 0.61868(14) 0.0237(5) Uani 1 1 d . . . . .
H7 H 0.9725 0.4450 0.5848 0.028 Uiso 1 1 calc R U . . .
C8 C 1.0739(3) 0.5246(3) 0.63501(16) 0.0274(6) Uani 1 1 d . . . . .
H8 H 1.1694 0.4839 0.6140 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0189(3) 0.6165(3) 0.68714(17) 0.0282(6) Uani 1 1 d . . . . .
H9 H 1.0706 0.6482 0.7074 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8729(3) 0.6538(2) 0.70431(16) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.8098 0.7157 0.7376 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7936(2) 0.1157(2) 0.83015(14) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.7630(2) 0.0315(2) 0.79863(15) 0.0220(5) Uani 1 1 d . . . . .
C13 C 0.7405(3) -0.0712(2) 0.85078(16) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.7216 -0.1279 0.8286 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7447(3) -0.0940(3) 0.93352(16) 0.0298(6) Uani 1 1 d . . . . .
C15 C 0.7747(3) -0.0111(3) 0.96365(15) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.7798 -0.0264 1.0203 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7978(3) 0.0937(3) 0.91483(15) 0.0258(5) Uani 1 1 d . . . . .
C17 C 0.7514(3) 0.0434(2) 0.71014(14) 0.0241(5) Uani 1 1 d . . . . .
H17A H 0.7141 0.1362 0.6844 0.036 Uiso 1 1 calc R U . . .
H17B H 0.6883 0.0065 0.7058 0.036 Uiso 1 1 calc R U . . .
H17C H 0.8442 -0.0047 0.6829 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7161(4) -0.2045(3) 0.98873(19) 0.0429(8) Uani 1 1 d . . . . .
H18A H 0.6250 -0.1679 1.0208 0.064 Uiso 1 1 calc R U . . .
H18B H 0.7896 -0.2551 1.0253 0.064 Uiso 1 1 calc R U . . .
H18C H 0.7150 -0.2619 0.9560 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8266(3) 0.1748(3) 0.95780(16) 0.0355(6) Uani 1 1 d . . . . .
H19A H 0.9193 0.1720 0.9371 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8242 0.1397 1.0162 0.053 Uiso 1 1 calc R U . . .
H19C H 0.7553 0.2658 0.9483 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9515(2) 0.1585(2) 0.67802(14) 0.0194(5) Uani 1 1 d . . . . .
C21 C 0.9362(2) 0.2002(2) 0.59431(14) 0.0199(5) Uani 1 1 d . . . . .
C22 C 1.0377(2) 0.1276(2) 0.53877(15) 0.0226(5) Uani 1 1 d . . . . .
H22 H 1.0273 0.1577 0.4825 0.027 Uiso 1 1 calc R U . . .
C23 C 1.1531(3) 0.0130(2) 0.56283(16) 0.0254(5) Uani 1 1 d . . . . .
C24 C 1.1641(3) -0.0301(2) 0.64552(16) 0.0256(5) Uani 1 1 d . . . . .
H24 H 1.2412 -0.1100 0.6630 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0674(2) 0.0386(2) 0.70370(15) 0.0226(5) Uani 1 1 d . . . . .
C26 C 0.8120(2) 0.3169(2) 0.55991(14) 0.0228(5) Uani 1 1 d . . . . .
H26A H 0.7265 0.3206 0.5946 0.034 Uiso 1 1 calc R U . . .
H26B H 0.8064 0.3092 0.5051 0.034 Uiso 1 1 calc R U . . .
H26C H 0.8221 0.3972 0.5575 0.034 Uiso 1 1 calc R U . . .
C27 C 1.2630(3) -0.0624(3) 0.50266(18) 0.0354(6) Uani 1 1 d . . . . .
H27A H 1.2209 -0.0484 0.4535 0.053 Uiso 1 1 calc R U . . .
H27B H 1.3031 -0.1561 0.5262 0.053 Uiso 1 1 calc R U . . .
H27C H 1.3370 -0.0320 0.4888 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0956(3) -0.0275(3) 0.79065(16) 0.0268(5) Uani 1 1 d . . . . .
H28A H 1.0660 0.0395 0.8242 0.040 Uiso 1 1 calc R U . . .
H28B H 1.1959 -0.0841 0.7926 0.040 Uiso 1 1 calc R U . . .
H28C H 1.0430 -0.0805 0.8113 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6333(2) 0.6585(2) 0.56059(14) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.5635(2) 0.6191(2) 0.52036(15) 0.0217(5) Uani 1 1 d . . . . .
H30 H 0.5220 0.5626 0.5498 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5542(2) 0.6617(2) 0.43793(15) 0.0220(5) Uani 1 1 d . . . . .
H31 H 0.5079 0.6328 0.4110 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6115(3) 0.7456(2) 0.39445(15) 0.0259(5) Uani 1 1 d . . . . .
H32 H 0.6040 0.7749 0.3378 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6798(3) 0.7872(3) 0.43310(15) 0.0275(5) Uani 1 1 d . . . . .
H33 H 0.7179 0.8462 0.4032 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6929(3) 0.7431(2) 0.51539(15) 0.0246(5) Uani 1 1 d . . . . .
H34 H 0.7423 0.7701 0.5414 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5629(2) 0.7210(2) 0.72742(15) 0.0206(5) Uani 1 1 d . . . . .
C36 C 0.5233(3) 0.8532(2) 0.69508(16) 0.0264(5) Uani 1 1 d . . . . .
H36 H 0.5395 0.8804 0.6383 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4601(3) 0.9451(3) 0.74584(18) 0.0321(6) Uani 1 1 d . . . . .
H37 H 0.4324 1.0355 0.7235 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4369(3) 0.9072(3) 0.82834(17) 0.0314(6) Uani 1 1 d . . . . .
H38 H 0.3965 0.9708 0.8628 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4725(3) 0.7766(3) 0.86089(16) 0.0274(5) Uani 1 1 d . . . . .
H39 H 0.4548 0.7503 0.9176 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5343(2) 0.6837(2) 0.81060(15) 0.0244(5) Uani 1 1 d . . . . .
H40 H 0.5574 0.5940 0.8330 0.029 Uiso 1 1 calc R U . . .
Cl3 Cl 0.37150(8) 0.49420(7) 0.96644(4) 0.03794(16) Uani 1 1 d . . . . .
Cl4 Cl 0.08801(8) 0.65470(7) 0.91901(5) 0.04157(17) Uani 1 1 d . . . . .
C41 C 0.2543(3) 0.5336(4) 0.89651(19) 0.0481(8) Uani 1 1 d . . . . .
H41A H 0.2932 0.5635 0.8420 0.058 Uiso 1 1 calc R U . . .
H41B H 0.2460 0.4533 0.8944 0.058 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 Cl1 2.3599(6) . ?
Pd1 P1 2.3471(6) . ?
Pd1 Cl2 2.3461(6) . ?
Pd1 P2 2.2899(6) . ?
Fe1 C1 2.033(2) . ?
Fe1 C2 2.039(2) . ?
Fe1 C3 2.047(2) . ?
Fe1 C4 2.043(3) . ?
Fe1 C5 2.013(2) . ?
Fe1 C6 1.996(2) . ?
Fe1 C7 2.031(2) . ?
Fe1 C8 2.066(2) . ?
Fe1 C9 2.072(3) . ?
Fe1 C10 2.033(3) . ?
P1 C1 1.812(2) . ?
P1 C11 1.852(2) . ?
P1 C20 1.853(2) . ?
C1 C2 1.454(3) . ?
C1 C5 1.437(3) . ?
P2 C6 1.804(2) . ?
P2 C29 1.828(2) . ?
P2 C35 1.825(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(3) . ?
C6 C10 1.431(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(4) . ?
C11 C16 1.413(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.511(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 C15 1.381(4) . ?
C14 C18 1.511(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 C19 1.498(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.411(3) . ?
C20 C25 1.424(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.499(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 C24 1.388(4) . ?
C23 C27 1.495(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 C28 1.516(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.393(3) . ?
C29 C34 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C40 1.394(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 H40 0.9500 . ?
Cl3 C41 1.749(3) . ?
Cl4 C41 1.741(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
P1 Pd1 Cl1 177.77(2) . . ?
Cl2 Pd1 Cl1 86.11(2) . . ?
Cl2 Pd1 P1 91.68(2) . . ?
P2 Pd1 Cl1 80.49(2) . . ?
P2 Pd1 P1 101.73(2) . . ?
P2 Pd1 Cl2 165.68(2) . . ?
C1 Fe1 C2 41.84(9) . . ?
C1 Fe1 C3 69.30(10) . . ?
C1 Fe1 C4 69.16(10) . . ?
C1 Fe1 C8 142.05(10) . . ?
C1 Fe1 C9 177.93(10) . . ?
C2 Fe1 C3 40.33(10) . . ?
C2 Fe1 C4 68.46(10) . . ?
C2 Fe1 C8 113.37(10) . . ?
C2 Fe1 C9 140.00(10) . . ?
C3 Fe1 C8 111.75(10) . . ?
C3 Fe1 C9 111.61(10) . . ?
C4 Fe1 C3 40.70(11) . . ?
C4 Fe1 C8 137.61(10) . . ?
C4 Fe1 C9 110.21(11) . . ?
C5 Fe1 C1 41.60(10) . . ?
C5 Fe1 C2 69.66(10) . . ?
C5 Fe1 C3 69.03(10) . . ?
C5 Fe1 C4 40.79(10) . . ?
C5 Fe1 C7 141.03(10) . . ?
C5 Fe1 C8 176.34(11) . . ?
C5 Fe1 C9 136.69(11) . . ?
C5 Fe1 C10 109.16(10) . . ?
C6 Fe1 C1 109.95(9) . . ?
C6 Fe1 C2 139.40(10) . . ?
C6 Fe1 C3 179.08(10) . . ?
C6 Fe1 C4 138.66(10) . . ?
C6 Fe1 C5 110.06(10) . . ?
C6 Fe1 C7 41.99(10) . . ?
C6 Fe1 C8 69.17(10) . . ?
C6 Fe1 C9 69.13(10) . . ?
C6 Fe1 C10 41.61(10) . . ?
C7 Fe1 C1 112.50(10) . . ?
C7 Fe1 C2 112.12(10) . . ?
C7 Fe1 C3 138.67(10) . . ?
C7 Fe1 C4 178.14(10) . . ?
C7 Fe1 C8 40.54(10) . . ?
C7 Fe1 C9 68.16(11) . . ?
C7 Fe1 C10 69.33(10) . . ?
C8 Fe1 C9 39.66(11) . . ?
C10 Fe1 C1 137.75(10) . . ?
C10 Fe1 C2 178.54(10) . . ?
C10 Fe1 C3 138.64(11) . . ?
C10 Fe1 C4 110.10(11) . . ?
C10 Fe1 C8 67.78(10) . . ?
C10 Fe1 C9 40.37(10) . . ?
C1 P1 Pd1 111.86(8) . . ?
C1 P1 C11 111.22(11) . . ?
C1 P1 C20 100.63(11) . . ?
C11 P1 Pd1 109.07(7) . . ?
C11 P1 C20 101.62(11) . . ?
C20 P1 Pd1 121.78(8) . . ?
P1 C1 Fe1 126.62(12) . . ?
C2 C1 Fe1 69.29(13) . . ?
C2 C1 P1 127.01(19) . . ?
C5 C1 Fe1 68.45(13) . . ?
C5 C1 P1 126.62(18) . . ?
C5 C1 C2 106.4(2) . . ?
C6 P2 Pd1 124.22(8) . . ?
C6 P2 C29 99.74(11) . . ?
C6 P2 C35 100.18(11) . . ?
C29 P2 Pd1 115.02(8) . . ?
C35 P2 Pd1 106.86(8) . . ?
C35 P2 C29 109.43(11) . . ?
Fe1 C2 H2 126.7 . . ?
C1 C2 Fe1 68.86(13) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.16(15) . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.8 . . ?
C2 C3 Fe1 69.52(14) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.4(2) . . ?
C4 C3 Fe1 69.49(14) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 69.81(14) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 68.46(14) . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 125.1 . . ?
C1 C5 Fe1 69.95(13) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 70.75(14) . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 H5 125.7 . . ?
P2 C6 Fe1 123.99(13) . . ?
C7 C6 Fe1 70.27(13) . . ?
C7 C6 P2 127.22(19) . . ?
C10 C6 Fe1 70.55(14) . . ?
C10 C6 P2 125.77(19) . . ?
C10 C6 C7 107.0(2) . . ?
Fe1 C7 H7 126.4 . . ?
C6 C7 Fe1 67.74(13) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 71.08(15) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 127.4 . . ?
C7 C8 Fe1 68.38(14) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 Fe1 70.37(15) . . ?
C9 C8 C7 109.0(2) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 127.4 . . ?
C8 C9 Fe1 69.97(15) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.3(2) . . ?
C10 C9 Fe1 68.34(14) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.6 . . ?
C6 C10 Fe1 67.84(13) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 71.29(15) . . ?
C9 C10 C6 108.3(2) . . ?
C9 C10 H10 125.9 . . ?
C12 C11 P1 116.63(17) . . ?
C12 C11 C16 118.4(2) . . ?
C16 C11 P1 125.00(19) . . ?
C11 C12 C17 125.0(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 C17 115.3(2) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C18 121.1(3) . . ?
C15 C14 C18 121.6(2) . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 123.1(2) . . ?
C16 C15 H15 118.5 . . ?
C11 C16 C19 125.0(2) . . ?
C15 C16 C11 119.1(2) . . ?
C15 C16 C19 116.0(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 122.65(17) . . ?
C21 C20 C25 118.6(2) . . ?
C25 C20 P1 118.73(17) . . ?
C20 C21 C26 123.9(2) . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 C26 116.3(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 117.6(2) . . ?
C22 C23 C27 121.8(2) . . ?
C24 C23 C27 120.6(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(2) . . ?
C25 C24 H24 118.6 . . ?
C20 C25 C28 126.4(2) . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 C28 114.6(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 122.20(18) . . ?
C30 C29 C34 118.5(2) . . ?
C34 C29 P2 119.08(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P2 122.70(19) . . ?
C36 C35 C40 119.1(2) . . ?
C40 C35 P2 118.04(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
Cl3 C41 H41A 108.8 . . ?
Cl3 C41 H41B 108.8 . . ?
Cl4 C41 Cl3 113.80(18) . . ?
Cl4 C41 H41A 108.8 . . ?
Cl4 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 Fe1 -52.93(16) . . . . ?
Pd1 P1 C1 C2 -143.41(19) . . . . ?
Pd1 P1 C1 C5 36.1(2) . . . . ?
Pd1 P1 C11 C12 79.72(18) . . . . ?
Pd1 P1 C11 C16 -99.2(2) . . . . ?
Pd1 P1 C20 C21 10.2(2) . . . . ?
Pd1 P1 C20 C25 -166.81(15) . . . . ?
Pd1 P2 C6 Fe1 -24.42(19) . . . . ?
Pd1 P2 C6 C7 65.6(2) . . . . ?
Pd1 P2 C6 C10 -113.9(2) . . . . ?
Pd1 P2 C29 C30 7.2(2) . . . . ?
Pd1 P2 C29 C34 -166.71(16) . . . . ?
Pd1 P2 C35 C36 -151.42(19) . . . . ?
Pd1 P2 C35 C40 33.9(2) . . . . ?
Fe1 C1 C2 C3 59.28(17) . . . . ?
Fe1 C1 C5 C4 -60.51(17) . . . . ?
Fe1 C2 C3 C4 58.78(18) . . . . ?
Fe1 C3 C4 C5 57.66(18) . . . . ?
Fe1 C4 C5 C1 60.01(16) . . . . ?
Fe1 C6 C7 C8 -60.33(17) . . . . ?
Fe1 C6 C10 C9 60.03(18) . . . . ?
Fe1 C7 C8 C9 -58.74(18) . . . . ?
Fe1 C8 C9 C10 -57.71(18) . . . . ?
Fe1 C9 C10 C6 -57.89(17) . . . . ?
P1 C1 C2 Fe1 120.90(19) . . . . ?
P1 C1 C2 C3 -179.82(18) . . . . ?
P1 C1 C5 Fe1 -120.36(19) . . . . ?
P1 C1 C5 C4 179.12(18) . . . . ?
P1 C11 C12 C13 179.82(18) . . . . ?
P1 C11 C12 C17 -0.4(3) . . . . ?
P1 C11 C16 C15 -179.74(19) . . . . ?
P1 C11 C16 C19 -0.2(4) . . . . ?
P1 C20 C21 C22 179.65(17) . . . . ?
P1 C20 C21 C26 -3.4(3) . . . . ?
P1 C20 C25 C24 179.80(18) . . . . ?
P1 C20 C25 C28 2.2(3) . . . . ?
C1 P1 C11 C12 -156.44(17) . . . . ?
C1 P1 C11 C16 24.6(2) . . . . ?
C1 P1 C20 C21 -113.9(2) . . . . ?
C1 P1 C20 C25 69.0(2) . . . . ?
C1 C2 C3 Fe1 -58.48(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
P2 C6 C7 Fe1 -118.3(2) . . . . ?
P2 C6 C7 C8 -178.59(18) . . . . ?
P2 C6 C10 Fe1 118.45(19) . . . . ?
P2 C6 C10 C9 178.48(18) . . . . ?
P2 C29 C30 C31 -173.49(18) . . . . ?
P2 C29 C34 C33 175.2(2) . . . . ?
P2 C35 C36 C37 -172.8(2) . . . . ?
P2 C35 C40 C39 172.26(19) . . . . ?
C2 C1 C5 Fe1 59.19(16) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C2 C3 C4 Fe1 -58.79(17) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 Fe1 -58.48(18) . . . . ?
C3 C4 C5 C1 1.5(3) . . . . ?
C5 C1 C2 Fe1 -58.65(16) . . . . ?
C5 C1 C2 C3 0.6(3) . . . . ?
C6 P2 C29 C30 142.4(2) . . . . ?
C6 P2 C29 C34 -31.5(2) . . . . ?
C6 P2 C35 C36 77.9(2) . . . . ?
C6 P2 C35 C40 -96.8(2) . . . . ?
C6 C7 C8 Fe1 58.21(16) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C10 Fe1 -61.16(16) . . . . ?
C7 C6 C10 C9 -1.1(3) . . . . ?
C7 C8 C9 Fe1 57.53(17) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 Fe1 58.71(18) . . . . ?
C8 C9 C10 C6 0.8(3) . . . . ?
C10 C6 C7 Fe1 61.34(16) . . . . ?
C10 C6 C7 C8 1.0(3) . . . . ?
C11 P1 C1 Fe1 -175.17(13) . . . . ?
C11 P1 C1 C2 94.3(2) . . . . ?
C11 P1 C1 C5 -86.2(2) . . . . ?
C11 P1 C20 C21 131.6(2) . . . . ?
C11 P1 C20 C25 -45.5(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C12 C11 C16 C19 -179.1(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C14 C18 178.4(3) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C14 C15 C16 C19 179.0(3) . . . . ?
C16 C11 C12 C13 -1.2(3) . . . . ?
C16 C11 C12 C17 178.6(2) . . . . ?
C17 C12 C13 C14 -178.7(2) . . . . ?
C18 C14 C15 C16 -178.2(3) . . . . ?
C20 P1 C1 Fe1 77.81(16) . . . . ?
C20 P1 C1 C2 -12.7(2) . . . . ?
C20 P1 C1 C5 166.8(2) . . . . ?
C20 P1 C11 C12 -50.1(2) . . . . ?
C20 P1 C11 C16 131.0(2) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C20 C25 C24 2.6(3) . . . . ?
C21 C20 C25 C28 -175.0(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C27 -178.5(2) . . . . ?
C22 C23 C24 C25 -2.0(4) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C23 C24 C25 C28 177.9(2) . . . . ?
C25 C20 C21 C22 -3.3(3) . . . . ?
C25 C20 C21 C26 173.7(2) . . . . ?
C26 C21 C22 C23 -175.9(2) . . . . ?
C27 C23 C24 C25 177.8(2) . . . . ?
C29 P2 C6 Fe1 -153.89(15) . . . . ?
C29 P2 C6 C7 -63.8(2) . . . . ?
C29 P2 C6 C10 116.6(2) . . . . ?
C29 P2 C35 C36 -26.3(2) . . . . ?
C29 P2 C35 C40 159.04(18) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C30 C29 C34 C33 1.0(4) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C29 -1.8(4) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
C35 P2 C6 Fe1 94.17(16) . . . . ?
C35 P2 C6 C7 -175.8(2) . . . . ?
C35 P2 C6 C10 4.7(2) . . . . ?
C35 P2 C29 C30 -113.1(2) . . . . ?
C35 P2 C29 C34 73.0(2) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C35 C40 C39 -2.6(4) . . . . ?
C36 C37 C38 C39 -2.2(4) . . . . ?
C37 C38 C39 C40 1.4(4) . . . . ?
C38 C39 C40 C35 1.0(4) . . . . ?
C40 C35 C36 C37 1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '130.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 98.2
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 51.6
_STOE_evaluation_LANA_max_2theta_desired 51.6
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 13347
_STOE_evaluation_LANA_number_refls_outliers 1217
_STOE_evaluation_LANA_number_refls_total 14564
_STOE_evaluation_LANA_number_refls_unique 6971
_STOE_evaluation_LANA_number_refls_written 13347
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           4.6   10.2   15.8   21.4   27.0   32.6   38.2   43.8   49.4
#----------------------------------------------------------------------------
<Resolution>    7.71   3.79   2.51   1.89   1.51   1.26   1.08   0.95   0.86
N(total)          43    236    532    926   1452   2041   2696   3296   3342
<Redundancy>     2.3    2.1    2.0    2.0    2.0    1.9    1.9    1.9    1.9
Complet. [%%]    90.0   95.4   99.6  100.0  100.0  100.0  100.0   99.8   93.5
<I/sigma>      708.7  456.9  285.8  223.7  143.7   86.4   66.7   38.1   21.1
R(int)         0.038  0.018  0.015  0.014  0.017  0.018  0.021  0.027  0.042
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3304
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '3.5 h'
_STOE_measurement_total_frame_number 207
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_sv1348
_database_code_depnum_ccdc_archive 'CCDC 2243458'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Cl Fe N P Pd, F6 Sb'
_chemical_formula_sum            'C24 H24 Cl F6 Fe N P Pd Sb'
_chemical_formula_weight         790.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9682(7)
_cell_length_b                   10.3965(4)
_cell_length_c                   19.4858(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.946(4)
_cell_angle_gamma                90
_cell_volume                     2549.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13149
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.46
_cell_measurement_theta_min      4.68
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    20.576
_exptl_absorpt_correction_T_max  0.6630
_exptl_absorpt_correction_T_min  0.0458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -8 0.0240
3 -1 8 0.0550
-1 -7 -1 0.0620
1 6 1 0.0890
-1 0 1 0.0050
1 0 -1 0.0100

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10364
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.460
_diffrn_reflns_theta_min         4.854
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
 883 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3647
_reflns_number_total             4699
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.922
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1251P)²+9.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.52630(18) 0.2305(2) 0.29692(11) 0.0351(5) Uani 1 1 d . . . . .
Pd1 Pd 0.55078(5) 0.21777(6) 0.41183(3) 0.0359(2) Uani 1 1 d . . . . .
Cl1 Cl 0.37406(19) 0.2214(2) 0.41721(12) 0.0455(5) Uani 1 1 d . . . . .
Fe1 Fe 0.75913(11) 0.19532(13) 0.40613(7) 0.0366(3) Uani 1 1 d . . . . .
N1 N 0.6147(7) 0.2269(8) 0.5227(4) 0.0419(18) Uani 1 1 d . . . . .
C1 C 0.6629(7) 0.2100(8) 0.3020(5) 0.0371(19) Uani 1 1 d . . . . .
C2 C 0.7427(8) 0.3082(8) 0.3142(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.7313 0.3985 0.3112 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8432(8) 0.2435(11) 0.3317(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.9107 0.2844 0.3419 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8260(8) 0.1083(9) 0.3314(5) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.8795 0.0439 0.3411 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7154(7) 0.0869(9) 0.3144(4) 0.0376(19) Uani 1 1 d . . . . .
H5 H 0.6814 0.0055 0.3115 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7149(8) 0.2076(8) 0.5066(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.7881(8) 0.3072(10) 0.4993(5) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.7770 0.3974 0.5006 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8811(8) 0.2433(10) 0.4895(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.9446 0.2843 0.4848 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8634(8) 0.1105(11) 0.4878(5) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.9136 0.0474 0.4819 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7606(8) 0.0837(9) 0.4961(5) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.7280 0.0017 0.4950 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4847(7) 0.3872(9) 0.2617(5) 0.0370(19) Uani 1 1 d . . . . .
C12 C 0.5146(7) 0.4958(10) 0.3051(5) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.5577 0.4851 0.3516 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4826(8) 0.6162(9) 0.2813(5) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.5043 0.6884 0.3111 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4180(8) 0.6344(10) 0.2132(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.3951 0.7178 0.1963 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3883(8) 0.5252(10) 0.1706(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.3435 0.5353 0.1246 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4221(8) 0.4055(9) 0.1936(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.4030 0.3338 0.1629 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4529(7) 0.1120(9) 0.2372(5) 0.0378(19) Uani 1 1 d . . . . .
C18 C 0.4884(8) 0.0739(9) 0.1778(5) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.5538 0.1048 0.1705 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4257(7) -0.0101(9) 0.1301(5) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.4493 -0.0376 0.0900 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3307(8) -0.0543(9) 0.1395(5) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.2883 -0.1100 0.1054 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2961(8) -0.0172(10) 0.1993(5) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.2313 -0.0498 0.2068 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3571(7) 0.0676(9) 0.2477(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.3331 0.0950 0.2877 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5798(9) 0.1245(11) 0.5663(5) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.5029 0.1307 0.5611 0.076 Uiso 1 1 calc R U . . .
H23B H 0.6165 0.1361 0.6161 0.076 Uiso 1 1 calc R U . . .
H23C H 0.5972 0.0397 0.5502 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5949(9) 0.3568(10) 0.5484(5) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.6070 0.4218 0.5148 0.074 Uiso 1 1 calc R U . . .
H24B H 0.6433 0.3720 0.5947 0.074 Uiso 1 1 calc R U . . .
H24C H 0.5213 0.3623 0.5527 0.074 Uiso 1 1 calc R U . . .
F1 F 0.7540(5) 0.1289(5) 0.1642(3) 0.0487(13) Uani 1 1 d . . . . .
Sb1 Sb 0.71389(5) 0.20686(5) 0.07518(3) 0.0370(2) Uani 1 1 d . . . . .
F2 F 0.6672(5) 0.2857(5) -0.0133(3) 0.0482(14) Uani 1 1 d . . . . .
F3 F 0.8065(4) 0.0957(5) 0.0419(3) 0.0457(12) Uani 1 1 d . . . . .
F4 F 0.6222(5) 0.3149(6) 0.1102(3) 0.0518(14) Uani 1 1 d . . . . .
F5 F 0.8242(5) 0.3256(6) 0.1022(3) 0.0497(13) Uani 1 1 d . . . . .
F6 F 0.6053(4) 0.0834(5) 0.0479(3) 0.0463(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
P1 Pd1 2.189(2) . ?
P1 C1 1.764(10) . ?
P1 C11 1.800(9) . ?
P1 C17 1.801(9) . ?
Pd1 Cl1 2.320(2) . ?
Pd1 Fe1 2.7409(16) . ?
Pd1 N1 2.121(8) . ?
Pd1 C6 2.461(9) . ?
Fe1 C1 2.117(9) . ?
Fe1 C2 2.110(9) . ?
Fe1 C3 2.075(10) . ?
Fe1 C4 2.073(10) . ?
Fe1 C5 2.074(9) . ?
Fe1 C6 2.173(10) . ?
Fe1 C7 2.112(9) . ?
Fe1 C8 2.037(9) . ?
Fe1 C9 2.025(10) . ?
Fe1 C10 2.098(9) . ?
N1 C6 1.422(13) . ?
N1 C23 1.499(12) . ?
N1 C24 1.484(13) . ?
C1 C2 1.432(12) . ?
C1 C5 1.443(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(14) . ?
C6 C10 1.453(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(13) . ?
C11 C16 1.391(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(13) . ?
C17 C22 1.386(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(13) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 Sb1 1.872(5) . ?
Sb1 F2 1.873(6) . ?
Sb1 F3 1.891(6) . ?
Sb1 F4 1.880(6) . ?
Sb1 F5 1.866(6) . ?
Sb1 F6 1.885(5) . ?

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 P1 Pd1 92.3(3) . . ?
C1 P1 C11 109.6(4) . . ?
C1 P1 C17 108.7(4) . . ?
C11 P1 Pd1 113.6(3) . . ?
C11 P1 C17 108.0(4) . . ?
C17 P1 Pd1 122.9(3) . . ?
P1 Pd1 Cl1 98.28(9) . . ?
P1 Pd1 Fe1 82.24(7) . . ?
P1 Pd1 C6 131.0(2) . . ?
Cl1 Pd1 Fe1 176.05(7) . . ?
Cl1 Pd1 C6 130.7(2) . . ?
N1 Pd1 P1 164.6(2) . . ?
N1 Pd1 Cl1 95.8(2) . . ?
N1 Pd1 Fe1 84.1(2) . . ?
N1 Pd1 C6 35.2(3) . . ?
C6 Pd1 Fe1 49.0(2) . . ?
C1 Fe1 Pd1 71.0(3) . . ?
C1 Fe1 C6 129.6(4) . . ?
C2 Fe1 Pd1 95.1(3) . . ?
C2 Fe1 C1 39.6(3) . . ?
C2 Fe1 C6 137.6(3) . . ?
C2 Fe1 C7 112.6(4) . . ?
C3 Fe1 Pd1 134.2(3) . . ?
C3 Fe1 C1 66.4(4) . . ?
C3 Fe1 C2 40.0(4) . . ?
C3 Fe1 C6 155.9(4) . . ?
C3 Fe1 C7 116.9(4) . . ?
C3 Fe1 C10 144.8(4) . . ?
C4 Fe1 Pd1 130.5(3) . . ?
C4 Fe1 C1 66.9(4) . . ?
C4 Fe1 C2 67.7(4) . . ?
C4 Fe1 C3 40.1(4) . . ?
C4 Fe1 C5 39.7(4) . . ?
C4 Fe1 C6 154.7(3) . . ?
C4 Fe1 C7 145.7(4) . . ?
C4 Fe1 C10 115.1(4) . . ?
C5 Fe1 Pd1 90.8(3) . . ?
C5 Fe1 C1 40.3(3) . . ?
C5 Fe1 C2 67.6(4) . . ?
C5 Fe1 C3 67.0(4) . . ?
C5 Fe1 C6 137.1(4) . . ?
C5 Fe1 C7 174.5(4) . . ?
C5 Fe1 C10 111.4(4) . . ?
C6 Fe1 Pd1 58.8(3) . . ?
C7 Fe1 Pd1 83.8(3) . . ?
C7 Fe1 C1 136.6(4) . . ?
C7 Fe1 C6 39.1(4) . . ?
C8 Fe1 Pd1 122.1(3) . . ?
C8 Fe1 C1 155.8(4) . . ?
C8 Fe1 C2 116.2(4) . . ?
C8 Fe1 C3 93.4(4) . . ?
C8 Fe1 C4 106.9(4) . . ?
C8 Fe1 C5 145.0(4) . . ?
C8 Fe1 C6 65.8(4) . . ?
C8 Fe1 C7 40.3(4) . . ?
C8 Fe1 C10 67.7(4) . . ?
C9 Fe1 Pd1 118.9(3) . . ?
C9 Fe1 C1 155.9(4) . . ?
C9 Fe1 C2 145.2(4) . . ?
C9 Fe1 C3 106.9(4) . . ?
C9 Fe1 C4 92.8(4) . . ?
C9 Fe1 C5 115.6(4) . . ?
C9 Fe1 C6 65.7(4) . . ?
C9 Fe1 C7 67.5(4) . . ?
C9 Fe1 C8 40.3(4) . . ?
C9 Fe1 C10 39.9(4) . . ?
C10 Fe1 Pd1 79.9(3) . . ?
C10 Fe1 C1 136.5(4) . . ?
C10 Fe1 C2 174.9(4) . . ?
C10 Fe1 C6 39.7(3) . . ?
C10 Fe1 C7 67.8(4) . . ?
C6 N1 Pd1 85.6(5) . . ?
C6 N1 C23 116.2(8) . . ?
C6 N1 C24 116.4(8) . . ?
C23 N1 Pd1 116.7(6) . . ?
C24 N1 Pd1 109.1(6) . . ?
C24 N1 C23 110.7(8) . . ?
P1 C1 Fe1 114.5(5) . . ?
C2 C1 P1 126.8(7) . . ?
C2 C1 Fe1 69.9(5) . . ?
C2 C1 C5 108.2(8) . . ?
C5 C1 P1 122.9(7) . . ?
C5 C1 Fe1 68.3(5) . . ?
Fe1 C2 H2 125.7 . . ?
C1 C2 Fe1 70.5(5) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.5(8) . . ?
C3 C2 Fe1 68.7(5) . . ?
C3 C2 H2 126.7 . . ?
Fe1 C3 H3 125.1 . . ?
C2 C3 Fe1 71.3(6) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 Fe1 69.9(6) . . ?
C4 C3 C2 109.2(8) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 125.3 . . ?
C3 C4 Fe1 70.0(6) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 70.2(6) . . ?
C5 C4 C3 107.9(8) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 124.1 . . ?
C1 C5 Fe1 71.5(5) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.1(5) . . ?
C4 C5 C1 108.1(8) . . ?
C4 C5 H5 125.9 . . ?
Fe1 C6 Pd1 72.2(3) . . ?
N1 C6 Pd1 59.2(4) . . ?
N1 C6 Fe1 131.3(6) . . ?
N1 C6 C7 125.6(8) . . ?
N1 C6 C10 125.6(8) . . ?
C7 C6 Pd1 111.5(6) . . ?
C7 C6 Fe1 68.1(5) . . ?
C7 C6 C10 108.8(9) . . ?
C10 C6 Pd1 103.9(6) . . ?
C10 C6 Fe1 67.4(5) . . ?
Fe1 C7 H7 124.8 . . ?
C6 C7 Fe1 72.8(5) . . ?
C6 C7 H7 126.9 . . ?
C8 C7 Fe1 67.1(5) . . ?
C8 C7 C6 106.1(9) . . ?
C8 C7 H7 126.9 . . ?
Fe1 C8 H8 123.9 . . ?
C7 C8 Fe1 72.7(5) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Fe1 69.4(5) . . ?
C9 C8 C7 108.8(9) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 123.6 . . ?
C8 C9 Fe1 70.3(6) . . ?
C8 C9 H9 124.9 . . ?
C8 C9 C10 110.3(9) . . ?
C10 C9 Fe1 72.8(5) . . ?
C10 C9 H9 124.9 . . ?
Fe1 C10 H10 124.3 . . ?
C6 C10 Fe1 72.9(5) . . ?
C6 C10 H10 127.1 . . ?
C9 C10 Fe1 67.3(6) . . ?
C9 C10 C6 105.7(9) . . ?
C9 C10 H10 127.1 . . ?
C12 C11 P1 118.9(7) . . ?
C16 C11 P1 122.7(7) . . ?
C16 C11 C12 118.4(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(9) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(9) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(8) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(9) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 P1 119.9(7) . . ?
C22 C17 P1 119.1(7) . . ?
C22 C17 C18 120.8(8) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.3(9) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(9) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(9) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(9) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.7(9) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 Sb1 F2 177.3(3) . . ?
F1 Sb1 F3 89.8(2) . . ?
F1 Sb1 F4 88.9(3) . . ?
F1 Sb1 F6 89.3(2) . . ?
F2 Sb1 F3 92.4(2) . . ?
F2 Sb1 F4 88.9(3) . . ?
F2 Sb1 F6 89.1(2) . . ?
F4 Sb1 F3 178.6(3) . . ?
F4 Sb1 F6 90.8(3) . . ?
F5 Sb1 F1 90.1(3) . . ?
F5 Sb1 F2 91.5(3) . . ?
F5 Sb1 F3 89.6(3) . . ?
F5 Sb1 F4 90.7(3) . . ?
F5 Sb1 F6 178.4(3) . . ?
F6 Sb1 F3 88.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 Fe1 106.1(8) . . . . ?
P1 C1 C2 C3 165.6(7) . . . . ?
P1 C1 C5 Fe1 -105.9(7) . . . . ?
P1 C1 C5 C4 -166.6(7) . . . . ?
P1 C11 C12 C13 -178.3(8) . . . . ?
P1 C11 C16 C15 176.7(8) . . . . ?
P1 C17 C18 C19 -175.1(7) . . . . ?
P1 C17 C22 C21 175.6(7) . . . . ?
Pd1 P1 C1 Fe1 -2.4(4) . . . . ?
Pd1 P1 C1 C2 -84.9(8) . . . . ?
Pd1 P1 C1 C5 76.7(8) . . . . ?
Pd1 P1 C11 C12 27.6(8) . . . . ?
Pd1 P1 C11 C16 -151.1(7) . . . . ?
Pd1 P1 C17 C18 -140.5(6) . . . . ?
Pd1 P1 C17 C22 44.8(9) . . . . ?
Pd1 N1 C6 Fe1 4.6(7) . . . . ?
Pd1 N1 C6 C7 95.7(9) . . . . ?
Pd1 N1 C6 C10 -85.3(9) . . . . ?
Pd1 C6 C7 Fe1 -59.2(4) . . . . ?
Pd1 C6 C7 C8 -118.2(7) . . . . ?
Pd1 C6 C10 Fe1 63.6(4) . . . . ?
Pd1 C6 C10 C9 123.2(7) . . . . ?
Fe1 C1 C2 C3 59.5(6) . . . . ?
Fe1 C1 C5 C4 -60.8(6) . . . . ?
Fe1 C2 C3 C4 59.8(7) . . . . ?
Fe1 C3 C4 C5 60.2(7) . . . . ?
Fe1 C4 C5 C1 61.7(6) . . . . ?
Fe1 C6 C7 C8 -59.0(6) . . . . ?
Fe1 C6 C10 C9 59.6(6) . . . . ?
Fe1 C7 C8 C9 -60.3(7) . . . . ?
Fe1 C8 C9 C10 -62.2(7) . . . . ?
Fe1 C9 C10 C6 -63.3(6) . . . . ?
N1 C6 C7 Fe1 -126.0(9) . . . . ?
N1 C6 C7 C8 175.0(8) . . . . ?
N1 C6 C10 Fe1 125.5(9) . . . . ?
N1 C6 C10 C9 -174.9(9) . . . . ?
C1 P1 C11 C12 -74.1(8) . . . . ?
C1 P1 C11 C16 107.2(9) . . . . ?
C1 P1 C17 C18 -34.8(9) . . . . ?
C1 P1 C17 C22 150.5(7) . . . . ?
C1 C2 C3 Fe1 -60.6(6) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C2 C1 C5 Fe1 58.7(7) . . . . ?
C2 C1 C5 C4 -2.1(11) . . . . ?
C2 C3 C4 Fe1 -60.6(7) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C3 C4 C5 Fe1 -60.1(7) . . . . ?
C3 C4 C5 C1 1.5(11) . . . . ?
C5 C1 C2 Fe1 -57.7(6) . . . . ?
C5 C1 C2 C3 1.8(11) . . . . ?
C6 C7 C8 Fe1 62.8(6) . . . . ?
C6 C7 C8 C9 2.5(11) . . . . ?
C7 C6 C10 Fe1 -55.3(6) . . . . ?
C7 C6 C10 C9 4.2(10) . . . . ?
C7 C8 C9 Fe1 62.3(7) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 Fe1 60.7(7) . . . . ?
C8 C9 C10 C6 -2.7(11) . . . . ?
C10 C6 C7 Fe1 54.9(6) . . . . ?
C10 C6 C7 C8 -4.1(10) . . . . ?
C11 P1 C1 Fe1 113.8(5) . . . . ?
C11 P1 C1 C2 31.2(10) . . . . ?
C11 P1 C1 C5 -167.2(7) . . . . ?
C11 P1 C17 C18 84.1(8) . . . . ?
C11 P1 C17 C22 -90.7(8) . . . . ?
C11 C12 C13 C14 0.7(15) . . . . ?
C12 C11 C16 C15 -2.0(15) . . . . ?
C12 C13 C14 C15 -0.4(15) . . . . ?
C13 C14 C15 C16 -1.2(15) . . . . ?
C14 C15 C16 C11 2.4(16) . . . . ?
C16 C11 C12 C13 0.5(14) . . . . ?
C17 P1 C1 Fe1 -128.3(4) . . . . ?
C17 P1 C1 C2 149.2(8) . . . . ?
C17 P1 C1 C5 -49.3(9) . . . . ?
C17 P1 C11 C12 167.6(7) . . . . ?
C17 P1 C11 C16 -11.1(10) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C18 C17 C22 C21 1.0(14) . . . . ?
C18 C19 C20 C21 -1.6(14) . . . . ?
C19 C20 C21 C22 2.0(14) . . . . ?
C20 C21 C22 C17 -1.7(14) . . . . ?
C22 C17 C18 C19 -0.5(14) . . . . ?
C23 N1 C6 Pd1 117.6(8) . . . . ?
C23 N1 C6 Fe1 122.2(8) . . . . ?
C23 N1 C6 C7 -146.7(9) . . . . ?
C23 N1 C6 C10 32.3(13) . . . . ?
C24 N1 C6 Pd1 -109.2(7) . . . . ?
C24 N1 C6 Fe1 -104.6(9) . . . . ?
C24 N1 C6 C7 -13.5(13) . . . . ?
C24 N1 C6 C10 165.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   7.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.015
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 96.6
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 141.1
_STOE_evaluation_LANA_max_2theta_desired 141.1
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 10378
_STOE_evaluation_LANA_number_refls_outliers 2696
_STOE_evaluation_LANA_number_refls_total 13074
_STOE_evaluation_LANA_number_refls_unique 4706
_STOE_evaluation_LANA_number_refls_written 10378
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.0   29.0   44.0   59.0   74.0   89.0  104.0  119.0  134.0
#----------------------------------------------------------------------------
<Resolution>    5.30   2.94   2.03   1.54   1.28   1.10   0.98   0.90   0.84
N(total)          63    355    849   1466   2730   2852   2119   1873    767
<Redundancy>     1.8    1.9    2.2    2.3    3.0    2.7    2.0    1.9    1.2
Complet. [%%]    83.3   97.9   99.0  100.0  100.0  100.0   99.2   98.9   81.3
<I/sigma>      285.3  105.1   69.7   39.1   21.1   12.7   10.3    8.5    8.2
R(int)         0.049  0.041  0.048  0.037  0.039  0.052  0.085  0.118  0.107
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1348
_STOE_measurement_max_exposure_per_frame '65.0 s'
_STOE_measurement_mean_exposure_per_frame '65.0 s'
_STOE_measurement_min_exposure_per_frame '65.0 s'
_STOE_measurement_total_exposure_time '15.9 h'
_STOE_measurement_total_frame_number 883
_STOE_measurement_total_run_number 15
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv1177
_database_code_depnum_ccdc_archive 'CCDC 2243456'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 Cl2 Fe2 N2 P2 Pd'
_chemical_formula_sum            'C48 H48 Cl2 Fe2 N2 P2 Pd'
_chemical_formula_weight         1003.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.135(3)
_cell_length_b                   14.632(14)
_cell_length_c                   14.651(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.75(2)
_cell_angle_gamma                90
_cell_volume                     2134(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16006
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.64
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.882
_exptl_absorpt_correction_T_max  0.7220
_exptl_absorpt_correction_T_min  0.1498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 1 0.0220
1 -6 -1 0.0120
-5 -2 4 0.0120
5 2 -4 0.0050
1 0 3 0.0620
-1 0 -3 0.0970

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13111
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.955
_diffrn_reflns_theta_min         4.309
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 1426 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3055
_reflns_number_total             3944
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+12.5757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.0000 0.5000 0.5000 0.01777(16) Uani 1 2 d S . P . .
Fe1 Fe 0.09804(9) 0.60801(6) 0.78874(6) 0.0204(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14589(13) 0.38073(8) 0.54079(10) 0.0225(3) Uani 1 1 d . . . . .
P1 P 0.15997(14) 0.60937(9) 0.56155(10) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.2333(5) 0.5954(3) 1.0038(3) 0.0262(11) Uani 1 1 d . . . . .
C1 C 0.1204(6) 0.6622(4) 0.6633(4) 0.0216(12) Uani 1 1 d . . . . .
C2 C -0.0126(6) 0.6791(4) 0.6818(4) 0.0227(12) Uani 1 1 d . . . . .
H2 H -0.0945 0.6590 0.6447 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0000(6) 0.7301(4) 0.7636(4) 0.0268(13) Uani 1 1 d . . . . .
H3 H -0.0723 0.7509 0.7911 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1389(6) 0.7460(4) 0.7992(4) 0.0244(12) Uani 1 1 d . . . . .
H4 H 0.1749 0.7792 0.8539 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2141(6) 0.7031(4) 0.7379(4) 0.0237(12) Uani 1 1 d . . . . .
H5 H 0.3092 0.7017 0.7452 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1627(6) 0.5552(4) 0.9231(4) 0.0234(12) Uani 1 1 d . . . . .
C7 C 0.0192(6) 0.5509(4) 0.8950(4) 0.0271(13) Uani 1 1 d . . . . .
H7 H -0.0441 0.5797 0.9260 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0125(6) 0.4969(4) 0.8135(4) 0.0278(13) Uani 1 1 d . . . . .
H8 H -0.1004 0.4823 0.7814 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1105(7) 0.4679(4) 0.7877(4) 0.0280(13) Uani 1 1 d . . . . .
H9 H 0.1190 0.4309 0.7359 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2199(6) 0.5057(4) 0.8556(4) 0.0244(12) Uani 1 1 d . . . . .
H10 H 0.3130 0.4988 0.8553 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1620(6) 0.7016(4) 0.4779(4) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.1325(6) 0.6805(4) 0.3840(4) 0.0243(12) Uani 1 1 d . . . . .
H12 H 0.1105 0.6195 0.3646 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1354(6) 0.7487(5) 0.3185(4) 0.0313(14) Uani 1 1 d . . . . .
H13 H 0.1170 0.7345 0.2541 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1654(6) 0.8378(4) 0.3477(5) 0.0314(14) Uani 1 1 d . . . . .
H14 H 0.1658 0.8847 0.3029 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1944(6) 0.8589(4) 0.4406(4) 0.0272(13) Uani 1 1 d . . . . .
H15 H 0.2155 0.9200 0.4598 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1930(6) 0.7907(4) 0.5066(4) 0.0217(12) Uani 1 1 d . . . . .
H16 H 0.2132 0.8051 0.5709 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3370(6) 0.5774(4) 0.5938(4) 0.0244(13) Uani 1 1 d . . . . .
C18 C 0.3774(6) 0.5087(4) 0.6582(4) 0.0250(12) Uani 1 1 d . . . . .
H18 H 0.3128 0.4801 0.6880 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5099(6) 0.4812(4) 0.6796(4) 0.0278(13) Uani 1 1 d . . . . .
H19 H 0.5354 0.4339 0.7238 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6057(6) 0.5219(4) 0.6370(5) 0.0301(14) Uani 1 1 d . . . . .
H20 H 0.6965 0.5023 0.6516 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5694(7) 0.5907(4) 0.5735(5) 0.0315(14) Uani 1 1 d . . . . .
H21 H 0.6354 0.6193 0.5448 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4357(6) 0.6186(4) 0.5511(4) 0.0252(13) Uani 1 1 d . . . . .
H22 H 0.4108 0.6658 0.5066 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1612(7) 0.6637(4) 1.0464(5) 0.0350(16) Uani 1 1 d . . . . .
H23A H 0.1393 0.7155 1.0039 0.053 Uiso 1 1 calc R U . . .
H23B H 0.2173 0.6848 1.1044 0.053 Uiso 1 1 calc R U . . .
H23C H 0.0781 0.6371 1.0597 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3724(7) 0.6211(4) 1.0014(5) 0.0327(14) Uani 1 1 d . . . . .
H24A H 0.4191 0.5690 0.9798 0.049 Uiso 1 1 calc R U . . .
H24B H 0.4180 0.6386 1.0639 0.049 Uiso 1 1 calc R U . . .
H24C H 0.3730 0.6727 0.9589 0.049 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 Cl1 2.2933(18) 3_566 ?
Pd1 Cl1 2.2933(18) . ?
Pd1 P1 2.3361(17) . ?
Pd1 P1 2.3361(17) 3_566 ?
Fe1 C1 2.052(6) . ?
Fe1 C2 2.034(6) . ?
Fe1 C3 2.044(6) . ?
Fe1 C4 2.061(6) . ?
Fe1 C5 2.049(6) . ?
Fe1 C6 2.103(6) . ?
Fe1 C7 2.055(6) . ?
Fe1 C8 2.045(6) . ?
Fe1 C9 2.053(6) . ?
Fe1 C10 2.067(6) . ?
P1 C1 1.790(6) . ?
P1 C11 1.826(6) . ?
P1 C17 1.829(6) . ?
N1 C6 1.393(8) . ?
N1 C23 1.446(8) . ?
N1 C24 1.465(8) . ?
C1 C2 1.445(8) . ?
C1 C5 1.438(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(8) . ?
C6 C10 1.432(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.432(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.454(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 C16 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(8) . ?
C17 C22 1.410(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(9) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cl1 Pd1 Cl1 180.0 3_566 . ?
Cl1 Pd1 P1 93.06(7) 3_566 3_566 ?
Cl1 Pd1 P1 86.94(7) 3_566 . ?
Cl1 Pd1 P1 93.06(7) . . ?
Cl1 Pd1 P1 86.94(7) . 3_566 ?
P1 Pd1 P1 180.0 . 3_566 ?
C1 Fe1 C4 68.5(2) . . ?
C1 Fe1 C6 155.9(2) . . ?
C1 Fe1 C7 163.5(2) . . ?
C1 Fe1 C9 111.2(2) . . ?
C1 Fe1 C10 123.2(2) . . ?
C2 Fe1 C1 41.4(2) . . ?
C2 Fe1 C3 40.1(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C2 Fe1 C5 69.2(2) . . ?
C2 Fe1 C6 160.0(2) . . ?
C2 Fe1 C7 123.7(2) . . ?
C2 Fe1 C8 107.5(2) . . ?
C2 Fe1 C9 122.0(2) . . ?
C2 Fe1 C10 158.4(2) . . ?
C3 Fe1 C1 68.4(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C3 Fe1 C5 68.5(3) . . ?
C3 Fe1 C6 123.1(2) . . ?
C3 Fe1 C7 104.3(2) . . ?
C3 Fe1 C8 117.6(3) . . ?
C3 Fe1 C9 154.1(3) . . ?
C3 Fe1 C10 161.0(2) . . ?
C4 Fe1 C6 105.5(2) . . ?
C4 Fe1 C10 125.4(2) . . ?
C5 Fe1 C1 41.0(2) . . ?
C5 Fe1 C4 40.6(2) . . ?
C5 Fe1 C6 119.3(2) . . ?
C5 Fe1 C7 151.8(2) . . ?
C5 Fe1 C9 129.4(3) . . ?
C5 Fe1 C10 109.3(2) . . ?
C7 Fe1 C4 116.3(2) . . ?
C7 Fe1 C6 40.4(2) . . ?
C7 Fe1 C10 68.2(2) . . ?
C8 Fe1 C1 128.4(2) . . ?
C8 Fe1 C4 151.0(3) . . ?
C8 Fe1 C5 167.1(2) . . ?
C8 Fe1 C6 68.1(2) . . ?
C8 Fe1 C7 40.5(2) . . ?
C8 Fe1 C9 40.9(3) . . ?
C8 Fe1 C10 68.8(2) . . ?
C9 Fe1 C4 165.1(3) . . ?
C9 Fe1 C6 68.4(2) . . ?
C9 Fe1 C7 68.5(2) . . ?
C9 Fe1 C10 41.3(2) . . ?
C10 Fe1 C6 40.2(2) . . ?
C1 P1 Pd1 111.7(2) . . ?
C1 P1 C11 105.8(3) . . ?
C1 P1 C17 104.9(3) . . ?
C11 P1 Pd1 109.95(19) . . ?
C11 P1 C17 103.3(3) . . ?
C17 P1 Pd1 120.09(19) . . ?
C6 N1 C23 115.9(5) . . ?
C6 N1 C24 115.6(5) . . ?
C23 N1 C24 113.5(5) . . ?
P1 C1 Fe1 131.2(3) . . ?
C2 C1 Fe1 68.6(3) . . ?
C2 C1 P1 126.3(4) . . ?
C5 C1 Fe1 69.3(3) . . ?
C5 C1 P1 126.5(5) . . ?
C5 C1 C2 107.0(5) . . ?
Fe1 C2 H2 125.4 . . ?
C1 C2 Fe1 70.0(3) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.3(3) . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 69.6(3) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 109.1(5) . . ?
C4 C3 Fe1 70.3(3) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C4 H4 127.2 . . ?
C3 C4 Fe1 69.0(3) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.7(5) . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.6(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 C1 107.9(5) . . ?
C4 C5 H5 126.0 . . ?
N1 C6 Fe1 131.3(4) . . ?
N1 C6 C7 126.4(5) . . ?
N1 C6 C10 126.1(5) . . ?
C7 C6 Fe1 68.0(3) . . ?
C10 C6 Fe1 68.6(3) . . ?
C10 C6 C7 107.4(5) . . ?
Fe1 C7 H7 125.1 . . ?
C6 C7 Fe1 71.6(3) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 Fe1 69.4(3) . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 H7 125.6 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 70.1(3) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(5) . . ?
C9 C8 Fe1 69.9(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.2 . . ?
C8 C9 Fe1 69.2(3) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.3(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 125.5 . . ?
C6 C10 Fe1 71.2(3) . . ?
C6 C10 C9 108.0(5) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 68.8(3) . . ?
C9 C10 H10 126.0 . . ?
C12 C11 P1 118.3(4) . . ?
C12 C11 C16 120.3(5) . . ?
C16 C11 P1 121.4(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 P1 120.8(5) . . ?
C18 C17 C22 117.9(6) . . ?
C22 C17 P1 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 Fe1 60.2(4) . . . . ?
Pd1 P1 C1 C2 -32.2(5) . . . . ?
Pd1 P1 C1 C5 153.9(4) . . . . ?
Pd1 P1 C11 C12 -32.0(5) . . . . ?
Pd1 P1 C11 C16 148.6(4) . . . . ?
Pd1 P1 C17 C18 -57.9(5) . . . . ?
Pd1 P1 C17 C22 119.1(4) . . . . ?
Fe1 C1 C2 C3 60.2(4) . . . . ?
Fe1 C1 C5 C4 -59.9(4) . . . . ?
Fe1 C2 C3 C4 59.4(4) . . . . ?
Fe1 C3 C4 C5 58.6(4) . . . . ?
Fe1 C4 C5 C1 59.6(4) . . . . ?
Fe1 C6 C7 C8 59.6(4) . . . . ?
Fe1 C6 C10 C9 -59.3(4) . . . . ?
Fe1 C7 C8 C9 59.6(4) . . . . ?
Fe1 C8 C9 C10 59.7(4) . . . . ?
Fe1 C9 C10 C6 60.8(4) . . . . ?
P1 C1 C2 Fe1 126.2(4) . . . . ?
P1 C1 C2 C3 -173.7(4) . . . . ?
P1 C1 C5 Fe1 -126.6(4) . . . . ?
P1 C1 C5 C4 173.4(4) . . . . ?
P1 C11 C12 C13 -178.9(5) . . . . ?
P1 C11 C16 C15 179.5(4) . . . . ?
P1 C17 C18 C19 176.9(4) . . . . ?
P1 C17 C22 C21 -177.2(5) . . . . ?
N1 C6 C7 Fe1 126.0(6) . . . . ?
N1 C6 C7 C8 -174.5(5) . . . . ?
N1 C6 C10 Fe1 -126.3(6) . . . . ?
N1 C6 C10 C9 174.4(5) . . . . ?
C1 P1 C11 C12 -152.7(5) . . . . ?
C1 P1 C11 C16 27.8(6) . . . . ?
C1 P1 C17 C18 68.7(5) . . . . ?
C1 P1 C17 C22 -114.3(5) . . . . ?
C1 C2 C3 Fe1 -59.9(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C1 C5 Fe1 58.5(4) . . . . ?
C2 C1 C5 C4 -1.4(6) . . . . ?
C2 C3 C4 Fe1 -59.0(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 Fe1 -58.5(4) . . . . ?
C3 C4 C5 C1 1.1(6) . . . . ?
C5 C1 C2 Fe1 -58.9(4) . . . . ?
C5 C1 C2 C3 1.2(6) . . . . ?
C6 C7 C8 Fe1 -60.9(4) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C7 C6 C10 Fe1 57.0(4) . . . . ?
C7 C6 C10 C9 -2.2(6) . . . . ?
C7 C8 C9 Fe1 -59.8(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 Fe1 -59.3(4) . . . . ?
C8 C9 C10 C6 1.4(6) . . . . ?
C10 C6 C7 Fe1 -57.4(4) . . . . ?
C10 C6 C7 C8 2.2(6) . . . . ?
C11 P1 C1 Fe1 179.9(4) . . . . ?
C11 P1 C1 C2 87.4(5) . . . . ?
C11 P1 C1 C5 -86.5(5) . . . . ?
C11 P1 C17 C18 179.3(5) . . . . ?
C11 P1 C17 C22 -3.7(5) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C12 C11 C16 C15 0.0(9) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
C16 C11 C12 C13 0.6(9) . . . . ?
C17 P1 C1 Fe1 -71.4(4) . . . . ?
C17 P1 C1 C2 -163.8(5) . . . . ?
C17 P1 C1 C5 22.3(5) . . . . ?
C17 P1 C11 C12 97.4(5) . . . . ?
C17 P1 C11 C16 -82.1(5) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C20 C21 C22 C17 0.7(9) . . . . ?
C22 C17 C18 C19 -0.2(8) . . . . ?
C23 N1 C6 Fe1 69.8(7) . . . . ?
C23 N1 C6 C7 -21.9(8) . . . . ?
C23 N1 C6 C10 162.1(6) . . . . ?
C24 N1 C6 Fe1 -66.6(7) . . . . ?
C24 N1 C6 C7 -158.3(6) . . . . ?
C24 N1 C6 C10 25.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv1276
_database_code_depnum_ccdc_archive 'CCDC 2243457'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sv1276              
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Pd1             3.12 eA-3
RESPONSE: Residual electron density ist close to the heaviest atom (Pd1), and therfore a result of the Fouriert synthesis
;
# Added during the CSD deposition process: Thursday 20 April 2023 09:29 AM
# end Validation Reply Form

_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 Cl Fe P2 Pd, F6 Sb'
_chemical_formula_sum            'C36 H48 Cl F6 Fe P2 Pd Sb'
_chemical_formula_weight         976.13
_chemical_melting_point          ?
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'
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6507(5)
_cell_length_b                   16.3548(6)
_cell_length_c                   20.3933(8)
_cell_angle_alpha                92.711(3)
_cell_angle_beta                 107.569(3)
_cell_angle_gamma                107.387(3)
_cell_volume                     3794.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38585
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -3 -5 0.0350
1 3 5 0.0280
-2 1 2 0.0640
2 -1 -2 0.0530
-1 6 -5 0.0190
1 -6 5 0.0090

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29661
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 667 frames, detector distance = 60 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10550
_reflns_number_total             14635
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.498
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+9.2117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C49(H49), C51(H51), C58(H58), C60(H60)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.46205(11) 0.59565(8) 0.36057(7) 0.0234(3) Uani 1 1 d . . . . .
P1 P 0.67531(11) 0.48783(8) 0.36091(7) 0.0157(3) Uani 1 1 d . . . . .
Fe1 Fe 0.49187(6) 0.34395(5) 0.21487(4) 0.02076(17) Uani 1 1 d . . . . .
Pd1 Pd 0.47806(3) 0.47306(3) 0.30693(2) 0.01775(9) Uani 1 1 d . . . . .
C1 C 0.6577(4) 0.4304(3) 0.2796(3) 0.0203(11) Uani 1 1 d . . . . .
C2 C 0.6623(4) 0.3467(3) 0.2653(3) 0.0230(12) Uani 1 1 d . . . . .
H2 H 0.6825 0.3105 0.2986 0.028 Uiso 1 1 calc R U . . .
P2 P 0.28991(13) 0.42294(9) 0.23353(7) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.6313(5) 0.3259(4) 0.1919(3) 0.0257(12) Uani 1 1 d . . . . .
H3 H 0.6290 0.2738 0.1679 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6043(5) 0.3961(4) 0.1605(3) 0.0259(12) Uani 1 1 d . . . . .
H4 H 0.5815 0.3992 0.1121 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6169(4) 0.4598(3) 0.2131(3) 0.0215(11) Uani 1 1 d . . . . .
H5 H 0.6017 0.5128 0.2066 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3152(4) 0.3288(3) 0.2017(3) 0.0220(11) Uani 1 1 d . . . . .
C7 C 0.3586(5) 0.2719(3) 0.2479(3) 0.0275(13) Uani 1 1 d . . . . .
H7 H 0.3636 0.2721 0.2954 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3921(5) 0.2162(4) 0.2089(4) 0.0409(17) Uani 1 1 d . . . . .
H8 H 0.4219 0.1715 0.2255 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3740(5) 0.2381(4) 0.1422(4) 0.0430(18) Uani 1 1 d . . . . .
H9 H 0.3900 0.2110 0.1058 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3285(5) 0.3064(4) 0.1375(3) 0.0307(14) Uani 1 1 d . . . . .
H10 H 0.3095 0.3336 0.0974 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7162(4) 0.4187(3) 0.4253(2) 0.0170(10) Uani 1 1 d . . . . .
C12 C 0.6349(4) 0.3767(3) 0.4579(3) 0.0185(11) Uani 1 1 d . . . . .
C13 C 0.6622(4) 0.3184(3) 0.5024(3) 0.0196(11) Uani 1 1 d . . . . .
H13 H 0.6070 0.2895 0.5236 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7675(4) 0.3011(3) 0.5170(3) 0.0206(11) Uani 1 1 d . . . . .
C15 C 0.8479(4) 0.3464(3) 0.4874(3) 0.0186(11) Uani 1 1 d . . . . .
H15 H 0.9217 0.3374 0.4985 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8253(4) 0.4045(3) 0.4420(3) 0.0163(10) Uani 1 1 d . . . . .
C17 C 0.5180(4) 0.3884(4) 0.4477(3) 0.0230(12) Uani 1 1 d . . . . .
H17A H 0.5300 0.4472 0.4681 0.034 Uiso 1 1 calc R U . . .
H17B H 0.4737 0.3463 0.4705 0.034 Uiso 1 1 calc R U . . .
H17C H 0.4739 0.3791 0.3978 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7907(5) 0.2351(4) 0.5634(3) 0.0317(14) Uani 1 1 d . . . . .
H18A H 0.7977 0.2562 0.6109 0.048 Uiso 1 1 calc R U . . .
H18B H 0.8639 0.2260 0.5637 0.048 Uiso 1 1 calc R U . . .
H18C H 0.7256 0.1803 0.5460 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9186(4) 0.4475(3) 0.4108(3) 0.0219(11) Uani 1 1 d . . . . .
H19A H 0.8932 0.4221 0.3618 0.033 Uiso 1 1 calc R U . . .
H19B H 0.9923 0.4383 0.4362 0.033 Uiso 1 1 calc R U . . .
H19C H 0.9306 0.5098 0.4141 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7838(4) 0.5958(3) 0.3781(3) 0.0184(11) Uani 1 1 d . . . . .
C21 C 0.8499(4) 0.6306(3) 0.3353(3) 0.0207(11) Uani 1 1 d . . . . .
C22 C 0.9047(4) 0.7195(3) 0.3457(3) 0.0242(12) Uani 1 1 d . . . . .
H22 H 0.9449 0.7435 0.3149 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9038(4) 0.7754(3) 0.3990(3) 0.0252(12) Uani 1 1 d . . . . .
C24 C 0.8480(4) 0.7396(3) 0.4448(3) 0.0229(12) Uani 1 1 d . . . . .
H24 H 0.8510 0.7760 0.4835 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7876(4) 0.6513(3) 0.4353(3) 0.0181(11) Uani 1 1 d . . . . .
C26 C 0.8717(5) 0.5787(4) 0.2797(3) 0.0269(13) Uani 1 1 d . . . . .
H26A H 0.8537 0.5180 0.2870 0.040 Uiso 1 1 calc R U . . .
H26B H 0.9542 0.6024 0.2827 0.040 Uiso 1 1 calc R U . . .
H26C H 0.8212 0.5823 0.2336 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9628(5) 0.8721(3) 0.4070(3) 0.0320(14) Uani 1 1 d . . . . .
H27A H 1.0455 0.8843 0.4112 0.048 Uiso 1 1 calc R U . . .
H27B H 0.9576 0.9004 0.4488 0.048 Uiso 1 1 calc R U . . .
H27C H 0.9235 0.8942 0.3661 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7283(5) 0.6162(4) 0.4867(3) 0.0236(12) Uani 1 1 d . . . . .
H28A H 0.6454 0.5837 0.4619 0.035 Uiso 1 1 calc R U . . .
H28B H 0.7343 0.6644 0.5196 0.035 Uiso 1 1 calc R U . . .
H28C H 0.7666 0.5778 0.5121 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1696(5) 0.3872(4) 0.2730(3) 0.0334(14) Uani 1 1 d . . . . .
C30 C 0.1857(6) 0.3140(6) 0.3160(4) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.1720 0.2617 0.2848 0.088 Uiso 1 1 calc R U . . .
H30B H 0.1294 0.3015 0.3413 0.088 Uiso 1 1 calc R U . . .
H30C H 0.2657 0.3322 0.3492 0.088 Uiso 1 1 calc R U . . .
C31 C 0.0466(6) 0.3493(5) 0.2198(4) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.0264 0.3946 0.1940 0.086 Uiso 1 1 calc R U . . .
H31B H -0.0100 0.3267 0.2438 0.086 Uiso 1 1 calc R U . . .
H31C H 0.0444 0.3022 0.1873 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1762(7) 0.4589(5) 0.3268(4) 0.061(2) Uani 1 1 d . . . . .
H32A H 0.2556 0.4809 0.3609 0.091 Uiso 1 1 calc R U . . .
H32B H 0.1195 0.4354 0.3506 0.091 Uiso 1 1 calc R U . . .
H32C H 0.1578 0.5063 0.3032 0.091 Uiso 1 1 calc R U . . .
C33 C 0.2525(6) 0.4872(4) 0.1618(3) 0.0379(16) Uani 1 1 d . . . . .
C34 C 0.1502(5) 0.4341(4) 0.0965(3) 0.0279(13) Uani 1 1 d . . . . .
H34A H 0.1643 0.3811 0.0827 0.042 Uiso 1 1 calc R U . . .
H34B H 0.1449 0.4687 0.0584 0.042 Uiso 1 1 calc R U . . .
H34C H 0.0766 0.4187 0.1068 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2138(7) 0.5603(4) 0.1899(4) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.1387 0.5343 0.1975 0.084 Uiso 1 1 calc R U . . .
H35B H 0.2049 0.6003 0.1559 0.084 Uiso 1 1 calc R U . . .
H35C H 0.2735 0.5922 0.2340 0.084 Uiso 1 1 calc R U . . .
C36 C 0.3613(6) 0.5269(5) 0.1435(4) 0.064(3) Uani 1 1 d . . . . .
H36A H 0.4279 0.5539 0.1862 0.096 Uiso 1 1 calc R U . . .
H36B H 0.3496 0.5710 0.1137 0.096 Uiso 1 1 calc R U . . .
H36C H 0.3773 0.4818 0.1186 0.096 Uiso 1 1 calc R U . . .
Fe2 Fe 0.52665(6) 0.86362(5) 0.28686(4) 0.01490(15) Uani 1 1 d . . . . .
Cl2 Cl 0.56461(11) 1.10413(8) 0.13685(6) 0.0210(3) Uani 1 1 d . . . . .
Pd2 Pd 0.55159(3) 0.98421(2) 0.19500(2) 0.01357(9) Uani 1 1 d . . . . .
P3 P 0.35389(11) 0.90582(8) 0.14213(6) 0.0141(3) Uani 1 1 d . . . . .
P4 P 0.74046(11) 1.02779(8) 0.26995(6) 0.0145(3) Uani 1 1 d . . . . .
C37 C 0.3627(4) 0.8722(3) 0.2254(2) 0.0144(10) Uani 1 1 d . . . . .
C38 C 0.3522(4) 0.7878(3) 0.2421(3) 0.0186(11) Uani 1 1 d . . . . .
H38 H 0.3253 0.7364 0.2096 0.022 Uiso 1 1 calc R U . . .
C39 C 0.3883(4) 0.7926(4) 0.3154(3) 0.0227(12) Uani 1 1 d . . . . .
H39 H 0.3887 0.7450 0.3404 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4242(4) 0.8814(3) 0.3455(3) 0.0195(11) Uani 1 1 d . . . . .
H40 H 0.4518 0.9029 0.3938 0.023 Uiso 1 1 calc R U . . .
C41 C 0.4115(4) 0.9314(3) 0.2909(2) 0.0171(11) Uani 1 1 d . . . . .
H41 H 0.4312 0.9927 0.2959 0.021 Uiso 1 1 calc R U . . .
C42 C 0.7047(4) 0.9238(3) 0.2986(2) 0.0152(10) Uani 1 1 d . . . . .
C43 C 0.6535(4) 0.8430(3) 0.2499(3) 0.0189(11) Uani 1 1 d . . . . .
H43 H 0.6470 0.8377 0.2021 0.023 Uiso 1 1 calc R U . . .
C44 C 0.6158(4) 0.7747(3) 0.2851(3) 0.0198(11) Uani 1 1 d . . . . .
H44 H 0.5817 0.7150 0.2659 0.024 Uiso 1 1 calc R U . . .
C45 C 0.6372(4) 0.8102(3) 0.3546(3) 0.0205(11) Uani 1 1 d . . . . .
H45 H 0.6187 0.7784 0.3898 0.025 Uiso 1 1 calc R U . . .
C46 C 0.6908(4) 0.9012(3) 0.3628(3) 0.0193(11) Uani 1 1 d . . . . .
H46 H 0.7137 0.9405 0.4042 0.023 Uiso 1 1 calc R U . . .
C47 C 0.2541(4) 0.9677(3) 0.1123(2) 0.0149(10) Uani 1 1 d . . . . .
C48 C 0.1846(4) 0.9896(3) 0.1486(3) 0.0195(11) Uani 1 1 d . . . . .
C49 C 0.1251(4) 1.0466(3) 0.1220(3) 0.0191(11) Uani 1 1 d . . . . .
H49 H 0.0802 1.0630 0.1469 0.023 Uiso 1 1 calc R U . . .
C50 C 0.1279(4) 1.0804(3) 0.0617(3) 0.0204(11) Uani 1 1 d . . . . .
C51 C 0.1915(4) 1.0548(3) 0.0254(3) 0.0203(11) Uani 1 1 d . . . . .
H51 H 0.1924 1.0759 -0.0171 0.024 Uiso 1 1 calc R U . . .
C52 C 0.2544(4) 0.9991(3) 0.0487(2) 0.0163(10) Uani 1 1 d . . . . .
C53 C 0.1698(5) 0.9571(4) 0.2141(3) 0.0252(12) Uani 1 1 d . . . . .
H53A H 0.1783 0.8995 0.2152 0.038 Uiso 1 1 calc R U . . .
H53B H 0.0917 0.9535 0.2153 0.038 Uiso 1 1 calc R U . . .
H53C H 0.2298 0.9971 0.2546 0.038 Uiso 1 1 calc R U . . .
C54 C 0.0620(5) 1.1422(3) 0.0355(3) 0.0262(12) Uani 1 1 d . . . . .
H54A H 0.1014 1.1800 0.0080 0.039 Uiso 1 1 calc R U . . .
H54B H 0.0605 1.1776 0.0751 0.039 Uiso 1 1 calc R U . . .
H54C H -0.0186 1.1091 0.0063 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3191(4) 0.9730(3) 0.0048(2) 0.0188(11) Uani 1 1 d . . . . .
H55A H 0.3987 0.9783 0.0344 0.028 Uiso 1 1 calc R U . . .
H55B H 0.3236 1.0109 -0.0308 0.028 Uiso 1 1 calc R U . . .
H55C H 0.2773 0.9128 -0.0178 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3003(4) 0.8042(3) 0.0822(2) 0.0170(10) Uani 1 1 d . . . . .
C57 C 0.1860(4) 0.7455(3) 0.0700(2) 0.0164(10) Uani 1 1 d . . . . .
C58 C 0.1479(4) 0.6691(3) 0.0239(3) 0.0203(11) Uani 1 1 d . . . . .
H58 H 0.0712 0.6299 0.0157 0.024 Uiso 1 1 calc R U . . .
C59 C 0.2173(5) 0.6477(3) -0.0108(3) 0.0215(11) Uani 1 1 d . . . . .
C60 C 0.3289(4) 0.7052(3) 0.0023(3) 0.0210(11) Uani 1 1 d . . . . .
H60 H 0.3782 0.6908 -0.0202 0.025 Uiso 1 1 calc R U . . .
C61 C 0.3722(4) 0.7833(3) 0.0471(3) 0.0180(11) Uani 1 1 d . . . . .
C62 C 0.1027(4) 0.7600(3) 0.1056(3) 0.0204(11) Uani 1 1 d . . . . .
H62A H 0.1351 0.7591 0.1555 0.031 Uiso 1 1 calc R U . . .
H62B H 0.0265 0.7140 0.0860 0.031 Uiso 1 1 calc R U . . .
H62C H 0.0925 0.8163 0.0981 0.031 Uiso 1 1 calc R U . . .
C63 C 0.1737(5) 0.5640(4) -0.0609(3) 0.0323(14) Uani 1 1 d . . . . .
H63A H 0.0981 0.5275 -0.0588 0.049 Uiso 1 1 calc R U . . .
H63B H 0.2308 0.5332 -0.0481 0.049 Uiso 1 1 calc R U . . .
H63C H 0.1640 0.5772 -0.1084 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4922(4) 0.8421(3) 0.0527(3) 0.0221(12) Uani 1 1 d . . . . .
H64A H 0.4882 0.8677 0.0099 0.033 Uiso 1 1 calc R U . . .
H64B H 0.5463 0.8088 0.0596 0.033 Uiso 1 1 calc R U . . .
H64C H 0.5202 0.8884 0.0924 0.033 Uiso 1 1 calc R U . . .
C65 C 0.8612(4) 1.0398(3) 0.2312(3) 0.0190(11) Uani 1 1 d . . . . .
C66 C 0.8360(4) 0.9539(3) 0.1864(3) 0.0223(12) Uani 1 1 d . . . . .
H66A H 0.8445 0.9095 0.2163 0.033 Uiso 1 1 calc R U . . .
H66B H 0.8916 0.9615 0.1607 0.033 Uiso 1 1 calc R U . . .
H66C H 0.7557 0.9357 0.1534 0.033 Uiso 1 1 calc R U . . .
C67 C 0.8591(5) 1.1095(3) 0.1835(3) 0.0230(12) Uani 1 1 d . . . . .
H67A H 0.7804 1.0949 0.1492 0.035 Uiso 1 1 calc R U . . .
H67B H 0.9161 1.1122 0.1594 0.035 Uiso 1 1 calc R U . . .
H67C H 0.8796 1.1659 0.2114 0.035 Uiso 1 1 calc R U . . .
C68 C 0.9828(4) 1.0637(4) 0.2875(3) 0.0232(12) Uani 1 1 d . . . . .
H68A H 1.0028 1.1215 0.3131 0.035 Uiso 1 1 calc R U . . .
H68B H 1.0417 1.0638 0.2654 0.035 Uiso 1 1 calc R U . . .
H68C H 0.9814 1.0211 0.3197 0.035 Uiso 1 1 calc R U . . .
C69 C 0.7831(4) 1.1156(3) 0.3446(2) 0.0175(11) Uani 1 1 d . . . . .
C70 C 0.8756(4) 1.1099(3) 0.4117(3) 0.0226(12) Uani 1 1 d . . . . .
H70A H 0.8440 1.0567 0.4296 0.034 Uiso 1 1 calc R U . . .
H70B H 0.8954 1.1602 0.4465 0.034 Uiso 1 1 calc R U . . .
H70C H 0.9463 1.1090 0.4017 0.034 Uiso 1 1 calc R U . . .
C71 C 0.6691(4) 1.1134(3) 0.3599(3) 0.0224(12) Uani 1 1 d . . . . .
H71A H 0.6108 1.1186 0.3174 0.034 Uiso 1 1 calc R U . . .
H71B H 0.6871 1.1617 0.3962 0.034 Uiso 1 1 calc R U . . .
H71C H 0.6376 1.0584 0.3757 0.034 Uiso 1 1 calc R U . . .
C72 C 0.8284(4) 1.2035(3) 0.3213(3) 0.0219(11) Uani 1 1 d . . . . .
H72A H 0.9071 1.2120 0.3189 0.033 Uiso 1 1 calc R U . . .
H72B H 0.8317 1.2499 0.3548 0.033 Uiso 1 1 calc R U . . .
H72C H 0.7752 1.2045 0.2753 0.033 Uiso 1 1 calc R U . . .
Sb2 Sb 0.68974(3) 0.91397(2) 0.56635(2) 0.02139(9) Uani 1 1 d . . . . .
F7 F 0.7325(4) 0.8457(3) 0.6334(2) 0.0529(11) Uani 1 1 d . . . . .
F8 F 0.6468(3) 0.9819(2) 0.49828(18) 0.0470(10) Uani 1 1 d . . . . .
F9 F 0.5949(3) 0.8148(2) 0.50132(18) 0.0430(9) Uani 1 1 d . . . . .
F10 F 0.7859(3) 1.0151(2) 0.62878(17) 0.0435(9) Uani 1 1 d . . . . .
F11 F 0.5643(3) 0.9137(3) 0.5967(2) 0.0523(11) Uani 1 1 d . . . . .
F12 F 0.8156(3) 0.9136(2) 0.53636(18) 0.0391(9) Uani 1 1 d . . . . .
F1 F 0.6713(4) 0.5595(2) 0.0960(2) 0.0521(10) Uani 1 1 d . . . . .
Sb1 Sb 0.70592(3) 0.67483(2) 0.08186(2) 0.02111(9) Uani 1 1 d . . . . .
F2 F 0.7419(3) 0.7911(2) 0.0689(2) 0.0476(10) Uani 1 1 d . . . . .
F3 F 0.5744(3) 0.6474(3) 0.00193(17) 0.0454(10) Uani 1 1 d . . . . .
F4 F 0.8408(3) 0.7063(3) 0.16085(19) 0.0620(12) Uani 1 1 d . . . . .
F5 F 0.6157(3) 0.6918(2) 0.13567(19) 0.0493(10) Uani 1 1 d . . . . .
F6 F 0.7937(3) 0.6569(2) 0.02685(18) 0.0395(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
Cl1 Pd1 2.3296(13) . ?
P1 Pd1 2.3352(13) . ?
P1 C1 1.786(5) . ?
P1 C11 1.830(5) . ?
P1 C20 1.824(5) . ?
Fe1 Pd1 2.8385(8) . ?
Fe1 C1 2.126(5) . ?
Fe1 C2 2.075(5) . ?
Fe1 C3 2.053(5) . ?
Fe1 C4 2.072(5) . ?
Fe1 C5 2.084(5) . ?
Fe1 C6 2.105(5) . ?
Fe1 C7 2.064(5) . ?
Fe1 C8 2.068(6) . ?
Fe1 C9 2.073(6) . ?
Fe1 C10 2.079(6) . ?
Pd1 P2 2.2682(14) . ?
C1 C2 1.409(7) . ?
C1 C5 1.457(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(7) . ?
P2 C6 1.794(5) . ?
P2 C29 1.886(6) . ?
P2 C33 1.869(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(7) . ?
C6 C10 1.417(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(7) . ?
C11 C16 1.410(7) . ?
C12 C13 1.394(7) . ?
C12 C17 1.501(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(7) . ?
C14 C15 1.383(7) . ?
C14 C18 1.505(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(7) . ?
C16 C19 1.515(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.410(7) . ?
C20 C25 1.423(7) . ?
C21 C22 1.385(7) . ?
C21 C26 1.523(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(8) . ?
C23 C24 1.385(8) . ?
C23 C27 1.511(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(7) . ?
C25 C28 1.506(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.544(9) . ?
C29 C31 1.524(8) . ?
C29 C32 1.533(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C34 1.544(7) . ?
C33 C35 1.566(9) . ?
C33 C36 1.501(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe2 Pd2 2.7988(8) . ?
Fe2 C37 2.124(5) . ?
Fe2 C38 2.069(5) . ?
Fe2 C39 2.053(5) . ?
Fe2 C40 2.079(5) . ?
Fe2 C41 2.095(5) . ?
Fe2 C42 2.104(5) . ?
Fe2 C43 2.071(5) . ?
Fe2 C44 2.094(5) . ?
Fe2 C45 2.075(5) . ?
Fe2 C46 2.072(5) . ?
Cl2 Pd2 2.3292(12) . ?
Pd2 P3 2.3208(13) . ?
Pd2 P4 2.2864(13) . ?
P3 C37 1.791(5) . ?
P3 C47 1.829(5) . ?
P3 C56 1.830(5) . ?
P4 C42 1.797(5) . ?
P4 C65 1.887(5) . ?
P4 C69 1.872(5) . ?
C37 C38 1.415(7) . ?
C37 C41 1.458(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.416(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.429(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.412(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.459(7) . ?
C42 C46 1.424(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.420(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.416(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.416(7) . ?
C47 C52 1.417(6) . ?
C48 C49 1.398(7) . ?
C48 C53 1.504(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(7) . ?
C50 C51 1.380(7) . ?
C50 C54 1.514(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(7) . ?
C52 C55 1.507(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.417(7) . ?
C56 C61 1.418(7) . ?
C57 C58 1.391(7) . ?
C57 C62 1.512(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(7) . ?
C59 C60 1.380(7) . ?
C59 C63 1.517(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(7) . ?
C61 C64 1.501(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.532(7) . ?
C65 C67 1.535(7) . ?
C65 C68 1.539(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.536(7) . ?
C69 C71 1.556(7) . ?
C69 C72 1.535(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Sb2 F7 1.863(3) . ?
Sb2 F8 1.873(3) . ?
Sb2 F9 1.872(3) . ?
Sb2 F10 1.870(3) . ?
Sb2 F11 1.868(3) . ?
Sb2 F12 1.872(3) . ?
F1 Sb1 1.862(3) . ?
Sb1 F2 1.870(3) . ?
Sb1 F3 1.864(3) . ?
Sb1 F4 1.873(4) . ?
Sb1 F5 1.871(3) . ?
Sb1 F6 1.869(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 P1 Pd1 83.10(17) . . ?
C1 P1 C11 105.0(2) . . ?
C1 P1 C20 111.2(2) . . ?
C11 P1 Pd1 120.24(16) . . ?
C20 P1 Pd1 118.10(17) . . ?
C20 P1 C11 113.4(2) . . ?
C1 Fe1 Pd1 65.85(14) . . ?
C2 Fe1 Pd1 99.64(14) . . ?
C2 Fe1 C1 39.16(19) . . ?
C2 Fe1 C5 67.5(2) . . ?
C2 Fe1 C6 157.5(2) . . ?
C2 Fe1 C10 157.3(2) . . ?
C3 Fe1 Pd1 131.90(15) . . ?
C3 Fe1 C1 66.4(2) . . ?
C3 Fe1 C2 40.3(2) . . ?
C3 Fe1 C4 40.3(2) . . ?
C3 Fe1 C5 67.0(2) . . ?
C3 Fe1 C6 157.5(2) . . ?
C3 Fe1 C7 136.7(2) . . ?
C3 Fe1 C8 99.8(2) . . ?
C3 Fe1 C9 91.7(2) . . ?
C3 Fe1 C10 119.0(2) . . ?
C4 Fe1 Pd1 112.09(15) . . ?
C4 Fe1 C1 66.6(2) . . ?
C4 Fe1 C2 67.6(2) . . ?
C4 Fe1 C5 39.27(19) . . ?
C4 Fe1 C6 134.4(2) . . ?
C4 Fe1 C9 99.8(2) . . ?
C4 Fe1 C10 102.2(2) . . ?
C5 Fe1 Pd1 73.39(14) . . ?
C5 Fe1 C1 40.48(19) . . ?
C5 Fe1 C6 124.6(2) . . ?
C6 Fe1 Pd1 69.81(14) . . ?
C6 Fe1 C1 135.7(2) . . ?
C7 Fe1 Pd1 79.17(16) . . ?
C7 Fe1 C1 126.2(2) . . ?
C7 Fe1 C2 118.9(2) . . ?
C7 Fe1 C4 166.7(2) . . ?
C7 Fe1 C5 152.5(2) . . ?
C7 Fe1 C6 41.0(2) . . ?
C7 Fe1 C8 40.1(2) . . ?
C7 Fe1 C9 66.9(3) . . ?
C7 Fe1 C10 67.3(2) . . ?
C8 Fe1 Pd1 118.76(19) . . ?
C8 Fe1 C1 136.7(3) . . ?
C8 Fe1 C2 103.5(2) . . ?
C8 Fe1 C4 129.1(2) . . ?
C8 Fe1 C5 166.7(2) . . ?
C8 Fe1 C6 67.4(2) . . ?
C8 Fe1 C9 39.3(3) . . ?
C8 Fe1 C10 66.3(3) . . ?
C9 Fe1 Pd1 136.34(17) . . ?
C9 Fe1 C1 157.7(2) . . ?
C9 Fe1 C2 120.2(2) . . ?
C9 Fe1 C5 135.9(3) . . ?
C9 Fe1 C6 66.6(2) . . ?
C9 Fe1 C10 39.3(2) . . ?
C10 Fe1 Pd1 103.01(16) . . ?
C10 Fe1 C1 156.8(2) . . ?
C10 Fe1 C5 118.1(2) . . ?
C10 Fe1 C6 39.6(2) . . ?
Cl1 Pd1 P1 102.43(5) . . ?
Cl1 Pd1 Fe1 166.91(4) . . ?
P1 Pd1 Fe1 82.12(4) . . ?
P2 Pd1 Cl1 95.91(5) . . ?
P2 Pd1 P1 161.54(5) . . ?
P2 Pd1 Fe1 79.50(4) . . ?
P1 C1 Fe1 121.7(3) . . ?
C2 C1 P1 128.7(4) . . ?
C2 C1 Fe1 68.5(3) . . ?
C2 C1 C5 107.4(4) . . ?
C5 C1 P1 123.3(4) . . ?
C5 C1 Fe1 68.2(3) . . ?
Fe1 C2 H2 124.2 . . ?
C1 C2 Fe1 72.4(3) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(5) . . ?
C3 C2 Fe1 69.0(3) . . ?
C3 C2 H2 126.1 . . ?
C6 P2 Pd1 90.00(17) . . ?
C6 P2 C29 108.7(3) . . ?
C6 P2 C33 110.4(3) . . ?
C29 P2 Pd1 117.69(19) . . ?
C33 P2 Pd1 115.7(2) . . ?
C33 P2 C29 111.9(3) . . ?
Fe1 C3 H3 124.6 . . ?
C2 C3 Fe1 70.7(3) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 70.6(3) . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 69.1(3) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 70.8(3) . . ?
C5 C4 C3 108.3(5) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 124.3 . . ?
C1 C5 Fe1 71.3(3) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Fe1 69.9(3) . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 H5 126.1 . . ?
P2 C6 Fe1 115.1(3) . . ?
C7 C6 Fe1 68.0(3) . . ?
C7 C6 P2 122.2(4) . . ?
C10 C6 Fe1 69.2(3) . . ?
C10 C6 P2 130.0(4) . . ?
C10 C6 C7 105.9(5) . . ?
Fe1 C7 H7 124.1 . . ?
C6 C7 Fe1 71.0(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 Fe1 70.1(3) . . ?
C8 C7 C6 107.3(5) . . ?
C8 C7 H7 126.4 . . ?
Fe1 C8 H8 125.5 . . ?
C7 C8 Fe1 69.8(3) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 70.5(4) . . ?
C9 C8 C7 108.5(5) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C9 H9 125.3 . . ?
C8 C9 Fe1 70.2(3) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 C10 109.0(5) . . ?
C10 C9 Fe1 70.6(3) . . ?
C10 C9 H9 125.5 . . ?
Fe1 C10 H10 124.9 . . ?
C6 C10 Fe1 71.2(3) . . ?
C6 C10 H10 125.3 . . ?
C9 C10 Fe1 70.1(3) . . ?
C9 C10 C6 109.3(6) . . ?
C9 C10 H10 125.3 . . ?
C12 C11 P1 119.0(4) . . ?
C16 C11 P1 121.8(4) . . ?
C16 C11 C12 119.2(4) . . ?
C11 C12 C17 125.3(4) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 C17 115.9(4) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C18 120.2(5) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C18 122.3(5) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(5) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C19 123.1(4) . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 C19 117.7(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 125.9(4) . . ?
C21 C20 C25 118.9(5) . . ?
C25 C20 P1 114.6(4) . . ?
C20 C21 C26 125.8(5) . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 C26 115.9(5) . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.2(5) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C27 121.0(5) . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 C27 121.0(5) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C28 121.3(5) . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 C28 118.8(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 110.3(4) . . ?
C31 C29 P2 114.1(5) . . ?
C31 C29 C30 104.8(5) . . ?
C31 C29 C32 111.4(6) . . ?
C32 C29 P2 112.1(4) . . ?
C32 C29 C30 103.3(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P2 114.0(4) . . ?
C34 C33 C35 107.0(5) . . ?
C35 C33 P2 107.8(4) . . ?
C36 C33 P2 107.7(4) . . ?
C36 C33 C34 110.3(6) . . ?
C36 C33 C35 109.9(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 Fe2 Pd2 67.71(13) . . ?
C38 Fe2 Pd2 101.98(14) . . ?
C38 Fe2 C37 39.41(18) . . ?
C38 Fe2 C40 67.5(2) . . ?
C38 Fe2 C41 67.4(2) . . ?
C38 Fe2 C42 159.95(19) . . ?
C38 Fe2 C43 120.6(2) . . ?
C38 Fe2 C44 103.0(2) . . ?
C38 Fe2 C45 117.4(2) . . ?
C38 Fe2 C46 154.2(2) . . ?
C39 Fe2 Pd2 134.05(14) . . ?
C39 Fe2 C37 66.78(19) . . ?
C39 Fe2 C38 40.17(19) . . ?
C39 Fe2 C40 40.5(2) . . ?
C39 Fe2 C41 67.3(2) . . ?
C39 Fe2 C42 155.6(2) . . ?
C39 Fe2 C43 138.6(2) . . ?
C39 Fe2 C44 101.4(2) . . ?
C39 Fe2 C45 90.2(2) . . ?
C39 Fe2 C46 116.3(2) . . ?
C40 Fe2 Pd2 113.00(14) . . ?
C40 Fe2 C37 66.93(18) . . ?
C40 Fe2 C41 39.54(18) . . ?
C40 Fe2 C42 132.22(19) . . ?
C40 Fe2 C44 132.2(2) . . ?
C41 Fe2 Pd2 74.31(14) . . ?
C41 Fe2 C37 40.42(18) . . ?
C41 Fe2 C42 123.84(19) . . ?
C42 Fe2 Pd2 69.09(13) . . ?
C42 Fe2 C37 136.78(19) . . ?
C43 Fe2 Pd2 76.42(14) . . ?
C43 Fe2 C37 126.02(19) . . ?
C43 Fe2 C40 167.0(2) . . ?
C43 Fe2 C41 150.7(2) . . ?
C43 Fe2 C42 40.89(18) . . ?
C43 Fe2 C44 39.25(19) . . ?
C43 Fe2 C45 66.8(2) . . ?
C43 Fe2 C46 67.5(2) . . ?
C44 Fe2 Pd2 114.80(14) . . ?
C44 Fe2 C37 134.68(19) . . ?
C44 Fe2 C41 168.6(2) . . ?
C44 Fe2 C42 67.22(19) . . ?
C45 Fe2 Pd2 135.74(15) . . ?
C45 Fe2 C37 155.8(2) . . ?
C45 Fe2 C40 100.8(2) . . ?
C45 Fe2 C41 138.0(2) . . ?
C45 Fe2 C42 67.1(2) . . ?
C45 Fe2 C44 39.82(19) . . ?
C46 Fe2 Pd2 103.75(14) . . ?
C46 Fe2 C37 158.2(2) . . ?
C46 Fe2 C40 100.7(2) . . ?
C46 Fe2 C41 118.8(2) . . ?
C46 Fe2 C42 39.87(18) . . ?
C46 Fe2 C44 67.0(2) . . ?
C46 Fe2 C45 39.9(2) . . ?
Cl2 Pd2 Fe2 166.94(4) . . ?
P3 Pd2 Fe2 80.90(4) . . ?
P3 Pd2 Cl2 99.93(5) . . ?
P4 Pd2 Fe2 80.53(4) . . ?
P4 Pd2 Cl2 98.41(5) . . ?
P4 Pd2 P3 161.39(5) . . ?
C37 P3 Pd2 84.75(15) . . ?
C37 P3 C47 115.3(2) . . ?
C37 P3 C56 104.2(2) . . ?
C47 P3 Pd2 117.11(16) . . ?
C47 P3 C56 108.9(2) . . ?
C56 P3 Pd2 123.42(16) . . ?
C42 P4 Pd2 87.22(16) . . ?
C42 P4 C65 109.5(2) . . ?
C42 P4 C69 109.7(2) . . ?
C65 P4 Pd2 117.54(16) . . ?
C69 P4 Pd2 117.82(16) . . ?
C69 P4 C65 111.9(2) . . ?
P3 C37 Fe2 116.9(2) . . ?
C38 C37 Fe2 68.2(3) . . ?
C38 C37 P3 127.0(4) . . ?
C38 C37 C41 107.1(4) . . ?
C41 C37 Fe2 68.7(3) . . ?
C41 C37 P3 124.2(4) . . ?
Fe2 C38 H38 124.2 . . ?
C37 C38 Fe2 72.4(3) . . ?
C37 C38 H38 125.7 . . ?
C37 C38 C39 108.7(5) . . ?
C39 C38 Fe2 69.3(3) . . ?
C39 C38 H38 125.7 . . ?
Fe2 C39 H39 124.5 . . ?
C38 C39 Fe2 70.5(3) . . ?
C38 C39 H39 125.8 . . ?
C38 C39 C40 108.3(5) . . ?
C40 C39 Fe2 70.8(3) . . ?
C40 C39 H39 125.8 . . ?
Fe2 C40 H40 126.0 . . ?
C39 C40 Fe2 68.8(3) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 Fe2 70.8(3) . . ?
C41 C40 C39 108.0(4) . . ?
C41 C40 H40 126.0 . . ?
Fe2 C41 H41 124.9 . . ?
C37 C41 Fe2 70.9(3) . . ?
C37 C41 H41 126.1 . . ?
C40 C41 Fe2 69.7(3) . . ?
C40 C41 C37 107.8(4) . . ?
C40 C41 H41 126.1 . . ?
P4 C42 Fe2 115.9(2) . . ?
C43 C42 Fe2 68.3(3) . . ?
C43 C42 P4 122.0(4) . . ?
C46 C42 Fe2 68.8(3) . . ?
C46 C42 P4 130.4(4) . . ?
C46 C42 C43 105.9(4) . . ?
Fe2 C43 H43 124.0 . . ?
C42 C43 Fe2 70.8(3) . . ?
C42 C43 H43 125.6 . . ?
C44 C43 Fe2 71.3(3) . . ?
C44 C43 C42 108.8(4) . . ?
C44 C43 H43 125.6 . . ?
Fe2 C44 H44 126.7 . . ?
C43 C44 Fe2 69.5(3) . . ?
C43 C44 H44 126.0 . . ?
C43 C44 C45 108.0(5) . . ?
C45 C44 Fe2 69.4(3) . . ?
C45 C44 H44 126.0 . . ?
Fe2 C45 H45 125.1 . . ?
C44 C45 Fe2 70.8(3) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 Fe2 69.9(3) . . ?
C46 C45 C44 108.5(5) . . ?
C46 C45 H45 125.8 . . ?
Fe2 C46 H46 124.5 . . ?
C42 C46 Fe2 71.3(3) . . ?
C42 C46 H46 125.6 . . ?
C45 C46 Fe2 70.2(3) . . ?
C45 C46 C42 108.8(4) . . ?
C45 C46 H46 125.6 . . ?
C48 C47 P3 125.9(4) . . ?
C48 C47 C52 119.4(4) . . ?
C52 C47 P3 114.6(3) . . ?
C47 C48 C53 125.5(4) . . ?
C49 C48 C47 117.8(5) . . ?
C49 C48 C53 116.7(4) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 C48 123.5(5) . . ?
C50 C49 H49 118.3 . . ?
C49 C50 C51 117.7(5) . . ?
C49 C50 C54 121.3(5) . . ?
C51 C50 C54 121.1(5) . . ?
C50 C51 H51 118.8 . . ?
C50 C51 C52 122.4(5) . . ?
C52 C51 H51 118.8 . . ?
C47 C52 C55 122.2(4) . . ?
C51 C52 C47 119.1(4) . . ?
C51 C52 C55 118.7(4) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 P3 120.3(4) . . ?
C57 C56 C61 119.1(5) . . ?
C61 C56 P3 120.6(4) . . ?
C56 C57 C62 123.7(4) . . ?
C58 C57 C56 118.7(4) . . ?
C58 C57 C62 117.5(4) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.8(5) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C63 121.8(5) . . ?
C60 C59 C58 117.7(5) . . ?
C60 C59 C63 120.5(5) . . ?
C59 C60 H60 118.7 . . ?
C59 C60 C61 122.5(5) . . ?
C61 C60 H60 118.7 . . ?
C56 C61 C64 124.1(5) . . ?
C60 C61 C56 119.1(5) . . ?
C60 C61 C64 116.8(4) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 P4 108.6(3) . . ?
C66 C65 C67 107.9(4) . . ?
C66 C65 C68 109.3(4) . . ?
C67 C65 P4 108.7(3) . . ?
C67 C65 C68 110.2(4) . . ?
C68 C65 P4 112.2(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 P4 115.7(3) . . ?
C70 C69 C71 109.4(4) . . ?
C71 C69 P4 107.2(3) . . ?
C72 C69 P4 108.5(3) . . ?
C72 C69 C70 108.9(4) . . ?
C72 C69 C71 106.7(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F7 Sb2 F8 179.47(17) . . ?
F7 Sb2 F9 90.69(18) . . ?
F7 Sb2 F10 90.96(18) . . ?
F7 Sb2 F11 89.14(19) . . ?
F7 Sb2 F12 90.42(17) . . ?
F9 Sb2 F8 88.88(17) . . ?
F10 Sb2 F8 89.46(17) . . ?
F10 Sb2 F9 177.97(16) . . ?
F10 Sb2 F12 89.59(16) . . ?
F11 Sb2 F8 91.20(18) . . ?
F11 Sb2 F9 90.72(16) . . ?
F11 Sb2 F10 90.48(16) . . ?
F11 Sb2 F12 179.55(19) . . ?
F12 Sb2 F8 89.24(16) . . ?
F12 Sb2 F9 89.22(15) . . ?
F1 Sb1 F2 179.24(19) . . ?
F1 Sb1 F3 91.72(18) . . ?
F1 Sb1 F4 90.36(19) . . ?
F1 Sb1 F5 89.58(17) . . ?
F1 Sb1 F6 90.15(16) . . ?
F2 Sb1 F4 88.92(19) . . ?
F2 Sb1 F5 90.18(16) . . ?
F3 Sb1 F2 89.00(18) . . ?
F3 Sb1 F4 177.74(19) . . ?
F3 Sb1 F5 89.89(17) . . ?
F3 Sb1 F6 89.17(15) . . ?
F5 Sb1 F4 91.02(18) . . ?
F6 Sb1 F2 90.10(16) . . ?
F6 Sb1 F4 89.94(17) . . ?
F6 Sb1 F5 179.01(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 Fe1 114.0(4) . . . . ?
P1 C1 C2 C3 174.2(4) . . . . ?
P1 C1 C5 Fe1 -114.4(4) . . . . ?
P1 C1 C5 C4 -175.1(4) . . . . ?
P1 C11 C12 C13 174.7(4) . . . . ?
P1 C11 C12 C17 -4.3(7) . . . . ?
P1 C11 C16 C15 -175.3(4) . . . . ?
P1 C11 C16 C19 2.5(7) . . . . ?
P1 C20 C21 C22 163.3(4) . . . . ?
P1 C20 C21 C26 -19.6(7) . . . . ?
P1 C20 C25 C24 -166.7(4) . . . . ?
P1 C20 C25 C28 14.1(6) . . . . ?
Fe1 C1 C2 C3 60.2(4) . . . . ?
Fe1 C1 C5 C4 -60.7(3) . . . . ?
Fe1 C2 C3 C4 60.8(4) . . . . ?
Fe1 C3 C4 C5 60.3(4) . . . . ?
Fe1 C4 C5 C1 61.6(3) . . . . ?
Fe1 C6 C7 C8 -61.1(4) . . . . ?
Fe1 C6 C10 C9 60.1(4) . . . . ?
Fe1 C7 C8 C9 -60.1(4) . . . . ?
Fe1 C8 C9 C10 -60.2(4) . . . . ?
Fe1 C9 C10 C6 -60.7(4) . . . . ?
Pd1 P1 C1 Fe1 -27.2(3) . . . . ?
Pd1 P1 C1 C2 -113.9(5) . . . . ?
Pd1 P1 C1 C5 56.0(4) . . . . ?
Pd1 P1 C11 C12 -19.6(5) . . . . ?
Pd1 P1 C11 C16 158.8(3) . . . . ?
Pd1 P1 C20 C21 -95.6(4) . . . . ?
Pd1 P1 C20 C25 75.6(4) . . . . ?
Pd1 P2 C6 Fe1 -23.3(2) . . . . ?
Pd1 P2 C6 C7 55.5(4) . . . . ?
Pd1 P2 C6 C10 -106.5(5) . . . . ?
Pd1 P2 C29 C30 -58.7(5) . . . . ?
Pd1 P2 C29 C31 -176.4(4) . . . . ?
Pd1 P2 C29 C32 55.8(5) . . . . ?
Pd1 P2 C33 C34 153.5(4) . . . . ?
Pd1 P2 C33 C35 -87.8(5) . . . . ?
Pd1 P2 C33 C36 30.7(5) . . . . ?
C1 P1 C11 C12 -110.3(4) . . . . ?
C1 P1 C11 C16 68.2(4) . . . . ?
C1 P1 C20 C21 -2.1(5) . . . . ?
C1 P1 C20 C25 169.1(4) . . . . ?
C1 C2 C3 Fe1 -62.3(4) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C1 C5 Fe1 57.3(3) . . . . ?
C2 C1 C5 C4 -3.3(6) . . . . ?
C2 C3 C4 Fe1 -60.8(4) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
P2 C6 C7 Fe1 -106.6(4) . . . . ?
P2 C6 C7 C8 -167.7(4) . . . . ?
P2 C6 C10 Fe1 105.9(5) . . . . ?
P2 C6 C10 C9 165.9(4) . . . . ?
C3 C4 C5 Fe1 -59.2(4) . . . . ?
C3 C4 C5 C1 2.4(6) . . . . ?
C5 C1 C2 Fe1 -57.2(3) . . . . ?
C5 C1 C2 C3 3.0(6) . . . . ?
C6 P2 C29 C30 41.5(5) . . . . ?
C6 P2 C29 C31 -76.1(5) . . . . ?
C6 P2 C29 C32 156.1(5) . . . . ?
C6 P2 C33 C34 53.2(5) . . . . ?
C6 P2 C33 C35 171.9(4) . . . . ?
C6 P2 C33 C36 -69.6(5) . . . . ?
C6 C7 C8 Fe1 61.7(4) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C7 C6 C10 Fe1 -58.3(4) . . . . ?
C7 C6 C10 C9 1.7(6) . . . . ?
C7 C8 C9 Fe1 59.7(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 Fe1 59.9(4) . . . . ?
C8 C9 C10 C6 -0.8(7) . . . . ?
C10 C6 C7 Fe1 59.1(4) . . . . ?
C10 C6 C7 C8 -2.0(6) . . . . ?
C11 P1 C1 Fe1 92.3(3) . . . . ?
C11 P1 C1 C2 5.6(5) . . . . ?
C11 P1 C1 C5 175.6(4) . . . . ?
C11 P1 C20 C21 115.9(5) . . . . ?
C11 P1 C20 C25 -72.9(4) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C11 C16 C15 3.2(7) . . . . ?
C12 C11 C16 C19 -179.1(5) . . . . ?
C12 C13 C14 C15 2.2(8) . . . . ?
C12 C13 C14 C18 -177.7(5) . . . . ?
C13 C14 C15 C16 -2.9(8) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C14 C15 C16 C19 -177.6(5) . . . . ?
C16 C11 C12 C13 -3.8(7) . . . . ?
C16 C11 C12 C17 177.2(5) . . . . ?
C17 C12 C13 C14 -179.8(5) . . . . ?
C18 C14 C15 C16 177.0(5) . . . . ?
C20 P1 C1 Fe1 -144.8(3) . . . . ?
C20 P1 C1 C2 128.6(5) . . . . ?
C20 P1 C1 C5 -61.5(5) . . . . ?
C20 P1 C11 C12 128.1(4) . . . . ?
C20 P1 C11 C16 -53.4(5) . . . . ?
C20 C21 C22 C23 4.2(8) . . . . ?
C21 C20 C25 C24 5.1(7) . . . . ?
C21 C20 C25 C28 -174.1(5) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C21 C22 C23 C27 -178.6(5) . . . . ?
C22 C23 C24 C25 -4.4(7) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
C23 C24 C25 C28 -179.8(5) . . . . ?
C25 C20 C21 C22 -7.5(7) . . . . ?
C25 C20 C21 C26 169.6(5) . . . . ?
C26 C21 C22 C23 -173.3(5) . . . . ?
C27 C23 C24 C25 176.0(5) . . . . ?
C29 P2 C6 Fe1 -142.7(3) . . . . ?
C29 P2 C6 C7 -63.9(5) . . . . ?
C29 P2 C6 C10 134.1(5) . . . . ?
C29 P2 C33 C34 -68.0(5) . . . . ?
C29 P2 C33 C35 50.6(5) . . . . ?
C29 P2 C33 C36 169.2(5) . . . . ?
C33 P2 C6 Fe1 94.2(3) . . . . ?
C33 P2 C6 C7 173.0(4) . . . . ?
C33 P2 C6 C10 11.1(6) . . . . ?
C33 P2 C29 C30 163.7(5) . . . . ?
C33 P2 C29 C31 46.0(6) . . . . ?
C33 P2 C29 C32 -81.8(5) . . . . ?
Fe2 C37 C38 C39 60.1(3) . . . . ?
Fe2 C37 C41 C40 -60.2(3) . . . . ?
Fe2 C38 C39 C40 61.0(3) . . . . ?
Fe2 C39 C40 C41 60.2(3) . . . . ?
Fe2 C40 C41 C37 61.0(3) . . . . ?
Fe2 C42 C43 C44 -61.5(3) . . . . ?
Fe2 C42 C46 C45 60.4(3) . . . . ?
Fe2 C43 C44 C45 -58.8(3) . . . . ?
Fe2 C44 C45 C46 -60.0(3) . . . . ?
Fe2 C45 C46 C42 -61.1(3) . . . . ?
Pd2 P3 C37 Fe2 -30.5(2) . . . . ?
Pd2 P3 C37 C38 -112.4(4) . . . . ?
Pd2 P3 C37 C41 51.0(4) . . . . ?
Pd2 P3 C47 C48 -98.0(4) . . . . ?
Pd2 P3 C47 C52 78.3(4) . . . . ?
Pd2 P3 C56 C57 158.9(3) . . . . ?
Pd2 P3 C56 C61 -21.5(5) . . . . ?
Pd2 P4 C42 Fe2 -26.4(2) . . . . ?
Pd2 P4 C42 C43 53.2(4) . . . . ?
Pd2 P4 C42 C46 -109.9(4) . . . . ?
Pd2 P4 C65 C66 -55.5(4) . . . . ?
Pd2 P4 C65 C67 61.6(4) . . . . ?
Pd2 P4 C65 C68 -176.3(3) . . . . ?
Pd2 P4 C69 C70 147.5(3) . . . . ?
Pd2 P4 C69 C71 25.1(4) . . . . ?
Pd2 P4 C69 C72 -89.8(3) . . . . ?
P3 C37 C38 Fe2 108.0(4) . . . . ?
P3 C37 C38 C39 168.1(4) . . . . ?
P3 C37 C41 Fe2 -108.8(3) . . . . ?
P3 C37 C41 C40 -168.9(3) . . . . ?
P3 C47 C48 C49 171.9(4) . . . . ?
P3 C47 C48 C53 -7.7(7) . . . . ?
P3 C47 C52 C51 -173.0(4) . . . . ?
P3 C47 C52 C55 8.0(6) . . . . ?
P3 C56 C57 C58 179.7(4) . . . . ?
P3 C56 C57 C62 -1.7(7) . . . . ?
P3 C56 C61 C60 179.5(4) . . . . ?
P3 C56 C61 C64 -3.0(7) . . . . ?
P4 C42 C43 Fe2 -107.8(3) . . . . ?
P4 C42 C43 C44 -169.2(3) . . . . ?
P4 C42 C46 Fe2 106.5(4) . . . . ?
P4 C42 C46 C45 167.0(4) . . . . ?
C37 P3 C47 C48 -0.6(5) . . . . ?
C37 P3 C47 C52 175.7(3) . . . . ?
C37 P3 C56 C57 65.8(4) . . . . ?
C37 P3 C56 C61 -114.6(4) . . . . ?
C37 C38 C39 Fe2 -62.0(3) . . . . ?
C37 C38 C39 C40 -1.0(6) . . . . ?
C38 C37 C41 Fe2 57.5(3) . . . . ?
C38 C37 C41 C40 -2.7(5) . . . . ?
C38 C39 C40 Fe2 -60.8(3) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 Fe2 -58.9(3) . . . . ?
C39 C40 C41 C37 2.1(5) . . . . ?
C41 C37 C38 Fe2 -57.8(3) . . . . ?
C41 C37 C38 C39 2.3(5) . . . . ?
C42 P4 C65 C66 41.7(4) . . . . ?
C42 P4 C65 C67 158.8(3) . . . . ?
C42 P4 C65 C68 -79.1(4) . . . . ?
C42 P4 C69 C70 50.0(4) . . . . ?
C42 P4 C69 C71 -72.4(4) . . . . ?
C42 P4 C69 C72 172.7(3) . . . . ?
C42 C43 C44 Fe2 61.1(3) . . . . ?
C42 C43 C44 C45 2.3(5) . . . . ?
C43 C42 C46 Fe2 -58.5(3) . . . . ?
C43 C42 C46 C45 1.9(5) . . . . ?
C43 C44 C45 Fe2 58.9(3) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 Fe2 60.6(3) . . . . ?
C44 C45 C46 C42 -0.5(5) . . . . ?
C46 C42 C43 Fe2 58.9(3) . . . . ?
C46 C42 C43 C44 -2.6(5) . . . . ?
C47 P3 C37 Fe2 -148.0(2) . . . . ?
C47 P3 C37 C38 130.0(4) . . . . ?
C47 P3 C37 C41 -66.5(4) . . . . ?
C47 P3 C56 C57 -57.8(4) . . . . ?
C47 P3 C56 C61 121.9(4) . . . . ?
C47 C48 C49 C50 1.9(8) . . . . ?
C48 C47 C52 C51 3.6(7) . . . . ?
C48 C47 C52 C55 -175.4(4) . . . . ?
C48 C49 C50 C51 1.2(8) . . . . ?
C48 C49 C50 C54 -179.8(5) . . . . ?
C49 C50 C51 C52 -2.0(8) . . . . ?
C50 C51 C52 C47 -0.4(7) . . . . ?
C50 C51 C52 C55 178.6(5) . . . . ?
C52 C47 C48 C49 -4.2(7) . . . . ?
C52 C47 C48 C53 176.2(5) . . . . ?
C53 C48 C49 C50 -178.5(5) . . . . ?
C54 C50 C51 C52 179.0(5) . . . . ?
C56 P3 C37 Fe2 92.7(3) . . . . ?
C56 P3 C37 C38 10.7(5) . . . . ?
C56 P3 C37 C41 174.2(4) . . . . ?
C56 P3 C47 C48 116.0(4) . . . . ?
C56 P3 C47 C52 -67.7(4) . . . . ?
C56 C57 C58 C59 0.0(7) . . . . ?
C57 C56 C61 C60 -0.8(7) . . . . ?
C57 C56 C61 C64 176.6(4) . . . . ?
C57 C58 C59 C60 0.7(8) . . . . ?
C57 C58 C59 C63 -179.9(5) . . . . ?
C58 C59 C60 C61 -1.5(8) . . . . ?
C59 C60 C61 C56 1.6(8) . . . . ?
C59 C60 C61 C64 -176.0(5) . . . . ?
C61 C56 C57 C58 0.0(7) . . . . ?
C61 C56 C57 C62 178.6(4) . . . . ?
C62 C57 C58 C59 -178.7(5) . . . . ?
C63 C59 C60 C61 179.1(5) . . . . ?
C65 P4 C42 Fe2 -144.7(2) . . . . ?
C65 P4 C42 C43 -65.1(4) . . . . ?
C65 P4 C42 C46 131.9(4) . . . . ?
C65 P4 C69 C70 -71.7(4) . . . . ?
C65 P4 C69 C71 166.0(3) . . . . ?
C65 P4 C69 C72 51.1(4) . . . . ?
C69 P4 C42 Fe2 92.2(3) . . . . ?
C69 P4 C42 C43 171.8(4) . . . . ?
C69 P4 C42 C46 8.7(5) . . . . ?
C69 P4 C65 C66 163.5(3) . . . . ?
C69 P4 C65 C67 -79.4(4) . . . . ?
C69 P4 C65 C68 42.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   -3.0
_STOE_evaluation_integration_EMS 0.035
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 86.1
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 62.8
_STOE_evaluation_LANA_max_2theta_desired 62.8
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 40234
_STOE_evaluation_LANA_number_refls_outliers 2872
_STOE_evaluation_LANA_number_refls_total 43106
_STOE_evaluation_LANA_number_refls_unique 21580
_STOE_evaluation_LANA_number_refls_written 40234
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.3   13.9   20.5   27.1   33.7   40.3   46.9   53.5   60.1
#----------------------------------------------------------------------------
<Resolution>    4.78   2.83   1.97   1.51   1.21   1.03   0.89   0.79   0.73
N(total)         445   1706   3573   3347   5170   7036   8636   9339   3854
<Redundancy>     2.8    3.1    3.1    2.0    2.0    1.9    1.9    1.7    1.4
Complet. [%%]    99.2  100.0  100.0   92.8   93.9   99.9  100.0   99.4   47.3
<I/sigma>      110.1   55.8   43.2   31.0   15.1    8.3    5.4    3.4    2.6
R(int)         0.016  0.013  0.015  0.019  0.033  0.056  0.084  0.134  0.174
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1276
_STOE_measurement_max_exposure_per_frame '260.0 s'
_STOE_measurement_mean_exposure_per_frame '260.0 s'
_STOE_measurement_min_exposure_per_frame '260.0 s'
_STOE_measurement_total_exposure_time '48.2 h'
_STOE_measurement_total_frame_number 667
_STOE_measurement_total_run_number 11
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_sv1379
_database_code_depnum_ccdc_archive 'CCDC 2243460'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 Fe N P2 Pd, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C43 H41 B2 Cl2 F8 Fe N P2 Pd'
_chemical_formula_weight         1040.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4973(17)
_cell_length_b                   31.289(15)
_cell_length_c                   14.506(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.711(18)
_cell_angle_gamma                90
_cell_volume                     4261(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19579
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.72
_cell_measurement_theta_min      3.39
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.359
_exptl_absorpt_coefficient_mu    8.596
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 6 0.0440
1 3 -5 0.0130
-7 0 -2 0.0050
4 -1 3 0.1400
0 -6 -1 0.0070
0 6 1 0.0050

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18315
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.861
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
 1762 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5527
_reflns_number_total             7779
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1728P)²+19.1857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35119(7) 0.40358(2) 0.67132(4) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.2902(8) 0.4373(3) 0.5445(6) 0.0400(17) Uani 1 1 d . . . . .
Fe1 Fe 0.26258(16) 0.48189(5) 0.74130(11) 0.0406(4) Uani 1 1 d . . . . .
P1 P 0.4137(2) 0.33905(7) 0.61238(16) 0.0355(5) Uani 1 1 d . . . . .
C1 C 0.2927(10) 0.4365(3) 0.8504(7) 0.039(2) Uani 1 1 d . . . . .
P2 P 0.3745(2) 0.38849(7) 0.82465(16) 0.0350(5) Uani 1 1 d . . . . .
C2 C 0.1443(10) 0.4467(3) 0.8232(7) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.0712 0.4271 0.7997 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1264(11) 0.4905(3) 0.8374(8) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.0390 0.5057 0.8255 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2599(12) 0.5079(3) 0.8721(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.2771 0.5370 0.8887 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3637(11) 0.4760(3) 0.8787(7) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.4630 0.4797 0.8983 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2751(10) 0.4746(3) 0.5972(7) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.1463(12) 0.4940(3) 0.6124(7) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.0533 0.4828 0.5939 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1797(14) 0.5325(4) 0.6596(8) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.1132 0.5529 0.6756 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3321(15) 0.5361(3) 0.6795(8) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.3843 0.5589 0.7115 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3891(12) 0.5000(3) 0.6433(8) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.4876 0.4934 0.6485 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1531(11) 0.4219(3) 0.4928(8) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.1690 0.3954 0.4598 0.075 Uiso 1 1 calc R U . . .
H11B H 0.1132 0.4436 0.4476 0.075 Uiso 1 1 calc R U . . .
H11C H 0.0863 0.4164 0.5367 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3930(11) 0.4446(3) 0.4772(7) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.4868 0.4519 0.5118 0.067 Uiso 1 1 calc R U . . .
H12B H 0.3590 0.4682 0.4353 0.067 Uiso 1 1 calc R U . . .
H12C H 0.4006 0.4186 0.4407 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4787(10) 0.3409(3) 0.5008(7) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.3882(11) 0.3365(3) 0.4170(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.2896 0.3316 0.4175 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4392(13) 0.3391(3) 0.3317(7) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.3764 0.3352 0.2748 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5837(13) 0.3474(4) 0.3312(8) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.6193 0.3492 0.2735 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6737(12) 0.3530(3) 0.4128(8) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.7715 0.3589 0.4115 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6234(10) 0.3502(3) 0.4990(7) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.6865 0.3546 0.5555 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5530(10) 0.3105(3) 0.6858(7) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.5543(12) 0.2666(3) 0.6994(8) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.4767 0.2499 0.6700 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6667(12) 0.2467(3) 0.7549(8) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.6645 0.2168 0.7656 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7818(11) 0.2707(3) 0.7944(8) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.8604 0.2567 0.8304 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7862(10) 0.3144(3) 0.7832(7) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.8658 0.3304 0.8120 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6716(10) 0.3348(3) 0.7287(7) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.6730 0.3649 0.7203 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2590(11) 0.3051(3) 0.5907(7) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.2617(13) 0.2681(4) 0.5410(8) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.3467 0.2589 0.5199 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1343(14) 0.2435(4) 0.5216(10) 0.069(3) Uani 1 1 d . . . . .
H27 H 0.1324 0.2181 0.4855 0.082 Uiso 1 1 calc R U . . .
C28 C 0.0128(14) 0.2570(5) 0.5559(9) 0.069(3) Uani 1 1 d . . . . .
H28 H -0.0702 0.2396 0.5458 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0089(12) 0.2938(4) 0.6028(9) 0.059(3) Uani 1 1 d . . . . .
H29 H -0.0764 0.3027 0.6238 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1322(11) 0.3190(3) 0.6206(7) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.1302 0.3454 0.6527 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2783(10) 0.3451(3) 0.8695(6) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.2953(12) 0.3036(3) 0.8383(7) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.3519 0.2985 0.7907 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2302(13) 0.2697(4) 0.8762(8) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.2434 0.2414 0.8557 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1455(12) 0.2773(4) 0.9444(9) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.0998 0.2542 0.9703 0.068 Uiso 1 1 calc R U . . .
C35 C 0.1281(12) 0.3180(4) 0.9742(9) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.0701 0.3227 1.0211 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1925(11) 0.3526(3) 0.9381(8) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.1786 0.3807 0.9595 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5494(10) 0.3901(3) 0.8911(6) 0.0346(19) Uani 1 1 d . . . . .
C38 C 0.5822(10) 0.3668(3) 0.9741(7) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.5115 0.3493 0.9947 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7181(11) 0.3692(3) 1.0270(7) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.7406 0.3523 1.0817 0.057 Uiso 1 1 calc R U . . .
C40 C 0.8194(11) 0.3961(3) 0.9995(9) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.9110 0.3982 1.0361 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7876(11) 0.4199(3) 0.9187(7) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.8574 0.4383 0.8997 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6532(11) 0.4169(3) 0.8653(7) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.6321 0.4336 0.8102 0.051 Uiso 1 1 calc R U . . .
B2 B 0.0178(16) 0.6396(6) 0.7513(11) 0.067(4) Uani 1 1 d . . . . .
F5 F 0.1134(18) 0.6109(4) 0.7694(8) 0.171(7) Uani 1 1 d . . . . .
F6 F -0.0315(11) 0.6491(4) 0.6625(6) 0.110(3) Uani 1 1 d . . . . .
F7 F -0.0593(16) 0.6499(4) 0.8142(8) 0.142(5) Uani 1 1 d . . . . .
F8 F 0.1142(15) 0.6770(5) 0.7744(10) 0.155(5) Uani 1 1 d . . . . .
F1 F 0.1150(7) 0.5869(2) 0.3291(5) 0.0610(17) Uani 1 1 d . . . . .
B1 B 0.2047(13) 0.5523(4) 0.3513(9) 0.049(3) Uani 1 1 d . . . . .
F2 F 0.1775(8) 0.5221(2) 0.2819(6) 0.075(2) Uani 1 1 d . . . . .
F3 F 0.1866(8) 0.5345(3) 0.4348(5) 0.077(2) Uani 1 1 d . . . . .
F4 F 0.3468(6) 0.5659(2) 0.3587(4) 0.0544(15) Uani 1 1 d . . . . .
Cl1 Cl 0.1515(4) 0.46153(11) 1.0641(2) 0.0718(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4185(4) 0.41920(14) 1.1266(3) 0.0853(10) Uani 1 1 d . . . . .
C43 C 0.2608(17) 0.4396(6) 1.1640(11) 0.086(4) Uani 1 1 d . . . . .
H43A H 0.2095 0.4164 1.1913 0.103 Uiso 1 1 calc R U . . .
H43B H 0.2856 0.4620 1.2119 0.103 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 N1 2.123(8) . ?
Pd1 Fe1 2.8289(19) . ?
Pd1 P1 2.305(2) . ?
Pd1 P2 2.252(2) . ?
Pd1 C6 2.526(9) . ?
N1 C6 1.415(12) . ?
N1 C11 1.482(13) . ?
N1 C12 1.499(12) . ?
Fe1 C1 2.114(10) . ?
Fe1 C2 2.071(10) . ?
Fe1 C3 2.057(10) . ?
Fe1 C4 2.068(10) . ?
Fe1 C5 2.086(11) . ?
Fe1 C6 2.124(10) . ?
Fe1 C7 2.058(11) . ?
Fe1 C8 2.063(10) . ?
Fe1 C9 2.072(11) . ?
Fe1 C10 2.075(11) . ?
P1 C13 1.818(10) . ?
P1 C19 1.805(10) . ?
P1 C25 1.802(10) . ?
C1 P2 1.758(10) . ?
C1 C2 1.441(13) . ?
C1 C5 1.436(13) . ?
P2 C31 1.811(10) . ?
P2 C37 1.791(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(14) . ?
C6 C10 1.426(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(16) . ?
C10 H10 0.9500 . ?
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 C14 1.386(14) . ?
C13 C18 1.409(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(13) . ?
C19 C24 1.422(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(15) . ?
C25 C30 1.410(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.425(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.341(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(14) . ?
C31 C36 1.398(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(13) . ?
C37 C42 1.389(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(15) . ?
C42 H42 0.9500 . ?
B2 F5 1.276(17) . ?
B2 F6 1.335(18) . ?
B2 F7 1.294(17) . ?
B2 F8 1.49(2) . ?
F1 B1 1.386(14) . ?
B1 F2 1.375(15) . ?
B1 F3 1.367(14) . ?
B1 F4 1.405(13) . ?
Cl1 C43 1.786(16) . ?
Cl2 C43 1.787(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 Fe1 79.8(2) . . ?
N1 Pd1 P1 99.5(2) . . ?
N1 Pd1 P2 158.9(2) . . ?
N1 Pd1 C6 34.0(3) . . ?
P1 Pd1 Fe1 177.64(7) . . ?
P1 Pd1 C6 133.3(2) . . ?
P2 Pd1 Fe1 79.47(7) . . ?
P2 Pd1 P1 100.98(9) . . ?
P2 Pd1 C6 125.7(2) . . ?
C6 Pd1 Fe1 46.3(2) . . ?
C6 N1 Pd1 88.8(5) . . ?
C6 N1 C11 112.9(8) . . ?
C6 N1 C12 110.7(7) . . ?
C11 N1 Pd1 112.4(6) . . ?
C11 N1 C12 109.3(8) . . ?
C12 N1 Pd1 121.4(6) . . ?
C1 Fe1 Pd1 70.9(3) . . ?
C1 Fe1 C6 130.1(4) . . ?
C2 Fe1 Pd1 87.8(3) . . ?
C2 Fe1 C1 40.3(4) . . ?
C2 Fe1 C5 67.4(4) . . ?
C2 Fe1 C6 128.6(4) . . ?
C2 Fe1 C9 156.8(4) . . ?
C2 Fe1 C10 163.6(4) . . ?
C3 Fe1 Pd1 127.4(3) . . ?
C3 Fe1 C1 66.9(4) . . ?
C3 Fe1 C2 39.6(4) . . ?
C3 Fe1 C4 39.7(4) . . ?
C3 Fe1 C5 67.0(4) . . ?
C3 Fe1 C6 144.6(4) . . ?
C3 Fe1 C7 106.6(4) . . ?
C3 Fe1 C8 93.7(5) . . ?
C3 Fe1 C9 117.4(5) . . ?
C3 Fe1 C10 156.5(4) . . ?
C4 Fe1 Pd1 135.7(3) . . ?
C4 Fe1 C1 66.2(4) . . ?
C4 Fe1 C2 66.4(4) . . ?
C4 Fe1 C5 39.3(4) . . ?
C4 Fe1 C6 162.9(4) . . ?
C4 Fe1 C9 97.2(5) . . ?
C4 Fe1 C10 127.6(5) . . ?
C5 Fe1 Pd1 98.5(3) . . ?
C5 Fe1 C1 40.0(4) . . ?
C5 Fe1 C6 147.6(4) . . ?
C6 Fe1 Pd1 59.3(2) . . ?
C7 Fe1 Pd1 88.9(3) . . ?
C7 Fe1 C1 142.9(4) . . ?
C7 Fe1 C2 110.8(4) . . ?
C7 Fe1 C4 133.0(4) . . ?
C7 Fe1 C5 172.3(4) . . ?
C7 Fe1 C6 39.5(4) . . ?
C7 Fe1 C8 39.7(5) . . ?
C7 Fe1 C9 67.6(5) . . ?
C7 Fe1 C10 67.3(4) . . ?
C8 Fe1 Pd1 124.6(4) . . ?
C8 Fe1 C1 160.6(4) . . ?
C8 Fe1 C2 123.1(5) . . ?
C8 Fe1 C4 99.7(5) . . ?
C8 Fe1 C5 134.3(5) . . ?
C8 Fe1 C6 65.8(4) . . ?
C8 Fe1 C9 40.6(5) . . ?
C8 Fe1 C10 66.8(5) . . ?
C9 Fe1 Pd1 115.0(3) . . ?
C9 Fe1 C1 149.1(5) . . ?
C9 Fe1 C5 110.8(5) . . ?
C9 Fe1 C6 66.0(4) . . ?
C9 Fe1 C10 39.1(4) . . ?
C10 Fe1 Pd1 75.9(3) . . ?
C10 Fe1 C1 132.1(4) . . ?
C10 Fe1 C5 116.6(4) . . ?
C10 Fe1 C6 39.7(4) . . ?
C13 P1 Pd1 116.4(3) . . ?
C19 P1 Pd1 114.9(3) . . ?
C19 P1 C13 102.9(4) . . ?
C25 P1 Pd1 109.4(3) . . ?
C25 P1 C13 104.0(5) . . ?
C25 P1 C19 108.4(5) . . ?
P2 C1 Fe1 115.4(5) . . ?
C2 C1 Fe1 68.3(6) . . ?
C2 C1 P2 125.2(7) . . ?
C5 C1 Fe1 68.9(6) . . ?
C5 C1 P2 126.3(7) . . ?
C5 C1 C2 106.6(9) . . ?
C1 P2 Pd1 92.9(3) . . ?
C1 P2 C31 107.5(4) . . ?
C1 P2 C37 105.4(4) . . ?
C31 P2 Pd1 122.2(3) . . ?
C37 P2 Pd1 118.1(3) . . ?
C37 P2 C31 107.7(4) . . ?
Fe1 C2 H2 124.6 . . ?
C1 C2 Fe1 71.4(6) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 69.7(6) . . ?
C3 C2 C1 108.2(9) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 124.3 . . ?
C2 C3 Fe1 70.7(6) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.1(9) . . ?
C4 C3 Fe1 70.6(6) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 125.7 . . ?
C3 C4 Fe1 69.7(6) . . ?
C3 C4 H4 125.1 . . ?
C5 C4 Fe1 71.0(6) . . ?
C5 C4 C3 109.7(9) . . ?
C5 C4 H4 125.1 . . ?
Fe1 C5 H5 124.6 . . ?
C1 C5 Fe1 71.1(6) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.7(6) . . ?
C4 C5 C1 107.4(9) . . ?
C4 C5 H5 126.3 . . ?
N1 C6 Pd1 57.2(4) . . ?
N1 C6 Fe1 130.2(6) . . ?
N1 C6 C10 125.6(9) . . ?
Fe1 C6 Pd1 74.4(3) . . ?
C7 C6 Pd1 120.6(7) . . ?
C7 C6 N1 126.8(9) . . ?
C7 C6 Fe1 67.7(6) . . ?
C7 C6 C10 107.6(9) . . ?
C10 C6 Pd1 98.2(6) . . ?
C10 C6 Fe1 68.3(6) . . ?
Fe1 C7 H7 122.5 . . ?
C6 C7 Fe1 72.8(6) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Fe1 70.3(6) . . ?
C8 C7 C6 107.9(10) . . ?
C8 C7 H7 126.0 . . ?
Fe1 C8 H8 125.7 . . ?
C7 C8 Fe1 69.9(6) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.2(10) . . ?
C9 C8 Fe1 70.0(6) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 125.5 . . ?
C8 C9 Fe1 69.3(6) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 Fe1 70.5(6) . . ?
C10 C9 C8 107.5(10) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 123.5 . . ?
C6 C10 Fe1 72.0(6) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 Fe1 70.3(6) . . ?
C9 C10 C6 108.6(10) . . ?
C9 C10 H10 125.7 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 122.0(8) . . ?
C14 C13 C18 118.7(9) . . ?
C18 C13 P1 119.2(7) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(10) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(10) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P1 124.3(8) . . ?
C20 C19 C24 118.6(9) . . ?
C24 C19 P1 117.0(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(10) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(10) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(10) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(10) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(9) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P1 120.8(8) . . ?
C26 C25 C30 120.7(10) . . ?
C30 C25 P1 118.4(8) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(11) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(12) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.1(11) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(11) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(10) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P2 119.5(7) . . ?
C32 C31 C36 119.7(9) . . ?
C36 C31 P2 120.8(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(10) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(11) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(10) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(11) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 120.8 . . ?
C35 C36 C31 118.5(10) . . ?
C35 C36 H36 120.8 . . ?
C38 C37 P2 121.1(7) . . ?
C42 C37 P2 120.6(7) . . ?
C42 C37 C38 118.1(9) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(9) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(10) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(10) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.2(10) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
F5 B2 F6 119.3(13) . . ?
F5 B2 F7 119.4(15) . . ?
F5 B2 F8 96.5(14) . . ?
F6 B2 F8 99.0(14) . . ?
F7 B2 F6 118.2(13) . . ?
F7 B2 F8 92.4(13) . . ?
F1 B1 F4 109.2(9) . . ?
F2 B1 F1 109.0(10) . . ?
F2 B1 F4 109.7(10) . . ?
F3 B1 F1 111.6(10) . . ?
F3 B1 F2 109.6(10) . . ?
F3 B1 F4 107.7(10) . . ?
Cl1 C43 Cl2 107.6(8) . . ?
Cl1 C43 H43A 110.2 . . ?
Cl1 C43 H43B 110.2 . . ?
Cl2 C43 H43A 110.2 . . ?
Cl2 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C6 Fe1 -15.2(8) . . . . ?
Pd1 N1 C6 C7 -105.9(9) . . . . ?
Pd1 N1 C6 C10 75.4(9) . . . . ?
Pd1 P1 C13 C14 -91.3(8) . . . . ?
Pd1 P1 C13 C18 83.8(8) . . . . ?
Pd1 P1 C19 C20 140.1(8) . . . . ?
Pd1 P1 C19 C24 -43.0(8) . . . . ?
Pd1 P1 C25 C26 168.6(8) . . . . ?
Pd1 P1 C25 C30 -7.0(9) . . . . ?
Pd1 P2 C31 C32 58.1(8) . . . . ?
Pd1 P2 C31 C36 -124.8(7) . . . . ?
Pd1 P2 C37 C38 -156.0(6) . . . . ?
Pd1 P2 C37 C42 28.7(8) . . . . ?
Pd1 C6 C7 Fe1 54.5(6) . . . . ?
Pd1 C6 C7 C8 116.4(8) . . . . ?
Pd1 C6 C10 Fe1 -69.5(3) . . . . ?
Pd1 C6 C10 C9 -130.7(7) . . . . ?
N1 C6 C7 Fe1 124.4(9) . . . . ?
N1 C6 C7 C8 -173.7(9) . . . . ?
N1 C6 C10 Fe1 -124.7(9) . . . . ?
N1 C6 C10 C9 174.1(9) . . . . ?
Fe1 C1 P2 Pd1 -11.4(4) . . . . ?
Fe1 C1 P2 C31 -136.5(5) . . . . ?
Fe1 C1 P2 C37 108.8(5) . . . . ?
Fe1 C1 C2 C3 -60.3(7) . . . . ?
Fe1 C1 C5 C4 60.5(7) . . . . ?
Fe1 C2 C3 C4 -61.0(8) . . . . ?
Fe1 C3 C4 C5 -60.0(8) . . . . ?
Fe1 C4 C5 C1 -61.4(7) . . . . ?
Fe1 C6 C7 C8 61.9(7) . . . . ?
Fe1 C6 C10 C9 -61.2(7) . . . . ?
Fe1 C7 C8 C9 59.9(8) . . . . ?
Fe1 C8 C9 C10 60.5(8) . . . . ?
Fe1 C9 C10 C6 62.3(7) . . . . ?
P1 C13 C14 C15 178.3(8) . . . . ?
P1 C13 C18 C17 -178.0(7) . . . . ?
P1 C19 C20 C21 178.3(9) . . . . ?
P1 C19 C24 C23 -177.2(8) . . . . ?
P1 C25 C26 C27 -176.7(9) . . . . ?
P1 C25 C30 C29 178.4(9) . . . . ?
C1 P2 C31 C32 163.3(8) . . . . ?
C1 P2 C31 C36 -19.7(9) . . . . ?
C1 P2 C37 C38 102.1(8) . . . . ?
C1 P2 C37 C42 -73.2(8) . . . . ?
C1 C2 C3 Fe1 61.4(7) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
P2 C1 C2 Fe1 -106.5(8) . . . . ?
P2 C1 C2 C3 -166.8(8) . . . . ?
P2 C1 C5 Fe1 106.7(8) . . . . ?
P2 C1 C5 C4 167.2(8) . . . . ?
P2 C31 C32 C33 175.7(8) . . . . ?
P2 C31 C36 C35 -176.1(8) . . . . ?
P2 C37 C38 C39 -178.2(8) . . . . ?
P2 C37 C42 C41 177.1(7) . . . . ?
C2 C1 P2 Pd1 69.0(9) . . . . ?
C2 C1 P2 C31 -56.1(10) . . . . ?
C2 C1 P2 C37 -170.8(8) . . . . ?
C2 C1 C5 Fe1 -58.1(7) . . . . ?
C2 C1 C5 C4 2.4(11) . . . . ?
C2 C3 C4 Fe1 61.1(7) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
C3 C4 C5 Fe1 59.2(8) . . . . ?
C3 C4 C5 C1 -2.2(12) . . . . ?
C5 C1 P2 Pd1 -93.1(9) . . . . ?
C5 C1 P2 C31 141.8(9) . . . . ?
C5 C1 P2 C37 27.1(10) . . . . ?
C5 C1 C2 Fe1 58.5(7) . . . . ?
C5 C1 C2 C3 -1.7(11) . . . . ?
C6 C7 C8 Fe1 -63.5(7) . . . . ?
C6 C7 C8 C9 -3.7(12) . . . . ?
C7 C6 C10 Fe1 56.4(7) . . . . ?
C7 C6 C10 C9 -4.8(11) . . . . ?
C7 C8 C9 Fe1 -59.8(7) . . . . ?
C7 C8 C9 C10 0.7(12) . . . . ?
C8 C9 C10 Fe1 -59.7(8) . . . . ?
C8 C9 C10 C6 2.5(12) . . . . ?
C10 C6 C7 Fe1 -56.7(7) . . . . ?
C10 C6 C7 C8 5.2(11) . . . . ?
C11 N1 C6 Pd1 113.8(8) . . . . ?
C11 N1 C6 Fe1 98.7(10) . . . . ?
C11 N1 C6 C7 7.9(13) . . . . ?
C11 N1 C6 C10 -170.8(9) . . . . ?
C12 N1 C6 Pd1 -123.3(7) . . . . ?
C12 N1 C6 Fe1 -138.5(8) . . . . ?
C12 N1 C6 C7 130.8(10) . . . . ?
C12 N1 C6 C10 -47.9(12) . . . . ?
C13 P1 C19 C20 -92.4(9) . . . . ?
C13 P1 C19 C24 84.5(8) . . . . ?
C13 P1 C25 C26 43.7(10) . . . . ?
C13 P1 C25 C30 -131.9(9) . . . . ?
C13 C14 C15 C16 -1.8(15) . . . . ?
C14 C13 C18 C17 -2.8(14) . . . . ?
C14 C15 C16 C17 0.0(16) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C16 C17 C18 C13 1.0(15) . . . . ?
C18 C13 C14 C15 3.2(14) . . . . ?
C19 P1 C13 C14 142.1(8) . . . . ?
C19 P1 C13 C18 -42.8(8) . . . . ?
C19 P1 C25 C26 -65.3(10) . . . . ?
C19 P1 C25 C30 119.1(9) . . . . ?
C19 C20 C21 C22 -2.6(18) . . . . ?
C20 C19 C24 C23 -0.1(14) . . . . ?
C20 C21 C22 C23 2.5(19) . . . . ?
C21 C22 C23 C24 -1.2(17) . . . . ?
C22 C23 C24 C19 0.0(15) . . . . ?
C24 C19 C20 C21 1.4(15) . . . . ?
C25 P1 C13 C14 29.1(9) . . . . ?
C25 P1 C13 C18 -155.8(8) . . . . ?
C25 P1 C19 C20 17.3(10) . . . . ?
C25 P1 C19 C24 -165.8(7) . . . . ?
C25 C26 C27 C28 -2.0(18) . . . . ?
C26 C25 C30 C29 2.8(16) . . . . ?
C26 C27 C28 C29 4(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C25 -1.3(18) . . . . ?
C30 C25 C26 C27 -1.2(17) . . . . ?
C31 P2 C37 C38 -12.5(9) . . . . ?
C31 P2 C37 C42 172.3(7) . . . . ?
C31 C32 C33 C34 1.2(16) . . . . ?
C32 C31 C36 C35 0.9(15) . . . . ?
C32 C33 C34 C35 -0.6(17) . . . . ?
C33 C34 C35 C36 0.2(18) . . . . ?
C34 C35 C36 C31 -0.4(17) . . . . ?
C36 C31 C32 C33 -1.4(15) . . . . ?
C37 P2 C31 C32 -83.6(8) . . . . ?
C37 P2 C31 C36 93.5(8) . . . . ?
C37 C38 C39 C40 2.8(15) . . . . ?
C38 C37 C42 C41 1.8(14) . . . . ?
C38 C39 C40 C41 -1.5(16) . . . . ?
C39 C40 C41 C42 0.3(15) . . . . ?
C40 C41 C42 C37 -0.5(15) . . . . ?
C42 C37 C38 C39 -2.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 94.8
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 141.5
_STOE_evaluation_LANA_max_2theta_desired 141.5
_STOE_evaluation_LANA_mean_redundancy 2.4
_STOE_evaluation_LANA_number_refls_after_OR 18332
_STOE_evaluation_LANA_number_refls_outliers 4628
_STOE_evaluation_LANA_number_refls_total 22960
_STOE_evaluation_LANA_number_refls_unique 7787
_STOE_evaluation_LANA_number_refls_written 18332
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.3   28.5   43.7   58.9   74.1   89.3  104.5  119.7  134.9
#----------------------------------------------------------------------------
<Resolution>    5.52   2.98   2.02   1.54   1.28   1.09   0.97   0.89   0.84
N(total)         114    512   1423   2716   4825   5270   3590   3224   1286
<Redundancy>     1.7    1.9    2.2    2.5    3.2    2.9    2.1    2.0    1.5
Complet. [%%]    98.2   96.6  100.0   99.9  100.0   99.9   96.9   98.5   70.8
<I/sigma>      182.4   75.6   47.5   26.7   13.4    7.5    5.4    4.0    3.1
R(int)         0.064  0.078  0.090  0.067  0.058  0.088  0.122  0.152  0.220
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1379
_STOE_measurement_max_exposure_per_frame '240.0 s'
_STOE_measurement_mean_exposure_per_frame '240.0 s'
_STOE_measurement_min_exposure_per_frame '240.0 s'
_STOE_measurement_total_exposure_time '117.5 h'
_STOE_measurement_total_frame_number 1762
_STOE_measurement_total_run_number 15
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv1333a
_database_code_depnum_ccdc_archive 'CCDC 2243462'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H45 Fe N O3 P2 Pd, 2(B F4)'
_chemical_formula_sum            'C45 H45 B2 F8 Fe N O3 P2 Pd'
_chemical_formula_weight         1045.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.1592(9)
_cell_length_b                   9.5811(3)
_cell_length_c                   21.0726(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.274(3)
_cell_angle_gamma                90
_cell_volume                     4466.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16987
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.48
_cell_measurement_theta_min      4.00
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    7.181
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.2519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0440
-1 0 -1 0.0470
-1 7 2 0.0970
-1 -7 -4 0.0950
1 0 -1 0.0100
-1 0 1 0.0050

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19338
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.478
_diffrn_reflns_theta_min         3.996
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
 909 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6334
_reflns_number_total             8418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1312P)²+9.2016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F8, B3, F7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26),
  C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.19286(2) 0.72714(5) 0.49095(2) 0.02659(16) Uani 1 1 d . . . . .
Fe1 Fe 0.13630(4) 0.61279(11) 0.59649(5) 0.0311(3) Uani 1 1 d . . . . .
P1 P 0.24056(7) 0.79446(17) 0.40181(7) 0.0293(4) Uani 1 1 d . . . . .
P2 P 0.27142(7) 0.72999(16) 0.56322(7) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.4485(2) 1.1755(6) 0.4630(3) 0.0525(14) Uani 1 1 d . . . . .
O2 O 0.3206(3) 0.2987(5) 0.2579(2) 0.0470(13) Uani 1 1 d . . . . .
O3 O 0.0666(2) 1.0926(6) 0.2216(3) 0.0478(13) Uani 1 1 d . . . . .
N1 N 0.1037(2) 0.6921(6) 0.4487(3) 0.0356(13) Uani 1 1 d . . . . .
C1 C 0.2287(3) 0.6452(7) 0.6203(3) 0.0298(13) Uani 1 1 d . . . . .
C2 C 0.1928(3) 0.7069(8) 0.6666(3) 0.0366(15) Uani 1 1 d . . . . .
H2 H 0.1925 0.8028 0.6782 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1576(3) 0.6000(8) 0.6924(3) 0.0376(15) Uani 1 1 d . . . . .
H3 H 0.1297 0.6119 0.7245 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1709(3) 0.4715(8) 0.6624(3) 0.0401(16) Uani 1 1 d . . . . .
H4 H 0.1538 0.3833 0.6714 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2142(3) 0.4982(7) 0.6164(3) 0.0352(14) Uani 1 1 d . . . . .
H5 H 0.2305 0.4319 0.5885 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0860(3) 0.6503(7) 0.5089(3) 0.0320(14) Uani 1 1 d . . . . .
C7 C 0.0677(3) 0.7404(8) 0.5581(4) 0.0414(17) Uani 1 1 d . . . . .
H7 H 0.0690 0.8395 0.5578 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0471(3) 0.6543(9) 0.6082(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.0311 0.6864 0.6464 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0546(3) 0.5133(9) 0.5906(4) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.0448 0.4343 0.6153 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0794(3) 0.5097(8) 0.5299(4) 0.0447(18) Uani 1 1 d . . . . .
H10 H 0.0897 0.4281 0.5073 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3062(3) 0.9064(7) 0.4173(3) 0.0306(13) Uani 1 1 d . . . . .
C12 C 0.2995(3) 1.0252(7) 0.4554(3) 0.0330(14) Uani 1 1 d . . . . .
H12 H 0.2614 1.0448 0.4718 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3477(3) 1.1137(7) 0.4691(3) 0.0359(15) Uani 1 1 d . . . . .
H13 H 0.3425 1.1948 0.4942 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4038(3) 1.0834(7) 0.4461(4) 0.0392(16) Uani 1 1 d . . . . .
C15 C 0.4111(3) 0.9668(7) 0.4094(3) 0.0386(15) Uani 1 1 d . . . . .
H15 H 0.4495 0.9465 0.3936 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3625(3) 0.8787(7) 0.3953(3) 0.0378(15) Uani 1 1 d . . . . .
H16 H 0.3680 0.7979 0.3702 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5067(3) 1.1533(9) 0.4376(5) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.5021 1.1508 0.3910 0.084 Uiso 1 1 calc R U . . .
H17B H 0.5235 1.0645 0.4534 0.084 Uiso 1 1 calc R U . . .
H17C H 0.5339 1.2296 0.4509 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2656(3) 0.6418(7) 0.3597(3) 0.0336(14) Uani 1 1 d . . . . .
C19 C 0.2925(3) 0.6564(7) 0.3022(3) 0.0382(15) Uani 1 1 d . . . . .
H19 H 0.2982 0.7468 0.2849 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3111(4) 0.5395(8) 0.2698(3) 0.0423(17) Uani 1 1 d . . . . .
H20 H 0.3306 0.5505 0.2311 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3012(3) 0.4047(7) 0.2936(3) 0.0366(15) Uani 1 1 d . . . . .
C22 C 0.2732(3) 0.3904(7) 0.3503(3) 0.0328(14) Uani 1 1 d . . . . .
H22 H 0.2661 0.3004 0.3672 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2557(3) 0.5086(7) 0.3822(3) 0.0338(14) Uani 1 1 d . . . . .
H23 H 0.2361 0.4979 0.4209 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3130(4) 0.1601(8) 0.2817(4) 0.0489(19) Uani 1 1 d . . . . .
H24A H 0.3370 0.0947 0.2577 0.073 Uiso 1 1 calc R U . . .
H24B H 0.2703 0.1340 0.2770 0.073 Uiso 1 1 calc R U . . .
H24C H 0.3267 0.1569 0.3268 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1918(3) 0.8886(7) 0.3438(3) 0.0344(14) Uani 1 1 d . . . . .
C26 C 0.1744(3) 1.0258(7) 0.3539(3) 0.0335(14) Uani 1 1 d . . . . .
H26 H 0.1909 1.0745 0.3901 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1337(3) 1.0924(7) 0.3125(3) 0.0383(15) Uani 1 1 d . . . . .
H27 H 0.1227 1.1866 0.3199 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1085(3) 1.0207(8) 0.2590(3) 0.0391(16) Uani 1 1 d . . . . .
C29 C 0.1251(3) 0.8847(8) 0.2479(3) 0.0406(16) Uani 1 1 d . . . . .
H29 H 0.1085 0.8357 0.2119 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1665(3) 0.8206(7) 0.2901(3) 0.0367(15) Uani 1 1 d . . . . .
H30 H 0.1781 0.7270 0.2822 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0334(3) 1.0134(8) 0.1728(4) 0.0462(18) Uani 1 1 d . . . . .
H31A H 0.0618 0.9732 0.1438 0.069 Uiso 1 1 calc R U . . .
H31B H 0.0050 1.0750 0.1490 0.069 Uiso 1 1 calc R U . . .
H31C H 0.0111 0.9383 0.1926 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3374(3) 0.6220(7) 0.5577(3) 0.0295(13) Uani 1 1 d . . . . .
C33 C 0.3597(3) 0.5823(7) 0.5007(3) 0.0359(15) Uani 1 1 d . . . . .
H33 H 0.3414 0.6171 0.4620 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4089(3) 0.4917(8) 0.4991(4) 0.0432(17) Uani 1 1 d . . . . .
H34 H 0.4234 0.4634 0.4595 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4362(3) 0.4434(8) 0.5553(4) 0.0472(19) Uani 1 1 d . . . . .
H35 H 0.4693 0.3806 0.5544 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4156(3) 0.4857(8) 0.6129(4) 0.0438(17) Uani 1 1 d . . . . .
H36 H 0.4354 0.4545 0.6515 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3665(3) 0.5733(8) 0.6141(3) 0.0390(16) Uani 1 1 d . . . . .
H37 H 0.3521 0.6011 0.6538 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2963(3) 0.8946(7) 0.5983(3) 0.0305(13) Uani 1 1 d . . . . .
C39 C 0.3562(3) 0.9204(7) 0.6145(3) 0.0375(15) Uani 1 1 d . . . . .
H39 H 0.3856 0.8512 0.6072 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3739(3) 1.0469(8) 0.6416(4) 0.0463(18) Uani 1 1 d . . . . .
H40 H 0.4153 1.0644 0.6529 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3313(4) 1.1463(8) 0.6519(4) 0.052(2) Uani 1 1 d . . . . .
H41 H 0.3437 1.2334 0.6698 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2707(4) 1.1233(8) 0.6369(4) 0.0466(18) Uani 1 1 d . . . . .
H42 H 0.2416 1.1922 0.6457 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2529(3) 0.9967(7) 0.6084(3) 0.0370(15) Uani 1 1 d . . . . .
H43 H 0.2117 0.9803 0.5960 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1030(3) 0.5761(8) 0.4015(4) 0.0423(17) Uani 1 1 d . . . . .
H44A H 0.1172 0.6108 0.3612 0.063 Uiso 1 1 calc R U . . .
H44B H 0.0617 0.5403 0.3946 0.063 Uiso 1 1 calc R U . . .
H44C H 0.1297 0.5009 0.4176 0.063 Uiso 1 1 calc R U . . .
C45 C 0.0683(3) 0.8144(7) 0.4228(3) 0.0355(15) Uani 1 1 d . . . . .
H45A H 0.0774 0.8965 0.4494 0.053 Uiso 1 1 calc R U . . .
H45B H 0.0250 0.7936 0.4228 0.053 Uiso 1 1 calc R U . . .
H45C H 0.0793 0.8334 0.3793 0.053 Uiso 1 1 calc R U . . .
F6 F 0.0115(3) 0.3301(6) 0.6986(2) 0.0711(16) Uani 1 1 d . . . . .
F5 F 0.0476(3) 0.4957(9) 0.7665(3) 0.109(3) Uani 1 1 d . . . . .
B2 B 0.0000 0.4089(14) 0.7500 0.040(3) Uani 1 2 d S T P . .
F3 F 0.0754(3) 1.1859(7) 0.4811(4) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.1462(2) 1.0251(5) 0.5078(3) 0.0631(14) Uani 1 1 d . . . . .
F1 F 0.1734(3) 1.2464(6) 0.4880(3) 0.0729(15) Uani 1 1 d . . . . .
F2 F 0.1262(3) 1.1996(5) 0.5771(3) 0.0641(13) Uani 1 1 d . . . . .
B1 B 0.1301(4) 1.1642(10) 0.5139(5) 0.051(2) Uani 1 1 d . . . . .
F7 F 0.5022(4) -0.1841(18) 0.1952(8) 0.281(10) Uani 1 1 d . U . . .
F8 F 0.4475(6) -0.3093(14) 0.2459(4) 0.183(5) Uani 1 1 d . U . . .
B3 B 0.5000 -0.2471(16) 0.2500 0.077(5) Uani 1 2 d S TU 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 Fe1 2.8349(11) . ?
Pd1 P1 2.2996(17) . ?
Pd1 P2 2.2468(14) . ?
Pd1 N1 2.146(5) . ?
Pd1 C6 2.528(6) . ?
Fe1 C1 2.104(6) . ?
Fe1 C2 2.087(7) . ?
Fe1 C3 2.053(7) . ?
Fe1 C4 2.055(7) . ?
Fe1 C5 2.069(7) . ?
Fe1 C6 2.132(6) . ?
Fe1 C7 2.078(7) . ?
Fe1 C8 2.045(7) . ?
Fe1 C9 2.043(7) . ?
Fe1 C10 2.082(7) . ?
P1 C11 1.821(6) . ?
P1 C18 1.814(7) . ?
P1 C25 1.823(7) . ?
P2 C1 1.770(7) . ?
P2 C32 1.800(7) . ?
P2 C38 1.815(6) . ?
O1 C14 1.359(8) . ?
O1 C17 1.441(9) . ?
O2 C21 1.349(8) . ?
O2 C24 1.434(9) . ?
O3 C28 1.370(8) . ?
O3 C31 1.443(9) . ?
N1 C6 1.408(9) . ?
N1 C44 1.491(9) . ?
N1 C45 1.496(8) . ?
C1 C2 1.424(9) . ?
C1 C5 1.446(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.427(11) . ?
C6 C10 1.429(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.422(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(9) . ?
C11 C16 1.381(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(10) . ?
C14 C15 1.375(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(9) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.389(10) . ?
C18 C23 1.383(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.407(10) . ?
C21 C22 1.385(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.390(10) . ?
C25 C30 1.395(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(10) . ?
C28 C29 1.377(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(9) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.379(9) . ?
C32 C37 1.399(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(9) . ?
C38 C43 1.396(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(10) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F6 B2 1.356(9) . ?
F5 B2 1.373(10) . ?
B2 F6 1.356(9) 2_556 ?
B2 F5 1.373(10) 2_556 ?
F3 B1 1.376(10) . ?
F4 B1 1.387(10) . ?
F1 B1 1.376(12) . ?
F2 B1 1.383(12) . ?
F7 B3 1.306(13) . ?
F8 B3 1.306(11) . ?
B3 F7 1.306(13) 2_655 ?
B3 F8 1.306(11) 2_655 ?

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
P1 Pd1 Fe1 173.55(5) . . ?
P1 Pd1 C6 132.98(15) . . ?
P2 Pd1 Fe1 80.39(5) . . ?
P2 Pd1 P1 100.13(6) . . ?
P2 Pd1 C6 126.74(15) . . ?
N1 Pd1 Fe1 80.08(16) . . ?
N1 Pd1 P1 99.19(16) . . ?
N1 Pd1 P2 160.45(16) . . ?
N1 Pd1 C6 33.8(2) . . ?
C6 Pd1 Fe1 46.41(15) . . ?
C1 Fe1 Pd1 70.24(17) . . ?
C1 Fe1 C6 129.4(2) . . ?
C2 Fe1 Pd1 96.57(18) . . ?
C2 Fe1 C1 39.7(3) . . ?
C2 Fe1 C6 143.4(3) . . ?
C3 Fe1 Pd1 135.1(2) . . ?
C3 Fe1 C1 66.9(3) . . ?
C3 Fe1 C2 39.9(3) . . ?
C3 Fe1 C4 40.5(3) . . ?
C3 Fe1 C5 68.0(3) . . ?
C3 Fe1 C6 160.5(3) . . ?
C3 Fe1 C7 122.7(3) . . ?
C3 Fe1 C10 137.0(3) . . ?
C4 Fe1 Pd1 128.3(2) . . ?
C4 Fe1 C1 67.4(3) . . ?
C4 Fe1 C2 67.7(3) . . ?
C4 Fe1 C5 40.4(3) . . ?
C4 Fe1 C6 148.5(3) . . ?
C4 Fe1 C7 152.4(3) . . ?
C4 Fe1 C10 109.3(3) . . ?
C5 Fe1 Pd1 87.9(2) . . ?
C5 Fe1 C1 40.5(3) . . ?
C5 Fe1 C2 68.0(3) . . ?
C5 Fe1 C6 130.8(3) . . ?
C5 Fe1 C7 167.1(3) . . ?
C5 Fe1 C10 110.6(3) . . ?
C6 Fe1 Pd1 59.20(17) . . ?
C7 Fe1 Pd1 79.3(2) . . ?
C7 Fe1 C1 133.3(3) . . ?
C7 Fe1 C2 114.6(3) . . ?
C7 Fe1 C6 39.6(3) . . ?
C7 Fe1 C10 67.4(3) . . ?
C8 Fe1 Pd1 119.5(2) . . ?
C8 Fe1 C1 151.3(3) . . ?
C8 Fe1 C2 112.1(3) . . ?
C8 Fe1 C3 93.6(3) . . ?
C8 Fe1 C4 111.8(3) . . ?
C8 Fe1 C5 151.6(3) . . ?
C8 Fe1 C6 67.1(3) . . ?
C8 Fe1 C7 40.7(3) . . ?
C8 Fe1 C10 67.7(4) . . ?
C9 Fe1 Pd1 124.2(2) . . ?
C9 Fe1 C1 158.5(3) . . ?
C9 Fe1 C2 137.6(3) . . ?
C9 Fe1 C3 100.7(3) . . ?
C9 Fe1 C4 91.6(3) . . ?
C9 Fe1 C5 119.4(3) . . ?
C9 Fe1 C6 67.0(3) . . ?
C9 Fe1 C7 68.0(3) . . ?
C9 Fe1 C8 40.4(4) . . ?
C9 Fe1 C10 40.3(3) . . ?
C10 Fe1 Pd1 86.1(2) . . ?
C10 Fe1 C1 140.8(3) . . ?
C10 Fe1 C2 176.9(3) . . ?
C10 Fe1 C6 39.6(3) . . ?
C11 P1 Pd1 114.7(2) . . ?
C11 P1 C25 105.4(3) . . ?
C18 P1 Pd1 109.9(2) . . ?
C18 P1 C11 107.4(3) . . ?
C18 P1 C25 104.9(3) . . ?
C25 P1 Pd1 113.8(2) . . ?
C1 P2 Pd1 91.80(19) . . ?
C1 P2 C32 104.3(3) . . ?
C1 P2 C38 106.5(3) . . ?
C32 P2 Pd1 123.4(2) . . ?
C32 P2 C38 107.3(3) . . ?
C38 P2 Pd1 119.5(2) . . ?
C14 O1 C17 117.4(6) . . ?
C21 O2 C24 117.0(6) . . ?
C28 O3 C31 116.5(6) . . ?
C6 N1 Pd1 88.2(3) . . ?
C6 N1 C44 113.3(6) . . ?
C6 N1 C45 112.5(5) . . ?
C44 N1 Pd1 111.6(4) . . ?
C44 N1 C45 110.8(5) . . ?
C45 N1 Pd1 118.7(4) . . ?
P2 C1 Fe1 117.2(3) . . ?
C2 C1 Fe1 69.5(4) . . ?
C2 C1 P2 128.1(5) . . ?
C2 C1 C5 108.2(6) . . ?
C5 C1 Fe1 68.4(3) . . ?
C5 C1 P2 122.3(5) . . ?
Fe1 C2 H2 125.9 . . ?
C1 C2 Fe1 70.8(4) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 Fe1 68.7(4) . . ?
C3 C2 C1 107.7(6) . . ?
C3 C2 H2 126.2 . . ?
Fe1 C3 H3 124.9 . . ?
C2 C3 Fe1 71.3(4) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 108.9(6) . . ?
C4 C3 Fe1 69.8(4) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C4 H4 125.7 . . ?
C3 C4 Fe1 69.7(4) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(6) . . ?
C5 C4 Fe1 70.3(4) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 124.8 . . ?
C1 C5 Fe1 71.0(4) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.3(4) . . ?
C4 C5 C1 107.0(6) . . ?
C4 C5 H5 126.5 . . ?
Fe1 C6 Pd1 74.39(17) . . ?
N1 C6 Pd1 58.0(3) . . ?
N1 C6 Fe1 132.0(4) . . ?
N1 C6 C7 126.1(6) . . ?
N1 C6 C10 125.9(7) . . ?
C7 C6 Pd1 103.9(4) . . ?
C7 C6 Fe1 68.2(4) . . ?
C7 C6 C10 107.9(6) . . ?
C10 C6 Pd1 115.8(5) . . ?
C10 C6 Fe1 68.3(4) . . ?
Fe1 C7 H7 124.7 . . ?
C6 C7 Fe1 72.2(4) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(7) . . ?
C8 C7 Fe1 68.4(4) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 125.1 . . ?
C7 C8 Fe1 70.9(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.7(4) . . ?
C9 C8 C7 108.1(7) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 124.7 . . ?
C8 C9 Fe1 69.9(4) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.5(7) . . ?
C10 C9 Fe1 71.3(4) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 125.1 . . ?
C6 C10 Fe1 72.1(4) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 68.4(4) . . ?
C9 C10 C6 107.9(7) . . ?
C9 C10 H10 126.0 . . ?
C12 C11 P1 118.0(5) . . ?
C16 C11 P1 123.7(5) . . ?
C16 C11 C12 118.3(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
O1 C14 C13 115.2(6) . . ?
O1 C14 C15 124.6(7) . . ?
C15 C14 C13 120.2(6) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.2(7) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 120.3(5) . . ?
C23 C18 P1 121.2(5) . . ?
C23 C18 C19 118.5(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(7) . . ?
C21 C20 H20 119.7 . . ?
O2 C21 C20 115.5(6) . . ?
O2 C21 C22 125.5(6) . . ?
C22 C21 C20 119.0(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 122.3(6) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 121.6(5) . . ?
C26 C25 C30 117.6(6) . . ?
C30 C25 P1 120.6(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
O3 C28 C27 116.1(6) . . ?
O3 C28 C29 123.9(6) . . ?
C29 C28 C27 119.9(6) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C30 C29 H29 120.5 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.3(7) . . ?
C29 C30 H30 118.8 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 123.2(5) . . ?
C33 C32 C37 118.5(6) . . ?
C37 C32 P2 118.3(5) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(7) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(7) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(7) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 P2 121.7(5) . . ?
C39 C38 C43 120.0(6) . . ?
C43 C38 P2 118.3(5) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(7) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(7) . . ?
C43 C42 H42 120.5 . . ?
C38 C43 C42 119.5(7) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F6 B2 F6 112.4(11) 2_556 . ?
F6 B2 F5 108.2(3) 2_556 . ?
F6 B2 F5 111.3(5) . . ?
F6 B2 F5 108.2(3) . 2_556 ?
F6 B2 F5 111.3(5) 2_556 2_556 ?
F5 B2 F5 105.4(12) 2_556 . ?
F3 B1 F4 108.8(7) . . ?
F3 B1 F1 109.2(8) . . ?
F3 B1 F2 110.1(8) . . ?
F1 B1 F4 108.9(8) . . ?
F1 B1 F2 109.0(7) . . ?
F2 B1 F4 110.8(7) . . ?
F7 B3 F7 125(2) . 2_655 ?
F8 B3 F7 103.4(8) . . ?
F8 B3 F7 101.0(7) 2_655 . ?
F8 B3 F7 101.0(7) . 2_655 ?
F8 B3 F7 103.4(8) 2_655 2_655 ?
F8 B3 F8 125.7(19) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C11 C12 -51.0(5) . . . . ?
Pd1 P1 C11 C16 126.9(5) . . . . ?
Pd1 P1 C18 C19 176.2(5) . . . . ?
Pd1 P1 C18 C23 -0.5(6) . . . . ?
Pd1 P1 C25 C26 73.9(6) . . . . ?
Pd1 P1 C25 C30 -100.5(6) . . . . ?
Pd1 P2 C1 Fe1 -6.2(3) . . . . ?
Pd1 P2 C1 C2 -90.6(6) . . . . ?
Pd1 P2 C1 C5 74.3(5) . . . . ?
Pd1 P2 C32 C33 32.0(7) . . . . ?
Pd1 P2 C32 C37 -146.4(5) . . . . ?
Pd1 P2 C38 C39 -145.8(5) . . . . ?
Pd1 P2 C38 C43 33.9(6) . . . . ?
Pd1 N1 C6 Fe1 -8.2(6) . . . . ?
Pd1 N1 C6 C7 84.0(6) . . . . ?
Pd1 N1 C6 C10 -100.4(6) . . . . ?
Pd1 C6 C7 Fe1 -66.6(2) . . . . ?
Pd1 C6 C7 C8 -126.1(5) . . . . ?
Pd1 C6 C10 Fe1 59.1(4) . . . . ?
Pd1 C6 C10 C9 118.3(5) . . . . ?
Fe1 C1 C2 C3 59.0(5) . . . . ?
Fe1 C1 C5 C4 -60.2(4) . . . . ?
Fe1 C2 C3 C4 60.0(5) . . . . ?
Fe1 C3 C4 C5 60.0(5) . . . . ?
Fe1 C4 C5 C1 61.4(4) . . . . ?
Fe1 C6 C7 C8 -59.6(5) . . . . ?
Fe1 C6 C10 C9 59.2(5) . . . . ?
Fe1 C7 C8 C9 -60.0(5) . . . . ?
Fe1 C8 C9 C10 -61.2(5) . . . . ?
Fe1 C9 C10 C6 -61.6(4) . . . . ?
P1 C11 C12 C13 179.6(5) . . . . ?
P1 C11 C16 C15 -179.1(5) . . . . ?
P1 C18 C19 C20 -179.3(6) . . . . ?
P1 C18 C23 C22 178.6(5) . . . . ?
P1 C25 C26 C27 -174.6(5) . . . . ?
P1 C25 C30 C29 174.2(6) . . . . ?
P2 C1 C2 Fe1 109.1(5) . . . . ?
P2 C1 C2 C3 168.1(5) . . . . ?
P2 C1 C5 Fe1 -109.3(4) . . . . ?
P2 C1 C5 C4 -169.6(4) . . . . ?
P2 C32 C33 C34 -176.1(5) . . . . ?
P2 C32 C37 C36 177.3(6) . . . . ?
P2 C38 C39 C40 -179.6(6) . . . . ?
P2 C38 C43 C42 178.4(5) . . . . ?
O1 C14 C15 C16 179.4(7) . . . . ?
O2 C21 C22 C23 179.8(6) . . . . ?
O3 C28 C29 C30 -177.8(7) . . . . ?
N1 C6 C7 Fe1 -126.9(6) . . . . ?
N1 C6 C7 C8 173.5(6) . . . . ?
N1 C6 C10 Fe1 127.0(6) . . . . ?
N1 C6 C10 C9 -173.8(6) . . . . ?
C1 P2 C32 C33 133.9(6) . . . . ?
C1 P2 C32 C37 -44.5(6) . . . . ?
C1 P2 C38 C39 112.4(6) . . . . ?
C1 P2 C38 C43 -68.0(6) . . . . ?
C1 C2 C3 Fe1 -60.3(5) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C1 C5 Fe1 58.2(5) . . . . ?
C2 C1 C5 C4 -2.0(7) . . . . ?
C2 C3 C4 Fe1 -60.9(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 Fe1 -59.6(5) . . . . ?
C3 C4 C5 C1 1.8(7) . . . . ?
C5 C1 C2 Fe1 -57.6(4) . . . . ?
C5 C1 C2 C3 1.5(7) . . . . ?
C6 C7 C8 Fe1 62.0(5) . . . . ?
C6 C7 C8 C9 2.0(8) . . . . ?
C7 C6 C10 Fe1 -56.7(5) . . . . ?
C7 C6 C10 C9 2.5(7) . . . . ?
C7 C8 C9 Fe1 60.8(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 Fe1 60.3(5) . . . . ?
C8 C9 C10 C6 -1.3(8) . . . . ?
C10 C6 C7 Fe1 56.8(4) . . . . ?
C10 C6 C7 C8 -2.8(7) . . . . ?
C11 P1 C18 C19 -58.4(6) . . . . ?
C11 P1 C18 C23 125.0(5) . . . . ?
C11 P1 C25 C26 -52.7(6) . . . . ?
C11 P1 C25 C30 132.9(6) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
C12 C11 C16 C15 -1.2(10) . . . . ?
C12 C13 C14 O1 -179.0(6) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C13 C14 C15 C16 -0.3(11) . . . . ?
C14 C15 C16 C11 0.5(11) . . . . ?
C16 C11 C12 C13 1.5(10) . . . . ?
C17 O1 C14 C13 -176.6(7) . . . . ?
C17 O1 C14 C15 3.7(11) . . . . ?
C18 P1 C11 C12 -173.5(5) . . . . ?
C18 P1 C11 C16 4.4(7) . . . . ?
C18 P1 C25 C26 -165.9(6) . . . . ?
C18 P1 C25 C30 19.7(7) . . . . ?
C18 C19 C20 C21 2.1(11) . . . . ?
C19 C18 C23 C22 2.0(10) . . . . ?
C19 C20 C21 O2 179.4(7) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C21 C22 C23 C18 -0.6(10) . . . . ?
C23 C18 C19 C20 -2.6(10) . . . . ?
C24 O2 C21 C20 178.1(7) . . . . ?
C24 O2 C21 C22 -1.8(10) . . . . ?
C25 P1 C11 C12 75.0(6) . . . . ?
C25 P1 C11 C16 -107.1(6) . . . . ?
C25 P1 C18 C19 53.4(6) . . . . ?
C25 P1 C18 C23 -123.2(6) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C26 C27 C28 O3 177.4(6) . . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C27 C28 C29 C30 0.3(11) . . . . ?
C28 C29 C30 C25 0.4(11) . . . . ?
C30 C25 C26 C27 0.0(10) . . . . ?
C31 O3 C28 C27 -170.3(6) . . . . ?
C31 O3 C28 C29 7.8(10) . . . . ?
C32 P2 C1 Fe1 -131.4(3) . . . . ?
C32 P2 C1 C2 144.2(6) . . . . ?
C32 P2 C1 C5 -50.9(6) . . . . ?
C32 P2 C38 C39 1.1(7) . . . . ?
C32 P2 C38 C43 -179.2(5) . . . . ?
C32 C33 C34 C35 -1.3(11) . . . . ?
C33 C32 C37 C36 -1.2(10) . . . . ?
C33 C34 C35 C36 -0.9(12) . . . . ?
C34 C35 C36 C37 2.0(12) . . . . ?
C35 C36 C37 C32 -0.9(12) . . . . ?
C37 C32 C33 C34 2.3(10) . . . . ?
C38 P2 C1 Fe1 115.3(4) . . . . ?
C38 P2 C1 C2 30.9(6) . . . . ?
C38 P2 C1 C5 -164.1(5) . . . . ?
C38 P2 C32 C33 -113.3(6) . . . . ?
C38 P2 C32 C37 68.3(6) . . . . ?
C38 C39 C40 C41 -0.2(12) . . . . ?
C39 C38 C43 C42 -2.0(10) . . . . ?
C39 C40 C41 C42 1.0(13) . . . . ?
C40 C41 C42 C43 -2.2(12) . . . . ?
C41 C42 C43 C38 2.7(11) . . . . ?
C43 C38 C39 C40 0.7(11) . . . . ?
C44 N1 C6 Pd1 112.8(5) . . . . ?
C44 N1 C6 Fe1 104.6(6) . . . . ?
C44 N1 C6 C7 -163.2(6) . . . . ?
C44 N1 C6 C10 12.4(8) . . . . ?
C45 N1 C6 Pd1 -120.4(5) . . . . ?
C45 N1 C6 Fe1 -128.6(6) . . . . ?
C45 N1 C6 C7 -36.5(8) . . . . ?
C45 N1 C6 C10 139.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.330 0.250 142.2 22.0 ?
2 0.500 0.670 0.750 142.2 21.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 96.8
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 143.0
_STOE_evaluation_LANA_max_2theta_desired 143.0
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 19363
_STOE_evaluation_LANA_number_refls_outliers 4431
_STOE_evaluation_LANA_number_refls_total 23794
_STOE_evaluation_LANA_number_refls_unique 8433
_STOE_evaluation_LANA_number_refls_written 19363
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.8   28.2   43.6   59.0   74.4   89.8  105.2  120.6  136.0
#----------------------------------------------------------------------------
<Resolution>    5.90   2.94   2.02   1.54   1.27   1.09   0.97   0.89   0.84
N(total)          97    472   1541   3025   5091   5483   3432   3228   1425
<Redundancy>     1.6    1.7    2.3    2.6    3.3    2.9    2.0    1.9    1.4
Complet. [%%]    93.2   97.6   99.1   99.9  100.0  100.0   98.3   99.4   82.1
<I/sigma>      152.5   71.8   42.6   23.8   12.8    8.6    7.1    5.5    5.1
R(int)         0.055  0.059  0.042  0.046  0.051  0.059  0.098  0.121  0.176
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1333a
_STOE_measurement_max_exposure_per_frame '70.0 s'
_STOE_measurement_mean_exposure_per_frame '70.0 s'
_STOE_measurement_min_exposure_per_frame '70.0 s'
_STOE_measurement_total_exposure_time '17.7 h'
_STOE_measurement_total_frame_number 909
_STOE_measurement_total_run_number 15
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv1258
_database_code_depnum_ccdc_archive 'CCDC 2243459'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H39 Fe N P2 Pd, 2(F6 Sb)'
_chemical_formula_sum            'C41 H39 F12 Fe N P2 Pd Sb2'
_chemical_formula_weight         1241.42
_chemical_melting_point          ?
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.5097(15)
_cell_length_b                   14.7844(8)
_cell_length_c                   17.4496(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.706(7)
_cell_angle_gamma                90
_cell_volume                     4250.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18025
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -7 0.0440
-1 1 8 0.0200
1 7 1 0.0940
-1 0 0 0.0240
1 0 0 0.0200
-1 -5 0 0.0460

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1798
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29678
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.671
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
 307 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6181
_reflns_number_total             13195
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         13195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C41(H41)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.4087(5) 0.5899(5) 0.1690(4) 0.0191(16) Uani 1 1 d . . . . .
Fe1 Fe 0.47030(7) 0.51200(7) 0.25533(6) 0.0197(2) Uani 1 1 d . . . . .
P1 P 0.16603(13) 0.52247(13) 0.29070(12) 0.0218(4) Uani 1 1 d . . . . .
Pd1 Pd 0.30250(4) 0.50259(4) 0.27340(3) 0.01901(14) Uani 1 1 d . . . . .
N1 N 0.3469(4) 0.4309(4) 0.3742(4) 0.0221(14) Uani 1 1 d . . . . .
P2 P 0.30303(13) 0.57004(13) 0.15852(11) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.4494(5) 0.6460(5) 0.2276(4) 0.0200(16) Uani 1 1 d . . . . .
H2 H 0.4245 0.6878 0.2602 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5330(5) 0.6269(5) 0.2272(5) 0.0264(18) Uani 1 1 d . . . . .
H3 H 0.5747 0.6560 0.2582 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5451(5) 0.5567(5) 0.1728(4) 0.0232(17) Uani 1 1 d . . . . .
H4 H 0.5957 0.5305 0.1625 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4687(5) 0.5331(5) 0.1368(5) 0.0264(19) Uani 1 1 d . . . . .
H5 H 0.4589 0.4880 0.0985 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4242(5) 0.4352(5) 0.3474(5) 0.0245(18) Uani 1 1 d . . . . .
C7 C 0.4550(5) 0.3781(5) 0.2883(5) 0.0261(18) Uani 1 1 d . . . . .
H7 H 0.4248 0.3345 0.2584 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5382(5) 0.3989(5) 0.2830(5) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.5741 0.3701 0.2502 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5586(6) 0.4696(6) 0.3349(5) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.6107 0.4967 0.3424 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4889(5) 0.4940(5) 0.3743(4) 0.0223(17) Uani 1 1 d . . . . .
H10 H 0.4858 0.5406 0.4115 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3380(5) 0.4800(5) 0.4481(4) 0.0254(18) Uani 1 1 d . . . . .
H11A H 0.3546 0.5432 0.4425 0.038 Uiso 1 1 calc R U . . .
H11B H 0.3723 0.4512 0.4890 0.038 Uiso 1 1 calc R U . . .
H11C H 0.2812 0.4778 0.4611 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3158(6) 0.3374(5) 0.3808(5) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.2627 0.3388 0.4030 0.050 Uiso 1 1 calc R U . . .
H12B H 0.3538 0.3018 0.4140 0.050 Uiso 1 1 calc R U . . .
H12C H 0.3101 0.3096 0.3297 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2865(5) 0.4939(5) 0.0782(5) 0.0253(17) Uani 1 1 d . . . . .
C14 C 0.2901(5) 0.4019(5) 0.0901(5) 0.0282(19) Uani 1 1 d . . . . .
H14 H 0.3015 0.3793 0.1406 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2771(6) 0.3413(5) 0.0290(5) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.2806 0.2780 0.0378 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2592(6) 0.3744(5) -0.0446(5) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.2483 0.3343 -0.0865 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2573(5) 0.4677(6) -0.0558(5) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.2460 0.4911 -0.1061 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2718(5) 0.5267(5) 0.0047(4) 0.0273(19) Uani 1 1 d . . . . .
H18 H 0.2715 0.5901 -0.0043 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2476(5) 0.6739(5) 0.1358(4) 0.0232(17) Uani 1 1 d . . . . .
C20 C 0.1712(6) 0.6680(6) 0.0997(5) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.1492 0.6109 0.0845 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1255(6) 0.7483(6) 0.0856(6) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.0734 0.7452 0.0594 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1562(6) 0.8297(6) 0.1095(7) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.1244 0.8829 0.1026 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2324(7) 0.8344(6) 0.1430(7) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.2540 0.8918 0.1580 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2803(6) 0.7571(6) 0.1562(6) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.3341 0.7618 0.1787 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1512(5) 0.6362(5) 0.3234(5) 0.0270(18) Uani 1 1 d . . . . .
C26 C 0.0736(6) 0.6718(6) 0.3371(6) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.0273 0.6337 0.3317 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0645(6) 0.7589(6) 0.3579(7) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.0122 0.7821 0.3664 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1327(7) 0.8145(7) 0.3667(8) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.1262 0.8762 0.3804 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2074(7) 0.7828(6) 0.3562(7) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.2533 0.8211 0.3651 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2175(6) 0.6950(6) 0.3327(6) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.2702 0.6740 0.3226 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1245(5) 0.4507(5) 0.3628(5) 0.0264(18) Uani 1 1 d . . . . .
C32 C 0.1063(5) 0.3597(6) 0.3437(5) 0.0305(19) Uani 1 1 d . . . . .
H32 H 0.1106 0.3382 0.2928 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0821(6) 0.3024(7) 0.4007(6) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.0717 0.2405 0.3895 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0880(6) 0.4223(7) 0.4917(5) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.0810 0.4430 0.5424 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1137(5) 0.4814(6) 0.4359(5) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.1238 0.5430 0.4485 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0988(5) 0.5043(5) 0.2066(5) 0.0288(19) Uani 1 1 d . . . . .
C37 C 0.1088(6) 0.4418(6) 0.1527(5) 0.032(2) Uani 1 1 d . . . . .
H37 H 0.1521 0.3994 0.1531 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0418(8) 0.4489(8) 0.0920(6) 0.059(4) Uani 1 1 d . . . . .
H38 H 0.0359 0.4135 0.0466 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0104(6) 0.5157(8) 0.1131(5) 0.048(3) Uani 1 1 d . . . . .
H39 H -0.0589 0.5340 0.0851 0.058 Uiso 1 1 calc R U . . .
C40 C 0.0225(6) 0.5543(7) 0.1872(5) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.0334 0.6198 0.1818 0.048 Uiso 1 1 calc R U . . .
H40B H -0.0163 0.5458 0.2275 0.048 Uiso 1 1 calc R U . . .
C41 C 0.0730(6) 0.3341(7) 0.4722(5) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.0557 0.2937 0.5102 0.048 Uiso 1 1 calc R U . . .
Sb2 Sb 0.79363(4) 0.63224(4) 0.30369(3) 0.02514(14) Uani 1 1 d . . . . .
F7 F 0.7253(3) 0.5468(3) 0.2528(3) 0.0367(12) Uani 1 1 d . . . . .
F8 F 0.8615(3) 0.7186(3) 0.3540(3) 0.0407(13) Uani 1 1 d . . . . .
F9 F 0.7142(3) 0.7221(3) 0.2828(3) 0.0416(13) Uani 1 1 d . . . . .
F10 F 0.8743(3) 0.5444(3) 0.3233(3) 0.0366(12) Uani 1 1 d . . . . .
F11 F 0.8378(3) 0.6580(4) 0.2102(3) 0.0464(14) Uani 1 1 d . . . . .
F12 F 0.7475(3) 0.6041(4) 0.3954(3) 0.0416(13) Uani 1 1 d . . . . .
Sb1 Sb 0.46545(4) 0.77473(4) 0.45120(3) 0.02663(15) Uani 1 1 d . . . . .
F1 F 0.4054(3) 0.8657(3) 0.3961(3) 0.0493(15) Uani 1 1 d . . . . .
F2 F 0.5232(4) 0.6802(4) 0.5000(3) 0.0537(16) Uani 1 1 d . . . . .
F3 F 0.3969(3) 0.6890(3) 0.4013(3) 0.0377(13) Uani 1 1 d . . . . .
F4 F 0.5336(4) 0.8616(4) 0.4973(3) 0.0507(15) Uani 1 1 d . . . . .
F5 F 0.3939(4) 0.7821(4) 0.5295(3) 0.0507(15) Uani 1 1 d . . . . .
F6 F 0.5336(3) 0.7677(4) 0.3691(3) 0.0431(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Fe1 2.105(7) . ?
C1 P2 1.766(8) . ?
C1 C2 1.449(10) . ?
C1 C5 1.441(11) . ?
Fe1 Pd1 2.8118(13) . ?
Fe1 C2 2.063(7) . ?
Fe1 C3 2.065(8) . ?
Fe1 C4 2.065(8) . ?
Fe1 C5 2.089(8) . ?
Fe1 C6 2.146(8) . ?
Fe1 C7 2.082(7) . ?
Fe1 C8 2.054(7) . ?
Fe1 C9 2.046(8) . ?
Fe1 C10 2.095(7) . ?
P1 Pd1 2.311(2) . ?
P1 C25 1.798(8) . ?
P1 C31 1.814(8) . ?
P1 C36 1.801(9) . ?
Pd1 N1 2.143(6) . ?
Pd1 P2 2.240(2) . ?
Pd1 C6 2.523(8) . ?
N1 C6 1.389(10) . ?
N1 C11 1.494(9) . ?
N1 C12 1.483(10) . ?
P2 C13 1.804(8) . ?
P2 C19 1.818(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.450(11) . ?
C6 C10 1.432(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.425(11) . ?
C10 H10 0.9500 . ?
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 C14 1.376(11) . ?
C13 C18 1.378(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(12) . ?
C19 C24 1.380(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.419(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(12) . ?
C25 C30 1.399(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.342(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.414(11) . ?
C31 C35 1.377(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(12) . ?
C33 H33 0.9500 . ?
C33 C41 1.349(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(12) . ?
C34 C41 1.366(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.337(11) . ?
C36 C40 1.482(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.485(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.484(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41 0.9500 . ?
Sb2 F7 1.878(5) . ?
Sb2 F8 1.879(5) . ?
Sb2 F9 1.886(5) . ?
Sb2 F10 1.876(5) . ?
Sb2 F11 1.869(5) . ?
Sb2 F12 1.863(5) . ?
Sb1 F1 1.895(5) . ?
Sb1 F2 1.866(5) . ?
Sb1 F3 1.876(5) . ?
Sb1 F4 1.856(5) . ?
Sb1 F5 1.867(5) . ?
Sb1 F6 1.882(5) . ?

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
P2 C1 Fe1 114.3(4) . . ?
C2 C1 Fe1 68.1(4) . . ?
C2 C1 P2 125.4(6) . . ?
C5 C1 Fe1 69.3(4) . . ?
C5 C1 P2 124.2(6) . . ?
C5 C1 C2 108.0(7) . . ?
C1 Fe1 Pd1 70.9(2) . . ?
C1 Fe1 C6 130.3(3) . . ?
C2 Fe1 C1 40.7(3) . . ?
C2 Fe1 Pd1 85.6(2) . . ?
C2 Fe1 C3 39.9(3) . . ?
C2 Fe1 C4 68.1(3) . . ?
C2 Fe1 C5 68.5(3) . . ?
C2 Fe1 C6 128.4(3) . . ?
C2 Fe1 C7 163.1(3) . . ?
C2 Fe1 C10 111.4(3) . . ?
C3 Fe1 C1 66.9(3) . . ?
C3 Fe1 Pd1 125.5(2) . . ?
C3 Fe1 C4 40.5(3) . . ?
C3 Fe1 C5 67.5(3) . . ?
C3 Fe1 C6 145.1(3) . . ?
C3 Fe1 C7 156.9(3) . . ?
C3 Fe1 C10 107.2(3) . . ?
C4 Fe1 C1 67.0(3) . . ?
C4 Fe1 Pd1 137.0(2) . . ?
C4 Fe1 C5 39.8(3) . . ?
C4 Fe1 C6 161.4(3) . . ?
C4 Fe1 C7 125.9(3) . . ?
C4 Fe1 C10 132.5(3) . . ?
C5 Fe1 C1 40.2(3) . . ?
C5 Fe1 Pd1 99.7(2) . . ?
C5 Fe1 C6 146.8(3) . . ?
C5 Fe1 C10 172.2(3) . . ?
C6 Fe1 Pd1 59.4(2) . . ?
C7 Fe1 C1 131.0(3) . . ?
C7 Fe1 Pd1 77.5(2) . . ?
C7 Fe1 C5 114.9(3) . . ?
C7 Fe1 C6 40.1(3) . . ?
C7 Fe1 C10 67.5(3) . . ?
C8 Fe1 C1 147.7(3) . . ?
C8 Fe1 Pd1 117.4(3) . . ?
C8 Fe1 C2 156.6(3) . . ?
C8 Fe1 C3 116.8(3) . . ?
C8 Fe1 C4 94.8(3) . . ?
C8 Fe1 C5 109.0(3) . . ?
C8 Fe1 C6 66.9(3) . . ?
C8 Fe1 C7 40.0(3) . . ?
C8 Fe1 C10 67.7(3) . . ?
C9 Fe1 C1 160.7(3) . . ?
C9 Fe1 Pd1 124.9(3) . . ?
C9 Fe1 C2 123.7(3) . . ?
C9 Fe1 C3 93.8(3) . . ?
C9 Fe1 C4 98.0(3) . . ?
C9 Fe1 C5 132.9(3) . . ?
C9 Fe1 C6 66.5(3) . . ?
C9 Fe1 C7 67.3(3) . . ?
C9 Fe1 C8 40.2(3) . . ?
C9 Fe1 C10 40.2(3) . . ?
C10 Fe1 C1 144.2(3) . . ?
C10 Fe1 Pd1 88.0(2) . . ?
C10 Fe1 C6 39.4(3) . . ?
C25 P1 Pd1 108.3(3) . . ?
C25 P1 C31 105.2(4) . . ?
C25 P1 C36 108.0(4) . . ?
C31 P1 Pd1 115.6(3) . . ?
C36 P1 Pd1 115.4(3) . . ?
C36 P1 C31 103.7(4) . . ?
P1 Pd1 Fe1 169.80(6) . . ?
P1 Pd1 C6 137.27(19) . . ?
N1 Pd1 Fe1 80.15(18) . . ?
N1 Pd1 P1 103.93(19) . . ?
N1 Pd1 P2 159.14(19) . . ?
N1 Pd1 C6 33.4(2) . . ?
P2 Pd1 Fe1 79.44(6) . . ?
P2 Pd1 P1 96.92(8) . . ?
P2 Pd1 C6 125.80(19) . . ?
C6 Pd1 Fe1 47.06(18) . . ?
C6 N1 Pd1 88.5(4) . . ?
C6 N1 C11 114.4(6) . . ?
C6 N1 C12 113.5(6) . . ?
C11 N1 Pd1 114.8(5) . . ?
C12 N1 Pd1 115.0(5) . . ?
C12 N1 C11 109.4(6) . . ?
C1 P2 Pd1 92.4(2) . . ?
C1 P2 C13 106.4(4) . . ?
C1 P2 C19 111.2(4) . . ?
C13 P2 Pd1 114.1(3) . . ?
C13 P2 C19 108.0(4) . . ?
C19 P2 Pd1 122.7(3) . . ?
C1 C2 Fe1 71.2(4) . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 123.8 . . ?
C3 C2 C1 107.0(7) . . ?
C3 C2 Fe1 70.1(4) . . ?
C3 C2 H2 126.5 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 70.0(4) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.1(7) . . ?
C4 C3 Fe1 69.8(4) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 125.1 . . ?
C3 C4 Fe1 69.7(4) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 71.0(5) . . ?
C5 C4 C3 108.4(7) . . ?
C5 C4 H4 125.8 . . ?
C1 C5 Fe1 70.5(4) . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 125.6 . . ?
C4 C5 C1 107.4(7) . . ?
C4 C5 Fe1 69.2(5) . . ?
C4 C5 H5 126.3 . . ?
Fe1 C6 Pd1 73.6(2) . . ?
N1 C6 Fe1 130.8(6) . . ?
N1 C6 Pd1 58.1(4) . . ?
N1 C6 C7 125.8(7) . . ?
N1 C6 C10 126.8(7) . . ?
C7 C6 Fe1 67.6(4) . . ?
C7 C6 Pd1 99.8(5) . . ?
C10 C6 Fe1 68.4(4) . . ?
C10 C6 Pd1 118.7(5) . . ?
C10 C6 C7 107.4(7) . . ?
Fe1 C7 H7 124.2 . . ?
C6 C7 Fe1 72.4(4) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 Fe1 68.9(4) . . ?
C8 C7 C6 107.8(7) . . ?
C8 C7 H7 126.1 . . ?
Fe1 C8 H8 125.0 . . ?
C7 C8 Fe1 71.0(4) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.6(4) . . ?
C9 C8 C7 108.2(7) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 124.3 . . ?
C8 C9 Fe1 70.2(5) . . ?
C8 C9 H9 125.3 . . ?
C8 C9 C10 109.3(8) . . ?
C10 C9 Fe1 71.8(4) . . ?
C10 C9 H9 125.3 . . ?
Fe1 C10 H10 125.0 . . ?
C6 C10 Fe1 72.2(4) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 Fe1 68.0(4) . . ?
C9 C10 C6 107.2(7) . . ?
C9 C10 H10 126.4 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 119.8(6) . . ?
C14 C13 C18 119.4(8) . . ?
C18 C13 P2 120.8(6) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(8) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 120.1(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P2 118.7(6) . . ?
C20 C19 C24 120.4(8) . . ?
C24 C19 P2 120.9(7) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(10) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(9) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 118.6(9) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 P1 122.9(7) . . ?
C30 C25 P1 119.7(6) . . ?
C30 C25 C26 117.3(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(9) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(9) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(9) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P1 118.5(6) . . ?
C35 C31 P1 121.9(7) . . ?
C35 C31 C32 119.5(8) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(8) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.8 . . ?
C41 C33 C32 120.4(9) . . ?
C41 C33 H33 119.8 . . ?
C35 C34 H34 120.6 . . ?
C41 C34 H34 120.6 . . ?
C41 C34 C35 118.9(9) . . ?
C31 C35 C34 120.3(9) . . ?
C31 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P1 125.4(7) . . ?
C37 C36 C40 109.0(8) . . ?
C40 C36 P1 125.6(7) . . ?
C36 C37 H37 125.3 . . ?
C36 C37 C38 109.5(9) . . ?
C38 C37 H37 125.3 . . ?
C37 C38 H38 125.9 . . ?
C39 C38 C37 108.1(9) . . ?
C39 C38 H38 125.9 . . ?
C38 C39 H39 126.0 . . ?
C38 C39 C40 108.0(9) . . ?
C40 C39 H39 126.0 . . ?
C36 C40 C39 105.4(8) . . ?
C36 C40 H40A 110.7 . . ?
C36 C40 H40B 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C33 C41 C34 122.2(9) . . ?
C33 C41 H41 118.9 . . ?
C34 C41 H41 118.9 . . ?
F7 Sb2 F8 179.4(2) . . ?
F7 Sb2 F9 89.6(2) . . ?
F8 Sb2 F9 89.9(2) . . ?
F10 Sb2 F7 91.1(2) . . ?
F10 Sb2 F8 89.4(2) . . ?
F10 Sb2 F9 178.7(2) . . ?
F11 Sb2 F7 88.9(2) . . ?
F11 Sb2 F8 90.8(2) . . ?
F11 Sb2 F9 89.6(2) . . ?
F11 Sb2 F10 89.3(2) . . ?
F12 Sb2 F7 89.4(2) . . ?
F12 Sb2 F8 90.9(2) . . ?
F12 Sb2 F9 90.3(2) . . ?
F12 Sb2 F10 90.8(2) . . ?
F12 Sb2 F11 178.3(2) . . ?
F2 Sb1 F1 176.2(3) . . ?
F2 Sb1 F3 88.9(2) . . ?
F2 Sb1 F5 92.2(3) . . ?
F2 Sb1 F6 89.6(3) . . ?
F3 Sb1 F1 87.9(2) . . ?
F3 Sb1 F6 89.0(2) . . ?
F4 Sb1 F1 90.7(3) . . ?
F4 Sb1 F2 92.5(3) . . ?
F4 Sb1 F3 178.0(2) . . ?
F4 Sb1 F5 92.1(2) . . ?
F4 Sb1 F6 89.6(2) . . ?
F5 Sb1 F1 89.7(3) . . ?
F5 Sb1 F3 89.3(2) . . ?
F5 Sb1 F6 177.5(3) . . ?
F6 Sb1 F1 88.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P2 C13 C14 88.4(8) . . . . ?
C1 P2 C13 C18 -90.5(8) . . . . ?
C1 P2 C19 C20 157.3(7) . . . . ?
C1 P2 C19 C24 -24.5(9) . . . . ?
C1 C2 C3 Fe1 -62.1(5) . . . . ?
C1 C2 C3 C4 -3.1(8) . . . . ?
Fe1 C1 P2 Pd1 16.8(3) . . . . ?
Fe1 C1 P2 C13 -99.2(4) . . . . ?
Fe1 C1 P2 C19 143.4(4) . . . . ?
Fe1 C1 C2 C3 61.3(5) . . . . ?
Fe1 C1 C5 C4 -59.6(5) . . . . ?
Fe1 C2 C3 C4 59.0(5) . . . . ?
Fe1 C3 C4 C5 60.8(5) . . . . ?
Fe1 C4 C5 C1 60.4(5) . . . . ?
Fe1 C6 C7 C8 60.1(5) . . . . ?
Fe1 C6 C10 C9 -59.2(5) . . . . ?
Fe1 C7 C8 C9 59.9(5) . . . . ?
Fe1 C8 C9 C10 61.4(5) . . . . ?
Fe1 C9 C10 C6 61.9(5) . . . . ?
P1 C25 C26 C27 -176.6(8) . . . . ?
P1 C25 C30 C29 178.8(8) . . . . ?
P1 C31 C32 C33 173.8(7) . . . . ?
P1 C31 C35 C34 -174.6(7) . . . . ?
P1 C36 C37 C38 -179.0(6) . . . . ?
P1 C36 C40 C39 179.6(6) . . . . ?
Pd1 P1 C25 C26 177.8(7) . . . . ?
Pd1 P1 C25 C30 0.9(8) . . . . ?
Pd1 P1 C31 C32 -78.1(7) . . . . ?
Pd1 P1 C31 C35 99.0(7) . . . . ?
Pd1 P1 C36 C37 36.2(8) . . . . ?
Pd1 P1 C36 C40 -145.5(7) . . . . ?
Pd1 N1 C6 Fe1 11.8(7) . . . . ?
Pd1 N1 C6 C7 -78.3(8) . . . . ?
Pd1 N1 C6 C10 103.9(8) . . . . ?
Pd1 P2 C13 C14 -12.0(8) . . . . ?
Pd1 P2 C13 C18 169.1(6) . . . . ?
Pd1 P2 C19 C20 -95.1(7) . . . . ?
Pd1 P2 C19 C24 83.1(8) . . . . ?
Pd1 C6 C7 Fe1 67.5(3) . . . . ?
Pd1 C6 C7 C8 127.6(5) . . . . ?
Pd1 C6 C10 Fe1 -55.7(4) . . . . ?
Pd1 C6 C10 C9 -114.9(6) . . . . ?
N1 C6 C7 Fe1 125.1(8) . . . . ?
N1 C6 C7 C8 -174.8(7) . . . . ?
N1 C6 C10 Fe1 -125.6(8) . . . . ?
N1 C6 C10 C9 175.2(7) . . . . ?
P2 C1 C2 Fe1 105.0(5) . . . . ?
P2 C1 C2 C3 166.3(6) . . . . ?
P2 C1 C5 Fe1 -106.0(6) . . . . ?
P2 C1 C5 C4 -165.6(6) . . . . ?
P2 C13 C14 C15 179.6(7) . . . . ?
P2 C13 C18 C17 -178.4(7) . . . . ?
P2 C19 C20 C21 176.5(7) . . . . ?
P2 C19 C24 C23 -174.8(8) . . . . ?
C2 C1 P2 Pd1 -62.8(6) . . . . ?
C2 C1 P2 C13 -178.8(6) . . . . ?
C2 C1 P2 C19 63.8(7) . . . . ?
C2 C1 C5 Fe1 57.2(5) . . . . ?
C2 C1 C5 C4 -2.4(8) . . . . ?
C2 C3 C4 Fe1 -59.1(5) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C1 0.5(9) . . . . ?
C3 C4 C5 Fe1 -60.0(5) . . . . ?
C5 C1 P2 Pd1 97.5(6) . . . . ?
C5 C1 P2 C13 -18.5(7) . . . . ?
C5 C1 P2 C19 -135.9(6) . . . . ?
C5 C1 C2 Fe1 -58.0(5) . . . . ?
C5 C1 C2 C3 3.4(8) . . . . ?
C6 C7 C8 Fe1 -62.3(5) . . . . ?
C6 C7 C8 C9 -2.4(8) . . . . ?
C7 C6 C10 Fe1 56.3(5) . . . . ?
C7 C6 C10 C9 -2.9(8) . . . . ?
C7 C8 C9 Fe1 -60.9(5) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C8 C9 C10 Fe1 -60.4(5) . . . . ?
C8 C9 C10 C6 1.5(9) . . . . ?
C10 C6 C7 Fe1 -56.8(5) . . . . ?
C10 C6 C7 C8 3.3(9) . . . . ?
C11 N1 C6 Fe1 -104.9(8) . . . . ?
C11 N1 C6 Pd1 -116.7(6) . . . . ?
C11 N1 C6 C7 164.9(7) . . . . ?
C11 N1 C6 C10 -12.8(11) . . . . ?
C12 N1 C6 Fe1 128.5(7) . . . . ?
C12 N1 C6 Pd1 116.7(6) . . . . ?
C12 N1 C6 C7 38.4(11) . . . . ?
C12 N1 C6 C10 -139.4(8) . . . . ?
C13 P2 C19 C20 40.8(8) . . . . ?
C13 P2 C19 C24 -141.0(8) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C14 C13 C18 C17 2.6(14) . . . . ?
C14 C15 C16 C17 2.2(14) . . . . ?
C15 C16 C17 C18 -1.0(14) . . . . ?
C16 C17 C18 C13 -1.5(14) . . . . ?
C18 C13 C14 C15 -1.4(14) . . . . ?
C19 P2 C13 C14 -152.1(7) . . . . ?
C19 P2 C13 C18 29.0(8) . . . . ?
C19 C20 C21 C22 -1.8(14) . . . . ?
C20 C19 C24 C23 3.3(15) . . . . ?
C20 C21 C22 C23 3.6(17) . . . . ?
C21 C22 C23 C24 -1.9(18) . . . . ?
C22 C23 C24 C19 -1.5(17) . . . . ?
C24 C19 C20 C21 -1.7(14) . . . . ?
C25 P1 C31 C32 162.5(7) . . . . ?
C25 P1 C31 C35 -20.4(9) . . . . ?
C25 P1 C36 C37 157.6(7) . . . . ?
C25 P1 C36 C40 -24.2(9) . . . . ?
C25 C26 C27 C28 -0.7(17) . . . . ?
C26 C25 C30 C29 1.7(14) . . . . ?
C26 C27 C28 C29 -1.1(19) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C25 -3.5(17) . . . . ?
C30 C25 C26 C27 0.4(14) . . . . ?
C31 P1 C25 C26 -58.1(8) . . . . ?
C31 P1 C25 C30 125.0(7) . . . . ?
C31 P1 C36 C37 -91.2(8) . . . . ?
C31 P1 C36 C40 87.1(8) . . . . ?
C31 C32 C33 C41 2.6(14) . . . . ?
C32 C31 C35 C34 2.5(14) . . . . ?
C32 C33 C41 C34 -0.8(16) . . . . ?
C35 C31 C32 C33 -3.4(13) . . . . ?
C35 C34 C41 C33 -0.2(16) . . . . ?
C36 P1 C25 C26 52.2(9) . . . . ?
C36 P1 C25 C30 -124.7(7) . . . . ?
C36 P1 C31 C32 49.2(8) . . . . ?
C36 P1 C31 C35 -133.6(8) . . . . ?
C36 C37 C38 C39 -2.2(11) . . . . ?
C37 C36 C40 C39 -1.9(10) . . . . ?
C37 C38 C39 C40 0.9(11) . . . . ?
C38 C39 C40 C36 0.5(10) . . . . ?
C40 C36 C37 C38 2.5(10) . . . . ?
C41 C34 C35 C31 -0.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   1.0
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 84.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 65.4
_STOE_evaluation_LANA_max_2theta_desired 65.4
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 29687
_STOE_evaluation_LANA_number_refls_outliers 4964
_STOE_evaluation_LANA_number_refls_total 34651
_STOE_evaluation_LANA_number_refls_unique 13201
_STOE_evaluation_LANA_number_refls_written 29687
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.9   13.9   20.9   27.9   34.9   41.9   48.9   55.9   62.9
#----------------------------------------------------------------------------
<Resolution>    4.89   2.85   1.92   1.45   1.18   0.99   0.86   0.76   0.70
N(total)         358   1403   2418   2696   4850   6227   7325   7632   1742
<Redundancy>     3.8    4.1    3.2    2.2    2.6    2.4    2.2    2.0    1.3
Complet. [%%]   100.0  100.0   99.5   97.2   99.5   99.9   99.6   96.4   36.7
<I/sigma>       68.2   23.5   19.7   14.6    6.7    3.9    2.0    1.0    0.6
R(int)         0.029  0.031  0.033  0.046  0.080  0.123  0.210  0.351  0.480
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1258
_STOE_measurement_max_exposure_per_frame '300.0 s'
_STOE_measurement_mean_exposure_per_frame '300.0 s'
_STOE_measurement_min_exposure_per_frame '300.0 s'
_STOE_measurement_total_exposure_time '25.6 h'
_STOE_measurement_total_frame_number 307
_STOE_measurement_total_run_number 6
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_sv1331
_database_code_depnum_ccdc_archive 'CCDC 2243461'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-04-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 Fe2 N2 P2 Pd, 3(B F4)'
_chemical_formula_sum            'C48 H48 B2 F8 Fe2 N2 P2 Pd'
_chemical_formula_weight         1106.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   30.8242(14)
_cell_length_b                   13.9370(4)
_cell_length_c                   25.8720(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.787(3)
_cell_angle_gamma                90
_cell_volume                     10838.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18585
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.63
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    7.951
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.1323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -6 0.0280
-1 0 6 0.0150
6 0 -1 0.0140
-6 0 1 0.0140
-4 -6 0 0.1110
3 4 1 0.1370

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22334
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.375
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
 867 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7269
_reflns_number_total             10214
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+8.4761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C38(H38), C9(H9), C36(H36), C8(H8), C37(H37), C7(H7),
 C10(H10), C21(H21), C30(H30), C2(H2), C34(H34), C28(H28), C27(H27), C32(H32),
 C44(H44), C39(H39), C33(H33), C16(H16), C31(H31), C18(H18), C41(H41), C20(H20),
  C12(H12), C42(H42), C24(H24), C4(H4), C19(H19), C26(H26), C43(H43), C3(H3),
 C14(H14), C13(H13), C15(H15), C25(H25)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35069(2) 0.46703(3) 0.53187(2) 0.03886(14) Uani 1 1 d . . . . .
Fe1 Fe 0.36370(3) 0.37702(7) 0.43893(3) 0.0432(2) Uani 1 1 d . . . . .
Fe2 Fe 0.26613(3) 0.54178(7) 0.69095(3) 0.0456(2) Uani 1 1 d . . . . .
P2 P 0.42453(5) 0.47643(11) 0.54489(5) 0.0404(3) Uani 1 1 d . . . . .
P1 P 0.34254(5) 0.54859(11) 0.60652(5) 0.0404(3) Uani 1 1 d . . . . .
F1 F 0.18896(13) 0.4086(3) 0.37572(14) 0.0616(10) Uani 1 1 d . . . . .
F4 F 0.14179(13) 0.3753(3) 0.42982(13) 0.0589(9) Uani 1 1 d . . . . .
F2 F 0.18013(16) 0.2551(3) 0.40197(14) 0.0720(12) Uani 1 1 d . . . . .
F3 F 0.12492(13) 0.3278(3) 0.34286(14) 0.0685(11) Uani 1 1 d . . . . .
F8 F 0.10335(17) 0.2496(3) 0.71111(17) 0.0834(13) Uani 1 1 d . . . . .
N1 N 0.28324(17) 0.4436(4) 0.49113(17) 0.0462(11) Uani 1 1 d . . . . .
C1 C 0.4235(2) 0.4440(5) 0.4787(2) 0.0460(14) Uani 1 1 d . . . . .
F5 F 0.1285(2) 0.3580(4) 0.66106(18) 0.1064(19) Uani 1 1 d . . . . .
F6 F 0.1615(2) 0.3469(4) 0.7449(2) 0.116(2) Uani 1 1 d . . . . .
C29 C 0.4515(2) 0.5908(4) 0.5603(2) 0.0470(14) Uani 1 1 d . . . . .
C22 C 0.3495(2) 0.7106(5) 0.5467(2) 0.0502(15) Uani 1 1 d . . . . .
H22 H 0.3526 0.6662 0.5199 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4017(2) 0.4944(6) 0.4303(2) 0.0557(16) Uani 1 1 d . . . . .
H5 H 0.3908 0.5584 0.4282 0.067 Uiso 1 1 calc R U . . .
N2 N 0.19361(18) 0.6508(4) 0.73528(19) 0.0527(13) Uani 1 1 d . . . . .
C38 C 0.2329(2) 0.4343(5) 0.6451(2) 0.0518(15) Uani 1 1 d . . . . .
H38 H 0.2168 0.3842 0.6572 0.062 Uiso 1 1 calc R U . . .
C9 C 0.31509(19) 0.3156(5) 0.3819(2) 0.0497(15) Uani 1 1 d . . . . .
H9 H 0.3172 0.3058 0.3462 0.060 Uiso 1 1 calc R U . . .
C35 C 0.29039(19) 0.5226(4) 0.6236(2) 0.0436(13) Uani 1 1 d . . . . .
C36 C 0.25113(19) 0.5796(5) 0.6119(2) 0.0477(14) Uani 1 1 d . . . . .
H36 H 0.2487 0.6430 0.5980 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3294(2) 0.2489(5) 0.4242(2) 0.0489(14) Uani 1 1 d . . . . .
H8 H 0.3424 0.1878 0.4217 0.059 Uiso 1 1 calc R U . . .
C37 C 0.2157(2) 0.5236(5) 0.6249(2) 0.0516(15) Uani 1 1 d . . . . .
H37 H 0.1857 0.5436 0.6206 0.062 Uiso 1 1 calc R U . . .
C23 C 0.45821(19) 0.3843(4) 0.58331(19) 0.0421(13) Uani 1 1 d . . . . .
C7 C 0.3205(2) 0.2911(4) 0.4703(2) 0.0460(14) Uani 1 1 d . . . . .
H7 H 0.3269 0.2638 0.5048 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2975(2) 0.3974(5) 0.4009(2) 0.0483(14) Uani 1 1 d . . . . .
H10 H 0.2860 0.4526 0.3810 0.058 Uiso 1 1 calc R U . . .
C17 C 0.34334(18) 0.6770(4) 0.5957(2) 0.0435(13) Uani 1 1 d . . . . .
C6 C 0.30013(18) 0.3822(5) 0.4560(2) 0.0451(14) Uani 1 1 d . . . . .
C21 C 0.3511(2) 0.8069(5) 0.5376(2) 0.0535(15) Uani 1 1 d . . . . .
H21 H 0.3550 0.8288 0.5042 0.064 Uiso 1 1 calc R U . . .
F7 F 0.0947(2) 0.4086(5) 0.7226(4) 0.150(3) Uani 1 1 d . . . . .
C30 C 0.4688(2) 0.6150(5) 0.6136(3) 0.0549(16) Uani 1 1 d . . . . .
H30 H 0.4697 0.5678 0.6403 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4317(2) 0.3479(6) 0.4623(2) 0.0592(18) Uani 1 1 d . . . . .
H2 H 0.4444 0.2966 0.4848 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4507(2) 0.6605(5) 0.5213(3) 0.0561(16) Uani 1 1 d . . . . .
H34 H 0.4393 0.6456 0.4849 0.067 Uiso 1 1 calc R U . . .
C28 C 0.50376(19) 0.3944(4) 0.5987(2) 0.0439(13) Uani 1 1 d . . . . .
H28 H 0.5174 0.4531 0.5924 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3840(2) 0.5177(5) 0.6654(2) 0.0455(14) Uani 1 1 d . . . . .
C40 C 0.2391(2) 0.6097(5) 0.7443(2) 0.0479(14) Uani 1 1 d . . . . .
C27 C 0.5297(2) 0.3190(5) 0.6231(2) 0.0522(15) Uani 1 1 d . . . . .
H27 H 0.5610 0.3257 0.6339 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4825(3) 0.7758(5) 0.5894(4) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.4918 0.8395 0.5991 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2759(2) 0.6651(5) 0.7363(2) 0.0534(16) Uani 1 1 d . . . . .
H44 H 0.2755 0.7295 0.7241 0.064 Uiso 1 1 calc R U . . .
C39 C 0.2789(2) 0.4328(5) 0.6441(2) 0.0464(13) Uani 1 1 d . . . . .
H39 H 0.2988 0.3809 0.6553 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4668(2) 0.7521(5) 0.5364(3) 0.0660(19) Uani 1 1 d . . . . .
H33 H 0.4670 0.7993 0.5100 0.079 Uiso 1 1 calc R U . . .
C45 C 0.2515(2) 0.3921(5) 0.5163(2) 0.0526(16) Uani 1 1 d . . . . .
H45A H 0.2664 0.3371 0.5363 0.079 Uiso 1 1 calc R U . . .
H45B H 0.2263 0.3694 0.4889 0.079 Uiso 1 1 calc R U . . .
H45C H 0.2407 0.4355 0.5405 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4080(2) 0.5855(5) 0.7001(2) 0.0544(16) Uani 1 1 d . . . . .
H16 H 0.4040 0.6521 0.6927 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4845(2) 0.7059(5) 0.6280(3) 0.0600(17) Uani 1 1 d . . . . .
H31 H 0.4967 0.7207 0.6641 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3383(2) 0.7453(5) 0.6336(2) 0.0503(15) Uani 1 1 d . . . . .
H18 H 0.3334 0.7245 0.6669 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2526(3) 0.5174(5) 0.7641(2) 0.0577(17) Uani 1 1 d . . . . .
H41 H 0.2344 0.4679 0.7731 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3472(2) 0.8722(5) 0.5756(3) 0.0577(16) Uani 1 1 d . . . . .
H20 H 0.3493 0.9389 0.5690 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3914(2) 0.4201(6) 0.6767(2) 0.0569(16) Uani 1 1 d . . . . .
H12 H 0.3755 0.3736 0.6530 0.068 Uiso 1 1 calc R U . . .
C42 C 0.2998(3) 0.5142(6) 0.7677(2) 0.0626(19) Uani 1 1 d . . . . .
H42 H 0.3187 0.4612 0.7797 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2630(2) 0.5341(5) 0.4656(2) 0.0551(16) Uani 1 1 d . . . . .
H46A H 0.2537 0.5745 0.4922 0.083 Uiso 1 1 calc R U . . .
H46B H 0.2371 0.5185 0.4374 0.083 Uiso 1 1 calc R U . . .
H46C H 0.2850 0.5687 0.4506 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4381(2) 0.2991(5) 0.5922(2) 0.0512(15) Uani 1 1 d . . . . .
H24 H 0.4067 0.2929 0.5816 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3997(2) 0.4315(6) 0.3875(2) 0.0619(19) Uani 1 1 d . . . . .
H4 H 0.3880 0.4468 0.3513 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3402(2) 0.8406(5) 0.6238(3) 0.0604(17) Uani 1 1 d . . . . .
H19 H 0.3366 0.8858 0.6501 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5094(2) 0.2339(5) 0.6318(3) 0.0600(17) Uani 1 1 d . . . . .
H26 H 0.5271 0.1820 0.6485 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3132(2) 0.6032(6) 0.7503(2) 0.0607(19) Uani 1 1 d . . . . .
H43 H 0.3428 0.6193 0.7483 0.073 Uiso 1 1 calc R U . . .
C48 C 0.1934(3) 0.7351(5) 0.7713(3) 0.0649(19) Uani 1 1 d . . . . .
H48A H 0.2023 0.7140 0.8083 0.097 Uiso 1 1 calc R U . . .
H48B H 0.1634 0.7625 0.7649 0.097 Uiso 1 1 calc R U . . .
H48C H 0.2143 0.7838 0.7644 0.097 Uiso 1 1 calc R U . . .
C3 C 0.4173(2) 0.3439(7) 0.4062(2) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.4195 0.2894 0.3848 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4448(2) 0.4579(7) 0.7566(3) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.4653 0.4381 0.7878 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4215(2) 0.3902(6) 0.7218(3) 0.0637(18) Uani 1 1 d . . . . .
H13 H 0.4262 0.3237 0.7290 0.076 Uiso 1 1 calc R U . . .
C47 C 0.1594(3) 0.5771(6) 0.7394(3) 0.0667(19) Uani 1 1 d . . . . .
H47A H 0.1600 0.5258 0.7137 0.100 Uiso 1 1 calc R U . . .
H47B H 0.1299 0.6069 0.7320 0.100 Uiso 1 1 calc R U . . .
H47C H 0.1659 0.5502 0.7753 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4377(2) 0.5550(7) 0.7452(2) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.4537 0.6013 0.7690 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4633(3) 0.2230(6) 0.6165(3) 0.0676(19) Uani 1 1 d . . . . .
H25 H 0.4495 0.1644 0.6226 0.081 Uiso 1 1 calc R U . . .
B1 B 0.1592(3) 0.3414(5) 0.3874(2) 0.0482(16) Uani 1 1 d . . . . .
B2 B 0.1216(3) 0.3392(6) 0.7102(3) 0.061(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Fe1 2.8184(9) . ?
Pd1 P2 2.2297(15) . ?
Pd1 P1 2.3022(14) . ?
Pd1 N1 2.138(5) . ?
Pd1 C6 2.514(5) . ?
Fe1 C1 2.118(6) . ?
Fe1 C5 2.052(7) . ?
Fe1 C9 2.044(6) . ?
Fe1 C8 2.067(6) . ?
Fe1 C7 2.084(6) . ?
Fe1 C10 2.080(6) . ?
Fe1 C6 2.103(6) . ?
Fe1 C2 2.088(6) . ?
Fe1 C4 2.056(6) . ?
Fe1 C3 2.069(7) . ?
Fe2 C38 2.040(6) . ?
Fe2 C35 2.061(6) . ?
Fe2 C36 2.064(5) . ?
Fe2 C37 2.054(6) . ?
Fe2 C40 2.001(6) . ?
Fe2 C44 2.065(7) . ?
Fe2 C39 2.035(6) . ?
Fe2 C41 2.054(6) . ?
Fe2 C42 2.062(6) . ?
Fe2 C43 2.053(6) . ?
P2 C1 1.766(6) . ?
P2 C29 1.802(6) . ?
P2 C23 1.804(6) . ?
P1 C35 1.795(6) . ?
P1 C17 1.813(6) . ?
P1 C11 1.810(5) . ?
F1 B1 1.391(8) . ?
F4 B1 1.405(8) . ?
F2 B1 1.378(8) . ?
F3 B1 1.393(7) . ?
F8 B2 1.372(10) . ?
N1 C6 1.427(7) . ?
N1 C45 1.477(8) . ?
N1 C46 1.495(8) . ?
C1 C5 1.462(8) . ?
C1 C2 1.444(10) . ?
F5 B2 1.361(8) . ?
F6 B2 1.358(10) . ?
C29 C30 1.405(8) . ?
C29 C34 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C17 1.401(8) . ?
C22 C21 1.365(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(10) . ?
N2 C40 1.485(8) . ?
N2 C48 1.501(8) . ?
N2 C47 1.493(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.406(10) . ?
C38 C39 1.424(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.430(8) . ?
C9 C10 1.399(9) . ?
C35 C36 1.423(8) . ?
C35 C39 1.435(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.442(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.410(8) . ?
C37 H37 0.9500 . ?
C23 C28 1.379(8) . ?
C23 C24 1.383(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.428(9) . ?
C10 H10 0.9500 . ?
C10 C6 1.426(7) . ?
C17 C18 1.401(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(9) . ?
F7 B2 1.356(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(8) . ?
C11 C16 1.399(8) . ?
C11 C12 1.399(10) . ?
C40 C44 1.424(9) . ?
C40 C41 1.414(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(11) . ?
C32 C31 1.386(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.420(10) . ?
C39 H39 0.9500 . ?
C33 H33 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.380(9) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.356(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.436(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.413(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.381(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(11) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.396(10) . ?
C43 H43 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.389(11) . ?
C14 C15 1.393(11) . ?
C13 H13 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C15 H15 0.9500 . ?
C25 H25 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
P2 Pd1 Fe1 79.74(4) . . ?
P2 Pd1 P1 98.14(5) . . ?
P2 Pd1 C6 125.53(14) . . ?
P1 Pd1 Fe1 176.43(5) . . ?
P1 Pd1 C6 136.30(14) . . ?
N1 Pd1 Fe1 79.50(13) . . ?
N1 Pd1 P2 158.79(13) . . ?
N1 Pd1 P1 102.37(13) . . ?
N1 Pd1 C6 34.54(18) . . ?
C6 Pd1 Fe1 46.02(14) . . ?
C1 Fe1 Pd1 70.28(17) . . ?
C5 Fe1 Pd1 86.01(19) . . ?
C5 Fe1 C1 41.0(2) . . ?
C5 Fe1 C8 161.7(2) . . ?
C5 Fe1 C7 158.3(3) . . ?
C5 Fe1 C10 111.3(3) . . ?
C5 Fe1 C6 125.2(3) . . ?
C5 Fe1 C2 68.1(3) . . ?
C5 Fe1 C4 39.9(3) . . ?
C5 Fe1 C3 66.8(3) . . ?
C9 Fe1 Pd1 125.63(18) . . ?
C9 Fe1 C1 162.8(2) . . ?
C9 Fe1 C5 126.9(2) . . ?
C9 Fe1 C8 40.7(2) . . ?
C9 Fe1 C7 67.1(2) . . ?
C9 Fe1 C10 39.7(3) . . ?
C9 Fe1 C6 66.3(2) . . ?
C9 Fe1 C2 131.0(3) . . ?
C9 Fe1 C4 95.8(2) . . ?
C9 Fe1 C3 97.8(3) . . ?
C8 Fe1 Pd1 112.23(17) . . ?
C8 Fe1 C1 145.5(2) . . ?
C8 Fe1 C7 39.7(2) . . ?
C8 Fe1 C10 67.8(3) . . ?
C8 Fe1 C6 66.8(3) . . ?
C8 Fe1 C2 108.9(3) . . ?
C8 Fe1 C3 98.9(3) . . ?
C7 Fe1 Pd1 72.53(16) . . ?
C7 Fe1 C1 128.8(2) . . ?
C7 Fe1 C6 39.9(2) . . ?
C7 Fe1 C2 117.5(3) . . ?
C10 Fe1 Pd1 91.87(17) . . ?
C10 Fe1 C1 145.8(3) . . ?
C10 Fe1 C7 67.6(2) . . ?
C10 Fe1 C6 39.9(2) . . ?
C10 Fe1 C2 168.6(2) . . ?
C6 Fe1 Pd1 59.34(14) . . ?
C6 Fe1 C1 129.3(2) . . ?
C2 Fe1 Pd1 99.38(17) . . ?
C2 Fe1 C1 40.2(3) . . ?
C2 Fe1 C6 150.2(2) . . ?
C4 Fe1 Pd1 125.9(2) . . ?
C4 Fe1 C1 67.4(2) . . ?
C4 Fe1 C8 121.8(3) . . ?
C4 Fe1 C7 161.2(2) . . ?
C4 Fe1 C10 104.9(3) . . ?
C4 Fe1 C6 141.7(3) . . ?
C4 Fe1 C2 66.9(3) . . ?
C4 Fe1 C3 39.0(3) . . ?
C3 Fe1 Pd1 136.56(18) . . ?
C3 Fe1 C1 67.0(3) . . ?
C3 Fe1 C7 131.9(3) . . ?
C3 Fe1 C10 128.7(2) . . ?
C3 Fe1 C6 163.6(3) . . ?
C3 Fe1 C2 40.0(2) . . ?
C38 Fe2 C35 69.0(2) . . ?
C38 Fe2 C36 68.7(3) . . ?
C38 Fe2 C37 40.2(3) . . ?
C38 Fe2 C44 158.8(3) . . ?
C38 Fe2 C41 103.7(3) . . ?
C38 Fe2 C42 120.3(3) . . ?
C38 Fe2 C43 157.3(3) . . ?
C35 Fe2 C36 40.4(2) . . ?
C35 Fe2 C44 123.6(3) . . ?
C35 Fe2 C42 126.2(3) . . ?
C36 Fe2 C44 108.8(3) . . ?
C37 Fe2 C35 68.3(2) . . ?
C37 Fe2 C36 41.0(2) . . ?
C37 Fe2 C44 124.3(3) . . ?
C37 Fe2 C42 154.7(3) . . ?
C40 Fe2 C38 121.1(3) . . ?
C40 Fe2 C35 158.3(3) . . ?
C40 Fe2 C36 121.8(2) . . ?
C40 Fe2 C37 106.1(2) . . ?
C40 Fe2 C44 41.0(3) . . ?
C40 Fe2 C39 158.2(3) . . ?
C40 Fe2 C41 40.8(3) . . ?
C40 Fe2 C42 67.8(3) . . ?
C40 Fe2 C43 67.7(3) . . ?
C39 Fe2 C38 40.9(2) . . ?
C39 Fe2 C35 41.0(2) . . ?
C39 Fe2 C36 68.4(2) . . ?
C39 Fe2 C37 67.9(3) . . ?
C39 Fe2 C44 159.4(3) . . ?
C39 Fe2 C41 122.0(3) . . ?
C39 Fe2 C42 108.1(3) . . ?
C39 Fe2 C43 123.9(3) . . ?
C41 Fe2 C35 160.6(3) . . ?
C41 Fe2 C36 155.4(3) . . ?
C41 Fe2 C37 118.4(3) . . ?
C41 Fe2 C44 69.4(3) . . ?
C41 Fe2 C42 40.8(3) . . ?
C42 Fe2 C36 163.0(3) . . ?
C42 Fe2 C44 68.2(3) . . ?
C43 Fe2 C35 111.0(3) . . ?
C43 Fe2 C36 127.0(3) . . ?
C43 Fe2 C37 162.4(3) . . ?
C43 Fe2 C44 40.3(3) . . ?
C43 Fe2 C41 68.5(3) . . ?
C43 Fe2 C42 40.2(3) . . ?
C1 P2 Pd1 92.3(2) . . ?
C1 P2 C29 110.5(3) . . ?
C1 P2 C23 103.7(3) . . ?
C29 P2 Pd1 119.4(2) . . ?
C29 P2 C23 109.0(3) . . ?
C23 P2 Pd1 119.0(2) . . ?
C35 P1 Pd1 112.11(19) . . ?
C35 P1 C17 106.3(3) . . ?
C35 P1 C11 104.4(3) . . ?
C17 P1 Pd1 110.47(19) . . ?
C11 P1 Pd1 113.6(2) . . ?
C11 P1 C17 109.5(3) . . ?
C6 N1 Pd1 87.3(3) . . ?
C6 N1 C45 111.1(5) . . ?
C6 N1 C46 113.6(5) . . ?
C45 N1 Pd1 121.6(3) . . ?
C45 N1 C46 110.7(5) . . ?
C46 N1 Pd1 110.7(4) . . ?
P2 C1 Fe1 114.3(3) . . ?
C5 C1 Fe1 67.1(3) . . ?
C5 C1 P2 127.8(5) . . ?
C2 C1 Fe1 68.8(3) . . ?
C2 C1 P2 123.8(4) . . ?
C2 C1 C5 105.8(5) . . ?
C30 C29 P2 119.1(5) . . ?
C34 C29 P2 121.4(5) . . ?
C34 C29 C30 119.0(6) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 120.1(6) . . ?
Fe1 C5 H5 123.5 . . ?
C1 C5 Fe1 71.9(4) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Fe1 70.2(4) . . ?
C4 C5 C1 107.8(7) . . ?
C4 C5 H5 126.1 . . ?
C40 N2 C48 109.8(5) . . ?
C40 N2 C47 112.4(5) . . ?
C47 N2 C48 113.1(5) . . ?
Fe2 C38 H38 125.5 . . ?
C37 C38 Fe2 70.5(4) . . ?
C37 C38 H38 126.2 . . ?
C37 C38 C39 107.6(6) . . ?
C39 C38 Fe2 69.4(4) . . ?
C39 C38 H38 126.2 . . ?
Fe1 C9 H9 124.4 . . ?
C8 C9 Fe1 70.5(3) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 Fe1 71.5(3) . . ?
C10 C9 H9 125.1 . . ?
C10 C9 C8 109.8(5) . . ?
P1 C35 Fe2 133.9(3) . . ?
C36 C35 Fe2 69.9(3) . . ?
C36 C35 P1 126.9(5) . . ?
C36 C35 C39 107.4(5) . . ?
C39 C35 Fe2 68.5(3) . . ?
C39 C35 P1 125.0(4) . . ?
Fe2 C36 H36 126.4 . . ?
C35 C36 Fe2 69.7(3) . . ?
C35 C36 H36 126.3 . . ?
C35 C36 C37 107.5(6) . . ?
C37 C36 Fe2 69.1(3) . . ?
C37 C36 H36 126.3 . . ?
Fe1 C8 H8 125.5 . . ?
C9 C8 Fe1 68.8(3) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 Fe1 70.8(3) . . ?
C7 C8 C9 107.0(6) . . ?
C7 C8 H8 126.5 . . ?
Fe2 C37 H37 126.8 . . ?
C38 C37 Fe2 69.4(3) . . ?
C38 C37 C36 108.9(6) . . ?
C38 C37 H37 125.6 . . ?
C36 C37 Fe2 69.9(3) . . ?
C36 C37 H37 125.6 . . ?
C28 C23 P2 120.7(4) . . ?
C28 C23 C24 120.4(6) . . ?
C24 C23 P2 118.5(4) . . ?
Fe1 C7 H7 125.3 . . ?
C8 C7 Fe1 69.5(3) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 C6 108.0(5) . . ?
C6 C7 Fe1 70.8(3) . . ?
C6 C7 H7 126.0 . . ?
Fe1 C10 H10 125.2 . . ?
C9 C10 Fe1 68.8(3) . . ?
C9 C10 H10 126.6 . . ?
C9 C10 C6 106.9(5) . . ?
C6 C10 Fe1 71.0(3) . . ?
C6 C10 H10 126.6 . . ?
C22 C17 P1 118.6(5) . . ?
C18 C17 P1 123.7(5) . . ?
C18 C17 C22 117.8(6) . . ?
Fe1 C6 Pd1 74.64(16) . . ?
N1 C6 Pd1 58.1(3) . . ?
N1 C6 Fe1 130.0(4) . . ?
N1 C6 C7 124.8(5) . . ?
C7 C6 Pd1 93.2(3) . . ?
C7 C6 Fe1 69.3(3) . . ?
C10 C6 Pd1 126.8(4) . . ?
C10 C6 Fe1 69.2(3) . . ?
C10 C6 N1 126.8(6) . . ?
C10 C6 C7 108.4(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.4 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.3 . . ?
Fe1 C2 H2 125.0 . . ?
C1 C2 Fe1 71.0(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 69.3(4) . . ?
C3 C2 C1 107.5(7) . . ?
C3 C2 H2 126.3 . . ?
C29 C34 H34 120.5 . . ?
C33 C34 C29 119.0(7) . . ?
C33 C34 H34 120.5 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C16 C11 P1 123.7(5) . . ?
C16 C11 C12 118.9(5) . . ?
C12 C11 P1 117.4(5) . . ?
N2 C40 Fe2 126.6(4) . . ?
C44 C40 Fe2 71.9(3) . . ?
C44 C40 N2 121.5(6) . . ?
C41 C40 Fe2 71.6(3) . . ?
C41 C40 N2 127.0(6) . . ?
C41 C40 C44 111.4(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27 120.3 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(7) . . ?
Fe2 C44 H44 127.5 . . ?
C40 C44 Fe2 67.1(3) . . ?
C40 C44 H44 127.4 . . ?
C43 C44 Fe2 69.4(4) . . ?
C43 C44 C40 105.1(6) . . ?
C43 C44 H44 127.4 . . ?
Fe2 C39 H39 125.8 . . ?
C38 C39 Fe2 69.7(3) . . ?
C38 C39 C35 108.7(6) . . ?
C38 C39 H39 125.6 . . ?
C35 C39 Fe2 70.5(3) . . ?
C35 C39 H39 125.6 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(7) . . ?
C32 C33 H33 119.3 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.5(7) . . ?
C15 C16 H16 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
Fe2 C41 H41 126.7 . . ?
C40 C41 Fe2 67.6(3) . . ?
C40 C41 H41 127.3 . . ?
C40 C41 C42 105.3(7) . . ?
C42 C41 Fe2 69.9(4) . . ?
C42 C41 H41 127.3 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
Fe2 C42 H42 126.9 . . ?
C41 C42 Fe2 69.3(3) . . ?
C41 C42 H42 125.7 . . ?
C43 C42 Fe2 69.6(3) . . ?
C43 C42 C41 108.5(6) . . ?
C43 C42 H42 125.7 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
Fe1 C4 H4 125.4 . . ?
C5 C4 Fe1 69.9(4) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 Fe1 71.0(4) . . ?
C3 C4 C5 109.4(6) . . ?
C3 C4 H4 125.3 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
Fe2 C43 H43 125.9 . . ?
C44 C43 Fe2 70.3(3) . . ?
C44 C43 H43 125.2 . . ?
C42 C43 Fe2 70.3(4) . . ?
C42 C43 C44 109.6(6) . . ?
C42 C43 H43 125.2 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Fe1 C3 H3 125.6 . . ?
C2 C3 Fe1 70.7(4) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 Fe1 70.0(4) . . ?
C4 C3 C2 109.4(7) . . ?
C4 C3 H3 125.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
F1 B1 F4 109.1(5) . . ?
F1 B1 F3 109.1(5) . . ?
F2 B1 F1 110.7(6) . . ?
F2 B1 F4 108.5(5) . . ?
F2 B1 F3 109.3(6) . . ?
F3 B1 F4 110.0(6) . . ?
F5 B2 F8 109.9(6) . . ?
F6 B2 F8 112.0(7) . . ?
F6 B2 F5 107.1(8) . . ?
F7 B2 F8 111.8(8) . . ?
F7 B2 F5 108.3(7) . . ?
F7 B2 F6 107.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C1 Fe1 -18.3(3) . . . . ?
Pd1 P2 C1 C5 60.7(6) . . . . ?
Pd1 P2 C1 C2 -98.2(5) . . . . ?
Pd1 P2 C29 C30 95.8(5) . . . . ?
Pd1 P2 C29 C34 -76.1(6) . . . . ?
Pd1 P2 C23 C28 -170.7(4) . . . . ?
Pd1 P2 C23 C24 16.1(5) . . . . ?
Pd1 P1 C35 Fe2 163.6(3) . . . . ?
Pd1 P1 C35 C36 -99.0(5) . . . . ?
Pd1 P1 C35 C39 70.4(5) . . . . ?
Pd1 P1 C17 C22 -1.4(5) . . . . ?
Pd1 P1 C17 C18 178.8(4) . . . . ?
Pd1 P1 C11 C16 132.0(5) . . . . ?
Pd1 P1 C11 C12 -49.2(5) . . . . ?
Pd1 N1 C6 Fe1 -21.8(5) . . . . ?
Pd1 N1 C6 C7 69.4(6) . . . . ?
Pd1 N1 C6 C10 -114.5(6) . . . . ?
Fe1 C1 C5 C4 -61.3(4) . . . . ?
Fe1 C1 C2 C3 60.0(4) . . . . ?
Fe1 C5 C4 C3 -60.2(5) . . . . ?
Fe1 C9 C8 C7 60.8(4) . . . . ?
Fe1 C9 C10 C6 -61.1(4) . . . . ?
Fe1 C8 C7 C6 60.6(4) . . . . ?
Fe1 C7 C6 Pd1 -72.27(17) . . . . ?
Fe1 C7 C6 N1 -125.0(5) . . . . ?
Fe1 C7 C6 C10 58.3(4) . . . . ?
Fe1 C10 C6 Pd1 50.3(4) . . . . ?
Fe1 C10 C6 N1 125.0(6) . . . . ?
Fe1 C10 C6 C7 -58.4(4) . . . . ?
Fe1 C2 C3 C4 59.5(5) . . . . ?
Fe1 C4 C3 C2 -59.9(5) . . . . ?
Fe2 C38 C37 C36 58.8(4) . . . . ?
Fe2 C38 C39 C35 -59.9(4) . . . . ?
Fe2 C35 C36 C37 -59.1(4) . . . . ?
Fe2 C35 C39 C38 59.4(4) . . . . ?
Fe2 C36 C37 C38 -58.5(4) . . . . ?
Fe2 C40 C44 C43 -59.4(4) . . . . ?
Fe2 C40 C41 C42 60.1(4) . . . . ?
Fe2 C44 C43 C42 -59.4(4) . . . . ?
Fe2 C41 C42 C43 58.7(4) . . . . ?
Fe2 C42 C43 C44 59.4(4) . . . . ?
P2 C1 C5 Fe1 -103.7(5) . . . . ?
P2 C1 C5 C4 -165.0(5) . . . . ?
P2 C1 C2 Fe1 105.7(5) . . . . ?
P2 C1 C2 C3 165.7(5) . . . . ?
P2 C29 C30 C31 -171.5(5) . . . . ?
P2 C29 C34 C33 171.4(5) . . . . ?
P2 C23 C28 C27 -173.1(4) . . . . ?
P2 C23 C24 C25 173.0(5) . . . . ?
P1 C35 C36 Fe2 -130.5(5) . . . . ?
P1 C35 C36 C37 170.4(4) . . . . ?
P1 C35 C39 Fe2 129.4(4) . . . . ?
P1 C35 C39 C38 -171.2(4) . . . . ?
P1 C17 C18 C19 178.5(5) . . . . ?
P1 C11 C16 C15 177.4(5) . . . . ?
P1 C11 C12 C13 -177.9(5) . . . . ?
C1 P2 C29 C30 -159.2(5) . . . . ?
C1 P2 C29 C34 28.9(6) . . . . ?
C1 P2 C23 C28 88.8(5) . . . . ?
C1 P2 C23 C24 -84.4(5) . . . . ?
C1 C5 C4 Fe1 62.4(4) . . . . ?
C1 C5 C4 C3 2.2(8) . . . . ?
C1 C2 C3 Fe1 -61.1(5) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C29 P2 C1 Fe1 -140.9(3) . . . . ?
C29 P2 C1 C5 -61.9(6) . . . . ?
C29 P2 C1 C2 139.2(5) . . . . ?
C29 P2 C23 C28 -28.9(5) . . . . ?
C29 P2 C23 C24 157.9(5) . . . . ?
C29 C30 C31 C32 1.3(11) . . . . ?
C29 C34 C33 C32 -1.5(11) . . . . ?
C22 C17 C18 C19 -1.3(9) . . . . ?
C22 C21 C20 C19 -2.0(11) . . . . ?
C5 C1 C2 Fe1 -57.1(4) . . . . ?
C5 C1 C2 C3 2.8(7) . . . . ?
C5 C4 C3 Fe1 59.5(5) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
N2 C40 C44 Fe2 -122.4(5) . . . . ?
N2 C40 C44 C43 178.2(5) . . . . ?
N2 C40 C41 Fe2 122.5(6) . . . . ?
N2 C40 C41 C42 -177.4(5) . . . . ?
C9 C8 C7 Fe1 -59.5(4) . . . . ?
C9 C8 C7 C6 1.1(7) . . . . ?
C9 C10 C6 Pd1 110.1(5) . . . . ?
C9 C10 C6 Fe1 59.7(4) . . . . ?
C9 C10 C6 N1 -175.2(5) . . . . ?
C9 C10 C6 C7 1.3(7) . . . . ?
C35 P1 C17 C22 -123.3(5) . . . . ?
C35 P1 C17 C18 56.9(5) . . . . ?
C35 P1 C11 C16 -105.6(5) . . . . ?
C35 P1 C11 C12 73.2(5) . . . . ?
C35 C36 C37 Fe2 59.4(4) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C36 C35 C39 Fe2 -59.4(4) . . . . ?
C36 C35 C39 C38 0.0(6) . . . . ?
C8 C9 C10 Fe1 60.4(4) . . . . ?
C8 C9 C10 C6 -0.7(7) . . . . ?
C8 C7 C6 Pd1 -132.1(4) . . . . ?
C8 C7 C6 Fe1 -59.8(4) . . . . ?
C8 C7 C6 N1 175.2(5) . . . . ?
C8 C7 C6 C10 -1.5(7) . . . . ?
C37 C38 C39 Fe2 60.4(4) . . . . ?
C37 C38 C39 C35 0.5(6) . . . . ?
C23 P2 C1 Fe1 102.3(3) . . . . ?
C23 P2 C1 C5 -178.6(5) . . . . ?
C23 P2 C1 C2 22.4(6) . . . . ?
C23 P2 C29 C30 -45.8(6) . . . . ?
C23 P2 C29 C34 142.3(5) . . . . ?
C23 C28 C27 C26 0.2(9) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C10 C9 C8 Fe1 -61.0(4) . . . . ?
C10 C9 C8 C7 -0.2(7) . . . . ?
C17 P1 C35 Fe2 -75.6(5) . . . . ?
C17 P1 C35 C36 21.8(6) . . . . ?
C17 P1 C35 C39 -168.8(4) . . . . ?
C17 P1 C11 C16 8.0(6) . . . . ?
C17 P1 C11 C12 -173.3(5) . . . . ?
C17 C22 C21 C20 0.6(10) . . . . ?
C17 C18 C19 C20 0.0(11) . . . . ?
C21 C22 C17 P1 -178.8(5) . . . . ?
C21 C22 C17 C18 1.0(9) . . . . ?
C21 C20 C19 C18 1.6(11) . . . . ?
C30 C29 C34 C33 -0.5(10) . . . . ?
C2 C1 C5 Fe1 58.2(4) . . . . ?
C2 C1 C5 C4 -3.1(7) . . . . ?
C34 C29 C30 C31 0.6(10) . . . . ?
C28 C23 C24 C25 -0.2(9) . . . . ?
C28 C27 C26 C25 -0.2(10) . . . . ?
C11 P1 C35 Fe2 40.2(5) . . . . ?
C11 P1 C35 C36 137.5(5) . . . . ?
C11 P1 C35 C39 -53.0(5) . . . . ?
C11 P1 C17 C22 124.4(5) . . . . ?
C11 P1 C17 C18 -55.3(6) . . . . ?
C11 C16 C15 C14 0.9(10) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C40 C44 C43 Fe2 57.9(4) . . . . ?
C40 C44 C43 C42 -1.5(6) . . . . ?
C40 C41 C42 Fe2 -58.6(4) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C27 C26 C25 C24 0.1(11) . . . . ?
C44 C40 C41 Fe2 -61.2(4) . . . . ?
C44 C40 C41 C42 -1.1(6) . . . . ?
C39 C38 C37 Fe2 -59.7(4) . . . . ?
C39 C38 C37 C36 -0.9(6) . . . . ?
C39 C35 C36 Fe2 58.5(4) . . . . ?
C39 C35 C36 C37 -0.6(6) . . . . ?
C33 C32 C31 C30 -3.3(11) . . . . ?
C45 N1 C6 Pd1 -123.0(4) . . . . ?
C45 N1 C6 Fe1 -144.8(5) . . . . ?
C45 N1 C6 C7 -53.6(7) . . . . ?
C45 N1 C6 C10 122.5(6) . . . . ?
C16 C11 C12 C13 0.9(10) . . . . ?
C31 C32 C33 C34 3.4(11) . . . . ?
C41 C40 C44 Fe2 61.0(4) . . . . ?
C41 C40 C44 C43 1.6(6) . . . . ?
C41 C42 C43 Fe2 -58.5(4) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C12 C11 C16 C15 -1.4(9) . . . . ?
C46 N1 C6 Pd1 111.5(5) . . . . ?
C46 N1 C6 Fe1 89.7(6) . . . . ?
C46 N1 C6 C7 -179.1(5) . . . . ?
C46 N1 C6 C10 -3.1(8) . . . . ?
C24 C23 C28 C27 0.0(8) . . . . ?
C48 N2 C40 Fe2 -150.5(5) . . . . ?
C48 N2 C40 C44 -60.4(7) . . . . ?
C48 N2 C40 C41 115.6(6) . . . . ?
C13 C14 C15 C16 0.1(11) . . . . ?
C47 N2 C40 Fe2 82.7(6) . . . . ?
C47 N2 C40 C44 172.8(5) . . . . ?
C47 N2 C40 C41 -11.2(8) . . . . ?
C15 C14 C13 C12 -0.6(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.594 0.508 -0.169 2608.3 883.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 96.9
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 142.8
_STOE_evaluation_LANA_max_2theta_desired 142.8
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 22338
_STOE_evaluation_LANA_number_refls_outliers 4862
_STOE_evaluation_LANA_number_refls_total 27200
_STOE_evaluation_LANA_number_refls_unique 10217
_STOE_evaluation_LANA_number_refls_written 22338
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.9   28.3   43.7   59.1   74.5   89.9  105.3  120.7  136.1
#----------------------------------------------------------------------------
<Resolution>    5.70   3.02   2.01   1.54   1.27   1.09   0.97   0.89   0.84
N(total)         165    726   1626   2634   5835   5942   4259   4304   1709
<Redundancy>     1.9    1.9    2.1    2.1    3.0    2.6    2.0    2.0    1.3
Complet. [%%]    95.5   97.4   97.8   98.7  100.0  100.0   96.7   99.8   84.9
<I/sigma>      240.2  110.8   59.1   34.0   14.7    8.7    6.3    5.0    4.1
R(int)         0.044  0.069  0.066  0.046  0.048  0.069  0.094  0.126  0.191
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1331
_STOE_measurement_max_exposure_per_frame '100.0 s'
_STOE_measurement_mean_exposure_per_frame '100.0 s'
_STOE_measurement_min_exposure_per_frame '100.0 s'
_STOE_measurement_total_exposure_time '24.1 h'
_STOE_measurement_total_frame_number 867
_STOE_measurement_total_run_number 14
_STOE_measurement_tube_power     '30.0 W'
